{"pert_id":"BRD-A08715367","pert_iname":"L-theanine","canonical_smiles":"CCNC(=O)CCC(N)C(O)=O","inchi_key":"DATAGRPVKZEWHA-UHFFFAOYSA-N","compound_aliases":"l-theanine","NameAliasMer":"L-theanine","Ntar":0,"isLAD":true}
{"pert_id":"BRD-A12237696","pert_iname":"L-citrulline","canonical_smiles":"NC(CCCNC(N)=O)C(O)=O","inchi_key":"RHGKLRLOHDJJDR-UHFFFAOYSA-N","compound_aliases":"l-citrulline","NameAliasMer":"L-citrulline","t_gn_sym":"ASS1; DDAH1; DDAH2; NOS1; NOS2; NOS3; OTC; PADI1; PADI2; PADI3; PADI4; PADI6","mergeTargets":"ASS1; DDAH1; DDAH2; NOS1; NOS2; NOS3; OTC; PADI1; PADI2; PADI3; PADI4; PADI6","Ntar":12,"isLAD":false,"Target_pathway":"Cardiac conduction; Chromatin modifying enzymes; Chromatin organization; Cytokine Signaling in Immune system; Disease; ESR-mediated signaling; Extra-nuclear estrogen signaling; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Ion homeostasis; Metabolism; Metabolism of amino acids and derivatives; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitochondrial protein import; Muscle contraction; NOSIP mediated eNOS trafficking; NOSTRIN mediated eNOS trafficking; Neutrophil degranulation; Nitric oxide stimulates guanylate cyclase; Peroxisomal protein import; Platelet homeostasis; Protein localization; ROS and RNS production in phagocytes; Response of Mtb to phagocytosis; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Suppression of phagosomal maturation; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Urea cycle; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; eNOS activation"}
{"pert_id":"BRD-A18795974","pert_iname":"BRD-A18795974","canonical_smiles":"CCCN(CCC)C1CCc2ccc(O)cc2C1","inchi_key":"BLYMJBIZMIGWFK-UHFFFAOYSA-N","compound_aliases":"7-hydroxy-DPAT","NameAliasMer":"7-hydroxy-DPAT","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A27924917","pert_iname":"BRD-A27924917","canonical_smiles":"NCC(O)(CS(O)(=O)=O)c1ccc(Cl)cc1","inchi_key":"WBSMZVIMANOCNX-UHFFFAOYSA-N","compound_aliases":"2-hydroxysaclofen","is_touchstone":0,"pubchem_cid":"1564","chembl_id":"CHEMBL1256573","molregno":705562,"PubChem_ID":1564,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"2-hydroxysaclofen","t_gn_sym":"GABBR1; GABBR2","mergeTargets":"GABBR1; GABBR2","Ntar":2,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A35931254","pert_iname":"BRD-A35931254","canonical_smiles":"CN1CCc2cccc-3c2C1Cc1ccc(O)c(O)c-31","inchi_key":"VMWNQDUVQKEIOC-UHFFFAOYSA-N","compound_aliases":"r(-)-apomorphine","NameAliasMer":"r(-)-apomorphine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A39230911","pert_iname":"chlorphensin","canonical_smiles":"NC(=O)OCC(O)COc1ccc(Cl)cc1","inchi_key":"SKPLBLUECSEIFO-UHFFFAOYSA-N","compound_aliases":"chlorphenesin-carbamate","NameAliasMer":"chlorphensin","MOAclue":"Muscle relaxant","mergeMOA":"Muscle relaxant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A77577770","pert_iname":"BRD-A77577770","canonical_smiles":"CCCCCCCCCCCCCCCC(=O)OC(CC(O)=O)C[N+](C)(C)C","inchi_key":"XOMRRQXKHMYMOC-UHFFFAOYSA-O","compound_aliases":"palmitoylcarnitine","is_touchstone":0,"pubchem_cid":"363417","NameAliasMer":"palmitoylcarnitine","t_gn_sym":"CPT1A; CPT1B; CPT1C; CPT2; SLC25A20","mergeTargets":"CPT1A; CPT1B; CPT1C; CPT2; SLC25A20","Ntar":5,"isLAD":false,"Target_pathway":"Carnitine metabolism; Circadian Clock; Fatty acid metabolism; Metabolism; Metabolism of lipids; PPARA activates gene expression; RORA activates gene expression; Regulation of lipid metabolism by PPARalpha; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid"}
{"pert_id":"BRD-A86415025","pert_iname":"BRD-A86415025","canonical_smiles":"C(C(N1CCCCC1)c1ccccc1)c1ccccc1","inchi_key":"JQWJJJYHVHNXJH-UHFFFAOYSA-N","compound_aliases":"1-(1,2-diphenylethyl)piperidine-(+/-)","NameAliasMer":"1-(1,2-diphenylethyl)piperidine-(+/-)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05674516","pert_iname":"PSI-7976","canonical_smiles":"CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1","inchi_key":"TTZHDVOVKQGIBA-YBSJRAAASA-N","compound_aliases":"sofosbuvir","NameAliasMer":"PSI-7976","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10673031","pert_iname":"S-isopropylisothiourea","canonical_smiles":"CC(C)SC(N)=N","inchi_key":"XSSNABKEYXKKMK-UHFFFAOYSA-N","compound_aliases":"s-isopropylisothiourea","NameAliasMer":"S-isopropylisothiourea","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13994703","pert_iname":"BRD-K13994703","canonical_smiles":"CC(C)NC[C@H](O)COc1cccc2ccccc12","inchi_key":"AQHHHDLHHXJYJD-AWEZNQCLSA-N","compound_aliases":"propranolol-(S)","NameAliasMer":"propranolol-(S)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17874705","pert_iname":"BRD-K17874705","canonical_smiles":"NCCc1ccccn1","inchi_key":"XPQIPUZPSLAZDV-UHFFFAOYSA-N","compound_aliases":"2-pyridylethylamine","is_touchstone":0,"pubchem_cid":"75919","chembl_id":"CHEMBL32813","molregno":47599,"PubChem_ID":75919,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"2-pyridylethylamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19203487","pert_iname":"SPP-301","canonical_smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(nc1OC)-c1ccncc1","inchi_key":"YBWLTKFZAOSWSM-UHFFFAOYSA-N","compound_aliases":"avosentan","NameAliasMer":"SPP-301","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25075681","pert_iname":"SR-48692","canonical_smiles":"COc1cccc(OC)c1-c1cc(nn1-c1ccnc2cc(Cl)ccc12)C(=O)NC1(C2CC3CC(C2)CC1C3)C(O)=O","inchi_key":"DYLJVOXRWLXDIG-UHFFFAOYSA-N","compound_aliases":"meclinertant","is_touchstone":0,"pubchem_cid":"119192","chembl_id":"CHEMBL506981","molregno":457258,"PubChem_ID":119192,"DrugBank_ID":"DB06455","pref_name":"REMINERTANT","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-tant","usan_stem_definition":"tachykinin (neurokinin) receptor antagonists: neurotensin receptor antagonists","withdrawn_flag":0,"mechanism_of_action":"Neurotensin receptor 1 antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"SR-48692","mergeMOA":"Neurotensin receptor 1 antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25835157","pert_iname":"PRT-062070","canonical_smiles":"CCS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1","inchi_key":"BGLPECHZZQDNCD-UHFFFAOYSA-N","compound_aliases":"cerdulatinib","NameAliasMer":"PRT-062070","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26341917","pert_iname":"L-ergothioneine","canonical_smiles":"C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(O)=O","inchi_key":"SSISHJJTAXXQAX-ZETCQYMHSA-O","compound_aliases":"l-ergothioneine","NameAliasMer":"L-ergothioneine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27853494","pert_iname":"BRD-K27853494","canonical_smiles":"C[C@@H](N)[C@@H](O)c1ccccc1","inchi_key":"DLNKOYKMWOXYQA-VXNVDRBHSA-N","compound_aliases":"phenylpropanolamine","NameAliasMer":"phenylpropanolamine","t_gn_sym":"ADRA2B; ADRA2C; ADRB1; ADRB2; DRD1","mergeTargets":"ADRA2B; ADRA2C; ADRB1; ADRB2; DRD1","Ntar":5,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K28308851","pert_iname":"BRD-K28308851","canonical_smiles":"C[C@H](N)Cc1c[nH]cn1","inchi_key":"XNQIOISZPFVUFG-YFKPBYRVSA-N","compound_aliases":"alpha-methylhistamine-dihydrobromide-(S)-(+)","is_touchstone":0,"pubchem_cid":"6603865","chembl_id":"CHEMBL11919","molregno":10352,"PubChem_ID":6603865,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"alpha-methylhistamine-dihydrobromide-(S)-(+)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29133151","pert_iname":"BRD-K29133151","canonical_smiles":"OC(=O)CCCC=C/C[C@@H]1CO[C@@H](O[C@@H]1c1ccccc1O)C(F)(F)F","inchi_key":"ZWAVGFSZMACJHA-PMNBYGLBSA-N","compound_aliases":"ICI-185,282","NameAliasMer":"ICI-185,282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29968218","pert_iname":"KX-2391","canonical_smiles":"O=C(Cc1ccc(cn1)-c1ccc(OCCN2CCOCC2)cc1)NCc1ccccc1","inchi_key":"HUNGUWOZPQBXGX-UHFFFAOYSA-N","compound_aliases":"KX-2-391","NameAliasMer":"KX-2391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33422401","pert_iname":"PMSF","canonical_smiles":"FS(=O)(=O)Cc1ccccc1","inchi_key":"YBYRMVIVWMBXKQ-UHFFFAOYSA-N","compound_aliases":"pmsf","is_touchstone":0,"pubchem_cid":"4784","chembl_id":"CHEMBL190503","molregno":318453,"PubChem_ID":4784,"pref_name":"PHENYLMETHYLSULFONYLFLUORIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PMSF","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36363294","pert_iname":"I-BET-151","canonical_smiles":"COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C","inchi_key":"VUVUVNZRUGEAHB-CYBMUJFWSA-N","compound_aliases":"GSK-1210151A","NameAliasMer":"I-BET-151","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36381762","pert_iname":"BRD-K36381762","canonical_smiles":"Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O","inchi_key":"APSUXPSYBJVPPS-YAUKWVCOSA-N","compound_aliases":"nor-binaltorphimine-dihydrochloride","NameAliasMer":"nor-binaltorphimine-dihydrochloride","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42205652","pert_iname":"BRD-K42205652","canonical_smiles":"[O-][N+](=O)C=Cc1ccc2OCOc2c1","inchi_key":"KFLWBZPSJQPRDD-ONEGZZNKSA-N","compound_aliases":"MNS-(3,4-methylenedioxy-nitrostyrene)","NameAliasMer":"MNS-(3,4-methylenedioxy-nitrostyrene)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45437867","pert_iname":"BRD-K45437867","canonical_smiles":"Cc1ccc(C[N+](C)(C)C)o1","inchi_key":"KOWVJDFMEZKDDT-UHFFFAOYSA-N","compound_aliases":"5-methylfurmethiodide","is_touchstone":0,"pubchem_cid":"4141","chembl_id":"CHEMBL92387","molregno":146267,"PubChem_ID":4141,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"5-methylfurmethiodide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49468759","pert_iname":"KIN001-266","canonical_smiles":"CCN1CCC(CC1)n1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1","inchi_key":"PHNZIIMWDVXPGG-UHFFFAOYSA-N","compound_aliases":"KIN-001-266","is_touchstone":0,"pubchem_cid":"44143370","chembl_id":"CHEMBL527026","molregno":501148,"PubChem_ID":44143370,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KIN001-266","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62277907","pert_iname":"PYM-50028","canonical_smiles":"C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1","inchi_key":"GMBQZIIUCVWOCD-WWASVFFGSA-N","compound_aliases":"sarsagenin","NameAliasMer":"PYM-50028","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66766661","pert_iname":"BRD-K66766661","canonical_smiles":"CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C","inchi_key":"RSEPBGGWRJCQGY-RBRWEJTLSA-N","compound_aliases":"17-beta-estradiol","NameAliasMer":"17-beta-estradiol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"ESR1","mergeTargets":"ESR1","Ntar":1,"isLAD":true,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K68552125","pert_iname":"BRD-K68552125","canonical_smiles":"CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O","inchi_key":"PHEDXBVPIONUQT-RGYGYFBISA-N","compound_aliases":"phorbol-myristate-acetate","NameAliasMer":"phorbol-myristate-acetate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70821460","pert_iname":"BRD-K70821460","canonical_smiles":"Cc1nc[nH]c1CCN","inchi_key":"UGYXPZQILZRKJJ-UHFFFAOYSA-N","compound_aliases":"4-methylhistamine","is_touchstone":0,"pubchem_cid":"37463","chembl_id":"CHEMBL275443","molregno":10414,"PubChem_ID":37463,"pref_name":"4-METHYLHISTAMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"4-methylhistamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71822263","pert_iname":"D-serine","canonical_smiles":"N[C@H](CO)C(O)=O","inchi_key":"MTCFGRXMJLQNBG-UWTATZPHSA-N","compound_aliases":"d-serine","NameAliasMer":"D-serine","t_gn_sym":"AVIL; GLRA1; GRIN1; GRIN3A; GRIN3B; PLAUR; PPIB; PRKCG; PSPH; SERPINB3; SLC3A2; SLC7A10; SOD1; SRR; TSR1; VEGFA; VIL1","mergeTargets":"AVIL; GLRA1; GRIN1; GRIN3A; GRIN3B; PLAUR; PPIB; PRKCG; PSPH; SERPINB3; SLC3A2; SLC7A10; SOD1; SRR; TSR1; VEGFA; VIL1","Ntar":17,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Amino acid transport across the plasma membrane; Assembly and cell surface presentation of NMDA receptors; Attachment of GPI anchor to uPAR; Axon guidance; Basigin interactions; Beta-catenin independent WNT signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Ca-dependent events; CaM pathway; Calmodulin induced events; Cell surface interactions at the vascular wall; Cellular response to chemical stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Collagen biosynthesis and modifying enzymes; Collagen formation; Cytokine Signaling in Immune system; DAG and IP3 signaling; Defective SLC7A7 causes lysinuric protein intolerance (LPI); Detoxification of Reactive Oxygen Species; Developmental Biology; Disease; Disinhibition of SNARE formation; Disorders of transmembrane transporters; Dissolution of Fibrin Clot; EPH-Ephrin signaling; EPHB-mediated forward signaling; Extracellular matrix organization; G alpha (i) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Major pathway of rRNA processing in the nucleolus and cytosol; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of proteins; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Opioid Signalling; PCP/CE pathway; PLC beta mediated events; Platelet activation, signaling and aggregation; Platelet degranulation; Post NMDA receptor activation events; Post-translational modification: synthesis of GPI-anchored proteins; Post-translational protein modification; Potential therapeutics for SARS; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Regulation of gene expression by Hypoxia-inducible Factor; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Serine biosynthesis; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by WNT; Synaptic adhesion-like molecules; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Tryptophan catabolism; Unblocking of NMDA receptors, glutamate binding and activation; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; WNT5A-dependent internalization of FZD4; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-K73700643","pert_iname":"BRD-K73700643","canonical_smiles":"CC(=O)NCCc1c[nH]c2ccccc12","inchi_key":"NVUGEQAEQJTCIX-UHFFFAOYSA-N","compound_aliases":"N-acetyltryptamine","is_touchstone":0,"pubchem_cid":"70547","chembl_id":"CHEMBL33171","molregno":46223,"PubChem_ID":70547,"pref_name":"NB-ACETYLTRYPTAMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"N-acetyltryptamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76022557","pert_iname":"BRD-K76022557","canonical_smiles":"CN1CCc2cccc-3c2[C@H]1Cc1ccc(O)c(O)c-31","inchi_key":"VMWNQDUVQKEIOC-CYBMUJFWSA-N","compound_aliases":"r(-)-apomorphine","NameAliasMer":"r(-)-apomorphine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76677554","pert_iname":"BRD-K76677554","canonical_smiles":"CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C","inchi_key":"YGHLYBIUVOLKCV-SMDDNHRTSA-N","compound_aliases":"A-J76-(+)","NameAliasMer":"A-J76-(+)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81647657","pert_iname":"BRD-K81647657","canonical_smiles":"Cn1cnc(=N)c2nc[nH]c12","inchi_key":"ZPBYVFQJHWLTFB-UHFFFAOYSA-N","compound_aliases":"3-methyladenine","is_touchstone":0,"pubchem_cid":"1673","NameAliasMer":"3-methyladenine","t_gn_sym":"MPG","mergeTargets":"MPG","Ntar":1,"isLAD":false,"Target_pathway":"Base Excision Repair; Base-Excision Repair, AP Site Formation; Cleavage of the damaged purine; DNA Repair; Depurination; Displacement of DNA glycosylase by APEX1; Recognition and association of DNA glycosylase with site containing an affected purine; Resolution of Abasic Sites (AP sites)"}
{"pert_id":"BRD-K81807412","pert_iname":"BRD-K81807412","canonical_smiles":"CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","inchi_key":"VQAYFKKCNSOZKM-IOSLPCCCSA-N","compound_aliases":"N6-methyladenosine","is_touchstone":0,"pubchem_cid":"102175","chembl_id":"CHEMBL383144","molregno":324380,"PubChem_ID":102175,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"N6-methyladenosine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82244583","pert_iname":"MEK-162","canonical_smiles":"Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(cc12)C(=O)NOCCO","inchi_key":"ACWZRVQXLIRSDF-UHFFFAOYSA-N","compound_aliases":"binimetinib","NameAliasMer":"MEK-162","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87737963","pert_iname":"CYT-387","canonical_smiles":"O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1","inchi_key":"ZVHNDZWQTBEVRY-UHFFFAOYSA-N","compound_aliases":"momelotinib","NameAliasMer":"CYT-387","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89464729","pert_iname":"GSK-269962","canonical_smiles":"CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc12)-c1nonc1N","inchi_key":"YOVNFNXUCOWYSG-UHFFFAOYSA-N","compound_aliases":"GSK-269962A","NameAliasMer":"GSK-269962","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92041145","pert_iname":"O6-benzylguanine","canonical_smiles":"Nc1nc(OCc2ccccc2)c2[nH]cnc2n1","inchi_key":"KRWMERLEINMZFT-UHFFFAOYSA-N","compound_aliases":"O-6-BENZYLGUANINE","NameAliasMer":"O6-benzylguanine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92073408","pert_iname":"BRD-K92073408","canonical_smiles":"C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC[C@@]1(O)C#C","inchi_key":"VIKNJXKGJWUCNN-XGXHKTLJSA-N","compound_aliases":"norethisterone","NameAliasMer":"norethisterone","MOAclue":"Progesterone receptor agonist","mergeMOA":"Progesterone receptor agonist","t_gn_sym":"PGR","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K92404805","pert_iname":"BRD-K92404805","canonical_smiles":"N[C@@H](Cn1oc(=O)[nH]c1=O)C(O)=O","inchi_key":"ASNFTDCKZKHJSW-REOHCLBHSA-N","compound_aliases":"L-quisqualic-acid","NameAliasMer":"L-quisqualic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93725829","pert_iname":"BRD-K93725829","canonical_smiles":"Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1","inchi_key":"WUTVMXLIGHTZJC-OAQYLSRUSA-N","compound_aliases":"ERK-inhibitor-11E","NameAliasMer":"ERK-inhibitor-11E","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94780074","pert_iname":"S-nitrosoglutathione","canonical_smiles":"N[C@@H](CCC(=O)N[C@@H](CS[N+][O-])C(=O)NCC(O)=O)C(O)=O","inchi_key":"HYHSBSXUHZOYLX-WDSKDSINSA-N","compound_aliases":"s-nitrosoglutathione","NameAliasMer":"S-nitrosoglutathione","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97019106","pert_iname":"BRD-K97019106","canonical_smiles":"CC(=O)N1CC[N+](C)(C)CC1","inchi_key":"MSBLMBWXUVQCDY-UHFFFAOYSA-N","compound_aliases":"4-acetyl-1,1-dimethylpiperazinium","is_touchstone":0,"pubchem_cid":"4392675","chembl_id":"CHEMBL356911","molregno":254097,"PubChem_ID":4392675,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"4-acetyl-1,1-dimethylpiperazinium","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97101532","pert_iname":"VX-661","canonical_smiles":"CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c3ccc4OC(F)(F)Oc4c3)c(F)cc2n1C[C@@H](O)CO","inchi_key":"MJUVRTYWUMPBTR-MRXNPFEDSA-N","compound_aliases":"tezacaftor","NameAliasMer":"VX-661","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38615104","pert_iname":"A-443654","canonical_smiles":"Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1","inchi_key":"YWTBGJGMTBHQTM-IBGZPJMESA-N","compound_aliases":"A-443644","NameAliasMer":"A-443654","t_gn_sym":"AKT2; PKIA; PRKX; RPS6KA5","mergeTargets":"AKT2; PKIA; PRKX; RPS6KA5","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of AKT2; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CREB phosphorylation; CREB1 phosphorylation through the activation of Adenylate Cyclase; CTLA4 inhibitory signaling; Ca-dependent events; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DAG and IP3 signaling; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ERK/MAPK targets; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCGR3A-mediated IL10 synthesis; FLT3 Signaling; FOXO-mediated transcription; G alpha (i) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Inhibition of TSC complex formation by PKB; Innate Immune System; Insulin receptor signalling cascade; Interleukin-17 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MTOR signalling; Membrane Trafficking; Mitotic G1 phase and G1/S transition; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Opioid Signalling; PDE3B signalling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PKA-mediated phosphorylation of CREB; PKB-mediated events; PLC beta mediated events; PTEN Regulation; Post NMDA receptor activation events; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Recycling pathway of L1; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; S Phase; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport"}
{"pert_id":"BRD-K47569187","pert_iname":"BRD-K47569187","canonical_smiles":"Cc1nc(cs1)C#Cc1cccnc1","inchi_key":"NRBNGHCYDWUVLC-UHFFFAOYSA-N","compound_aliases":"mtep-hydrochloride","NameAliasMer":"mtep-hydrochloride","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A76934284","pert_iname":"BRD-A76934284","canonical_smiles":"CCCN1CCCC(C1)c1cccc(O)c1","inchi_key":"HTSNFXAICLXZMA-UHFFFAOYSA-N","compound_aliases":"(+)-3-(1-propyl-piperidin-3-yl)-phenol","NameAliasMer":"(+)-3-(1-propyl-piperidin-3-yl)-phenol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32795028","pert_iname":"1-benzylimidazole","canonical_smiles":"C(c1ccccc1)n2ccnc2","inchi_key":"KKKDZZRICRFGSD-UHFFFAOYSA-N","compound_aliases":"1-BENZYLIMIDAZOLE","is_touchstone":1,"pubchem_cid":"77918","chembl_id":"CHEMBL14192","molregno":13402,"PubChem_ID":77918,"DrugBank_ID":"DB04581","pref_name":"BENZYLIMIDAZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"1-benzylimidazole","MOAclue":"Thromboxane synthase inhibitor","mergeMOA":"Thromboxane synthase inhibitor","t_gn_sym":"CYP11B1; QPCT; QPCTL","mergeTargets":"CYP11B1; QPCT; QPCTL","Ntar":3,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP11B1 causes AH4; Disease; Diseases of metabolism; Endogenous sterols; Glucocorticoid biosynthesis; Immune System; Innate Immune System; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Neutrophil degranulation; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K02603382","pert_iname":"1-methylisoquinoline","canonical_smiles":"Cc1nccc2ccccc12","inchi_key":"PBYMYAJONQZORL-UHFFFAOYSA-N","compound_aliases":"1-METHYLISOQUINOLINE","is_touchstone":0,"pubchem_cid":"15592","chembl_id":"CHEMBL364698","molregno":323678,"PubChem_ID":15592,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"1-methylisoquinoline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29542628","pert_iname":"BRD-K29542628","canonical_smiles":"CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc12","inchi_key":"XSHQBIXMLULFEV-UHFFFAOYSA-N","compound_aliases":"1-naphthyl-PP1","NameAliasMer":"1-naphthyl-PP1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31491153","pert_iname":"1-phenylbiguanide","canonical_smiles":"NC(=N)NC(=N)Nc1ccccc1","inchi_key":"CUQCMXFWIMOWRP-UHFFFAOYSA-N","compound_aliases":"1-PHENYLBIGUANIDE","is_touchstone":1,"pubchem_cid":"4780","chembl_id":"CHEMBL13791","molregno":13504,"PubChem_ID":4780,"pref_name":"PHENYL BIGUANIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"1-phenylbiguanide","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR3A; HTR3B","mergeTargets":"HTR3A; HTR3B","Ntar":2,"isLAD":false,"Target_pathway":"Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K74430258","pert_iname":"BRD-K74430258","canonical_smiles":"Clc1cccc(C=NC=Nc2cccc(Cl)c2)c1","inchi_key":"IVDUVYRBLGSJAO-UHFFFAOYSA-N","compound_aliases":"1,2-dichlorobenzene","NameAliasMer":"1,2-dichlorobenzene","MOAclue":"Hepatotoxicant; Organic compound","mergeMOA":"Hepatotoxicant; Organic compound","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A19232309","pert_iname":"BRD-A19232309","canonical_smiles":"CC(O)CO","inchi_key":"DNIAPMSPPWPWGF-UHFFFAOYSA-N","compound_aliases":"1,2-propylene-glycol","NameAliasMer":"1,2-propylene-glycol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18436203","pert_iname":"BRD-K18436203","canonical_smiles":"C1Cc2ccccc2CN1","inchi_key":"UWYZHKAOTLEWKK-UHFFFAOYSA-N","compound_aliases":"1,2,3,4-tetrahydroisoquinoline","NameAliasMer":"1,2,3,4-tetrahydroisoquinoline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06817181","pert_iname":"BRD-K06817181","canonical_smiles":"BrC1C(Br)C(Br)C(Br)C(Br)C1Br","inchi_key":"QFQZKISCBJKVHI-UHFFFAOYSA-N","compound_aliases":"1,2,3,4,5,6-hexabromocyclohexane","NameAliasMer":"1,2,3,4,5,6-hexabromocyclohexane","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41853443","pert_iname":"BRD-K41853443","canonical_smiles":"CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)-c1ccccc1","inchi_key":"CLIGSMOZKDCDRZ-UHFFFAOYSA-N","compound_aliases":"1,3-dipropyl-8-phenylxanthine","NameAliasMer":"1,3-dipropyl-8-phenylxanthine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63784565","pert_iname":"BRD-K63784565","canonical_smiles":"CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)cc4cc3Cn1c2=O","inchi_key":"HAWSQZCWOQZXHI-FQEVSTJZSA-N","compound_aliases":"10-hydroxycamptothecin","NameAliasMer":"10-hydroxycamptothecin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94919853","pert_iname":"BRD-K94919853","canonical_smiles":"Cc1ccc(cc1)C(=O)N2c3ccccc3Sc4ccccc24","inchi_key":"BXCIQPXSBSOIQX-UHFFFAOYSA-N","compound_aliases":"10H-phenothiazin-10-yl)(p-tolyl)methanone","NameAliasMer":"10H-phenothiazin-10-yl)(p-tolyl)methanone","MOAclue":"Butyrylcholinesterase inhibitor","mergeMOA":"Butyrylcholinesterase inhibitor","t_gn_sym":"BCHE","mergeTargets":"BCHE","Ntar":1,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K05396879","pert_iname":"BRD-K05396879","canonical_smiles":"CCCCC/C=C/C=C/1[C@@H](C/C=CCCCC(=O)O)C=CC1=O","inchi_key":"VHRUMKCAEVRUBK-GODQJPCRSA-N","compound_aliases":"15-delta-prostaglandin-j2","NameAliasMer":"15-delta-prostaglandin-j2","MOAclue":"PPAR receptor agonist","mergeMOA":"PPAR receptor agonist","t_gn_sym":"NR1H4; PPARG","mergeTargets":"NR1H4; PPARG","Ntar":2,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Biological oxidations; Cytochrome P450 - arranged by substrate type; Developmental Biology; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K61033289","pert_iname":"BRD-K61033289","canonical_smiles":"CCCCCC=CC=C1/[C@@H](CC=CCCCC(O)=O)C=CC1=O","inchi_key":"VHRUMKCAEVRUBK-IMTKWVLRSA-N","compound_aliases":"15-delta-prostaglandin-j2","NameAliasMer":"15-delta-prostaglandin-j2","MOAclue":"PPAR receptor agonist","mergeMOA":"PPAR receptor agonist","t_gn_sym":"NR1H4; PPARG","mergeTargets":"NR1H4; PPARG","Ntar":2,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Biological oxidations; Cytochrome P450 - arranged by substrate type; Developmental Biology; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-A52934756","pert_iname":"BRD-A52934756","canonical_smiles":"CCCCCC=CC=C1/C(CC=CCCCC(O)=O)C=CC1=O","inchi_key":"VHRUMKCAEVRUBK-XSDKJXIISA-N","compound_aliases":"15-delta-prostaglandin-j2","NameAliasMer":"15-delta-prostaglandin-j2","MOAclue":"PPAR receptor agonist","mergeMOA":"PPAR receptor agonist","t_gn_sym":"NR1H4; PPARG","mergeTargets":"NR1H4; PPARG","Ntar":2,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Biological oxidations; Cytochrome P450 - arranged by substrate type; Developmental Biology; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K92301463","pert_iname":"BRD-K92301463","canonical_smiles":"CCCCC(C)(C)[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=C/CCCC(O)=O","inchi_key":"QAOBBBBDJSWHMU-WMBBNPMCSA-N","compound_aliases":"16,16-dimethylprostaglandin-e2","NameAliasMer":"16,16-dimethylprostaglandin-e2","MOAclue":"Prostanoid receptor agonist","mergeMOA":"Prostanoid receptor agonist","t_gn_sym":"HPGD","mergeTargets":"HPGD","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of specialized proresolving mediators (SPMs); Fatty acid metabolism; Metabolism; Metabolism of lipids; Synthesis of Lipoxins (LX); Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-A29731977","pert_iname":"BRD-A29731977","canonical_smiles":"CCCCCC(=O)O[C@@]1(CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)=O","inchi_key":"DOMWKUIIPQCAJU-JKPPDDDBSA-N","compound_aliases":"17-hydroxyprogesterone-caproate","NameAliasMer":"17-hydroxyprogesterone-caproate","MOAclue":"progesterone receptor agonist","mergeMOA":"progesterone receptor agonist","t_gn_sym":"CYP1A2; CYP2B6; CYP3A5; PGR","mergeTargets":"CYP1A2; CYP2B6; CYP3A5; PGR","Ntar":4,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; ESR-mediated signaling; Estrogen-dependent gene expression; Fatty acid metabolism; Fatty acids; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism; Metabolism of lipids; Metabolism of proteins; Methylation; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K48115423","pert_iname":"BRD-K48115423","canonical_smiles":"COc1ccc(CSc2nc(C)cc(O)n2)cc1","inchi_key":"XMFWHLZTTUUQHL-UHFFFAOYSA-N","compound_aliases":"2-(4-methoxybenzylthio)-6-methylpyrimidin-4-ol","NameAliasMer":"2-(4-methoxybenzylthio)-6-methylpyrimidin-4-ol","MOAclue":"Matrix metalloprotease inhibitor","mergeMOA":"Matrix metalloprotease inhibitor","t_gn_sym":"MMP13","mergeTargets":"MMP13","Ntar":1,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Assembly of collagen fibrils and other multimeric structures; Collagen degradation; Collagen formation; Degradation of the extracellular matrix; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A71657825","pert_iname":"BRD-A71657825","canonical_smiles":"OC(=O)CCC(NS(=O)(=O)c1ccc(cc1)c2ccccc2)C(=O)O","inchi_key":"IQGHPUPMOUUHPP-UHFFFAOYSA-N","compound_aliases":"2-(biphenyl-4-ylsulfonamido)pentanedioic-acid","NameAliasMer":"2-(biphenyl-4-ylsulfonamido)pentanedioic-acid","MOAclue":"Matrix metalloprotease inhibitor","mergeMOA":"Matrix metalloprotease inhibitor","t_gn_sym":"MMP13; MMP8; MMP9","mergeTargets":"MMP13; MMP8; MMP9","Ntar":3,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Assembly of collagen fibrils and other multimeric structures; Axon guidance; Collagen degradation; Collagen formation; Cytokine Signaling in Immune system; Degradation of the extracellular matrix; Developmental Biology; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ESR-mediated signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Nervous system development; Neutrophil degranulation; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K32681104","pert_iname":"2-aminobenzenesulfonamide","canonical_smiles":"Nc1ccccc1S(N)(=O)=O","inchi_key":"YAZSBRQTAHVVGE-UHFFFAOYSA-N","compound_aliases":"2-AMINOBENZENESULFONAMIDE","is_touchstone":0,"pubchem_cid":"72894","chembl_id":"CHEMBL6705","molregno":969,"PubChem_ID":72894,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"2-aminobenzenesulfonamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35128472","pert_iname":"2-aminopurine","canonical_smiles":"Nc1ncc2nc[nH]c2n1","inchi_key":"MWBWWFOAEOYUST-UHFFFAOYSA-N","compound_aliases":"2-AMINOPURINE","is_touchstone":1,"pubchem_cid":"160416","chembl_id":"CHEMBL1356616","molregno":780500,"PubChem_ID":160416,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"2-aminopurine","MOAclue":"Serine/threonine kinase inhibitor","mergeMOA":"Serine/threonine kinase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A04831598","pert_iname":"2-aminotetralin","canonical_smiles":"NC1CCc2ccccc2C1","inchi_key":"LCGFVWKNXLRFIF-UHFFFAOYSA-N","compound_aliases":"2-AMINOTETRALIN","is_touchstone":0,"pubchem_cid":"34677","chembl_id":"CHEMBL30294","molregno":43960,"PubChem_ID":34677,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"2-aminotetralin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95015809","pert_iname":"2-cyanopyrimidine","canonical_smiles":"N#Cc1ncccn1","inchi_key":"IIHQNAXFIODVDU-UHFFFAOYSA-N","compound_aliases":"2-CYANOPYRIMIDINE","NameAliasMer":"2-cyanopyrimidine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A94451536","pert_iname":"BRD-A94451536","canonical_smiles":"CCCCCCCCCCCCCCC(F)C(=O)O","inchi_key":"JGRIJJOLCNCSNX-UHFFFAOYSA-N","compound_aliases":"2-fluoropalmitic-acid","NameAliasMer":"2-fluoropalmitic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44408410","pert_iname":"BRD-K44408410","canonical_smiles":"COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O","inchi_key":"CQOQDQWUFQDJMK-SSTWWWIQSA-N","compound_aliases":"2-methoxyestradiol","NameAliasMer":"2-methoxyestradiol","t_gn_sym":"COMT; CYP19A1; CYP1A1; CYP1B1; HIF1A; SHBG; TUBB; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"COMT; CYP19A1; CYP1A1; CYP1B1; HIF1A; SHBG; TUBB; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":24,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); Cell Cycle; Cell Cycle, Mitotic; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Cilium Assembly; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective CYP19A1 causes AEXS; Defective CYP1B1 causes Glaucoma; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Endogenous sterols; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Estrogen biosynthesis; Fatty acid metabolism; G2/M Transition; Glucuronidation; Heme degradation; Immune System; Infectious disease; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Methylation; Mitotic G2-G2/M phases; Mitotic Prometaphase; NOTCH1 Intracellular Domain Regulates Transcription; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Neddylation; Neuronal System; Neurotransmitter clearance; Neutrophil degranulation; Organelle biogenesis and maintenance; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PPARA activates gene expression; PTK6 Expression; PTK6 promotes HIF1A stabilization; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; Potential therapeutics for SARS; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Regulation of gene expression by Hypoxia-inducible Factor; Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; STAT3 nuclear events downstream of ALK signaling; Signal Transduction; Signaling by ALK; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transmission across Chemical Synapses; Ub-specific processing proteases; Xenobiotics"}
{"pert_id":"BRD-K61734568","pert_iname":"BRD-K61734568","canonical_smiles":"OCCNCCCOc1cccc(Cl)c1Cl","inchi_key":"QVEIRCZEBQRCTR-UHFFFAOYSA-N","compound_aliases":"2,3-DCPE","NameAliasMer":"2,3-DCPE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21910317","pert_iname":"BRD-K21910317","canonical_smiles":"Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O","inchi_key":"UFBJCMHMOXMLKC-UHFFFAOYSA-N","compound_aliases":"2,4-dinitrophenol","NameAliasMer":"2,4-dinitrophenol","t_gn_sym":"TTR","mergeTargets":"TTR","Ntar":1,"isLAD":true,"Target_pathway":"Amyloid fiber formation; Disease; Diseases associated with visual transduction; Diseases of the neuronal system; Extracellular matrix organization; Immune System; Innate Immune System; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of proteins; Metabolism of vitamins and cofactors; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Retinoid cycle disease events; Retinoid metabolism and transport; Sensory Perception; The canonical retinoid cycle in rods (twilight vision); Visual phototransduction"}
{"pert_id":"BRD-A20131130","pert_iname":"BRD-A20131130","canonical_smiles":"CC1OC(CC1O)n1cnc2c(N)ncnc12","inchi_key":"FFHPXOJTVQDVMO-UHFFFAOYSA-N","compound_aliases":"2',5'-dideoxyadenosine","NameAliasMer":"2',5'-dideoxyadenosine","MOAclue":"Adenylyl cyclase inhibitor","mergeMOA":"Adenylyl cyclase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A85216385","pert_iname":"BRD-A85216385","canonical_smiles":"CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1","inchi_key":"MHNSOBBJZCWUGS-UHFFFAOYSA-N","compound_aliases":"3-alpha-bis-(4-fluorophenyl)-methoxytropane","NameAliasMer":"3-alpha-bis-(4-fluorophenyl)-methoxytropane","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08703257","pert_iname":"BRD-K08703257","canonical_smiles":"NC(=O)c1cccc(N)c1","inchi_key":"GSCPDZHWVNUUFI-UHFFFAOYSA-N","compound_aliases":"3-amino-benzamide","NameAliasMer":"3-amino-benzamide","MOAclue":"PARP inhibitor","mergeMOA":"PARP inhibitor","t_gn_sym":"PARP1","mergeTargets":"PARP1","Ntar":1,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Disease; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Metabolism of proteins; Nucleotide Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Post-translational protein modification; RNA Polymerase II Transcription; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; vRNA Synthesis"}
{"pert_id":"BRD-K24689407","pert_iname":"BRD-K24689407","canonical_smiles":"[O-][N+](=O)c1cccc2c(Br)n[nH]c12","inchi_key":"NFSTZPMYAZRZPC-UHFFFAOYSA-N","compound_aliases":"3-bromo-7-nitroindazole","NameAliasMer":"3-bromo-7-nitroindazole","t_gn_sym":"NOS1; NOS2; NOS3","mergeTargets":"NOS1; NOS2; NOS3","Ntar":3,"isLAD":false,"Target_pathway":"Cardiac conduction; Cytokine Signaling in Immune system; Disease; ESR-mediated signaling; Extra-nuclear estrogen signaling; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Ion homeostasis; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Muscle contraction; NOSIP mediated eNOS trafficking; NOSTRIN mediated eNOS trafficking; Nitric oxide stimulates guanylate cyclase; Peroxisomal protein import; Platelet homeostasis; Protein localization; ROS and RNS production in phagocytes; Response of Mtb to phagocytosis; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Suppression of phagosomal maturation; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; eNOS activation"}
{"pert_id":"BRD-K37846922","pert_iname":"BRD-K37846922","canonical_smiles":"C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12","inchi_key":"VFTRKSBEFQDZKX-UHFFFAOYSA-N","compound_aliases":"3,3'-diindolylmethane","NameAliasMer":"3,3'-diindolylmethane","MOAclue":"CHK inhibitor; Cytochrome P450 activator; Indoleamine 2,3-dioxygenase inhibitor","mergeMOA":"CHK inhibitor; Cytochrome P450 activator; Indoleamine 2,3-dioxygenase inhibitor","t_gn_sym":"AHR; AR; CYP1A2; GUSB; IDO1","mergeTargets":"AHR; AR; CYP1A2; GUSB; IDO1","Ntar":5,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Aryl hydrocarbon receptor signalling; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Deubiquitination; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Endogenous sterols; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Glycosaminoglycan metabolism; HS-GAG degradation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme degradation; Heparan sulfate/heparin (HS-GAG) metabolism; Hyaluronan metabolism; Hyaluronan uptake and degradation; Immune System; Innate Immune System; MPS VII - Sly syndrome; Metabolism; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Methylation; Mucopolysaccharidoses; Neutrophil degranulation; Nuclear Receptor transcription pathway; PPARA activates gene expression; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transcriptional regulation by RUNX2; Tryptophan catabolism; Ub-specific processing proteases; Xenobiotics"}
{"pert_id":"BRD-K86305586","pert_iname":"BRD-K86305586","canonical_smiles":"N[C@H](C(O)=O)c1ccc(C(O)=O)c(c1)C(O)=O","inchi_key":"IJVMOGKBEVRBPP-ZETCQYMHSA-N","compound_aliases":"3,4-DCPG-(S)","NameAliasMer":"3,4-DCPG-(S)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32480606","pert_iname":"BRD-K32480606","canonical_smiles":"COc1ccc2oc(-c3ccccc3)c(OC)c(=O)c2c1","inchi_key":"BZKORUNDAHVLAO-UHFFFAOYSA-N","compound_aliases":"3,6-dimethoxyflavone","NameAliasMer":"3,6-dimethoxyflavone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14643723","pert_iname":"BRD-K14643723","canonical_smiles":"NCCc1ccc(cc1)S(=O)(=O)N","inchi_key":"FXNSVEQMUYPYJS-UHFFFAOYSA-N","compound_aliases":"4-(2-amino-ethyl)-benzenesulfonamide","NameAliasMer":"4-(2-amino-ethyl)-benzenesulfonamide","t_gn_sym":"CA1; CA12; CA14; CA4; CA9","mergeTargets":"CA1; CA12; CA14; CA4; CA9","Ntar":5,"isLAD":false,"Target_pathway":"Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; O2/CO2 exchange in erythrocytes; Regulation of gene expression by Hypoxia-inducible Factor; Reversible hydration of carbon dioxide; Signaling by Interleukins; Transport of small molecules"}
{"pert_id":"BRD-K47337578","pert_iname":"BRD-K47337578","canonical_smiles":"Fc1ccc(cc1)C(=O)C1CCN(CCCCc2ccccc2)CC1","inchi_key":"FTJXZACAQRDRNT-UHFFFAOYSA-N","compound_aliases":"4-(4-fluorobenzoyl)-1-(4-phenylbutyl)-piperidine","NameAliasMer":"4-(4-fluorobenzoyl)-1-(4-phenylbutyl)-piperidine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A80383043","pert_iname":"BRD-A80383043","canonical_smiles":"NC(C(O)=O)c1ccc(C(O)=O)c(O)c1","inchi_key":"GXZSAQLJWLCLOX-UHFFFAOYSA-N","compound_aliases":"4-carboxy-3-hydroxyphenylglycine-(RS)","NameAliasMer":"4-carboxy-3-hydroxyphenylglycine-(RS)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A15914070","pert_iname":"BRD-A15914070","canonical_smiles":"CCCCCC(O)/C=C/C=O","inchi_key":"JVJFIQYAHPMBBX-FNORWQNLSA-N","compound_aliases":"4-hydroxy-2-nonenal","NameAliasMer":"4-hydroxy-2-nonenal","MOAclue":"Cytotoxic lipid peroxidation product","mergeMOA":"Cytotoxic lipid peroxidation product","t_gn_sym":"IKBKB","mergeTargets":"IKBKB","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; RIP-mediated NFkB activation via ZBP1; Regulation of TNFR1 signaling; Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K49759007","pert_iname":"BRD-K49759007","canonical_smiles":"Cc1c(O)c(=O)n(-c2ccccc2)n1C","inchi_key":"SKVPTPMWXJSBTF-UHFFFAOYSA-N","compound_aliases":"4-hydroxy-phenazone","NameAliasMer":"4-hydroxy-phenazone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A96799240","pert_iname":"BRD-A96799240","canonical_smiles":"CC(/C=C/C1=C(C)C(O)CCC1(C)C)=CC=CC(C)=CC(O)=O","inchi_key":"KGUMXGDKXYTTEY-FRCNGJHJSA-N","compound_aliases":"4-hydroxyretinoic-acid","NameAliasMer":"4-hydroxyretinoic-acid","MOAclue":"Retinoid receptor binder","mergeMOA":"Retinoid receptor binder","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25690923","pert_iname":"BRD-K25690923","canonical_smiles":"Ic1cc(ncn1)-c1ccccc1","inchi_key":"ZTCJXHNJVLUUMR-UHFFFAOYSA-N","compound_aliases":"4-iodo-6-phenylpyrimidine","NameAliasMer":"4-iodo-6-phenylpyrimidine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51799616","pert_iname":"BRD-K51799616","canonical_smiles":"Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl","inchi_key":"YVGGHNCTFXOJCH-UHFFFAOYSA-N","compound_aliases":"4,4'-DDT","NameAliasMer":"4,4'-DDT","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97118047","pert_iname":"BRD-K97118047","canonical_smiles":"Brc1c(Br)c(Br)c2[nH]nnc2c1Br","inchi_key":"OMZYUVOATZSGJY-UHFFFAOYSA-N","compound_aliases":"4,5,6,7-tetrabromobenzotriazole","NameAliasMer":"4,5,6,7-tetrabromobenzotriazole","MOAclue":"Casein kinase inhibitor","mergeMOA":"Casein kinase inhibitor","t_gn_sym":"AKT1; CHEK1; CSNK2A1; CSNK2A2; CSNK2B; GSK3B; LCK; MAP2K1; MAPK11; MAPK12; MAPK14; MAPK8; PRKCA; ROCK1; RPS6KB1; SGK1","mergeTargets":"AKT1; CHEK1; CSNK2A1; CSNK2A2; CSNK2B; GSK3B; LCK; MAP2K1; MAPK11; MAPK12; MAPK14; MAPK8; PRKCA; ROCK1; RPS6KB1; SGK1","Ntar":16,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Acetylcholine regulates insulin secretion; Activation of ATR in response to replication stress; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Autophagy; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD163 mediating an anti-inflammatory response; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Condensation of Prometaphase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downstream TCR signaling; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERK/MAPK targets; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FLT3 Signaling; FLT3 signaling through SRC family kinases; FOXO-mediated transcription; Fc epsilon receptor (FCERI) signaling; Frs2-mediated activation; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; GPVI-mediated activation cascade; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Glycerophospholipid biosynthesis; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; Hedgehog 'off' state; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Integration of energy metabolism; Integrin signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Ion channel transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KSRP (KHSRP) binds and destabilizes mRNA; Killing mechanisms; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MTOR signalling; Macroautophagy; Maturation of nucleoprotein; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Mitophagy; Mitotic G1 phase and G1/S transition; Mitotic Prometaphase; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NGF-stimulated transcription; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PCP/CE pathway; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phospholipid metabolism; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Positive epigenetic regulation of rRNA expression; Potential therapeutics for SARS; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Programmed Cell Death; Prolonged ERK activation events; Protein folding; RAB GEFs exchange GTP for GDP on RABs; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RNA Polymerase II Transcription; RND3 GTPase cycle; ROBO receptors bind AKAP5; ROS sensing by NFE2L2; RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Receptor Mediated Mitophagy; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of HMOX1 expression and activity; Regulation of HSF1-mediated heat shock response; Regulation of KIT signaling; Regulation of PTEN stability and activity; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SHC1 events in ERBB2 signaling; Selective autophagy; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Sensory Perception; Signal Transduction; Signal amplification; Signal transduction by L1; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by BRAF and RAF1 fusions; Signaling by CTNNB1 phospho-site mutants; Signaling by ERBB2; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MAP2K mutants; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Stimuli-sensing channels; Syndecan interactions; Synthesis of PC; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; The role of Nef in HIV-1 replication and disease pathogenesis; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by E2F6; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Transport of small molecules; Truncations of AMER1 destabilize the destruction complex; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; WNT mediated activation of DVL; WNT5:FZD7-mediated leishmania damping; WNT5A-dependent internalization of FZD4; activated TAK1 mediates p38 MAPK activation; eNOS activation; mTORC1-mediated signalling; p38MAPK events; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K57631554","pert_iname":"aminolevulinic-acid","canonical_smiles":"NCC(=O)CCC(O)=O","inchi_key":"ZGXJTSGNIOSYLO-UHFFFAOYSA-N","compound_aliases":"5-aminolevulinic-acid","NameAliasMer":"aminolevulinic-acid","MOAclue":"Oxidizing agent","mergeMOA":"Oxidizing agent","t_gn_sym":"ALAD","mergeTargets":"ALAD","Ntar":1,"isLAD":false,"Target_pathway":"Heme biosynthesis; Immune System; Innate Immune System; Iron uptake and transport; Metabolism; Metabolism of porphyrins; Neutrophil degranulation; Transport of small molecules"}
{"pert_id":"BRD-A00150179","pert_iname":"BRD-A00150179","canonical_smiles":"NC(Cc1c[nH]c2cccc(O)c12)C(O)=O","inchi_key":"QSHLMQDRPXXYEE-UHFFFAOYSA-N","compound_aliases":"5-hydroxytryptophan","NameAliasMer":"5-hydroxytryptophan","t_gn_sym":"AANAT; DDC; IDO1; IDO2; TPH1; TPH2","mergeTargets":"AANAT; DDC; IDO1; IDO2; TPH1; TPH2","Ntar":6,"isLAD":false,"Target_pathway":"Catecholamine biosynthesis; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; NGF-stimulated transcription; Nuclear Events (kinase and transcription factor activation); Serotonin and melatonin biosynthesis; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Tryptophan catabolism"}
{"pert_id":"BRD-A61866602","pert_iname":"BRD-A61866602","canonical_smiles":"COc1ccc2[nH]cc(CC(C)N)c2c1","inchi_key":"OGNJZVNNKBZFRM-UHFFFAOYSA-N","compound_aliases":"5-methoxy-alpha-methyltryptamine","NameAliasMer":"5-methoxy-alpha-methyltryptamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A68318914","pert_iname":"5-methylhydantoin","canonical_smiles":"CC1NC(=O)NC1=O","inchi_key":"VMAQYKGITHDWKL-UHFFFAOYSA-N","compound_aliases":"5-METHYLHYDANTOIN","is_touchstone":0,"pubchem_cid":"69216","chembl_id":"CHEMBL158019","molregno":259981,"PubChem_ID":69216,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"5-methylhydantoin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08219523","pert_iname":"5-nonyloxytryptamine","canonical_smiles":"CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1","inchi_key":"YHSMSRREJYOGQJ-UHFFFAOYSA-N","compound_aliases":"5-NONYLOXYTRYPTAMINE","is_touchstone":1,"pubchem_cid":"1797","chembl_id":"CHEMBL97450","molregno":156585,"PubChem_ID":1797,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"5-nonyloxytryptamine","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1B; HTR1D","mergeTargets":"HTR1B; HTR1D","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K60287130","pert_iname":"BRD-K60287130","canonical_smiles":"OC(=O)c1cc(O)c2c(Cl)cc(Cl)cc2n1","inchi_key":"BGKFPRIGXAVYNX-UHFFFAOYSA-N","compound_aliases":"5,7-dichlorokynurenic-acid","NameAliasMer":"5,7-dichlorokynurenic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00656370","pert_iname":"6-aminochrysene","canonical_smiles":"Nc1cc2c3ccccc3ccc2c4ccccc14","inchi_key":"KIVUHCNVDWYUNP-UHFFFAOYSA-N","compound_aliases":"6-AMINOCHRYSENE","is_touchstone":1,"pubchem_cid":"17534","chembl_id":"CHEMBL313154","molregno":137098,"PubChem_ID":17534,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"6-aminochrysene","MOAclue":"Transferase inhibitor","mergeMOA":"Transferase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62929068","pert_iname":"6-benzylaminopurine","canonical_smiles":"N(Cc1ccccc1)c1ncnc2nc[nH]c12","inchi_key":"NWBJYWHLCVSVIJ-UHFFFAOYSA-N","compound_aliases":"6-BENZYLAMINOPURINE","is_touchstone":1,"pubchem_cid":"62389","chembl_id":"CHEMBL228862","molregno":385067,"PubChem_ID":62389,"pref_name":"6-BENZYLAMINOPURINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"6-benzylaminopurine","MOAclue":"Purinergic receptor activator","mergeMOA":"Purinergic receptor activator","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34663752","pert_iname":"6-chloromelatonin","canonical_smiles":"COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl","inchi_key":"LUINDDOUWHRIPW-UHFFFAOYSA-N","compound_aliases":"6-CHLOROMELATONIN","NameAliasMer":"6-chloromelatonin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A65327625","pert_iname":"6-hydroxytropinone","canonical_smiles":"CN1C2C[C@@H](O)C1CC(=O)C2","inchi_key":"UOHSTKWPZWFYTF-TVZMIPGPSA-N","compound_aliases":"6-HYDROXYTROPINONE","is_touchstone":0,"pubchem_cid":"16211224","NameAliasMer":"6-hydroxytropinone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49236613","pert_iname":"BRD-K49236613","canonical_smiles":"CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1I","inchi_key":"AAORACFZMYMFCG-UHFFFAOYSA-N","compound_aliases":"6-iodo-nordihydrocapsaicin","NameAliasMer":"6-iodo-nordihydrocapsaicin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08227907","pert_iname":"6-nitrodopamine","canonical_smiles":"NCCc1cc(O)c(O)cc1[N+]([O-])=O","inchi_key":"GAWRYVJRKWPEFX-UHFFFAOYSA-N","compound_aliases":"6-NITRODOPAMINE","is_touchstone":0,"pubchem_cid":"10932412","chembl_id":"CHEMBL40212","molregno":60996,"PubChem_ID":10932412,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"6-nitrodopamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A64489120","pert_iname":"6-nitronorepinephrine","canonical_smiles":"NCC(O)c1cc(O)c(O)cc1[N+]([O-])=O","inchi_key":"PUHLVDZPLRDOBQ-UHFFFAOYSA-N","compound_aliases":"6-NITRONOREPINEPHRINE","is_touchstone":0,"pubchem_cid":"44287635","chembl_id":"CHEMBL40257","molregno":60563,"PubChem_ID":44287635,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"6-nitronorepinephrine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84214706","pert_iname":"BRD-K84214706","canonical_smiles":"OC(=O)c1cc(O)c2ccc(Cl)cc2n1","inchi_key":"UAWVRVFHMOSAPU-UHFFFAOYSA-N","compound_aliases":"7-chlorokynurenic-acid","NameAliasMer":"7-chlorokynurenic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A01295252","pert_iname":"BRD-A01295252","canonical_smiles":"CCCN(CC=CI)C1CCc2ccc(O)cc2C1","inchi_key":"RTMIJLQPWFKAFE-FPYGCLRLSA-N","compound_aliases":"7-hydroxy-PIPAT","NameAliasMer":"7-hydroxy-PIPAT","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04430056","pert_iname":"7-nitroindazole","canonical_smiles":"[O-][N+](=O)c1cccc2cn[nH]c12","inchi_key":"PQCAUHUKTBHUSA-UHFFFAOYSA-N","compound_aliases":"7-NITROINDAZOLE","is_touchstone":1,"pubchem_cid":"1893","chembl_id":"CHEMBL247378","molregno":411442,"PubChem_ID":1893,"DrugBank_ID":"DB02207","pref_name":"7-NITROINDAZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"7-nitroindazole","MOAclue":"nitric oxide synthase inhibitor","mergeMOA":"nitric oxide synthase inhibitor","t_gn_sym":"NOS1; NOS2; NOS3","mergeTargets":"NOS1; NOS2; NOS3","Ntar":3,"isLAD":false,"Target_pathway":"Cardiac conduction; Cytokine Signaling in Immune system; Disease; ESR-mediated signaling; Extra-nuclear estrogen signaling; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Ion homeostasis; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Muscle contraction; NOSIP mediated eNOS trafficking; NOSTRIN mediated eNOS trafficking; Nitric oxide stimulates guanylate cyclase; Peroxisomal protein import; Platelet homeostasis; Protein localization; ROS and RNS production in phagocytes; Response of Mtb to phagocytosis; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Suppression of phagosomal maturation; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; eNOS activation"}
{"pert_id":"BRD-K50384076","pert_iname":"BRD-K50384076","canonical_smiles":"Oc1ccc(cc1)-c1cc(=O)c2ccc(O)cc2o1","inchi_key":"LCAWNFIFMLXZPQ-UHFFFAOYSA-N","compound_aliases":"7,4'-dihydroxyflavone","NameAliasMer":"7,4'-dihydroxyflavone","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"CYP19A1","mergeTargets":"CYP19A1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Disease; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-A01317026","pert_iname":"BRD-A01317026","canonical_smiles":"CC(O)[C@H](O)C1=Nc2c(NC1)nc(N)[nH]c2=O","inchi_key":"FEMXZDUTFRTWPE-YRAGUDHZSA-N","compound_aliases":"7,8-dihydro-L-biopterin","NameAliasMer":"7,8-dihydro-L-biopterin","MOAclue":"Dihydroneopterin aldolase inhibitor","mergeMOA":"Dihydroneopterin aldolase inhibitor","t_gn_sym":"NOS2; PAH; PCBD1; SPR; TH; TPH1","mergeTargets":"NOS2; PAH; PCBD1; SPR; TH; TPH1","Ntar":6,"isLAD":false,"Target_pathway":"Catecholamine biosynthesis; Cytokine Signaling in Immune system; Disease; Diseases of metabolism; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; NGF-stimulated transcription; Nitric oxide stimulates guanylate cyclase; Nuclear Events (kinase and transcription factor activation); Peroxisomal protein import; Phenylalanine and tyrosine metabolism; Phenylalanine metabolism; Phenylketonuria; Platelet homeostasis; Protein localization; ROS and RNS production in phagocytes; Response of Mtb to phagocytosis; Serotonin and melatonin biosynthesis; Signal Transduction; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Suppression of phagosomal maturation; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; eNOS activation"}
{"pert_id":"BRD-A48015106","pert_iname":"BRD-A48015106","canonical_smiles":"CCCN(CCC)C1CCc2cccc(O)c2C1","inchi_key":"ASXGJMSKWNBENU-UHFFFAOYSA-N","compound_aliases":"8-hydroxy-DPAT","NameAliasMer":"8-hydroxy-DPAT","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14696368","pert_iname":"BRD-K14696368","canonical_smiles":"Cc1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O","inchi_key":"KYPLTYNYSYVGGA-UHFFFAOYSA-N","compound_aliases":"9-methyl-5H-6-thia-4,5-diaza-chrysene-6,6-dioxide","NameAliasMer":"9-methyl-5H-6-thia-4,5-diaza-chrysene-6,6-dioxide","MOAclue":"NFkB pathway inhibitor","mergeMOA":"NFkB pathway inhibitor","t_gn_sym":"RELA","mergeTargets":"RELA","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Leishmania infection; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K78787248","pert_iname":"BRD-K78787248","canonical_smiles":"CN(C)c1ccccc1Sc1ccc(I)cc1N","inchi_key":"COBLYPQGPJLXQK-UHFFFAOYSA-N","compound_aliases":"a-disintegrin-and-metalloproteinase","NameAliasMer":"a-disintegrin-and-metalloproteinase","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16133773","pert_iname":"BRD-K16133773","canonical_smiles":"CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC=C4c4cccnc4)[C@H]3CC=C2C1","inchi_key":"UVIQSJCZCSLXRZ-HCWFNAMGSA-N","compound_aliases":"abiraterone-acetate","NameAliasMer":"abiraterone-acetate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24048528","pert_iname":"BRD-K24048528","canonical_smiles":"CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cccnc4)[C@@H]3CC=C2C1","inchi_key":"UVIQSJCZCSLXRZ-UBUQANBQSA-N","compound_aliases":"abiraterone-acetate","NameAliasMer":"abiraterone-acetate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A49544621","pert_iname":"BRD-A49544621","canonical_smiles":"CN(C)CCC1(Cc2ccccc2C(=O)O1)c1ccc(Cl)cc1","inchi_key":"HIVBATDUVFEJFZ-UHFFFAOYSA-N","compound_aliases":"AC-7954-(+/-)","NameAliasMer":"AC-7954-(+/-)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35923252","pert_iname":"BRD-K35923252","canonical_smiles":"CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)C=O","inchi_key":"FMYKJLXRRQTBOR-BZSNNMDCSA-N","compound_aliases":"Ac-Leu-Leu-Nle-CHO","NameAliasMer":"Ac-Leu-Leu-Nle-CHO","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68633617","pert_iname":"ACDPP","canonical_smiles":"CN(C)c1nc(N)c(nc1Cl)C(=O)Nc1cccnc1","inchi_key":"RNGRUHWJJPTYNR-UHFFFAOYSA-N","compound_aliases":"acdpp","is_touchstone":0,"pubchem_cid":"16759169","chembl_id":"CHEMBL1616372","molregno":1039323,"PubChem_ID":16759169,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ACDPP","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74112339","pert_iname":"BRD-K74112339","canonical_smiles":"ONC(=O)Cc1ccccc1","inchi_key":"FPOQLQZHRCEVOT-UHFFFAOYSA-N","compound_aliases":"acetohydroxamic-acid","NameAliasMer":"acetohydroxamic-acid","MOAclue":"Urease inhibitor","mergeMOA":"Urease inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79437791","pert_iname":"BRD-K79437791","canonical_smiles":"CC(=O)N[C@@H](CSCC=C(/C)CCC=C(/C)CCC=C(C)C)C(O)=O","inchi_key":"XTURYZYJYQRJDO-BNAHBJSTSA-N","compound_aliases":"acetyl-farnesyl-cysteine","NameAliasMer":"acetyl-farnesyl-cysteine","MOAclue":"Inhibitor of methylation of endogenous isoprenylated proteins","mergeMOA":"Inhibitor of methylation of endogenous isoprenylated proteins","t_gn_sym":"PPARG","mergeTargets":"PPARG","Ntar":1,"isLAD":false,"Target_pathway":"Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K75181824","pert_iname":"BRD-K75181824","canonical_smiles":"CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CSC[C@H](NC(=O)C)C(=O)O)/C)/C)/C)C","inchi_key":"PKFBJSDMCRJYDC-GEZSXCAASA-N","compound_aliases":"acetyl-geranygeranyl-cysteine","NameAliasMer":"acetyl-geranygeranyl-cysteine","MOAclue":"Inhibitor of methyl esterification of geranylgeranylated proteins","mergeMOA":"Inhibitor of methyl esterification of geranylgeranylated proteins","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64729807","pert_iname":"BRD-K64729807","canonical_smiles":"CC(=CCC/C(=C/CSC[C@H](NC(=O)C)C(=O)O)/C)C","inchi_key":"YWGFJCHHZZUWCO-BCNIOPEESA-N","compound_aliases":"acetyl-geranyl-cysteine","NameAliasMer":"acetyl-geranyl-cysteine","MOAclue":"Isoprenylated protein methylation inhibitor","mergeMOA":"Isoprenylated protein methylation inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U01690642","pert_iname":"BRD-U01690642","canonical_smiles":"restricted","inchi_key":"restricted","compound_aliases":"acetyl-geranyl-cysteine","NameAliasMer":"acetyl-geranyl-cysteine","MOAclue":"Isoprenylated protein methylation inhibitor","mergeMOA":"Isoprenylated protein methylation inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27406233","pert_iname":"BRD-K27406233","canonical_smiles":"CC(C)C[C@H](NC(C)=O)C(O)=O","inchi_key":"WXNXCEHXYPACJF-ZETCQYMHSA-N","compound_aliases":"acetyl-l-leucine","NameAliasMer":"acetyl-l-leucine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59058747","pert_iname":"BRD-K59058747","canonical_smiles":"CC(=O)N[C@@H](CS)C(O)=O","inchi_key":"PWKSKIMOESPYIA-BYPYZUCNSA-N","compound_aliases":"acetylcysteine","NameAliasMer":"acetylcysteine","t_gn_sym":"ACY1; CHUK; GRIN1; GRIN2A; GRIN2B; GRIN2D; GRIN3A; GSS; IKBKB; SLC7A11","mergeTargets":"ACY1; CHUK; GRIN1; GRIN2A; GRIN2B; GRIN2D; GRIN3A; GSS; IKBKB; SLC7A11","Ntar":10,"isLAD":true,"Target_pathway":"AKT phosphorylates targets in the cytosol; Activated NTRK2 signals through FYN; Activation of NF-kappaB in B cells; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Aflatoxin activation and detoxification; Amino acid transport across the plasma membrane; Antigen processing-Cross presentation; Assembly and cell surface presentation of NMDA receptors; Axon guidance; Basigin interactions; Biological oxidations; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cell surface interactions at the vascular wall; Class I MHC mediated antigen processing & presentation; Constitutive Signaling by AKT1 E17K in Cancer; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Defective ACY1 causes encephalopathy; Defective GSS causes GSS deficiency; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); EPH-Ephrin signaling; EPHB-mediated forward signaling; ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; Glutathione conjugation; Glutathione synthesis and recycling; Hemostasis; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; Long-term potentiation; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Metabolic disorders of biological oxidation enzymes; Metabolism; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NIK-->noncanonical NF-kB signaling; NOD1/2 Signaling Pathway; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Phase II - Conjugation of compounds; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Regulation of TNFR1 signaling; SLC-mediated transmembrane transport; Signal Transduction; Signaling by Interleukins; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by the B Cell Receptor (BCR); Synaptic adhesion-like molecules; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K67174965","pert_iname":"BRD-K67174965","canonical_smiles":"CC(=O)N[C@H](CS)C(O)=O","inchi_key":"PWKSKIMOESPYIA-SCSAIBSYSA-N","compound_aliases":"acetylcysteine","NameAliasMer":"acetylcysteine","t_gn_sym":"ACY1; CHUK; GRIN1; GRIN2A; GRIN2B; GRIN2D; GRIN3A; GSS; IKBKB; SLC7A11","mergeTargets":"ACY1; CHUK; GRIN1; GRIN2A; GRIN2B; GRIN2D; GRIN3A; GSS; IKBKB; SLC7A11","Ntar":10,"isLAD":true,"Target_pathway":"AKT phosphorylates targets in the cytosol; Activated NTRK2 signals through FYN; Activation of NF-kappaB in B cells; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Aflatoxin activation and detoxification; Amino acid transport across the plasma membrane; Antigen processing-Cross presentation; Assembly and cell surface presentation of NMDA receptors; Axon guidance; Basigin interactions; Biological oxidations; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cell surface interactions at the vascular wall; Class I MHC mediated antigen processing & presentation; Constitutive Signaling by AKT1 E17K in Cancer; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Defective ACY1 causes encephalopathy; Defective GSS causes GSS deficiency; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); EPH-Ephrin signaling; EPHB-mediated forward signaling; ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; Glutathione conjugation; Glutathione synthesis and recycling; Hemostasis; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; Long-term potentiation; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Metabolic disorders of biological oxidation enzymes; Metabolism; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NIK-->noncanonical NF-kB signaling; NOD1/2 Signaling Pathway; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Phase II - Conjugation of compounds; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Regulation of TNFR1 signaling; SLC-mediated transmembrane transport; Signal Transduction; Signaling by Interleukins; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by the B Cell Receptor (BCR); Synaptic adhesion-like molecules; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K85767870","pert_iname":"BRD-K85767870","canonical_smiles":"Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O","inchi_key":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","compound_aliases":"adenosine-phosphate","NameAliasMer":"adenosine-phosphate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04887706","pert_iname":"BRD-K04887706","canonical_smiles":"O=c1[nH]c2ccccc2n1C3CCN(Cc4ccc(cc4)c5nc6cc7[nH]cnc7cc6nc5c8ccccc8)CC3","inchi_key":"BIWGYFZAEWGBAL-UHFFFAOYSA-N","compound_aliases":"AKT-inhibitor-1-2","NameAliasMer":"AKT-inhibitor-1-2","MOAclue":"AKT inhibitor","mergeMOA":"AKT inhibitor","t_gn_sym":"AKT1; AKT2; AKT3","mergeTargets":"AKT1; AKT2; AKT3","Ntar":3,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of AKT2; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Apoptosis; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 Signaling; FOXO-mediated transcription; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inhibition of TSC complex formation by PKB; Insulin receptor signalling cascade; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; PDE3B signalling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKB-mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; S Phase; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation"}
{"pert_id":"BRD-K28296557","pert_iname":"BRD-K28296557","canonical_smiles":"CC[n+]1c(/C=C/N(C)c2ccccc2)n(c3ccccc3)c4ccc(cc14)c5nc6ccccc6s5","inchi_key":"OTHITMYLBRCVIT-UHFFFAOYSA-N","compound_aliases":"AKT-inhibitor-IV","NameAliasMer":"AKT-inhibitor-IV","MOAclue":"AKT inhibitor","mergeMOA":"AKT inhibitor","t_gn_sym":"AKT1","mergeTargets":"AKT1","Ntar":1,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Apoptosis; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 Signaling; FOXO-mediated transcription; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; S Phase; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation"}
{"pert_id":"BRD-K93080877","pert_iname":"BRD-K93080877","canonical_smiles":"C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl","inchi_key":"ONICONPPGVXITG-GVXVVHGQSA-N","compound_aliases":"Ala-Ala-Phe-CMK","NameAliasMer":"Ala-Ala-Phe-CMK","MOAclue":"Tripeptidyl peptidase inhibitor","mergeMOA":"Tripeptidyl peptidase inhibitor","t_gn_sym":"TPP2","mergeTargets":"TPP2","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen processing: Ubiquitination & Proteasome degradation; Class I MHC mediated antigen processing & presentation; Immune System"}
{"pert_id":"BRD-K33396764","pert_iname":"BRD-K33396764","canonical_smiles":"CCC=C/CC=C/CC=C/CCCCCCCC(O)=O","inchi_key":"DTOSIQBPPRVQHS-PDBXOOCHSA-N","compound_aliases":"alpha-linolenic-acid","NameAliasMer":"alpha-linolenic-acid","MOAclue":"Omega 3 fatty acid stimulant","mergeMOA":"Omega 3 fatty acid stimulant","t_gn_sym":"ELOVL4; FADS1; FADS2; FFAR1; FFAR4; SLC8A1; TRPV1","mergeTargets":"ELOVL4; FADS1; FADS2; FFAR1; FFAR4; SLC8A1; TRPV1","Ntar":7,"isLAD":false,"Target_pathway":"Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Free fatty acid receptors; Free fatty acids regulate insulin secretion; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Incretin synthesis, secretion, and inactivation; Integration of energy metabolism; Ion channel transport; Ion homeostasis; Linoleic acid (LA) metabolism; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; PPARA activates gene expression; Peptide hormone metabolism; Platelet calcium homeostasis; Platelet homeostasis; Reduction of cytosolic Ca++ levels; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of very long-chain fatty acyl-CoAs; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP); TRP channels; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; alpha-linolenic (omega3) and linoleic (omega6) acid metabolism; alpha-linolenic acid (ALA) metabolism"}
{"pert_id":"BRD-K15318383","pert_iname":"BRD-K15318383","canonical_smiles":"C[C@]12CC[C@@](C)(C[C@H]1C1=CC(=O)[C@@H]3[C@]4(C)CC[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=O","inchi_key":"LPLVUJXQOOQHMX-FKSWRZCVSA-N","compound_aliases":"ammonium-glycyrrhizinate","NameAliasMer":"ammonium-glycyrrhizinate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A09062839","pert_iname":"amyleine","canonical_smiles":"CCC(C)(CN(C)C)OC(=O)c1ccccc1","inchi_key":"FDMBBCOBEAVDAO-UHFFFAOYSA-N","compound_aliases":"amylocaine","is_touchstone":1,"pubchem_cid":"10767","chembl_id":"CHEMBL1740065","molregno":1119116,"PubChem_ID":10767,"DrugBank_ID":"DB09088","pref_name":"AMYLOCAINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-caine","usan_stem_definition":"local anesthetics","withdrawn_flag":0,"NameAliasMer":"amyleine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A63236097","pert_iname":"BRD-A63236097","canonical_smiles":"C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@@H](CC=C3/C(O)COC3=O)C(=C)CC[C@H]12","inchi_key":"BOJKULTULYSRAS-JDTKQMTISA-N","compound_aliases":"andrographolide","NameAliasMer":"andrographolide","t_gn_sym":"IL1B; IL6; NFKB1; NFKB2; TNF","mergeTargets":"IL1B; IL6; NFKB1; NFKB2; TNF","Ntar":5,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of NF-kappaB in B cells; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; NIK-->noncanonical NF-kB signaling; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; RAF-independent MAPK1/3 activation; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated Necrosis; Regulated proteolysis of p75NTR; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TNFR1 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A95513702","pert_iname":"BRD-A95513702","canonical_smiles":"C[C@@]12CCC3C(CCC4=CC(=O)C=C[C@]34C)C2CCC1=O","inchi_key":"LUJVUUWNAPIQQI-WFZCBACDSA-N","compound_aliases":"androsta-1,4-dien-3,17-dione","NameAliasMer":"androsta-1,4-dien-3,17-dione","MOAclue":"Aromatase inhibitor","mergeMOA":"Aromatase inhibitor","t_gn_sym":"CYP19A1","mergeTargets":"CYP19A1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Disease; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K92490248","pert_iname":"BRD-K92490248","canonical_smiles":"COc1ccc(cc1)-c1cc(=S)ss1","inchi_key":"KYLIZBIRMBGUOP-UHFFFAOYSA-N","compound_aliases":"anethole-trithione","NameAliasMer":"anethole-trithione","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20001883","pert_iname":"RVX-208","canonical_smiles":"COc1cc(OC)c2c(c1)[nH]c(nc2=O)-c1cc(C)c(OCCO)c(C)c1","inchi_key":"NETXMUIMUZJUTB-UHFFFAOYSA-N","compound_aliases":"apabetalone","NameAliasMer":"RVX-208","t_gn_sym":"BRD2; BRD4","mergeTargets":"BRD2; BRD4","Ntar":2,"isLAD":false,"Target_pathway":"Disease; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; Potential therapeutics for SARS; RNA Polymerase II Transcription; RUNX3 regulates p14-ARF; SARS-CoV Infections; Transcriptional regulation by RUNX3"}
{"pert_id":"BRD-A72322024","pert_iname":"APEC","canonical_smiles":"CCNC(=O)C1OC([C@@H](O)[C@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)NCCN)cc3)nc12","inchi_key":"UXUFTKZYJYGMGO-DTUBHJHESA-N","compound_aliases":"apec","is_touchstone":0,"pubchem_cid":"73707600","NameAliasMer":"APEC","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74733595","pert_iname":"BRD-K74733595","canonical_smiles":"Cn1cc(cc1C=CC(=O)NO)C(=O)Cc1ccccc1","inchi_key":"UFQOXIMRSMFQRI-BQYQJAHWSA-N","compound_aliases":"APHA-compound-8","NameAliasMer":"APHA-compound-8","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC8","mergeTargets":"HDAC8","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; M Phase; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NOTCH1 Intracellular Domain Regulates Transcription; Notch-HLH transcription pathway; RNA Polymerase II Transcription; Resolution of Sister Chromatid Cohesion; Separation of Sister Chromatids; Signal Transduction; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer"}
{"pert_id":"BRD-K15164005","pert_iname":"BRD-K15164005","canonical_smiles":"Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1Cl","inchi_key":"KGRJPLRFGLMQMV-UHFFFAOYSA-N","compound_aliases":"apoptosis-activator-II","NameAliasMer":"apoptosis-activator-II","MOAclue":"Carboxylesterase inhibitor","mergeMOA":"Carboxylesterase inhibitor","t_gn_sym":"BCHE; CES1","mergeTargets":"BCHE; CES1","Ntar":2,"isLAD":false,"Target_pathway":"Biological oxidations; Glycerophospholipid biosynthesis; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phase I - Functionalization of compounds; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K03070961","pert_iname":"BRD-K03070961","canonical_smiles":"CCCCCC=C/CC=C/CC=C/CC=C/CCCC(O)=O","inchi_key":"YZXBAPSDXZZRGB-DOFZRALJSA-N","compound_aliases":"arachidonic-acid","NameAliasMer":"arachidonic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07303502","pert_iname":"BRD-K07303502","canonical_smiles":"CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)C(F)(F)F","inchi_key":"PLWROONZUDKYKG-DOFZRALJSA-N","compound_aliases":"arachidonyl-trifluoro-methane","NameAliasMer":"arachidonyl-trifluoro-methane","MOAclue":"Cytosolic phospholipase inhibitor","mergeMOA":"Cytosolic phospholipase inhibitor","t_gn_sym":"PLA2G4A","mergeTargets":"PLA2G4A","Ntar":1,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Acyl chain remodeling of CL; Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Arachidonic acid metabolism; COPI-independent Golgi-to-ER retrograde traffic; Ca-dependent events; Fatty acid metabolism; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; Glycerophospholipid biosynthesis; Golgi-to-ER retrograde transport; Hemostasis; Hydrolysis of LPC; Intra-Golgi and retrograde Golgi-to-ER traffic; Membrane Trafficking; Metabolism; Metabolism of lipids; Opioid Signalling; PLC beta mediated events; Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Signal Transduction; Signal amplification; Signaling by GPCR; Synthesis of PA; Vesicle-mediated transport; phospho-PLA2 pathway"}
{"pert_id":"BRD-K63792901","pert_iname":"BRD-K63792901","canonical_smiles":"CC#CCOC(=O)C1=CCCN(C)C1","inchi_key":"LBFWTPRSXIRKMZ-UHFFFAOYSA-N","compound_aliases":"arecaidine-but-2-ynyl-ester","NameAliasMer":"arecaidine-but-2-ynyl-ester","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23922020","pert_iname":"BRD-K23922020","canonical_smiles":"CN1CCC=C(C1)C(=O)OCC#C","inchi_key":"SPHRJZBOFYIKMC-UHFFFAOYSA-N","compound_aliases":"arecaidine-propargyl-ester","NameAliasMer":"arecaidine-propargyl-ester","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73395020","pert_iname":"ARP-101","canonical_smiles":"CC(C)ON([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1ccc(cc1)c2ccccc2","inchi_key":"DGZZVIWCMGVHGV-LJQANCHMSA-N","compound_aliases":"SA-1478088","is_touchstone":1,"pubchem_cid":"11292680","chembl_id":"CHEMBL179288","molregno":301123,"PubChem_ID":11292680,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ARP-101","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A20239487","pert_iname":"BRD-A20239487","canonical_smiles":"CC(C)NCC(O)COc1ccc(CC(N)=O)cc1","inchi_key":"METKIMKYRPQLGS-UHFFFAOYSA-N","compound_aliases":"atenolol-(+/-)","NameAliasMer":"atenolol-(+/-)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53561341","pert_iname":"KIN-001-220","canonical_smiles":"CCN1CCN(CC1)C(=O)Cc1ccc(Nc2ncc(F)c(Nc3ccc(cc3)C(=O)Nc3ccccc3Cl)n2)cc1","inchi_key":"AKSIZPIFQAYJGF-UHFFFAOYSA-N","compound_aliases":"aurora-a-inhibitor-i","NameAliasMer":"KIN-001-220","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10466330","pert_iname":"AVA","canonical_smiles":"CC1(C)Oc2ccc3C4=C[C@@]56NC(=O)[C@]7(CCCN7C5=O)C[C@H]6C(C)(C)C4=[N+]([O-])c3c2C=C1","inchi_key":"ALXLLOQTGLPCFG-ATANMQQVSA-N","compound_aliases":"ava","is_touchstone":1,"pubchem_cid":"11719255","chembl_id":"CHEMBL2042025","molregno":1348452,"PubChem_ID":11719255,"pref_name":"AVRAINVILLAMIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AVA","MOAclue":"Nucleophosmin inhibitor","mergeMOA":"Nucleophosmin inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61691971","pert_iname":"BRD-K61691971","canonical_smiles":"CC1(C)[C@@H]2C[C@]34CCCN3C(=O)[C@]2(NC4=O)C=C2c3cc4nccnc4cc3[N+]([O-])=C12","inchi_key":"UFNNJOBJZWLTSB-RTFZILSDSA-N","compound_aliases":"avrainvillamide-analog-1","NameAliasMer":"avrainvillamide-analog-1","MOAclue":"nucleophosmin inhibitor","mergeMOA":"nucleophosmin inhibitor","t_gn_sym":"NPM1","mergeTargets":"NPM1","Ntar":1,"isLAD":false,"Target_pathway":"ALK mutants bind TKIs; Cell Cycle; Chromosome Maintenance; Deposition of new CENPA-containing nucleosomes at the centromere; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Host Interactions of HIV factors; Infectious disease; Interactions of Rev with host cellular proteins; Metabolism of proteins; Nuclear events stimulated by ALK signaling in cancer; Nuclear import of Rev protein; Nucleosome assembly; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription cofactors; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; TFAP2A acts as a transcriptional repressor during retinoic acid induced cell differentiation; TP53 Regulates Transcription of Cell Cycle Genes; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; Transcriptional Regulation by TP53; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K42573370","pert_iname":"BRD-K42573370","canonical_smiles":"CC1(C)[C@@H]2C[C@]34CCCN3C(=O)[C@]2(NC4=O)C=C2c3ccc(cc3[N+]([O-])=C12)-c1ccccc1","inchi_key":"YSHQRTLYKODQCX-PUUVEUEGSA-N","compound_aliases":"avrainvillamide-analog-2","NameAliasMer":"avrainvillamide-analog-2","MOAclue":"nucleophosmin inhibitor","mergeMOA":"nucleophosmin inhibitor","t_gn_sym":"NPM1","mergeTargets":"NPM1","Ntar":1,"isLAD":false,"Target_pathway":"ALK mutants bind TKIs; Cell Cycle; Chromosome Maintenance; Deposition of new CENPA-containing nucleosomes at the centromere; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Host Interactions of HIV factors; Infectious disease; Interactions of Rev with host cellular proteins; Metabolism of proteins; Nuclear events stimulated by ALK signaling in cancer; Nuclear import of Rev protein; Nucleosome assembly; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription cofactors; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; TFAP2A acts as a transcriptional repressor during retinoic acid induced cell differentiation; TP53 Regulates Transcription of Cell Cycle Genes; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; Transcriptional Regulation by TP53; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K39569857","pert_iname":"BRD-K39569857","canonical_smiles":"CC1(C)[C@@H]2C[C@]34CCCN3C(=O)[C@]2(NC4=O)C=C2c3cc4OCOc4cc3[N+]([O-])=C12","inchi_key":"UZVYVYWYDBONHR-SSKFGXFMSA-N","compound_aliases":"avrainvillamide-analog-3","NameAliasMer":"avrainvillamide-analog-3","MOAclue":"nucleophosmin inhibitor","mergeMOA":"nucleophosmin inhibitor","t_gn_sym":"NPM1","mergeTargets":"NPM1","Ntar":1,"isLAD":false,"Target_pathway":"ALK mutants bind TKIs; Cell Cycle; Chromosome Maintenance; Deposition of new CENPA-containing nucleosomes at the centromere; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Host Interactions of HIV factors; Infectious disease; Interactions of Rev with host cellular proteins; Metabolism of proteins; Nuclear events stimulated by ALK signaling in cancer; Nuclear import of Rev protein; Nucleosome assembly; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription cofactors; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; TFAP2A acts as a transcriptional repressor during retinoic acid induced cell differentiation; TP53 Regulates Transcription of Cell Cycle Genes; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; Transcriptional Regulation by TP53; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K25079130","pert_iname":"BRD-K25079130","canonical_smiles":"CC1(C)CC(C)(C)C2=[N+]([O-])c3cc4OC(C)(C)C=Cc4cc3C2=C1","inchi_key":"BYQQNSVZQGCUKN-UHFFFAOYSA-N","compound_aliases":"avrainvillamide-analog-4","NameAliasMer":"avrainvillamide-analog-4","MOAclue":"nucleophosmin inhibitor","mergeMOA":"nucleophosmin inhibitor","t_gn_sym":"NPM1","mergeTargets":"NPM1","Ntar":1,"isLAD":false,"Target_pathway":"ALK mutants bind TKIs; Cell Cycle; Chromosome Maintenance; Deposition of new CENPA-containing nucleosomes at the centromere; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Host Interactions of HIV factors; Infectious disease; Interactions of Rev with host cellular proteins; Metabolism of proteins; Nuclear events stimulated by ALK signaling in cancer; Nuclear import of Rev protein; Nucleosome assembly; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription cofactors; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; TFAP2A acts as a transcriptional repressor during retinoic acid induced cell differentiation; TP53 Regulates Transcription of Cell Cycle Genes; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; Transcriptional Regulation by TP53; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-A70731303","pert_iname":"BRD-A70731303","canonical_smiles":"CC1(C)Oc2cc3c(cc2C=C1)C1=CC24NC(=O)C5(CCCN5C2=O)CC4C(C)(C)C1=[N+]3[O-]","inchi_key":"CRUOLOXVRBAOST-UHFFFAOYSA-N","compound_aliases":"avrainvillamide-analog-5","NameAliasMer":"avrainvillamide-analog-5","MOAclue":"nucleophosmin inhibitor","mergeMOA":"nucleophosmin inhibitor","t_gn_sym":"NPM1","mergeTargets":"NPM1","Ntar":1,"isLAD":false,"Target_pathway":"ALK mutants bind TKIs; Cell Cycle; Chromosome Maintenance; Deposition of new CENPA-containing nucleosomes at the centromere; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Host Interactions of HIV factors; Infectious disease; Interactions of Rev with host cellular proteins; Metabolism of proteins; Nuclear events stimulated by ALK signaling in cancer; Nuclear import of Rev protein; Nucleosome assembly; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription cofactors; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; TFAP2A acts as a transcriptional repressor during retinoic acid induced cell differentiation; TP53 Regulates Transcription of Cell Cycle Genes; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; Transcriptional Regulation by TP53; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K50324045","pert_iname":"BRD-K50324045","canonical_smiles":"CC1(C)Oc2cc3c(cc2C=C1)C1=C[C@@]2(CC(C)(C)C1=[N+]3[O-])NC(=O)[C@@H]1CCCN1C2=O","inchi_key":"VRXTZOBFUMAHKC-GKVSMKOHSA-N","compound_aliases":"avrainvillamide-analog-6","NameAliasMer":"avrainvillamide-analog-6","MOAclue":"nucleophosmin inhibitor","mergeMOA":"nucleophosmin inhibitor","t_gn_sym":"NPM1","mergeTargets":"NPM1","Ntar":1,"isLAD":false,"Target_pathway":"ALK mutants bind TKIs; Cell Cycle; Chromosome Maintenance; Deposition of new CENPA-containing nucleosomes at the centromere; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Host Interactions of HIV factors; Infectious disease; Interactions of Rev with host cellular proteins; Metabolism of proteins; Nuclear events stimulated by ALK signaling in cancer; Nuclear import of Rev protein; Nucleosome assembly; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription cofactors; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; TFAP2A acts as a transcriptional repressor during retinoic acid induced cell differentiation; TP53 Regulates Transcription of Cell Cycle Genes; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; Transcriptional Regulation by TP53; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-A84189516","pert_iname":"baccatin-III","canonical_smiles":"CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C","inchi_key":"OVMSOCFBDVBLFW-IAGPSASASA-N","compound_aliases":"baccatin-iii","is_touchstone":1,"pubchem_cid":"65366","chembl_id":"CHEMBL288043","molregno":58040,"PubChem_ID":65366,"pref_name":"BACCATIN III","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"baccatin-III","MOAclue":"Paclitaxel precursor","mergeMOA":"Paclitaxel precursor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62353271","pert_iname":"BRD-K62353271","canonical_smiles":"NC[C@H](CC(O)=O)c1ccc(Cl)cc1","inchi_key":"KPYSYYIEGFHWSV-QMMMGPOBSA-N","compound_aliases":"baclofen-(R)","NameAliasMer":"baclofen-(R)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22848513","pert_iname":"BRD-K22848513","canonical_smiles":"COC(=O)[C@]12CCC(C)(C)C[C@@H]1[C@@H]1C(=O)C=C3[C@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2","inchi_key":"WPTTVJLTNAWYAO-RRPQCQSHSA-N","compound_aliases":"bardoxolone-methyl","NameAliasMer":"bardoxolone-methyl","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A18763547","pert_iname":"BRD-A18763547","canonical_smiles":"OC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc12","inchi_key":"KUUJEXLRLIPQQJ-UHFFFAOYSA-N","compound_aliases":"BAX-channel-blocker","NameAliasMer":"BAX-channel-blocker","MOAclue":"Cytochrome C release inhibitor","mergeMOA":"Cytochrome C release inhibitor","t_gn_sym":"BAX","mergeTargets":"BAX","Ntar":1,"isLAD":false,"Target_pathway":"Activation, translocation and oligomerization of BAX; Apoptosis; Apoptotic factor-mediated response; Gene expression (Transcription); Generic Transcription Pathway; Intrinsic Pathway for Apoptosis; NTRK3 as a dependence receptor; Programmed Cell Death; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Release of apoptotic factors from the mitochondria; Signal Transduction; Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K14329163","pert_iname":"BRD-K14329163","canonical_smiles":"COC(=O)C1=C(C)NC(C)=C([C@H]1c1ccccc1C(F)(F)F)[N+]([O-])=O","inchi_key":"ZFLWDHHVRRZMEI-ZDUSSCGKSA-N","compound_aliases":"BAY-K-8644-(S)-(-)","NameAliasMer":"BAY-K-8644-(S)-(-)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09668667","pert_iname":"BRD-K09668667","canonical_smiles":"c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45","inchi_key":"FMMWHPNWAFZXNH-UHFFFAOYSA-N","compound_aliases":"benzo(a)pyrene","NameAliasMer":"benzo(a)pyrene","MOAclue":"Carcinogen","mergeMOA":"Carcinogen","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09784055","pert_iname":"BRD-K09784055","canonical_smiles":"c1ccc2c(c1)c3cccc4ccc5cccc2c5c43","inchi_key":"TXVHTIQJNYSSKO-UHFFFAOYSA-N","compound_aliases":"benzo(e)pyrene","NameAliasMer":"benzo(e)pyrene","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55160477","pert_iname":"BRD-K55160477","canonical_smiles":"Sc1nc2ccccc2s1","inchi_key":"YXIWHUQXZSMYRE-UHFFFAOYSA-N","compound_aliases":"benzo[d]thiazole-2(3h)-thione","NameAliasMer":"benzo[d]thiazole-2(3h)-thione","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14221570","pert_iname":"benzopurpurin-4b","canonical_smiles":"Cc1cc(ccc1N=Nc2cc(c3ccccc3c2N)S(=O)(=O)O)c4ccc(N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O)c(C)c4","inchi_key":"PYPYDHUIORYEHW-UHFFFAOYSA-N","compound_aliases":"BENZOPURPURIN-4B","is_touchstone":1,"pubchem_cid":"13816","NameAliasMer":"benzopurpurin-4b","MOAclue":"HIV entry inhibitor","mergeMOA":"HIV entry inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43796186","pert_iname":"BRD-K43796186","canonical_smiles":"C(Nc1ncnc2ccccc12)c3ccccc3","inchi_key":"FVWANTDQRFSCAL-UHFFFAOYSA-N","compound_aliases":"benzyl-quinazolin-4-yl-amine","NameAliasMer":"benzyl-quinazolin-4-yl-amine","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K38687824","pert_iname":"BRD-K38687824","canonical_smiles":"Oc1cccc(Nc2ccc(Nc3cccc(O)c3)nn2)c1","inchi_key":"GYNDFOLSPPBBIK-UHFFFAOYSA-N","compound_aliases":"beta-amyloid-synthesis-inhibitor","NameAliasMer":"beta-amyloid-synthesis-inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85242180","pert_iname":"beta-CCP","canonical_smiles":"CCCOC(=O)c1cc2c(cn1)[nH]c3ccccc32","inchi_key":"WGRVAGIQTHEEQW-UHFFFAOYSA-N","compound_aliases":"beta-ccp","is_touchstone":1,"pubchem_cid":"123662","NameAliasMer":"beta-CCP","MOAclue":"Indoleamine 2,3-dioxygenase inhibitor","mergeMOA":"Indoleamine 2,3-dioxygenase inhibitor","t_gn_sym":"GABRG2; IDO1","mergeTargets":"GABRG2; IDO1","Ntar":2,"isLAD":false,"Target_pathway":"GABA receptor activation; Metabolism; Metabolism of amino acids and derivatives; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses; Tryptophan catabolism"}
{"pert_id":"BRD-K35010406","pert_iname":"BG-1005","canonical_smiles":"ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2","inchi_key":"AEIVDBATQVVQFS-RCCKNPSSSA-N","compound_aliases":"crebinostat","is_touchstone":0,"pubchem_cid":"25118059","chembl_id":"CHEMBL3759982","molregno":2060991,"PubChem_ID":25118059,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BG-1005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A07870296","pert_iname":"BRD-A07870296","canonical_smiles":"CN1CCc2cc3OCOc3cc2C1[C@@H]1OC(=O)c2c1ccc1OCOc21","inchi_key":"IYGYMKDQCDOMRE-QRWMCTBCSA-N","compound_aliases":"bicuculline-(+)","NameAliasMer":"bicuculline-(+)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A57798559","pert_iname":"BRD-A57798559","canonical_smiles":"C[N+]1(C)CCc2cc3OCOc3cc2C1[C@@H]1OC(=O)c2c1ccc1OCOc21","inchi_key":"WDIQXKYUSINZME-MUMRKEEXSA-N","compound_aliases":"bicuculline-methochloride-(-)","NameAliasMer":"bicuculline-methochloride-(-)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31342827","pert_iname":"BRD-K31342827","canonical_smiles":"CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c5ccccc15","inchi_key":"QMGUOJYZJKLOLH-UHFFFAOYSA-N","compound_aliases":"bisindolylmaleimide","NameAliasMer":"bisindolylmaleimide","MOAclue":"CDK inhibitor","mergeMOA":"CDK inhibitor","t_gn_sym":"CCND1; CDK4; LRRK2; PIM1; PRKCA; PRKCB; PRKCI; PRKCZ","mergeTargets":"CCND1; CDK4; LRRK2; PIM1; PRKCA; PRKCB; PRKCI; PRKCZ","Ntar":8,"isLAD":false,"Target_pathway":"Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Acetylcholine regulates insulin secretion; Activation of NF-kappaB in B cells; Adaptive Immune System; Axon guidance; Beta-catenin independent WNT signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle, Mitotic; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DAG and IP3 signaling; Death Receptor Signalling; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Developmental Biology; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downstream signaling events of B Cell Receptor (BCR); EGFR Transactivation by Gastrin; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Estrogen-stimulated signaling through PRKCZ; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extra-nuclear estrogen signaling; Extracellular matrix organization; FLT3 signaling in disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; G1 Phase; G1/S Transition; GPCR downstream signalling; GPVI-mediated activation cascade; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Hemostasis; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Integration of energy metabolism; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; M Phase; Meiosis; Meiotic recombination; Metabolism; Metabolism of RNA; Mitotic G1 phase and G1/S transition; Mitotic Prophase; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Oncogene Induced Senescence; Opioid Signalling; Oxidative Stress Induced Senescence; PCP/CE pathway; PLC beta mediated events; PTK6 Regulates Cell Cycle; PTK6 promotes HIF1A stabilization; Platelet activation, signaling and aggregation; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RMTs methylate histone arginines; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Regulation of KIT signaling; Regulation of RUNX1 Expression and Activity; Regulation of insulin secretion; Regulation of mRNA stability by proteins that bind AU-rich elements; Reproduction; Response to elevated platelet cytosolic Ca2+; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SHC1 events in ERBB2 signaling; STAT5 activation downstream of FLT3 ITD mutants; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Syndecan interactions; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); The phototransduction cascade; Tight junction interactions; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Ubiquitin-dependent degradation of Cyclin D; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Visual phototransduction; WNT5A-dependent internalization of FZD4; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K49448285","pert_iname":"BRD-K49448285","canonical_smiles":"O=C1NC(=O)C(=C1c2c[nH]c3ccccc23)c4c[nH]c5ccccc45","inchi_key":"GBEDQEGRSFONFW-SIJTWYJSSA-N","compound_aliases":"bisindolylmaleimide","NameAliasMer":"bisindolylmaleimide","MOAclue":"CDK inhibitor","mergeMOA":"CDK inhibitor","t_gn_sym":"CCND1; CDK4; LRRK2; PIM1; PRKCA; PRKCB; PRKCI; PRKCZ","mergeTargets":"CCND1; CDK4; LRRK2; PIM1; PRKCA; PRKCB; PRKCI; PRKCZ","Ntar":8,"isLAD":false,"Target_pathway":"Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Acetylcholine regulates insulin secretion; Activation of NF-kappaB in B cells; Adaptive Immune System; Axon guidance; Beta-catenin independent WNT signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle, Mitotic; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DAG and IP3 signaling; Death Receptor Signalling; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Developmental Biology; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downstream signaling events of B Cell Receptor (BCR); EGFR Transactivation by Gastrin; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Estrogen-stimulated signaling through PRKCZ; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extra-nuclear estrogen signaling; Extracellular matrix organization; FLT3 signaling in disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; G1 Phase; G1/S Transition; GPCR downstream signalling; GPVI-mediated activation cascade; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Hemostasis; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Integration of energy metabolism; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; M Phase; Meiosis; Meiotic recombination; Metabolism; Metabolism of RNA; Mitotic G1 phase and G1/S transition; Mitotic Prophase; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Oncogene Induced Senescence; Opioid Signalling; Oxidative Stress Induced Senescence; PCP/CE pathway; PLC beta mediated events; PTK6 Regulates Cell Cycle; PTK6 promotes HIF1A stabilization; Platelet activation, signaling and aggregation; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RMTs methylate histone arginines; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Regulation of KIT signaling; Regulation of RUNX1 Expression and Activity; Regulation of insulin secretion; Regulation of mRNA stability by proteins that bind AU-rich elements; Reproduction; Response to elevated platelet cytosolic Ca2+; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SHC1 events in ERBB2 signaling; STAT5 activation downstream of FLT3 ITD mutants; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Syndecan interactions; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); The phototransduction cascade; Tight junction interactions; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Ubiquitin-dependent degradation of Cyclin D; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Visual phototransduction; WNT5A-dependent internalization of FZD4; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K10882151","pert_iname":"BRD-K10882151","canonical_smiles":"O=c1n(Cc2ccccc2)c(/C=C/c3cccnc3)nc4ccccc14","inchi_key":"GEKDQXSPTHHANP-OUKQBFOZSA-N","compound_aliases":"BO2-inhibits-RAD51","NameAliasMer":"BO2-inhibits-RAD51","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A76641868","pert_iname":"BRD-A76641868","canonical_smiles":"CCN1CCN(CC1)c1nc2ccccc2nc1C(C#N)C(=O)OC1CCCCC1","inchi_key":"KKTOITAISCXMHG-UHFFFAOYSA-N","compound_aliases":"STOCK-4S-27438","is_touchstone":0,"pubchem_cid":"663281","chembl_id":"CHEMBL1476741","molregno":900625,"PubChem_ID":663281,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"STOCK-4S-27438","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64178227","pert_iname":"BTS","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)NCc1ccccc1","inchi_key":"WTHKAJZQYNKTCJ-UHFFFAOYSA-N","compound_aliases":"bts","NameAliasMer":"BTS","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A47706533","pert_iname":"l-bso","canonical_smiles":"CCCCS(=N)(=O)CC[C@H](N)C(O)=O","inchi_key":"KJQFBVYMGADDTQ-CVSPRKDYSA-N","compound_aliases":"buthionine-sulfoximine","NameAliasMer":"l-bso","t_gn_sym":"GCLM","mergeTargets":"GCLM","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Defective GCLC causes HAGGSD; Disease; Diseases of metabolism; Glutathione conjugation; Glutathione synthesis and recycling; Metabolic disorders of biological oxidation enzymes; Metabolism; Phase II - Conjugation of compounds"}
{"pert_id":"BRD-K08287586","pert_iname":"butylparaben","canonical_smiles":"CCCCOC(=O)c1ccc(O)cc1","inchi_key":"QFOHBWFCKVYLES-UHFFFAOYSA-N","compound_aliases":"butyl-paraben","NameAliasMer":"butylparaben","MOAclue":"DNA synthesis inhibitor","mergeMOA":"DNA synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62910157","pert_iname":"C2-dihydroceramide","canonical_smiles":"CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C","inchi_key":"CRJGESKKUOMBCT-VQTJNVASSA-N","compound_aliases":"C-2-DIHYDROCERAMIDE","is_touchstone":0,"pubchem_cid":"6610273","chembl_id":"CHEMBL155886","molregno":260160,"PubChem_ID":6610273,"pref_name":"CERAMIDE","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"C2-dihydroceramide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26756156","pert_iname":"BRD-K26756156","canonical_smiles":"Cl[Cd]Cl","inchi_key":"YKYOUMDCQGMQQO-UHFFFAOYSA-L","compound_aliases":"cadmium-chloride","NameAliasMer":"cadmium-chloride","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96188950","pert_iname":"BRD-K96188950","canonical_smiles":"Oc1ccc(C=CC(=O)OCCc2ccccc2)cc1O","inchi_key":"SWUARLUWKZWEBQ-VQHVLOKHSA-N","compound_aliases":"caffeic-acid-phenethyl-ester","NameAliasMer":"caffeic-acid-phenethyl-ester","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K54264597","pert_iname":"BRD-K54264597","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@H]1CC[C@@]2(O)CCC(O)=O","inchi_key":"PBKZPPIHUVSDNM-DHNHVGITSA-N","compound_aliases":"canrenoic-acid","NameAliasMer":"canrenoic-acid","MOAclue":"Mineralocorticoid receptor antagonist","mergeMOA":"Mineralocorticoid receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40269473","pert_iname":"BRD-K40269473","canonical_smiles":"Cn1nc(cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N)C(C)(C)C","inchi_key":"MZRVIHRERYCHBL-HNNXBMFYSA-N","compound_aliases":"cathepsin-inhibitor-1","NameAliasMer":"cathepsin-inhibitor-1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15616905","pert_iname":"CCCP","canonical_smiles":"Clc1cccc(NN=C(C#N)C#N)c1","inchi_key":"UGTJLJZQQFGTJD-UHFFFAOYSA-N","compound_aliases":"cccp","is_touchstone":1,"pubchem_cid":"2603","chembl_id":"CHEMBL224214","molregno":374035,"PubChem_ID":2603,"pref_name":"CARBONYL CYANIDE M-CHLOROPHENYLHYDRAZONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CCCP","MOAclue":"Mitochondrial oxidative phosphorylation uncoupler","mergeMOA":"Mitochondrial oxidative phosphorylation uncoupler","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K06159959","pert_iname":"CCMQ","canonical_smiles":"OC(=O)Cc1cc2ccccc2nc1C(O)=O","inchi_key":"IFXJDEHFADWURH-UHFFFAOYSA-N","compound_aliases":"ccmq","is_touchstone":1,"pubchem_cid":"3337816","chembl_id":"CHEMBL25599","molregno":30006,"PubChem_ID":3337816,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CCMQ","MOAclue":"Inhibitor of the binding of homoquinolinic acid to non-NMDA sensitive sites","mergeMOA":"Inhibitor of the binding of homoquinolinic acid to non-NMDA sensitive sites","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A22997170","pert_iname":"CCT036477","canonical_smiles":"Cc1[nH]c2ccccc2c1C(Nc1ccccn1)c1ccc(Cl)cc1","inchi_key":"IFOHRIXRQPOHQZ-UHFFFAOYSA-N","compound_aliases":"CCT-036477","is_touchstone":0,"pubchem_cid":"3634881","NameAliasMer":"CCT036477","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71860425","pert_iname":"BRD-K71860425","canonical_smiles":"Nc1cc(Nc2ccc(cc2)S(=O)(=O)N)ncn1","inchi_key":"FVFVVRPJERUECT-UHFFFAOYSA-N","compound_aliases":"CDK2-5-inhibitor","NameAliasMer":"CDK2-5-inhibitor","MOAclue":"CDK inhibitor","mergeMOA":"CDK inhibitor","t_gn_sym":"CDK2; CDK5","mergeTargets":"CDK2; CDK5","Ntar":2,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of ATR in response to replication stress; Activation of the pre-replicative complex; Axon guidance; CDK-mediated phosphorylation and removal of Cdc6; CRMPs in Sema3A signaling; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromosome Maintenance; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Developmental Biology; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; Extension of Telomeres; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2 Phase; G2/M Checkpoints; G2/M Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Meiosis; Meiotic recombination; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; NGF-stimulated transcription; Nervous system development; Neurodegenerative Diseases; Nuclear Events (kinase and transcription factor activation); Opioid Signalling; Orc1 removal from chromatin; PTK6 Regulates Cell Cycle; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Processing of DNA double-strand break ends; RNA Polymerase II Transcription; Regulation of APC/C activators between G1/S and early anaphase; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; S Phase; SCF(Skp2)-mediated degradation of p27/p21; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; Telomere Extension By Telomerase; Telomere Maintenance; Transcriptional Regulation by TP53; Transcriptional regulation of granulopoiesis; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-A79314293","pert_iname":"BRD-A79314293","canonical_smiles":"CC(=O)OCC1=C(N2C(SC1)[C@H](N)C2=O)C(O)=O","inchi_key":"HSHGZXNAXBPPDL-VJSCVCEBSA-N","compound_aliases":"cephalosporanic-acid","NameAliasMer":"cephalosporanic-acid","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18135438","pert_iname":"BRD-K18135438","canonical_smiles":"C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"RUDATBOHQWOJDD-BSWAIDMHSA-N","compound_aliases":"chenodeoxycholic-acid","NameAliasMer":"chenodeoxycholic-acid","MOAclue":"11-beta-HSD1 inhibitor; FXR agonist","mergeMOA":"11-beta-HSD1 inhibitor; FXR agonist","t_gn_sym":"HSD11B1; NR1H4","mergeTargets":"HSD11B1; NR1H4","Ntar":2,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Biological oxidations; Cytochrome P450 - arranged by substrate type; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}
{"pert_id":"BRD-K38159897","pert_iname":"BRD-K38159897","canonical_smiles":"C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C","inchi_key":"RUDATBOHQWOJDD-NODVXJNMSA-N","compound_aliases":"chenodeoxycholic-acid","NameAliasMer":"chenodeoxycholic-acid","MOAclue":"11-beta-HSD1 inhibitor; FXR agonist","mergeMOA":"11-beta-HSD1 inhibitor; FXR agonist","t_gn_sym":"HSD11B1; NR1H4","mergeTargets":"HSD11B1; NR1H4","Ntar":2,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Biological oxidations; Cytochrome P450 - arranged by substrate type; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}
{"pert_id":"BRD-K56483981","pert_iname":"BRD-K56483981","canonical_smiles":"COc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S(O)(=O)=O)S(O)(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S(O)(=O)=O)S(O)(=O)=O)c(OC)c1","inchi_key":"OHMJKMNGYYWCHB-HVMBLDELSA-N","compound_aliases":"chicago-sky-blue-6b","NameAliasMer":"chicago-sky-blue-6b","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08111712","pert_iname":"BRD-K08111712","canonical_smiles":"OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O","inchi_key":"WIIZWVCIJKGZOK-RKDXNWHRSA-N","compound_aliases":"chloramphenicol","NameAliasMer":"chloramphenicol","MOAclue":"Protein synthesis inhibitor; Bacterial 50S ribosomal subunit inhibitor","mergeMOA":"Protein synthesis inhibitor; Bacterial 50S ribosomal subunit inhibitor","t_gn_sym":"CD55","mergeTargets":"CD55","Ntar":1,"isLAD":true,"Target_pathway":"Asparagine N-linked glycosylation; COPI-mediated anterograde transport; Class B/2 (Secretin family receptors); Complement cascade; ER to Golgi Anterograde Transport; GPCR ligand binding; Immune System; Innate Immune System; Membrane Trafficking; Metabolism of proteins; Neutrophil degranulation; Post-translational protein modification; Regulation of Complement cascade; Signal Transduction; Signaling by GPCR; Transport to the Golgi and subsequent modification; Vesicle-mediated transport"}
{"pert_id":"BRD-K22969690","pert_iname":"BRD-K22969690","canonical_smiles":"OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O","inchi_key":"WIIZWVCIJKGZOK-DTWKUNHWSA-N","compound_aliases":"chloramphenicol","NameAliasMer":"chloramphenicol","MOAclue":"Protein synthesis inhibitor; Bacterial 50S ribosomal subunit inhibitor","mergeMOA":"Protein synthesis inhibitor; Bacterial 50S ribosomal subunit inhibitor","t_gn_sym":"CD55","mergeTargets":"CD55","Ntar":1,"isLAD":true,"Target_pathway":"Asparagine N-linked glycosylation; COPI-mediated anterograde transport; Class B/2 (Secretin family receptors); Complement cascade; ER to Golgi Anterograde Transport; GPCR ligand binding; Immune System; Innate Immune System; Membrane Trafficking; Metabolism of proteins; Neutrophil degranulation; Post-translational protein modification; Regulation of Complement cascade; Signal Transduction; Signaling by GPCR; Transport to the Golgi and subsequent modification; Vesicle-mediated transport"}
{"pert_id":"BRD-A51182606","pert_iname":"BRD-A51182606","canonical_smiles":"OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+](=O)[O-]","inchi_key":"WIIZWVCIJKGZOK-UHFFFAOYSA-N","compound_aliases":"chloramphenicol","NameAliasMer":"chloramphenicol","MOAclue":"Protein synthesis inhibitor; Bacterial 50S ribosomal subunit inhibitor","mergeMOA":"Protein synthesis inhibitor; Bacterial 50S ribosomal subunit inhibitor","t_gn_sym":"CD55","mergeTargets":"CD55","Ntar":1,"isLAD":true,"Target_pathway":"Asparagine N-linked glycosylation; COPI-mediated anterograde transport; Class B/2 (Secretin family receptors); Complement cascade; ER to Golgi Anterograde Transport; GPCR ligand binding; Immune System; Innate Immune System; Membrane Trafficking; Metabolism of proteins; Neutrophil degranulation; Post-translational protein modification; Regulation of Complement cascade; Signal Transduction; Signaling by GPCR; Transport to the Golgi and subsequent modification; Vesicle-mediated transport"}
{"pert_id":"BRD-A01593789","pert_iname":"BRD-A01593789","canonical_smiles":"CC(=O)O[C@@]1(CCC2C3C=C(Cl)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(=O)C","inchi_key":"QMBJSIBWORFWQT-GDMUWPLKSA-N","compound_aliases":"chlormadinone-acetate","NameAliasMer":"chlormadinone-acetate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89595132","pert_iname":"BRD-K89595132","canonical_smiles":"CN(C)CC[C@H](c1ccc(Cl)cc1)c2ccccn2","inchi_key":"SOYKEARSMXGVTM-OAHLLOKOSA-N","compound_aliases":"chlorphenamine","NameAliasMer":"chlorphenamine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH1; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"HRH1; SLC6A2; SLC6A3; SLC6A4","Ntar":4,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A04553218","pert_iname":"BRD-A04553218","canonical_smiles":"CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1","inchi_key":"SOYKEARSMXGVTM-UHFFFAOYSA-N","compound_aliases":"chlorphenamine","NameAliasMer":"chlorphenamine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH1; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"HRH1; SLC6A2; SLC6A3; SLC6A4","Ntar":4,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A09073503","pert_iname":"BRD-A09073503","canonical_smiles":"CN(C)CCC[N+]1([O-])c2ccccc2Sc2ccc(Cl)cc12","inchi_key":"SUQUPCVMBMERJG-UHFFFAOYSA-N","compound_aliases":"chlorpromazine","NameAliasMer":"chlorpromazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CALM1; CALM2; CALM3; CHRM1; DRD1; DRD3; DRD4; HRH1; HRH4; HTR1E; HTR2B; HTR6; HTR7; KCNH2; KIF11; ORM1; ORM2; PRNP; S100B; SMPD1; TRPC5","mergeTargets":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CALM1; CALM2; CALM3; CHRM1; DRD1; DRD3; DRD4; HRH1; HRH4; HTR1E; HTR2B; HTR6; HTR7; KCNH2; KIF11; ORM1; ORM2; PRNP; S100B; SMPD1; TRPC5","Ntar":26,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Advanced glycosylation endproduct receptor signaling; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; COPI-dependent Golgi-to-ER retrograde traffic; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Dopamine receptors; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Glycosphingolipid metabolism; Golgi-to-ER retrograde transport; Hemostasis; Histamine receptors; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Kinesins; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MHC class II antigen presentation; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscarinic acetylcholine receptors; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NCAM1 interactions; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase 3 - rapid repolarisation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Potassium Channels; Protein localization; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RHOBTB3 ATPase cycle; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; Role of second messengers in netrin-1 signaling; SLC-mediated transmembrane transport; Sensory Perception; Serotonin receptors; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Sphingolipid metabolism; Stimuli-sensing channels; Surfactant metabolism; Synthesis of IP3 and IP4 in the cytosol; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; TRP channels; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; Voltage gated Potassium channels; eNOS activation"}
{"pert_id":"BRD-K40367460","pert_iname":"BRD-K40367460","canonical_smiles":"CN(C)CCCN1c2ccccc2S(=O)(=O)c2ccc(Cl)cc12","inchi_key":"QBZBVQGQXSKQPX-UHFFFAOYSA-N","compound_aliases":"chlorpromazine","NameAliasMer":"chlorpromazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CALM1; CALM2; CALM3; CHRM1; DRD1; DRD3; DRD4; HRH1; HRH4; HTR1E; HTR2B; HTR6; HTR7; KCNH2; KIF11; ORM1; ORM2; PRNP; S100B; SMPD1; TRPC5","mergeTargets":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CALM1; CALM2; CALM3; CHRM1; DRD1; DRD3; DRD4; HRH1; HRH4; HTR1E; HTR2B; HTR6; HTR7; KCNH2; KIF11; ORM1; ORM2; PRNP; S100B; SMPD1; TRPC5","Ntar":26,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Advanced glycosylation endproduct receptor signaling; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; COPI-dependent Golgi-to-ER retrograde traffic; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Dopamine receptors; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Glycosphingolipid metabolism; Golgi-to-ER retrograde transport; Hemostasis; Histamine receptors; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Kinesins; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MHC class II antigen presentation; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscarinic acetylcholine receptors; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NCAM1 interactions; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase 3 - rapid repolarisation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Potassium Channels; Protein localization; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RHOBTB3 ATPase cycle; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; Role of second messengers in netrin-1 signaling; SLC-mediated transmembrane transport; Sensory Perception; Serotonin receptors; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Sphingolipid metabolism; Stimuli-sensing channels; Surfactant metabolism; Synthesis of IP3 and IP4 in the cytosol; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; TRP channels; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; Voltage gated Potassium channels; eNOS activation"}
{"pert_id":"BRD-A94494639","pert_iname":"BRD-A94494639","canonical_smiles":"CN(C)CCCN1c2ccccc2S(=O)c2ccc(Cl)cc12","inchi_key":"QEPPAOXKZOTMPM-UHFFFAOYSA-N","compound_aliases":"chlorpromazine","NameAliasMer":"chlorpromazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CALM1; CALM2; CALM3; CHRM1; DRD1; DRD3; DRD4; HRH1; HRH4; HTR1E; HTR2B; HTR6; HTR7; KCNH2; KIF11; ORM1; ORM2; PRNP; S100B; SMPD1; TRPC5","mergeTargets":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CALM1; CALM2; CALM3; CHRM1; DRD1; DRD3; DRD4; HRH1; HRH4; HTR1E; HTR2B; HTR6; HTR7; KCNH2; KIF11; ORM1; ORM2; PRNP; S100B; SMPD1; TRPC5","Ntar":26,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Advanced glycosylation endproduct receptor signaling; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; COPI-dependent Golgi-to-ER retrograde traffic; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Dopamine receptors; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Glycosphingolipid metabolism; Golgi-to-ER retrograde transport; Hemostasis; Histamine receptors; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Kinesins; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MHC class II antigen presentation; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscarinic acetylcholine receptors; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NCAM1 interactions; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase 3 - rapid repolarisation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Potassium Channels; Protein localization; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RHOBTB3 ATPase cycle; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; Role of second messengers in netrin-1 signaling; SLC-mediated transmembrane transport; Sensory Perception; Serotonin receptors; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Sphingolipid metabolism; Stimuli-sensing channels; Surfactant metabolism; Synthesis of IP3 and IP4 in the cytosol; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; TRP channels; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; Voltage gated Potassium channels; eNOS activation"}
{"pert_id":"BRD-K89997465","pert_iname":"BRD-K89997465","canonical_smiles":"CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12","inchi_key":"ZPEIMTDSQAKGNT-UHFFFAOYSA-N","compound_aliases":"chlorpromazine","NameAliasMer":"chlorpromazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CALM1; CALM2; CALM3; CHRM1; DRD1; DRD3; DRD4; HRH1; HRH4; HTR1E; HTR2B; HTR6; HTR7; KCNH2; KIF11; ORM1; ORM2; PRNP; S100B; SMPD1; TRPC5","mergeTargets":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CALM1; CALM2; CALM3; CHRM1; DRD1; DRD3; DRD4; HRH1; HRH4; HTR1E; HTR2B; HTR6; HTR7; KCNH2; KIF11; ORM1; ORM2; PRNP; S100B; SMPD1; TRPC5","Ntar":26,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Advanced glycosylation endproduct receptor signaling; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; COPI-dependent Golgi-to-ER retrograde traffic; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Dopamine receptors; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Glycosphingolipid metabolism; Golgi-to-ER retrograde transport; Hemostasis; Histamine receptors; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Kinesins; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MHC class II antigen presentation; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscarinic acetylcholine receptors; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NCAM1 interactions; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase 3 - rapid repolarisation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Potassium Channels; Protein localization; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RHOBTB3 ATPase cycle; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; Role of second messengers in netrin-1 signaling; SLC-mediated transmembrane transport; Sensory Perception; Serotonin receptors; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Sphingolipid metabolism; Stimuli-sensing channels; Surfactant metabolism; Synthesis of IP3 and IP4 in the cytosol; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; TRP channels; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; Voltage gated Potassium channels; eNOS activation"}
{"pert_id":"BRD-K51073125","pert_iname":"BRD-K51073125","canonical_smiles":"NCCCCNCCCN1c2ccccc2Sc2ccc(Cl)cc12","inchi_key":"QZUVYCFQTWCVBQ-UHFFFAOYSA-N","compound_aliases":"chlorpromazine","NameAliasMer":"chlorpromazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CALM1; CALM2; CALM3; CHRM1; DRD1; DRD3; DRD4; HRH1; HRH4; HTR1E; HTR2B; HTR6; HTR7; KCNH2; KIF11; ORM1; ORM2; PRNP; S100B; SMPD1; TRPC5","mergeTargets":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CALM1; CALM2; CALM3; CHRM1; DRD1; DRD3; DRD4; HRH1; HRH4; HTR1E; HTR2B; HTR6; HTR7; KCNH2; KIF11; ORM1; ORM2; PRNP; S100B; SMPD1; TRPC5","Ntar":26,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Advanced glycosylation endproduct receptor signaling; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; COPI-dependent Golgi-to-ER retrograde traffic; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Dopamine receptors; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Glycosphingolipid metabolism; Golgi-to-ER retrograde transport; Hemostasis; Histamine receptors; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Kinesins; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MHC class II antigen presentation; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscarinic acetylcholine receptors; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NCAM1 interactions; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase 3 - rapid repolarisation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Potassium Channels; Protein localization; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RHOBTB3 ATPase cycle; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; Role of second messengers in netrin-1 signaling; SLC-mediated transmembrane transport; Sensory Perception; Serotonin receptors; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Sphingolipid metabolism; Stimuli-sensing channels; Surfactant metabolism; Synthesis of IP3 and IP4 in the cytosol; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; TRP channels; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; Voltage gated Potassium channels; eNOS activation"}
{"pert_id":"BRD-K59058766","pert_iname":"BRD-K59058766","canonical_smiles":"CN(C)CCC=C1/c2ccccc2Sc2ccc(Cl)cc12","inchi_key":"WSPOMRSOLSGNFJ-VGOFMYFVSA-N","compound_aliases":"chlorprothixene","NameAliasMer":"chlorprothixene","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5; DRD1; DRD3; HRH1; HTR2B","mergeTargets":"CHRM1; CHRM4; CHRM5; DRD1; DRD3; HRH1; HTR2B","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Muscarinic acetylcholine receptors; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K81091703","pert_iname":"BRD-K81091703","canonical_smiles":"CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc12","inchi_key":"WSPOMRSOLSGNFJ-UHFFFAOYSA-N","compound_aliases":"chlorprothixene","NameAliasMer":"chlorprothixene","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5; DRD1; DRD3; HRH1; HTR2B","mergeTargets":"CHRM1; CHRM4; CHRM5; DRD1; DRD3; HRH1; HTR2B","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Muscarinic acetylcholine receptors; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A26384407","pert_iname":"chlortalidone","canonical_smiles":"NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12","inchi_key":"JIVPVXMEBJLZRO-UHFFFAOYSA-N","compound_aliases":"chlorthalidone","NameAliasMer":"chlortalidone","MOAclue":"Carbonic anhydrase inhibitor","mergeMOA":"Carbonic anhydrase inhibitor","t_gn_sym":"CA1; CA12; CA14; CA4; CA7; SLC12A1","mergeTargets":"CA1; CA12; CA14; CA4; CA7; SLC12A1","Ntar":6,"isLAD":false,"Target_pathway":"Cation-coupled Chloride cotransporters; Cytokine Signaling in Immune system; Defective SLC12A1 causes Bartter syndrome 1 (BS1); Disease; Disorders of transmembrane transporters; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; O2/CO2 exchange in erythrocytes; Reversible hydration of carbon dioxide; SLC transporter disorders; SLC-mediated transmembrane transport; Signaling by Interleukins; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K27911943","pert_iname":"BRD-K27911943","canonical_smiles":"CCS(=O)(=O)N(C)[C@@H]1[C@@H](O)C(C)(C)Oc2ccc(cc12)C#N","inchi_key":"HVSJHHXUORMCGK-UONOGXRCSA-N","compound_aliases":"chromanol-293B-(-)-[3R,4S]","NameAliasMer":"chromanol-293B-(-)-[3R,4S]","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A11702965","pert_iname":"chromomycin-a3","canonical_smiles":"CO[C@@H]([C@H]1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(OC(C)=O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1OC1CC(OC2CC(OC3CC(C)(O)C(C)C(C)O3)C(O)C(C)O2)C(O)C(C)O1)C(=O)[C@@H](O)[C@@H](C)O","inchi_key":"LNGHEQSPMNWBCU-RUGPHKIXSA-N","compound_aliases":"CHROMOMYCIN-A3","is_touchstone":1,"pubchem_cid":"73707419","NameAliasMer":"chromomycin-a3","MOAclue":"DNA binding agent","mergeMOA":"DNA binding agent","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53263234","pert_iname":"CITCO","canonical_smiles":"Clc1ccc(cc1)-c1nc2sccn2c1C=NOCc1ccc(Cl)c(Cl)c1","inchi_key":"ZQWBOKJVVYNKTL-AUEPDCJTSA-N","compound_aliases":"citco","is_touchstone":1,"pubchem_cid":"9600409","chembl_id":"CHEMBL458603","molregno":515782,"PubChem_ID":9600409,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CITCO","MOAclue":"CAR agonist","mergeMOA":"CAR agonist","t_gn_sym":"NR1I3","mergeTargets":"NR1I3","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Nuclear Receptor transcription pathway; RNA Polymerase II Transcription"}
{"pert_id":"BRD-K49668410","pert_iname":"BRD-K49668410","canonical_smiles":"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC","inchi_key":"AGOYDEPGAOXOCK-KCBOHYOISA-N","compound_aliases":"clarithromycin","NameAliasMer":"clarithromycin","MOAclue":"Bacterial 50S ribosomal subunit inhibitor","mergeMOA":"Bacterial 50S ribosomal subunit inhibitor","t_gn_sym":"ABCB1; CYP3A4; CYP3A5; CYP3A7; KCNH2; SLCO1B1; SLCO1B3","mergeTargets":"ABCB1; CYP3A4; CYP3A5; CYP3A7; KCNH2; SLCO1B1; SLCO1B3","Ntar":7,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Aflatoxin activation and detoxification; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cardiac conduction; Cytochrome P450 - arranged by substrate type; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Disease; Disorders of transmembrane transporters; Heme degradation; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroids; Muscle contraction; Neuronal System; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Potassium Channels; Recycling of bile acids and salts; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K16762525","pert_iname":"BRD-K16762525","canonical_smiles":"CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC","inchi_key":"AGOYDEPGAOXOCK-BVGAJGDJSA-N","compound_aliases":"clarithromycin","NameAliasMer":"clarithromycin","MOAclue":"Bacterial 50S ribosomal subunit inhibitor","mergeMOA":"Bacterial 50S ribosomal subunit inhibitor","t_gn_sym":"ABCB1; CYP3A4; CYP3A5; CYP3A7; KCNH2; SLCO1B1; SLCO1B3","mergeTargets":"ABCB1; CYP3A4; CYP3A5; CYP3A7; KCNH2; SLCO1B1; SLCO1B3","Ntar":7,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Aflatoxin activation and detoxification; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cardiac conduction; Cytochrome P450 - arranged by substrate type; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Disease; Disorders of transmembrane transporters; Heme degradation; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroids; Muscle contraction; Neuronal System; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Potassium Channels; Recycling of bile acids and salts; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K17850764","pert_iname":"BRD-K17850764","canonical_smiles":"O[C@@H](COc1cccc(Cl)c1)C=C[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC=C/CCCC(O)=O","inchi_key":"VJGGHXVGBSZVMZ-QIZQQNKQSA-N","compound_aliases":"cloprostenol-(+/-)","NameAliasMer":"cloprostenol-(+/-)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90864987","pert_iname":"BRD-K90864987","canonical_smiles":"Cl[Co]Cl","inchi_key":"GVPFVAHMJGGAJG-UHFFFAOYSA-L","compound_aliases":"cobalt(II)-chloride","NameAliasMer":"cobalt(II)-chloride","MOAclue":"HSP inducer","mergeMOA":"HSP inducer","t_gn_sym":"HIF1A","mergeTargets":"HIF1A","Ntar":1,"isLAD":false,"Target_pathway":"Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytokine Signaling in Immune system; Deubiquitination; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism of proteins; NOTCH1 Intracellular Domain Regulates Transcription; Neddylation; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PTK6 Expression; PTK6 promotes HIF1A stabilization; Post-translational protein modification; Regulation of gene expression by Hypoxia-inducible Factor; STAT3 nuclear events downstream of ALK signaling; Signal Transduction; Signaling by ALK; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Ub-specific processing proteases"}
{"pert_id":"BRD-K61195623","pert_iname":"BRD-K61195623","canonical_smiles":"COc1ccc(cc1O)C=C/c1cc(OC)c(OC)c(OC)c1","inchi_key":"HVXBOLULGPECHP-WAYWQWQTSA-N","compound_aliases":"combretastatin-A-4","NameAliasMer":"combretastatin-A-4","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73589401","pert_iname":"BRD-K73589401","canonical_smiles":"C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO","inchi_key":"OMFXVFTZEKFJBZ-HJTSIMOOSA-N","compound_aliases":"corticosterone","NameAliasMer":"corticosterone","MOAclue":"mineralocorticoid receptor agonist","mergeMOA":"mineralocorticoid receptor agonist","t_gn_sym":"AKR1D1; CYP11B1; CYP21A2; HSD11B1; HSD11B1L; HSD11B2; NCOA1; NR3C2","mergeTargets":"AKR1D1; CYP11B1; CYP21A2; HSD11B1; HSD11B1L; HSD11B2; NCOA1; NR3C2","Ntar":8,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective CYP11B1 causes AH4; Defective CYP21A2 causes AH3; Developmental Biology; Disease; Diseases of metabolism; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HATs acetylate histones; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Signal Transduction; Signaling by Nuclear Receptors; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K29731656","pert_iname":"BRD-K29731656","canonical_smiles":"C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@H]1CC[C@@H]2C(=O)CO","inchi_key":"OMFXVFTZEKFJBZ-VENMCOFTSA-N","compound_aliases":"corticosterone","NameAliasMer":"corticosterone","MOAclue":"mineralocorticoid receptor agonist","mergeMOA":"mineralocorticoid receptor agonist","t_gn_sym":"AKR1D1; CYP11B1; CYP21A2; HSD11B1; HSD11B1L; HSD11B2; NCOA1; NR3C2","mergeTargets":"AKR1D1; CYP11B1; CYP21A2; HSD11B1; HSD11B1L; HSD11B2; NCOA1; NR3C2","Ntar":8,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective CYP11B1 causes AH4; Defective CYP21A2 causes AH3; Developmental Biology; Disease; Diseases of metabolism; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HATs acetylate histones; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Signal Transduction; Signaling by Nuclear Receptors; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K18190982","pert_iname":"COT-10b","canonical_smiles":"NC(=C)c1cc2c(cnc(N)c2s1)-c1cccc(c1)-c1ccccc1","inchi_key":"SHBWGYKUKOFCKR-UHFFFAOYSA-N","compound_aliases":"COT-10B","is_touchstone":0,"pubchem_cid":"73707373","NameAliasMer":"COT-10b","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40331046","pert_iname":"BRD-K40331046","canonical_smiles":"CC[C@H](CO)Nc1nc(NCc2ccc(cc2)-c2ccccn2)c2ncn(C(C)C)c2n1","inchi_key":"HOCBJBNQIQQQGT-LJQANCHMSA-N","compound_aliases":"CR8-(R)","NameAliasMer":"CR8-(R)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43234716","pert_iname":"CTPB","canonical_smiles":"CCCCCCCCCCCCCCCc1cccc(OCC)c1C(=O)Nc1ccc(Cl)c(c1)C(F)(F)F","inchi_key":"OYBMVMAXKOGYDC-UHFFFAOYSA-N","compound_aliases":"ctpb","is_touchstone":0,"pubchem_cid":"10311918","chembl_id":"CHEMBL3774466","molregno":2073231,"PubChem_ID":10311918,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CTPB","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A49680073","pert_iname":"BRD-A49680073","canonical_smiles":"CC(C)(O)/C=C/C(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(CC(=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C","inchi_key":"NZZOMHODWAPPJH-YPXOEWKESA-N","compound_aliases":"cucurbitacin-i","NameAliasMer":"cucurbitacin-i","MOAclue":"JAK inhibitor; Lipocortin synthesis stimulant; STAT inhibitor","mergeMOA":"JAK inhibitor; Lipocortin synthesis stimulant; STAT inhibitor","t_gn_sym":"JAK2; STAT3","mergeTargets":"JAK2; STAT3","Ntar":2,"isLAD":false,"Target_pathway":"Apoptosis; Association of TriC/CCT with target proteins during biosynthesis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; FGFR1 mutant receptor activation; Factors involved in megakaryocyte development and platelet production; G1 Phase; Growth hormone receptor signaling; Hemostasis; IL-6-type cytokine receptor ligand interactions; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-37 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; Intrinsic Pathway for Apoptosis; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MET activates STAT3; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Nuclear events stimulated by ALK signaling in cancer; Oncogenic MAPK signaling; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTK6 Activates STAT3; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Programmed Cell Death; Prolactin receptor signaling; Protein folding; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RMTs methylate histone arginines; Regulation of IFNG signaling; SARS-CoV Infections; STAT3 nuclear events downstream of ALK signaling; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by cytosolic FGFR1 fusion mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to STAT3; Transcriptional regulation of granulopoiesis; Transcriptional regulation of pluripotent stem cells"}
{"pert_id":"BRD-A28105619","pert_iname":"BRD-A28105619","canonical_smiles":"CC(C)(O)C=CC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(CC(=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C","inchi_key":"NZZOMHODWAPPJH-YOLQPZLMSA-N","compound_aliases":"cucurbitacin-i","NameAliasMer":"cucurbitacin-i","MOAclue":"JAK inhibitor; Lipocortin synthesis stimulant; STAT inhibitor","mergeMOA":"JAK inhibitor; Lipocortin synthesis stimulant; STAT inhibitor","t_gn_sym":"JAK2; STAT3","mergeTargets":"JAK2; STAT3","Ntar":2,"isLAD":false,"Target_pathway":"Apoptosis; Association of TriC/CCT with target proteins during biosynthesis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; FGFR1 mutant receptor activation; Factors involved in megakaryocyte development and platelet production; G1 Phase; Growth hormone receptor signaling; Hemostasis; IL-6-type cytokine receptor ligand interactions; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-37 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; Intrinsic Pathway for Apoptosis; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MET activates STAT3; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Nuclear events stimulated by ALK signaling in cancer; Oncogenic MAPK signaling; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTK6 Activates STAT3; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Programmed Cell Death; Prolactin receptor signaling; Protein folding; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RMTs methylate histone arginines; Regulation of IFNG signaling; SARS-CoV Infections; STAT3 nuclear events downstream of ALK signaling; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by cytosolic FGFR1 fusion mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to STAT3; Transcriptional regulation of granulopoiesis; Transcriptional regulation of pluripotent stem cells"}
{"pert_id":"BRD-K00088062","pert_iname":"cyanoquinoline-11","canonical_smiles":"Fc1ccc(Nc2c(cnc3c(Cl)cc(NCc4cnc[nH]4)cc23)C#N)cc1Cl","inchi_key":"ONXROKMQGCSOMG-UHFFFAOYSA-N","compound_aliases":"CYANOQUINOLINE-11","NameAliasMer":"cyanoquinoline-11","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95992530","pert_iname":"BRD-K95992530","canonical_smiles":"CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O","inchi_key":"YYQUWEHEBOMRPH-UGNRZPKXSA-N","compound_aliases":"cyclo-[Arg-Gly-Asp-D-Phe-Val]","NameAliasMer":"cyclo-[Arg-Gly-Asp-D-Phe-Val]","t_gn_sym":"ITGAV; ITGB3","mergeTargets":"ITGAV; ITGB3","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen processing-Cross presentation; Axon guidance; Cell surface interactions at the vascular wall; Class I MHC mediated antigen processing & presentation; Cross-presentation of particulate exogenous antigens (phagosomes); Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ECM proteoglycans; Elastic fibre formation; Extracellular matrix organization; GRB2:SOS provides linkage to MAPK signaling for Integrins; Hemostasis; Immune System; Innate Immune System; Integrin cell surface interactions; Integrin signaling; L1CAM interactions; Laminin interactions; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Molecules associated with elastic fibres; Nervous system development; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Oncogenic MAPK signaling; PECAM1 interactions; Paradoxical activation of RAF signaling by kinase inactive BRAF; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; RAF/MAP kinase cascade; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Syndecan interactions; VEGFA-VEGFR2 Pathway; p130Cas linkage to MAPK signaling for integrins"}
{"pert_id":"BRD-K87226815","pert_iname":"BRD-K87226815","canonical_smiles":"N[C@@H]1CONC1=O","inchi_key":"DYDCUQKUCUHJBH-UWTATZPHSA-N","compound_aliases":"cycloserine-(d)","NameAliasMer":"cycloserine-(d)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59573506","pert_iname":"BRD-K59573506","canonical_smiles":"CC(=O)O[C@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@H]5[C@]4(C)[C@@H]3CC[C@]12C)C(C)=O","inchi_key":"UWFYSQMTEOIJJG-KTIWLQMPSA-N","compound_aliases":"cyproterone-acetate","NameAliasMer":"cyproterone-acetate","Ntar":0,"isLAD":true}
{"pert_id":"BRD-A95207036","pert_iname":"BRD-A95207036","canonical_smiles":"CC(=O)O[C@@]1(CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)C3CC[C@]12C)C(C)=O","inchi_key":"UWFYSQMTEOIJJG-WMANOXGZSA-N","compound_aliases":"cyproterone-acetate","NameAliasMer":"cyproterone-acetate","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K47000838","pert_iname":"BRD-K47000838","canonical_smiles":"C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]22OC(=O)C=C/[C@H](O)CCC[C@@H](C)CC=C[C@H]2[C@H](O)C1=C","inchi_key":"GBOGMAARMMDZGR-FFXRSMCQSA-N","compound_aliases":"cytochalasin-b","NameAliasMer":"cytochalasin-b","MOAclue":"Microtubule inhibitor","mergeMOA":"Microtubule inhibitor","t_gn_sym":"ACTB","mergeTargets":"ACTB","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; B-WICH complex positively regulates rRNA expression; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; DNA Damage Recognition in GG-NER; DNA Repair; Deubiquitination; Developmental Biology; Disease; EPH-Ephrin signaling; EPHB-mediated forward signaling; Epigenetic regulation of gene expression; FCGR3A-mediated phagocytosis; Fcgamma receptor (FCGR) dependent phagocytosis; Folding of actin by CCT/TriC; Gene expression (Transcription); Global Genome Nucleotide Excision Repair (GG-NER); HATs acetylate histones; Immune System; Infectious disease; Innate Immune System; Insulin-like Growth Factor-2 mRNA Binding Proteins (IGF2BPs/IMPs/VICKZs) bind RNA; Leishmania infection; Leishmania phagocytosis; Metabolism of RNA; Metabolism of proteins; Nervous system development; Nucleotide Excision Repair; Parasite infection; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate WASPs and WAVEs; RHOF GTPase cycle; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; UCH proteinases"}
{"pert_id":"BRD-K26664453","pert_iname":"BRD-K26664453","canonical_smiles":"C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]22OC(=O)C=C[C@H](O)CCC[C@@H](C)CC=C[C@H]2[C@H](O)C1=C","inchi_key":"GBOGMAARMMDZGR-JNQYJPGFSA-N","compound_aliases":"cytochalasin-b","NameAliasMer":"cytochalasin-b","MOAclue":"Microtubule inhibitor","mergeMOA":"Microtubule inhibitor","t_gn_sym":"ACTB","mergeTargets":"ACTB","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; B-WICH complex positively regulates rRNA expression; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; DNA Damage Recognition in GG-NER; DNA Repair; Deubiquitination; Developmental Biology; Disease; EPH-Ephrin signaling; EPHB-mediated forward signaling; Epigenetic regulation of gene expression; FCGR3A-mediated phagocytosis; Fcgamma receptor (FCGR) dependent phagocytosis; Folding of actin by CCT/TriC; Gene expression (Transcription); Global Genome Nucleotide Excision Repair (GG-NER); HATs acetylate histones; Immune System; Infectious disease; Innate Immune System; Insulin-like Growth Factor-2 mRNA Binding Proteins (IGF2BPs/IMPs/VICKZs) bind RNA; Leishmania infection; Leishmania phagocytosis; Metabolism of RNA; Metabolism of proteins; Nervous system development; Nucleotide Excision Repair; Parasite infection; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate WASPs and WAVEs; RHOF GTPase cycle; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; UCH proteinases"}
{"pert_id":"BRD-A77118605","pert_iname":"D-609","canonical_smiles":"SC(=S)OC1CC2CC1C1CCCC21","inchi_key":"PWLXJBSAUKKGCM-UHFFFAOYSA-N","compound_aliases":"BML-ST330","is_touchstone":1,"pubchem_cid":"45479729","NameAliasMer":"D-609","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K53888148","pert_iname":"DASB","canonical_smiles":"CN(C)Cc1ccccc1Sc1ccc(cc1N)[N+]#[C-]","inchi_key":"ISSGCGBRAJLRIY-UHFFFAOYSA-N","compound_aliases":"dasb","is_touchstone":0,"pubchem_cid":"73707560","NameAliasMer":"DASB","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90976994","pert_iname":"BRD-K90976994","canonical_smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O","inchi_key":"OHXPGWPVLFPUSM-KLRNGDHRSA-N","compound_aliases":"dehydrocholic-acid","NameAliasMer":"dehydrocholic-acid","MOAclue":"choleretic agent; Bile acid","mergeMOA":"choleretic agent; Bile acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09129322","pert_iname":"BRD-K09129322","canonical_smiles":"C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O","inchi_key":"OHXPGWPVLFPUSM-UPELEZSGSA-N","compound_aliases":"dehydrocholic-acid","NameAliasMer":"dehydrocholic-acid","MOAclue":"choleretic agent; Bile acid","mergeMOA":"choleretic agent; Bile acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12567312","pert_iname":"BRD-K12567312","canonical_smiles":"CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CCC4=O)[C@@H]3CC=C2C1","inchi_key":"NCMZQTLCXHGLOK-WDPSMDGFSA-N","compound_aliases":"dehydroisoandosterone","NameAliasMer":"dehydroisoandosterone","MOAclue":"GABA receptor modulator","mergeMOA":"GABA receptor modulator","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96527333","pert_iname":"BRD-K96527333","canonical_smiles":"CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1","inchi_key":"NCMZQTLCXHGLOK-ZKHIMWLXSA-N","compound_aliases":"dehydroisoandosterone","NameAliasMer":"dehydroisoandosterone","MOAclue":"GABA receptor modulator","mergeMOA":"GABA receptor modulator","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41170226","pert_iname":"BRD-K41170226","canonical_smiles":"C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","inchi_key":"KXGVEGMKQFWNSR-LLQZFEROSA-N","compound_aliases":"deoxycholic-acid","NameAliasMer":"deoxycholic-acid","MOAclue":"G protein-coupled receptor agonist; Biliverdin reductase A activator; Unidentified pharmacological activity","mergeMOA":"G protein-coupled receptor agonist; Biliverdin reductase A activator; Unidentified pharmacological activity","t_gn_sym":"EFTUD1; FPR1; GPBAR1","mergeTargets":"EFTUD1; FPR1; GPBAR1","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Innate Immune System; Interleukin-10 signaling; Leishmania infection; Leishmania parasite growth and survival; Neutrophil degranulation; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-A08027849","pert_iname":"BRD-A08027849","canonical_smiles":"CC(CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","inchi_key":"KXGVEGMKQFWNSR-DVASNTQSSA-N","compound_aliases":"deoxycholic-acid","NameAliasMer":"deoxycholic-acid","MOAclue":"G protein-coupled receptor agonist; Biliverdin reductase A activator; Unidentified pharmacological activity","mergeMOA":"G protein-coupled receptor agonist; Biliverdin reductase A activator; Unidentified pharmacological activity","t_gn_sym":"EFTUD1; FPR1; GPBAR1","mergeTargets":"EFTUD1; FPR1; GPBAR1","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Innate Immune System; Interleukin-10 signaling; Leishmania infection; Leishmania parasite growth and survival; Neutrophil degranulation; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-K63835783","pert_iname":"desmethyl-DASB","canonical_smiles":"CNCc1ccccc1Sc1ccc(cc1N)[N+]#[C-]","inchi_key":"DJNFICKJZRKHKZ-UHFFFAOYSA-N","compound_aliases":"desmethyl-dasb","is_touchstone":0,"pubchem_cid":"73707561","NameAliasMer":"desmethyl-DASB","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30697463","pert_iname":"BRD-K30697463","canonical_smiles":"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO","inchi_key":"VWVSBHGCDBMOOT-IIEHVVJPSA-N","compound_aliases":"desoximetasone","NameAliasMer":"desoximetasone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; PLA2G1B","mergeTargets":"NR3C1; PLA2G1B","Ntar":2,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of PA; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A49447682","pert_iname":"BRD-A49447682","canonical_smiles":"C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO","inchi_key":"VWVSBHGCDBMOOT-ZIKVJHDZSA-N","compound_aliases":"desoximetasone","NameAliasMer":"desoximetasone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; PLA2G1B","mergeTargets":"NR3C1; PLA2G1B","Ntar":2,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of PA; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K07265709","pert_iname":"razoxane","canonical_smiles":"C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1","inchi_key":"BMKDZUISNHGIBY-ZETCQYMHSA-N","compound_aliases":"dexrazoxane","NameAliasMer":"razoxane","MOAclue":"Chelating agent; Topoisomerase inhibitor","mergeMOA":"Chelating agent; Topoisomerase inhibitor","t_gn_sym":"TOP2A; TOP2B","mergeTargets":"TOP2A; TOP2B","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K24053527","pert_iname":"BRD-K24053527","canonical_smiles":"COc1ccc2C[C@H]3[C@@H]4CCCC[C@@]4(CCN3C)c2c1","inchi_key":"MKXZASYAUGDDCJ-SZMVWBNQSA-N","compound_aliases":"dextromethorphan","NameAliasMer":"dextromethorphan","MOAclue":"Glutamate receptor antagonist; Sigma receptor agonist","mergeMOA":"Glutamate receptor antagonist; Sigma receptor agonist","t_gn_sym":"CHRNA2; CHRNA3; CHRNA4; CHRNA7; CHRNB2; CHRNB4; CYBA; CYBB; CYP3A5; GRIN1; GRIN3A; NCF1; NCF2; NCF4; OPRD1; OPRK1; OPRM1; PGRMC1; RAC1; RAC2; SIGMAR1; SLC6A2; SLC6A4","mergeTargets":"CHRNA2; CHRNA3; CHRNA4; CHRNA7; CHRNB2; CHRNB4; CYBA; CYBB; CYP3A5; GRIN1; GRIN3A; NCF1; NCF2; NCF4; OPRD1; OPRK1; OPRM1; PGRMC1; RAC1; RAC2; SIGMAR1; SLC6A2; SLC6A4","Ntar":23,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Activation of RAC1; Activation of RAC1 downstream of NMDARs; Adaptive Immune System; Aflatoxin activation and detoxification; Antigen processing-Cross presentation; Assembly and cell surface presentation of NMDA receptors; Axon guidance; Beta-catenin independent WNT signaling; Biological oxidations; CD28 co-stimulation; CD28 dependent Vav1 pathway; CDC42 GTPase cycle; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cell death signalling via NRAGE, NRIF and NADE; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cross-presentation of particulate exogenous antigens (phagosomes); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DSCAM interactions; Death Receptor Signalling; Defective SLC6A2 causes orthostatic intolerance (OI); Detoxification of Reactive Oxygen Species; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHB-mediated forward signaling; Ephrin signaling; FCERI mediated MAPK activation; FCGR3A-mediated phagocytosis; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Hemostasis; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Host Interactions of HIV factors; Immune System; Inactivation of CDC42 and RAC1; Infectious disease; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Killing mechanisms; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK6/MAPK4 signaling; MECP2 regulates neuronal receptors and channels; MET activates RAP1 and RAC1; MET promotes cell motility; Membrane Trafficking; Metabolism; NRAGE signals death through JNK; NTRK2 activates RAC1; Na+/Cl- dependent neurotransmitter transporters; Nef and signal transduction; Negative regulation of NMDA receptor-mediated neuronal transmission; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neurexins and neuroligins; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Opioid Signalling; PCP/CE pathway; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Parasite infection; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Postsynaptic nicotinic acetylcholine receptors; Potential therapeutics for SARS; Presynaptic nicotinic acetylcholine receptors; Protein-protein interactions at synapses; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RHO GTPases activate CIT; RHO GTPases activate IQGAPs; RHO GTPases activate KTN1; RHO GTPases activate PAKs; RHO GTPases activate PKNs; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Ras activation upon Ca2+ influx through NMDA receptor; Regulation of actin dynamics for phagocytic cup formation; SARS-CoV Infections; SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion; SLC transporter disorders; SLC-mediated transmembrane transport; Sema3A PAK dependent Axon repulsion; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Serotonin clearance from the synaptic cleft; Signal Transduction; Signal transduction by L1; Signaling by GPCR; Signaling by Interleukins; Signaling by MET; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Synaptic adhesion-like molecules; The role of Nef in HIV-1 replication and disease pathogenesis; Transcriptional Regulation by MECP2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; WNT5:FZD7-mediated leishmania damping; Xenobiotics; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K33211335","pert_iname":"BRD-K33211335","canonical_smiles":"COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1","inchi_key":"MKXZASYAUGDDCJ-NJAFHUGGSA-N","compound_aliases":"dextromethorphan","NameAliasMer":"dextromethorphan","MOAclue":"Glutamate receptor antagonist; Sigma receptor agonist","mergeMOA":"Glutamate receptor antagonist; Sigma receptor agonist","t_gn_sym":"CHRNA2; CHRNA3; CHRNA4; CHRNA7; CHRNB2; CHRNB4; CYBA; CYBB; CYP3A5; GRIN1; GRIN3A; NCF1; NCF2; NCF4; OPRD1; OPRK1; OPRM1; PGRMC1; RAC1; RAC2; SIGMAR1; SLC6A2; SLC6A4","mergeTargets":"CHRNA2; CHRNA3; CHRNA4; CHRNA7; CHRNB2; CHRNB4; CYBA; CYBB; CYP3A5; GRIN1; GRIN3A; NCF1; NCF2; NCF4; OPRD1; OPRK1; OPRM1; PGRMC1; RAC1; RAC2; SIGMAR1; SLC6A2; SLC6A4","Ntar":23,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Activation of RAC1; Activation of RAC1 downstream of NMDARs; Adaptive Immune System; Aflatoxin activation and detoxification; Antigen processing-Cross presentation; Assembly and cell surface presentation of NMDA receptors; Axon guidance; Beta-catenin independent WNT signaling; Biological oxidations; CD28 co-stimulation; CD28 dependent Vav1 pathway; CDC42 GTPase cycle; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cell death signalling via NRAGE, NRIF and NADE; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cross-presentation of particulate exogenous antigens (phagosomes); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DSCAM interactions; Death Receptor Signalling; Defective SLC6A2 causes orthostatic intolerance (OI); Detoxification of Reactive Oxygen Species; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHB-mediated forward signaling; Ephrin signaling; FCERI mediated MAPK activation; FCGR3A-mediated phagocytosis; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Hemostasis; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Host Interactions of HIV factors; Immune System; Inactivation of CDC42 and RAC1; Infectious disease; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Killing mechanisms; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK6/MAPK4 signaling; MECP2 regulates neuronal receptors and channels; MET activates RAP1 and RAC1; MET promotes cell motility; Membrane Trafficking; Metabolism; NRAGE signals death through JNK; NTRK2 activates RAC1; Na+/Cl- dependent neurotransmitter transporters; Nef and signal transduction; Negative regulation of NMDA receptor-mediated neuronal transmission; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neurexins and neuroligins; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Opioid Signalling; PCP/CE pathway; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Parasite infection; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Postsynaptic nicotinic acetylcholine receptors; Potential therapeutics for SARS; Presynaptic nicotinic acetylcholine receptors; Protein-protein interactions at synapses; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RHO GTPases activate CIT; RHO GTPases activate IQGAPs; RHO GTPases activate KTN1; RHO GTPases activate PAKs; RHO GTPases activate PKNs; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Ras activation upon Ca2+ influx through NMDA receptor; Regulation of actin dynamics for phagocytic cup formation; SARS-CoV Infections; SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion; SLC transporter disorders; SLC-mediated transmembrane transport; Sema3A PAK dependent Axon repulsion; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Serotonin clearance from the synaptic cleft; Signal Transduction; Signal transduction by L1; Signaling by GPCR; Signaling by Interleukins; Signaling by MET; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Synaptic adhesion-like molecules; The role of Nef in HIV-1 replication and disease pathogenesis; Transcriptional Regulation by MECP2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; WNT5:FZD7-mediated leishmania damping; Xenobiotics; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K82002057","pert_iname":"DFB","canonical_smiles":"Fc1cccc(c1)C=NN=Cc1cccc(F)c1","inchi_key":"YYMCVDNIIFNDJK-BEQMOXJMSA-N","compound_aliases":"dfb","NameAliasMer":"DFB","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A27143604","pert_iname":"dpn","canonical_smiles":"Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1","inchi_key":"GHZHWDWADLAOIQ-UHFFFAOYSA-N","compound_aliases":"diarylpropionitrile","NameAliasMer":"dpn","t_gn_sym":"ESR2","mergeTargets":"ESR2","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RNA Polymerase II Transcription; Signal Transduction; Signaling by Nuclear Receptors"}
{"pert_id":"BRD-A95074085","pert_iname":"BRD-A95074085","canonical_smiles":"CCCC(=O)Nc1ncnc2n(cnc12)[C@H]1O[C@H]2COP(O)(=O)O[C@@H]2[C@@H]1OC(=O)CCC","inchi_key":"CJGYSWNGNKCJSB-KYWZPLQMSA-N","compound_aliases":"dibutyryl-cAMP-Na","NameAliasMer":"dibutyryl-cAMP-Na","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45330754","pert_iname":"BRD-K45330754","canonical_smiles":"CCC(c1ccc(O)cc1)=C(CC)c1ccc(O)cc1","inchi_key":"RGLYKWWBQGJZGM-ISLYRVAYSA-N","compound_aliases":"diethylstilbestrol","NameAliasMer":"diethylstilbestrol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"AR; ESR1; ESR2; ESRRA; ESRRB; ESRRG; NCOA2; NR1I2; SHBG","mergeTargets":"AR; ESR1; ESR2; ESRRA; ESRRB; ESRRG; NCOA2; NR1I2; SHBG","Ntar":9,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; HATs acetylate histones; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme signaling; Intracellular signaling by second messengers; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RORA activates gene expression; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recycling of bile acids and salts; Regulation of RUNX2 expression and activity; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Ub-specific processing proteases"}
{"pert_id":"BRD-K17084514","pert_iname":"BRD-K17084514","canonical_smiles":"CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1","inchi_key":"RGLYKWWBQGJZGM-UHFFFAOYSA-N","compound_aliases":"diethylstilbestrol","NameAliasMer":"diethylstilbestrol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"AR; ESR1; ESR2; ESRRA; ESRRB; ESRRG; NCOA2; NR1I2; SHBG","mergeTargets":"AR; ESR1; ESR2; ESRRA; ESRRB; ESRRG; NCOA2; NR1I2; SHBG","Ntar":9,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; HATs acetylate histones; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme signaling; Intracellular signaling by second messengers; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RORA activates gene expression; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recycling of bile acids and salts; Regulation of RUNX2 expression and activity; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Ub-specific processing proteases"}
{"pert_id":"BRD-K20152659","pert_iname":"BRD-K20152659","canonical_smiles":"CCCCCC=C/CC=C/CC=C/CCCCCCC(O)=O","inchi_key":"HOBAELRKJCKHQD-QNEBEIHSSA-N","compound_aliases":"dihomo-gamma-linolenic-acid","NameAliasMer":"dihomo-gamma-linolenic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A47144777","pert_iname":"BRD-A47144777","canonical_smiles":"CC1(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)C=C43)c5ccoc5)[C@@]2(C)CCC1=O","inchi_key":"BQDRKSSNLHIYIM-DFIIIIPRSA-N","compound_aliases":"dihydro-7-desacetyldeoxygedunin","NameAliasMer":"dihydro-7-desacetyldeoxygedunin","MOAclue":"HSP inhibitor","mergeMOA":"HSP inhibitor","t_gn_sym":"HSP90AA1","mergeTargets":"HSP90AA1","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Aggrephagy; Anchoring of the basal body to the plasma membrane; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Potential therapeutics for SARS; Programmed Cell Death; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SARS-CoV Infections; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The role of GTSE1 in G2/M progression after G2 checkpoint; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-K97440753","pert_iname":"BRD-K97440753","canonical_smiles":"CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O","inchi_key":"DEQITUUQPICUMR-HJPBWRTMSA-N","compound_aliases":"dihydroergocristine","NameAliasMer":"dihydroergocristine","MOAclue":"Adrenergic receptor antagonist; Prolactin inhibitor","mergeMOA":"Adrenergic receptor antagonist; Prolactin inhibitor","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; DRD1; DRD3; DRD4; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; HTR5A; HTR6; HTR7","mergeTargets":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; DRD1; DRD3; DRD4; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; HTR5A; HTR6; HTR7","Ntar":25,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transmission across Chemical Synapses; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A65076780","pert_iname":"BRD-A65076780","canonical_smiles":"CC(C)[C@@]1(NC(=O)[C@@H]2CC3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O","inchi_key":"DEQITUUQPICUMR-DLVWBKJWSA-N","compound_aliases":"dihydroergocristine","NameAliasMer":"dihydroergocristine","MOAclue":"Adrenergic receptor antagonist; Prolactin inhibitor","mergeMOA":"Adrenergic receptor antagonist; Prolactin inhibitor","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; DRD1; DRD3; DRD4; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; HTR5A; HTR6; HTR7","mergeTargets":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; DRD1; DRD3; DRD4; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; HTR5A; HTR6; HTR7","Ntar":25,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transmission across Chemical Synapses; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A44701612","pert_iname":"BRD-A44701612","canonical_smiles":"CC(C)C1(NC(=O)C2CC3C(Cc4c[nH]c5cccc3c45)N(C)C2)OC6(O)C7CCCN7C(=O)C(Cc8ccccc8)N6C1=O","inchi_key":"DEQITUUQPICUMR-UHFFFAOYSA-N","compound_aliases":"dihydroergocristine","NameAliasMer":"dihydroergocristine","MOAclue":"Adrenergic receptor antagonist; Prolactin inhibitor","mergeMOA":"Adrenergic receptor antagonist; Prolactin inhibitor","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; DRD1; DRD3; DRD4; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; HTR5A; HTR6; HTR7","mergeTargets":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; DRD1; DRD3; DRD4; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; HTR5A; HTR6; HTR7","Ntar":25,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transmission across Chemical Synapses; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K72166146","pert_iname":"BRD-K72166146","canonical_smiles":"CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O","inchi_key":"LUZRJRNZXALNLM-JGRZULCMSA-N","compound_aliases":"dihydroergotamine","NameAliasMer":"dihydroergotamine","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR7","mergeTargets":"HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR7","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-M19787235","pert_iname":"BRD-M19787235","canonical_smiles":"CN1C[C@@H](CC2[C@@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CN1C[C@@H](C[C@H]2[C@@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O","inchi_key":"VZRYIVGWIWBKGL-ZLCNHMSUSA-N","compound_aliases":"dihydroergotamine","NameAliasMer":"dihydroergotamine","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR7","mergeTargets":"HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR7","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-A54845972","pert_iname":"BRD-A54845972","canonical_smiles":"CN1CC(CC2C1Cc3c[nH]c4cccc2c34)C(=O)NC5(C)OC6(O)C7CCCN7C(=O)C(Cc8ccccc8)N6C5=O","inchi_key":"LUZRJRNZXALNLM-UHFFFAOYSA-N","compound_aliases":"dihydroergotamine","NameAliasMer":"dihydroergotamine","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR7","mergeTargets":"HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR7","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-M15413738","pert_iname":"BRD-M15413738","canonical_smiles":"CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO.CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO","inchi_key":"DLNWBHHJUACHNB-SNGKZNBCSA-N","compound_aliases":"dihydrostreptomycin","NameAliasMer":"dihydrostreptomycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32645441","pert_iname":"dipropyl-5ct","canonical_smiles":"CCCN(CCC)CCc1c[nH]c2ccc(cc12)C(=O)N","inchi_key":"DPXOFRGRKPFZOD-UHFFFAOYSA-N","compound_aliases":"DIPROPYL-5CT","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"dipropyl-5ct","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1B; HTR1D; HTR1F; HTR7","mergeTargets":"HTR1B; HTR1D; HTR1F; HTR7","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-K40654626","pert_iname":"BRD-K40654626","canonical_smiles":"CCN(CC)C(S)=S","inchi_key":"LMBWSYZSUOEYSN-UHFFFAOYSA-N","compound_aliases":"ditiocarb-sodium-trihydrate","NameAliasMer":"ditiocarb-sodium-trihydrate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58930050","pert_iname":"BRD-K58930050","canonical_smiles":"C[C@]12N[C@H](Cc3ccccc13)c1ccccc21","inchi_key":"LBOJYSIDWZQNJS-CVEARBPZSA-N","compound_aliases":"dizocilpine-(+)","NameAliasMer":"dizocilpine-(+)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66090100","pert_iname":"DMBA","canonical_smiles":"Cc1c2ccccc2c(C)c3c1ccc4ccccc43","inchi_key":"ARSRBNBHOADGJU-UHFFFAOYSA-N","compound_aliases":"dmba","is_touchstone":0,"pubchem_cid":"6001","chembl_id":"CHEMBL329673","molregno":154496,"PubChem_ID":6001,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DMBA","t_gn_sym":"CYP2B6","mergeTargets":"CYP2B6","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acids; Metabolism; Phase I - Functionalization of compounds; Xenobiotics"}
{"pert_id":"BRD-K03564313","pert_iname":"DMNB","canonical_smiles":"COc1cc(C=O)c(cc1OC)[N+]([O-])=O","inchi_key":"YWSPWKXREVSQCA-UHFFFAOYSA-N","compound_aliases":"dmnb","NameAliasMer":"DMNB","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78567475","pert_iname":"dolastatin-10","canonical_smiles":"CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C","inchi_key":"OFDNQWIFNXBECV-VFSYNPLYSA-N","compound_aliases":"DOLASTATIN-10","NameAliasMer":"dolastatin-10","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80315159","pert_iname":"DPPE","canonical_smiles":"CCN(CC)CCOc1ccc(Cc2ccccc2)cc1","inchi_key":"NFIXBCVWIPOYCD-UHFFFAOYSA-N","compound_aliases":"dppe","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"DPPE","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"ABCB1; HRH1","mergeTargets":"ABCB1; HRH1","Ntar":2,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Metabolism; Signal Transduction; Signaling by GPCR; Transport of small molecules"}
{"pert_id":"BRD-A38706605","pert_iname":"BRD-A38706605","canonical_smiles":"CCC(=O)OC1CCC2C3CCC4CC(=O)C(C)CC4(C)C3CCC12C","inchi_key":"NOTIQUSPUUHHEH-UHFFFAOYSA-N","compound_aliases":"dromostanolone-propionate","NameAliasMer":"dromostanolone-propionate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A42264566","pert_iname":"EHPG-piperazine","canonical_smiles":"CCOc1cc(ccc1O)C(O)CO","inchi_key":"PFAULTZUGAWNOG-UHFFFAOYSA-N","compound_aliases":"ehpg-piperazine","is_touchstone":0,"pubchem_cid":"194138","NameAliasMer":"EHPG-piperazine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U08759356","pert_iname":"BRD-U08759356","canonical_smiles":"restricted","inchi_key":"restricted","compound_aliases":"EI-346-erlotinib-analog","NameAliasMer":"EI-346-erlotinib-analog","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K88759641","pert_iname":"EMD-84","canonical_smiles":"CCCCc1nc2ccn(CC(=O)N(C)C)c(=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1","inchi_key":"CQVJTTOZTTVVBK-UHFFFAOYSA-N","compound_aliases":"EMD-66684","NameAliasMer":"EMD-84","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A54236247","pert_iname":"racephedrine","canonical_smiles":"CNC(C)C(O)c1ccccc1","inchi_key":"KWGRBVOPPLSCSI-UHFFFAOYSA-N","compound_aliases":"ephedrine-(racemic)","NameAliasMer":"racephedrine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80115247","pert_iname":"BRD-K80115247","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@H]1CCC2=O","inchi_key":"QGXBDMJGAMFCBF-GTTLQXADSA-N","compound_aliases":"epiandrosterone","NameAliasMer":"epiandrosterone","t_gn_sym":"AKR1D1; SULT2A1","mergeTargets":"AKR1D1; SULT2A1","Ntar":2,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Biological oxidations; Cytosolic sulfonation of small molecules; Metabolism; Metabolism of lipids; Metabolism of steroids; PPARA activates gene expression; Phase II - Conjugation of compounds; Regulation of lipid metabolism by PPARalpha; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}
{"pert_id":"BRD-K50660797","pert_iname":"epicatechin","canonical_smiles":"Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1","inchi_key":"LSHVYAFMTMFKBA-TZIWHRDSSA-N","compound_aliases":"epicatechin-gallate-(-)","NameAliasMer":"epicatechin","MOAclue":"Bacterial DNA gyrase inhibitor; Cyclooxygenase inhibitor; DNA polymerase inhibitor","mergeMOA":"Bacterial DNA gyrase inhibitor; Cyclooxygenase inhibitor; DNA polymerase inhibitor","t_gn_sym":"APP; BACE1; FASN; SLC5A1","mergeTargets":"APP; BACE1; FASN; SLC5A1","Ntar":4,"isLAD":true,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Advanced glycosylation endproduct receptor signaling; Amyloid fiber formation; Cellular hexose transport; ChREBP activates metabolic gene expression; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM); Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Digestion and absorption; Disease; Diseases of programmed cell death; Disorders of transmembrane transporters; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Immune System; Inflammasomes; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 signaling; Intestinal absorption; Intestinal hexose absorption; Lysosome Vesicle Biogenesis; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 and NR1H3-mediated signaling; Neurodegenerative Diseases; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Peptide ligand-binding receptors; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Protein localization; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of cholesterol biosynthesis by SREBP (SREBF); Response to elevated platelet cytosolic Ca2+; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transport of small molecules; Vesicle-mediated transport; Vitamin B5 (pantothenate) metabolism; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K19216856","pert_iname":"BRD-K19216856","canonical_smiles":"Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c4cc(O)c(O)c(O)c4","inchi_key":"WMBWREPUVVBILR-NQIIRXRSSA-N","compound_aliases":"epigallocatechin","NameAliasMer":"epigallocatechin","MOAclue":"Nitric oxide synthase inhibitor; Bacterial DNA gyrase inhibitor","mergeMOA":"Nitric oxide synthase inhibitor; Bacterial DNA gyrase inhibitor","t_gn_sym":"APP; BACE1; CYP19A1; DYRK1A; ELANE; ENOX2; EP300; FASN; IDO1; KAT2B; KDR; MMP14; MMP2; PPARA; PREP; SLC5A1","mergeTargets":"APP; BACE1; CYP19A1; DYRK1A; ELANE; ENOX2; EP300; FASN; IDO1; KAT2B; KDR; MMP14; MMP2; PPARA; PREP; SLC5A1","Ntar":16,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of Matrix Metalloproteinases; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Activation of the TFAP2 (AP-2) family of transcription factors; Advanced glycosylation endproduct receptor signaling; Amyloid fiber formation; Antimicrobial peptides; Attenuation phase; Axon guidance; B-WICH complex positively regulates rRNA expression; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Cellular hexose transport; Cellular response to chemical stress; Cellular response to heat stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; ChREBP activates metabolic gene expression; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Collagen degradation; Complement cascade; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Repair; Defective CYP19A1 causes AEXS; Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM); Degradation of the extracellular matrix; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Digestion and absorption; Disease; Diseases of metabolism; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Dual incision in TC-NER; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ESR-mediated signaling; Endogenous sterols; Epigenetic regulation of gene expression; Estrogen biosynthesis; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Extracellular matrix organization; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Formation of TC-NER Pre-Incision Complex; Formation of the beta-catenin:TCF transactivating complex; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; G0 and Early G1; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene expression (Transcription); Generic Transcription Pathway; HATs acetylate histones; HSF1-dependent transactivation; Heme signaling; Hemostasis; Immune System; Inflammasomes; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Integration of energy metabolism; Integrin cell surface interactions; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-4 and Interleukin-13 signaling; Intestinal absorption; Intestinal hexose absorption; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Lysosome Vesicle Biogenesis; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metalloprotease DUBs; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-stimulated transcription; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH2 intracellular domain regulates transcription; NOTCH3 Intracellular Domain Regulates Transcription; NOTCH4 Intracellular Domain Regulates Transcription; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nervous system development; Neurodegenerative Diseases; Neurophilin interactions with VEGF and VEGFR; Neutrophil degranulation; Notch-HLH transcription pathway; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nucleotide Excision Repair; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; PI5P Regulates TP53 Acetylation; PPARA activates gene expression; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Physiological factors; Platelet activation, signaling and aggregation; Platelet degranulation; Polo-like kinase mediated events; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Post-translational protein phosphorylation; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Programmed Cell Death; Protein localization; Pyroptosis; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RORA activates gene expression; RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX3 regulates NOTCH signaling; RUNX3 regulates p14-ARF; Regulated Necrosis; Regulation of Complement cascade; Regulation of FOXO transcriptional activity by acetylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Methylation; Regulation of beta-cell development; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of gene expression by Hypoxia-inducible Factor; Regulation of gene expression in late stage (branching morphogenesis) pancreatic bud precursor cells; Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; SLC transporter disorders; SLC-mediated transmembrane transport; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Signal Transduction; Signaling by ALK; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH2; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by WNT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; Tryptophan catabolism; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; Vitamin B5 (pantothenate) metabolism; YAP1- and WWTR1 (TAZ)-stimulated gene expression; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K55591206","pert_iname":"BRD-K55591206","canonical_smiles":"Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1","inchi_key":"WMBWREPUVVBILR-WIYYLYMNSA-N","compound_aliases":"epigallocatechin-gallate-(-)","NameAliasMer":"epigallocatechin-gallate-(-)","Ntar":0,"isLAD":true}
{"pert_id":"BRD-A07765530","pert_iname":"BRD-A07765530","canonical_smiles":"CNCC(O)c1ccc(O)c(O)c1","inchi_key":"UCTWMZQNUQWSLP-UHFFFAOYSA-N","compound_aliases":"epinephrine-(racemic)","NameAliasMer":"epinephrine-(racemic)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A53131506","pert_iname":"BRD-A53131506","canonical_smiles":"C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@H]2O","inchi_key":"MUMGGOZAMZWBJJ-YKBUPIRMSA-N","compound_aliases":"epitestosterone","NameAliasMer":"epitestosterone","MOAclue":"Inactive testosterone analog","mergeMOA":"Inactive testosterone analog","t_gn_sym":"AKR1C1; AKR1C2; AR","mergeTargets":"AKR1C1; AKR1C2; AR","Ntar":3,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Bile acid and bile salt metabolism; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transcriptional regulation by RUNX2; Ub-specific processing proteases; Visual phototransduction"}
{"pert_id":"BRD-K25836724","pert_iname":"BRD-K25836724","canonical_smiles":"C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@H]1O","inchi_key":"MUMGGOZAMZWBJJ-KZYORJDKSA-N","compound_aliases":"epitestosterone","NameAliasMer":"epitestosterone","MOAclue":"Inactive testosterone analog","mergeMOA":"Inactive testosterone analog","t_gn_sym":"AKR1C1; AKR1C2; AR","mergeTargets":"AKR1C1; AKR1C2; AR","Ntar":3,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Bile acid and bile salt metabolism; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transcriptional regulation by RUNX2; Ub-specific processing proteases; Visual phototransduction"}
{"pert_id":"BRD-K16233984","pert_iname":"BRD-K16233984","canonical_smiles":"Oc1cc(c2cc(ccc2c1N=Nc3ccc4ccccc4c3O)[N+](=O)[O-])S(=O)(=O)O","inchi_key":"GDHWAXDSTKHEAZ-UHFFFAOYSA-N","compound_aliases":"eriochrome-black-t","NameAliasMer":"eriochrome-black-t","MOAclue":"Azo dye","mergeMOA":"Azo dye","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13629382","pert_iname":"BRD-K13629382","canonical_smiles":"CN1CC[C@]2(C)[C@H]1N(C)c1ccc(O)cc21","inchi_key":"HKGWQUVGHPDEBZ-OLZOCXBDSA-N","compound_aliases":"eseroline-(-)","NameAliasMer":"eseroline-(-)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A36066264","pert_iname":"BRD-A36066264","canonical_smiles":"CC12CCC3C(CCc4cc(OC(=O)c5ccccc5)ccc34)C2CCC1O","inchi_key":"UYIFTLBWAOGQBI-UHFFFAOYSA-N","compound_aliases":"estradiol-benzoate","NameAliasMer":"estradiol-benzoate","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"ESR1","mergeTargets":"ESR1","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-A39747742","pert_iname":"BRD-A39747742","canonical_smiles":"CCCCC(=O)O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C","inchi_key":"RSEPBGGWRJCQGY-ZZSVNSIZSA-N","compound_aliases":"estradiol-valerate","NameAliasMer":"estradiol-valerate","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"ESR1","mergeTargets":"ESR1","Ntar":1,"isLAD":true,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K48195008","pert_iname":"BRD-K48195008","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C","inchi_key":"BFPYWIDHMRZLRN-SLHNCBLASA-N","compound_aliases":"ethinyl-estradiol","NameAliasMer":"ethinyl-estradiol","MOAclue":"DNA directed DNA polymerase stimulant; Estrogenic component in oral contraceptives; Estrogen receptor agonist","mergeMOA":"DNA directed DNA polymerase stimulant; Estrogenic component in oral contraceptives; Estrogen receptor agonist","t_gn_sym":"CYP2C8; ESR1; ESR2; NR1I2","mergeTargets":"CYP2C8; ESR1; ESR2; NR1I2","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Xenobiotics"}
{"pert_id":"BRD-A02367930","pert_iname":"BRD-A02367930","canonical_smiles":"C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC[C@@]2(O)C#C","inchi_key":"BFPYWIDHMRZLRN-OQPPHWFISA-N","compound_aliases":"ethinyl-estradiol","NameAliasMer":"ethinyl-estradiol","MOAclue":"DNA directed DNA polymerase stimulant; Estrogenic component in oral contraceptives; Estrogen receptor agonist","mergeMOA":"DNA directed DNA polymerase stimulant; Estrogenic component in oral contraceptives; Estrogen receptor agonist","t_gn_sym":"CYP2C8; ESR1; ESR2; NR1I2","mergeTargets":"CYP2C8; ESR1; ESR2; NR1I2","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Xenobiotics"}
{"pert_id":"BRD-A43286952","pert_iname":"BRD-A43286952","canonical_smiles":"CC12CCC3C(CCc4cc(O)ccc34)C1CCC2(O)C#C","inchi_key":"BFPYWIDHMRZLRN-UHFFFAOYSA-N","compound_aliases":"ethinyl-estradiol","NameAliasMer":"ethinyl-estradiol","MOAclue":"DNA directed DNA polymerase stimulant; Estrogenic component in oral contraceptives; Estrogen receptor agonist","mergeMOA":"DNA directed DNA polymerase stimulant; Estrogenic component in oral contraceptives; Estrogen receptor agonist","t_gn_sym":"CYP2C8; ESR1; ESR2; NR1I2","mergeTargets":"CYP2C8; ESR1; ESR2; NR1I2","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Xenobiotics"}
{"pert_id":"BRD-K88969189","pert_iname":"BRD-K88969189","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@H]1CC[C@@]2(O)C#C","inchi_key":"BFPYWIDHMRZLRN-UEDWAMCQSA-N","compound_aliases":"ethinylestradiol","NameAliasMer":"ethinylestradiol","t_gn_sym":"NR1I2; SHBG","mergeTargets":"NR1I2; SHBG","Ntar":2,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-K38756014","pert_iname":"BRD-K38756014","canonical_smiles":"COC(=O)[C@@H](N)CSC/C=C(C)/CC/C=C(C)/CCC=C(C)C","inchi_key":"SIEHZFPZQUNSAS-GCVUPTOQSA-N","compound_aliases":"farnesylcysteine-methyl-ester","NameAliasMer":"farnesylcysteine-methyl-ester","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14821540","pert_iname":"FCCP","canonical_smiles":"FC(F)(F)Oc1ccc(NN=C(C#N)C#N)cc1","inchi_key":"BMZRVOVNUMQTIN-UHFFFAOYSA-N","compound_aliases":"fccp","is_touchstone":1,"pubchem_cid":"3330","chembl_id":"CHEMBL457504","molregno":515435,"PubChem_ID":3330,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"FCCP","MOAclue":"Mitochondrial oxidative phosphorylation uncoupler","mergeMOA":"Mitochondrial oxidative phosphorylation uncoupler","Ntar":0,"isLAD":true}
{"pert_id":"BRD-A81615860","pert_iname":"BRD-A81615860","canonical_smiles":"NC(Cc1ccc(Cl)cc1)C(O)=O","inchi_key":"NIGWMJHCCYYCSF-UHFFFAOYSA-N","compound_aliases":"fenclonine-(+/-)","NameAliasMer":"fenclonine-(+/-)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A56470328","pert_iname":"BRD-A56470328","canonical_smiles":"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)C3(F)[C@@H](O)C[C@]12C","inchi_key":"SYWHXTATXSMDSB-YIULSEBLSA-N","compound_aliases":"fludrocortisone","NameAliasMer":"fludrocortisone","MOAclue":"Glucocorticoid receptor agonist; Mineralocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist; Mineralocorticoid receptor agonist","t_gn_sym":"AR; GPER1; NR3C1; NR3C2","mergeTargets":"AR; GPER1; NR3C1; NR3C2","Ntar":4,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Deubiquitination; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Peptide ligand-binding receptors; Post-translational protein modification; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K00824317","pert_iname":"BRD-K00824317","canonical_smiles":"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","inchi_key":"POPFMWWJOGLOIF-QYOXGAPUSA-N","compound_aliases":"fludroxycortide","NameAliasMer":"fludroxycortide","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; SERPINA6","mergeTargets":"NR3C1; SERPINA6","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A49765801","pert_iname":"BRD-A49765801","canonical_smiles":"CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)CC[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","inchi_key":"POPFMWWJOGLOIF-KYSSJFEUSA-N","compound_aliases":"fludroxycortide","NameAliasMer":"fludroxycortide","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; SERPINA6","mergeTargets":"NR3C1; SERPINA6","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A50064262","pert_iname":"flumethasone-pivalate","canonical_smiles":"C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C","inchi_key":"JWRMHDSINXPDHB-DCPWPRNHSA-N","compound_aliases":"flumethazone-pivalate","NameAliasMer":"flumethasone-pivalate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97447442","pert_iname":"Fluoro-SAHA","canonical_smiles":"ONC(=O)CCCCCCC(=O)Nc1ccc(F)cc1","inchi_key":"LVPDNYLMHLHWBD-UHFFFAOYSA-N","compound_aliases":"fluoro-saha","is_touchstone":0,"pubchem_cid":"24861442","chembl_id":"CHEMBL1089494","molregno":621495,"PubChem_ID":24861442,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Fluoro-SAHA","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13027675","pert_iname":"BRD-K13027675","canonical_smiles":"C[C@H]1C[C@H]2[C@H]3CC[C@](O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12","inchi_key":"FAOZLTXFLGPHNG-ICFXWSODSA-N","compound_aliases":"fluorometholone","NameAliasMer":"fluorometholone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A13133631","pert_iname":"BRD-A13133631","canonical_smiles":"C[C@H]1CC2C3CC[C@](O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)C2(C)C=CC(=O)C=C12","inchi_key":"FAOZLTXFLGPHNG-KXWDGVDDSA-N","compound_aliases":"fluorometholone","NameAliasMer":"fluorometholone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K24255045","pert_iname":"BRD-K24255045","canonical_smiles":"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C","inchi_key":"YLRFCQOZQXIBAB-RBZZARIASA-N","compound_aliases":"fluoxymesterone","NameAliasMer":"fluoxymesterone","t_gn_sym":"AR; HSD11B2; NR3C1; PRLR; SERPINA7","mergeTargets":"AR; HSD11B2; NR3C1; PRLR; SERPINA7","Ntar":5,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytokine Signaling in Immune system; Deubiquitination; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Growth hormone receptor signaling; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; Prolactin receptor signaling; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-A21490874","pert_iname":"BRD-A21490874","canonical_smiles":"CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC12C","inchi_key":"YLRFCQOZQXIBAB-UHFFFAOYSA-N","compound_aliases":"fluoxymesterone","NameAliasMer":"fluoxymesterone","t_gn_sym":"AR; HSD11B2; NR3C1; PRLR; SERPINA7","mergeTargets":"AR; HSD11B2; NR3C1; PRLR; SERPINA7","Ntar":5,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytokine Signaling in Immune system; Deubiquitination; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Growth hormone receptor signaling; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; Prolactin receptor signaling; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-A86044036","pert_iname":"flurbiprofen","canonical_smiles":"CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1","inchi_key":"SYTBZMRGLBWNTM-UHFFFAOYSA-N","compound_aliases":"flurbiprofen-(+/-)","NameAliasMer":"flurbiprofen","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"AKR1C2; AKR1C3; CYP2C9; IKBKG; LTF; TF","mergeTargets":"AKR1C2; AKR1C3; CYP2C9; IKBKG; LTF; TF","Ntar":6,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Amyloid fiber formation; Antigen processing-Cross presentation; Antimicrobial peptides; Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Deubiquitination; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Hemostasis; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Iron uptake and transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Latent infection - Other responses of Mtb to phagocytosis; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metal sequestration by antimicrobial proteins; Mtb iron assimilation by chelation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NGF-stimulated transcription; NOD1/2 Signaling Pathway; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Ovarian tumor domain proteases; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RA biosynthesis pathway; RIP-mediated NFkB activation via ZBP1; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TNFR1 signaling; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Sensory Perception; Signal Transduction; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by the B Cell Receptor (BCR); Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transferrin endocytosis and recycling; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport; Visual phototransduction; Xenobiotics; ZBP1(DAI) mediated induction of type I IFNs; activated TAK1 mediates p38 MAPK activation"}
{"pert_id":"BRD-K13005598","pert_iname":"foxy-5","canonical_smiles":"CSCC[C@H](NC=O)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O","inchi_key":"WFZPJYYCTSHDJI-ATIWLJMLSA-N","compound_aliases":"FOXY-5","is_touchstone":0,"pubchem_cid":"44628955","chembl_id":"CHEMBL4297281","molregno":2335252,"PubChem_ID":44628955,"DrugBank_ID":"DB13034","pref_name":"FOXY-5","max_phase":2,"therapeutic_flag":0,"molecule_type":"Protein","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"foxy-5","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04877770","pert_iname":"BRD-K04877770","canonical_smiles":"CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O","inchi_key":"QISLMXIYRQCLIR-FUMNGEBKSA-N","compound_aliases":"FTase-inhibitor-B581","NameAliasMer":"FTase-inhibitor-B581","MOAclue":"Farnesyltransferase inhibitor","mergeMOA":"Farnesyltransferase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77245796","pert_iname":"BRD-K77245796","canonical_smiles":"NCCCC(O)=O","inchi_key":"BTCSSZJGUNDROE-UHFFFAOYSA-N","compound_aliases":"gamma-aminobutyric-acid","NameAliasMer":"gamma-aminobutyric-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18059238","pert_iname":"BRD-K18059238","canonical_smiles":"CCCCCC=C/CC=C/CC=C/CCCCC(O)=O","inchi_key":"VZCCETWTMQHEPK-QNEBEIHSSA-N","compound_aliases":"gamma-linolenic-acid","NameAliasMer":"gamma-linolenic-acid","MOAclue":"Cyclooxygenase inhibitor; Prostanoid receptor agonist","mergeMOA":"Cyclooxygenase inhibitor; Prostanoid receptor agonist","t_gn_sym":"TBXAS1","mergeTargets":"TBXAS1","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective TBXAS1 causes GHDD; Disease; Diseases of metabolism; Eicosanoids; Fatty acid metabolism; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-A14999564","pert_iname":"BRD-A14999564","canonical_smiles":"CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O","inchi_key":"OINNEUNVOZHBOX-QIRCYJPOSA-N","compound_aliases":"geranyl-geranyl-pyrophosphate","NameAliasMer":"geranyl-geranyl-pyrophosphate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68144790","pert_iname":"BRD-K68144790","canonical_smiles":"C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","inchi_key":"WVULKSPCQVQLCU-BUXLTGKBSA-N","compound_aliases":"glycodeoxycholic-acid","NameAliasMer":"glycodeoxycholic-acid","MOAclue":"Apoptosis stimulant","mergeMOA":"Apoptosis stimulant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A73859745","pert_iname":"BRD-A73859745","canonical_smiles":"CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C","inchi_key":"WVULKSPCQVQLCU-UHFFFAOYSA-N","compound_aliases":"glycodeoxycholic-acid","NameAliasMer":"glycodeoxycholic-acid","MOAclue":"Apoptosis stimulant","mergeMOA":"Apoptosis stimulant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06692906","pert_iname":"Gossypetin","canonical_smiles":"Oc1ccc(cc1O)c2oc3c(O)c(O)cc(O)c3c(=O)c2O","inchi_key":"YRRAGUMVDQQZIY-UHFFFAOYSA-N","compound_aliases":"gossypetin","is_touchstone":0,"pubchem_cid":"5280647","chembl_id":"CHEMBL253570","molregno":419694,"PubChem_ID":5280647,"pref_name":"GOSSYPETIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Gossypetin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09991945","pert_iname":"BRD-K09991945","canonical_smiles":"Ic1cccc(CSc2nnc(o2)c3ccncc3)c1","inchi_key":"ZRHRPGSSSVYBRG-UHFFFAOYSA-N","compound_aliases":"GSK-3-inhibitor-II","NameAliasMer":"GSK-3-inhibitor-II","MOAclue":"PKC inhibitor","mergeMOA":"PKC inhibitor","t_gn_sym":"GSK3B","mergeTargets":"GSK3B","Ntar":1,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin phosphorylation cascade; CRMPs in Sema3A signaling; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Epigenetic regulation of gene expression; GLI3 is processed to GLI3R by the proteasome; Gene expression (Transcription); Generic Transcription Pathway; Hedgehog 'off' state; Infectious disease; Intracellular signaling by second messengers; Maturation of nucleoprotein; Nervous system development; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Positive epigenetic regulation of rRNA expression; RNA Polymerase II Transcription; Regulation of HSF1-mediated heat shock response; Regulation of RUNX2 expression and activity; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Semaphorin interactions; Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by WNT; Signaling by WNT in cancer; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Truncations of AMER1 destabilize the destruction complex; Ubiquitin-dependent degradation of Cyclin D"}
{"pert_id":"BRD-K04923131","pert_iname":"BRD-K04923131","canonical_smiles":"ON=C1/C(Nc2ccccc12)=C1/C(=O)Nc2cc(Br)ccc12","inchi_key":"DDLZLOKCJHBUHD-UJZLGWIISA-N","compound_aliases":"GSK-3-inhibitor-IX","NameAliasMer":"GSK-3-inhibitor-IX","MOAclue":"Glycogen synthase kinase inhibitor; Lipoxygenase inhibitor","mergeMOA":"Glycogen synthase kinase inhibitor; Lipoxygenase inhibitor","t_gn_sym":"ALOX5; GSK3A; GSK3B","mergeTargets":"ALOX5; GSK3A; GSK3B","Ntar":3,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Arachidonic acid metabolism; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin phosphorylation cascade; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CRMPs in Sema3A signaling; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Cytokine Signaling in Immune system; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Epigenetic regulation of gene expression; Fatty acid metabolism; GLI3 is processed to GLI3R by the proteasome; Gene expression (Transcription); Generic Transcription Pathway; Hedgehog 'off' state; IRE1alpha activates chaperones; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Maturation of nucleoprotein; Metabolism; Metabolism of lipids; Nervous system development; Neutrophil degranulation; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Positive epigenetic regulation of rRNA expression; RNA Polymerase II Transcription; Regulation of HSF1-mediated heat shock response; Regulation of RUNX2 expression and activity; Response of Mtb to phagocytosis; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Semaphorin interactions; Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Interleukins; Signaling by WNT; Signaling by WNT in cancer; Suppression of apoptosis; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Truncations of AMER1 destabilize the destruction complex; Ubiquitin-dependent degradation of Cyclin D; Unfolded Protein Response (UPR); XBP1(S) activates chaperone genes"}
{"pert_id":"BRD-A39646320","pert_iname":"HC-toxin","canonical_smiles":"CC1NC(=O)C2CCCN2C(=O)C(CCCCCC(=O)C2CO2)NC(=O)C(C)NC1=O","inchi_key":"GNYCTMYOHGBSBI-UHFFFAOYSA-N","compound_aliases":"hc-toxin","is_touchstone":1,"pubchem_cid":"3571","NameAliasMer":"HC-toxin","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC1","mergeTargets":"HDAC1","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Metabolism of proteins; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K85133207","pert_iname":"HDAC1-selective","canonical_smiles":"CC(=O)N[C@H]1C[C@H](C1)C(=O)Nc1cc(ccc1N)-c1ccc(F)cc1","inchi_key":"FTTYFNWRWDLFLP-FZNQNYSPSA-N","compound_aliases":"HDAC-1-SELECTIVE","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"HDAC1-selective","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A21329147","pert_iname":"hemicholinium-3","canonical_smiles":"C[N+]1(C)CCOC(O)(C1)c2ccc(cc2)c3ccc(cc3)C4(O)C[N+](C)(C)CCO4","inchi_key":"JIWUESGGKYLPPG-UHFFFAOYSA-N","compound_aliases":"HEMICHOLINIUM-3","is_touchstone":0,"pubchem_cid":"6852385","NameAliasMer":"hemicholinium-3","t_gn_sym":"CHKA; SLC5A7","mergeTargets":"CHKA; SLC5A7","Ntar":2,"isLAD":false,"Target_pathway":"Acetylcholine Neurotransmitter Release Cycle; Defective SLC5A7 causes distal hereditary motor neuronopathy 7A (HMN7A); Disease; Disorders of transmembrane transporters; Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Neuronal System; Neurotransmitter release cycle; Phospholipid metabolism; SLC transporter disorders; SLC-mediated transmembrane transport; Synthesis of PC; Synthesis of PE; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K76674262","pert_iname":"BRD-K76674262","canonical_smiles":"COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN3CCC[C@]23C=C1OC","inchi_key":"HYFHYPWGAURHIV-JFIAXGOJSA-N","compound_aliases":"homoharringtonine","NameAliasMer":"homoharringtonine","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","t_gn_sym":"RPL3","mergeTargets":"RPL3","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cap-dependent Translation Initiation; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Developmental Biology; Disease; Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; Formation of a pool of free 40S subunits; GTP hydrolysis and joining of the 60S ribosomal subunit; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; L13a-mediated translational silencing of Ceruloplasmin expression; Major pathway of rRNA processing in the nucleolus and cytosol; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of proteins; Nervous system development; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); Peptide chain elongation; Regulation of expression of SLITs and ROBOs; Response of EIF2AK4 (GCN2) to amino acid deficiency; SRP-dependent cotranslational protein targeting to membrane; Selenoamino acid metabolism; Selenocysteine synthesis; Signaling by ROBO receptors; Translation; Viral mRNA Translation; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-A24643465","pert_iname":"BRD-A24643465","canonical_smiles":"COC1=C[C@@]23CCCN3CCc4cc5OCOc5cc4[C@]2(C)C1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)O","inchi_key":"DJIVDDPFKDEQIR-XSEHADPMSA-N","compound_aliases":"homoharringtonine","NameAliasMer":"homoharringtonine","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","t_gn_sym":"RPL3","mergeTargets":"RPL3","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cap-dependent Translation Initiation; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Developmental Biology; Disease; Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; Formation of a pool of free 40S subunits; GTP hydrolysis and joining of the 60S ribosomal subunit; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; L13a-mediated translational silencing of Ceruloplasmin expression; Major pathway of rRNA processing in the nucleolus and cytosol; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of proteins; Nervous system development; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); Peptide chain elongation; Regulation of expression of SLITs and ROBOs; Response of EIF2AK4 (GCN2) to amino acid deficiency; SRP-dependent cotranslational protein targeting to membrane; Selenoamino acid metabolism; Selenocysteine synthesis; Signaling by ROBO receptors; Translation; Viral mRNA Translation; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-A66435872","pert_iname":"HTMT","canonical_smiles":"CC(CCCCC(=O)Nc1ccc(cc1)C(F)(F)F)NCCc1c[nH]cn1","inchi_key":"PMKJGGBYYNEYPA-UHFFFAOYSA-N","compound_aliases":"htmt","is_touchstone":1,"pubchem_cid":"124846","chembl_id":"CHEMBL67601","molregno":103962,"PubChem_ID":124846,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"HTMT","MOAclue":"Histamine receptor agonist","mergeMOA":"Histamine receptor agonist","t_gn_sym":"HRH4","mergeTargets":"HRH4","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K02715688","pert_iname":"hydrastine","canonical_smiles":"COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]1N(C)CCc2cc3OCOc3cc12","inchi_key":"JZUTXVTYJDCMDU-MOPGFXCFSA-N","compound_aliases":"hydrastine-(1r,-9s)","NameAliasMer":"hydrastine","MOAclue":"Tyrosine hydroxylase inhibitor","mergeMOA":"Tyrosine hydroxylase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35307346","pert_iname":"BRD-K35307346","canonical_smiles":"CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"IOWMKBFJCNLRTC-RNCHBCSGSA-N","compound_aliases":"hydroxycholesterol","NameAliasMer":"hydroxycholesterol","MOAclue":"LXR agonist","mergeMOA":"LXR agonist","t_gn_sym":"ABCA1; NR1H2; NR1H3","mergeTargets":"ABCA1; NR1H2; NR1H3","Ntar":3,"isLAD":false,"Target_pathway":"ABC transporter disorders; Defective ABCA1 causes TGD; Disease; Disorders of transmembrane transporters; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; Metabolism; Metabolism of lipids; Metabolism of proteins; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; PPARA activates gene expression; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Transport of small molecules; VLDLR internalisation and degradation"}
{"pert_id":"BRD-A36707673","pert_iname":"BRD-A36707673","canonical_smiles":"CC(C)[C@H](O)CCC(C)C1CCC2C3CC=C4C[C@@H](O)CC[C@@]4(C)C3CC[C@@]12C","inchi_key":"IOWMKBFJCNLRTC-JNZINCJWSA-N","compound_aliases":"hydroxycholesterol","NameAliasMer":"hydroxycholesterol","MOAclue":"LXR agonist","mergeMOA":"LXR agonist","t_gn_sym":"ABCA1; NR1H2; NR1H3","mergeTargets":"ABCA1; NR1H2; NR1H3","Ntar":3,"isLAD":false,"Target_pathway":"ABC transporter disorders; Defective ABCA1 causes TGD; Disease; Disorders of transmembrane transporters; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; Metabolism; Metabolism of lipids; Metabolism of proteins; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; PPARA activates gene expression; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Transport of small molecules; VLDLR internalisation and degradation"}
{"pert_id":"BRD-A98299281","pert_iname":"velnacrine","canonical_smiles":"Nc1c2C(O)CCCc2nc2ccccc12","inchi_key":"HLVVITIHAZBPKB-UHFFFAOYSA-N","compound_aliases":"hydroxytacrine-maleate-(r,s)","NameAliasMer":"velnacrine","MOAclue":"cholinesterase inhibitor","mergeMOA":"cholinesterase inhibitor","t_gn_sym":"ACHE","mergeTargets":"ACHE","Ntar":1,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K14965640","pert_iname":"BRD-K14965640","canonical_smiles":"CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O","inchi_key":"HEFNNWSXXWATRW-JTQLQIEISA-N","compound_aliases":"ibuprofen-(S)","NameAliasMer":"ibuprofen-(S)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76630978","pert_iname":"IDAM","canonical_smiles":"CN(C)Cc1ccccc1Sc1ccc(I)cc1CO","inchi_key":"WDZSPNFWRVITEJ-UHFFFAOYSA-N","compound_aliases":"idam","is_touchstone":0,"pubchem_cid":"9865652","chembl_id":"CHEMBL114275","molregno":186845,"PubChem_ID":9865652,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"IDAM","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62627508","pert_iname":"RG-7388","canonical_smiles":"COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@](C#N)([C@H]1c1cccc(Cl)c1F)c1ccc(Cl)cc1F)C(O)=O","inchi_key":"TVTXCJFHQKSQQM-LJQIRTBHSA-N","compound_aliases":"idasanutlin","NameAliasMer":"RG-7388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37194137","pert_iname":"III606050","canonical_smiles":"CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6","inchi_key":"RKPTWSXVLUXDHF-DWCHZDDLSA-N","compound_aliases":"III-606050","is_touchstone":1,"pubchem_cid":"23748511","NameAliasMer":"III606050","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26373640","pert_iname":"BRD-K26373640","canonical_smiles":"NC(=O)c1sc(cc1N)-c1ccsc1","inchi_key":"BMUACLADCKCNKZ-UHFFFAOYSA-N","compound_aliases":"IKK-2-inhibitor","NameAliasMer":"IKK-2-inhibitor","MOAclue":"IKK inhibitor; SYK inhibitor","mergeMOA":"IKK inhibitor; SYK inhibitor","t_gn_sym":"IKBKB","mergeTargets":"IKBKB","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; RIP-mediated NFkB activation via ZBP1; Regulation of TNFR1 signaling; Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K74305673","pert_iname":"BRD-K74305673","canonical_smiles":"Oc1ccc(Cl)cc1C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F","inchi_key":"CHILCFMQWMQVAL-UHFFFAOYSA-N","compound_aliases":"IKK-2-inhibitor-V","NameAliasMer":"IKK-2-inhibitor-V","MOAclue":"IKK inhibitor; NFkB pathway inhibitor","mergeMOA":"IKK inhibitor; NFkB pathway inhibitor","t_gn_sym":"IKBKB","mergeTargets":"IKBKB","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; RIP-mediated NFkB activation via ZBP1; Regulation of TNFR1 signaling; Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K93023739","pert_iname":"BRD-K93023739","canonical_smiles":"Clc1cc(NC(=O)c2cccnc2)c2[nH]c3cnccc3c2c1","inchi_key":"JZRMBDHPALEPDM-UHFFFAOYSA-N","compound_aliases":"IKK-inhibitor-X","NameAliasMer":"IKK-inhibitor-X","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51781482","pert_iname":"BRD-K51781482","canonical_smiles":"COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(s3)C#N)c2cc1OC","inchi_key":"LDTAHRLHGHFHKP-UHFFFAOYSA-N","compound_aliases":"IKK3-inhibitor-IX","NameAliasMer":"IKK3-inhibitor-IX","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19136521","pert_iname":"BRD-K19136521","canonical_smiles":"ON=C1c2ccccc2NC/1=C1C(=O)Nc2ccccc12","inchi_key":"HBDSHCUSXQATPO-BGBJRWHRSA-N","compound_aliases":"indirubin-3-monoxime","NameAliasMer":"indirubin-3-monoxime","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01815685","pert_iname":"BRD-K01815685","canonical_smiles":"OCc1c[nH]c2ccccc12","inchi_key":"IVYPNXXAYMYVSP-UHFFFAOYSA-N","compound_aliases":"indole-3-carbinol","NameAliasMer":"indole-3-carbinol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98251413","pert_iname":"IOX2","canonical_smiles":"OC(=O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O","inchi_key":"CAOSCCRYLYQBES-UHFFFAOYSA-N","compound_aliases":"IOX-2","NameAliasMer":"IOX2","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51247865","pert_iname":"BRD-K51247865","canonical_smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(F)c(Cc2cc3ccccc3s2)c1","inchi_key":"AHFWIQIYAXSLBA-RQXATKFSSA-N","compound_aliases":"ipragliflozin-l-proline","NameAliasMer":"ipragliflozin-l-proline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43571060","pert_iname":"IQ1","canonical_smiles":"CC(=O)c1ccc(/N=N/C(=C2/NC(C)(C)Cc3ccccc23)/C(=O)N)cc1","inchi_key":"ZXSRRUROLCGTBS-KEYVSXKFSA-N","compound_aliases":"IQ-1","is_touchstone":0,"pubchem_cid":"5823908","chembl_id":"CHEMBL3193709","molregno":1683000,"PubChem_ID":5823908,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"IQ1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33583600","pert_iname":"BRD-K33583600","canonical_smiles":"Oc1ccc(cc1)C=CC(=O)c1ccc(O)cc1O","inchi_key":"DXDRHHKMWQZJHT-FPYGCLRLSA-N","compound_aliases":"isoliquiritigenin","NameAliasMer":"isoliquiritigenin","MOAclue":"Guanylate cyclase activator","mergeMOA":"Guanylate cyclase activator","t_gn_sym":"AKR1B1; HRH2; SIRT1","mergeTargets":"AKR1B1; HRH2; SIRT1","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Disease; Epigenetic regulation of gene expression; FOXO-mediated transcription; Fructose biosynthesis; Fructose metabolism; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Negative epigenetic regulation of rRNA expression; Pregnenolone biosynthesis; RNA Polymerase II Transcription; Regulation of FOXO transcriptional activity by acetylation; Regulation of HSF1-mediated heat shock response; SIRT1 negatively regulates rRNA expression; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K82225283","pert_iname":"BRD-K82225283","canonical_smiles":"O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+]([O-])=O","inchi_key":"YWXYYJSYQOXTPL-SLPGGIOYSA-N","compound_aliases":"isosorbide-mononitrate","NameAliasMer":"isosorbide-mononitrate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76097666","pert_iname":"itdac-1","canonical_smiles":"ONC(=O)CCCN1C(=O)c2cccc3cccc(C1=O)c23","inchi_key":"GBPSCCPAXYTNMB-UHFFFAOYSA-N","compound_aliases":"ITDAC-1","is_touchstone":0,"pubchem_cid":"3785","NameAliasMer":"itdac-1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A66419424","pert_iname":"MLN-9708","canonical_smiles":"CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(O)=O)(O1)C(O)=O","inchi_key":"YTXSYWAKVMZICI-PVCZSOGJSA-N","compound_aliases":"ixazomib-citrate","NameAliasMer":"MLN-9708","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72541103","pert_iname":"BRD-K72541103","canonical_smiles":"OCc1cc2ncnc(Nc3ccc(O)cc3)c2cc1CO","inchi_key":"OHQQFYCZENVXDJ-UHFFFAOYSA-N","compound_aliases":"JAK3-inhibitor-I","NameAliasMer":"JAK3-inhibitor-I","MOAclue":"JAK inhibitor","mergeMOA":"JAK inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95676198","pert_iname":"BRD-K95676198","canonical_smiles":"C=CC(=O)c1ccc2ccccc2c1","inchi_key":"FOTCGZPFSUWZBN-UHFFFAOYSA-N","compound_aliases":"JAK3-inhibitor-V","NameAliasMer":"JAK3-inhibitor-V","MOAclue":"JAK inhibitor","mergeMOA":"JAK inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04546108","pert_iname":"BRD-K04546108","canonical_smiles":"O=C/1Nc2ccc(cc2C1=Cc3ccc[nH]3)c4cccnc4","inchi_key":"IQNTXIMXKCURDC-YBEGLDIGSA-N","compound_aliases":"JAK3-inhibitor-VI","NameAliasMer":"JAK3-inhibitor-VI","MOAclue":"JAK inhibitor","mergeMOA":"JAK inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62586643","pert_iname":"JAS07-001","canonical_smiles":"CC1(C)N2[C@@H](Cc3c1[nH]c4ccccc34)C(=O)N(Cc5ccccc5)C2=O","inchi_key":"YWVZSRSKYWCHBZ-SFHVURJKSA-N","compound_aliases":"JAS-07-001","is_touchstone":0,"pubchem_cid":"7079134","chembl_id":"CHEMBL1702337","molregno":1083068,"PubChem_ID":7079134,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JAS07-001","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71671265","pert_iname":"JAS07-002","canonical_smiles":"Cc1ccccc1CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O","inchi_key":"KGGSXZOAUKHWTH-IBGZPJMESA-N","compound_aliases":"JAS-07-002","is_touchstone":0,"pubchem_cid":"24747188","chembl_id":"CHEMBL1700272","molregno":1081003,"PubChem_ID":24747188,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JAS07-002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29198371","pert_iname":"JAS07-003","canonical_smiles":"Cc1cccc(CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)c1","inchi_key":"ALDXEYSYIRNXBH-IBGZPJMESA-N","compound_aliases":"JAS-07-003","is_touchstone":0,"pubchem_cid":"24747274","chembl_id":"CHEMBL1372667","molregno":796551,"PubChem_ID":24747274,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JAS07-003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17915279","pert_iname":"JAS07-004","canonical_smiles":"Cc1ccc(CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)cc1","inchi_key":"XLHDISIHIXXBEP-IBGZPJMESA-N","compound_aliases":"JAS-07-004","is_touchstone":0,"pubchem_cid":"24747189","chembl_id":"CHEMBL1708131","molregno":1088862,"PubChem_ID":24747189,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JAS07-004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44929916","pert_iname":"JAS07-005","canonical_smiles":"COc1ccccc1CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O","inchi_key":"WHJOFSJBUCQZAT-SFHVURJKSA-N","compound_aliases":"JAS-07-005","is_touchstone":0,"pubchem_cid":"24747193","chembl_id":"CHEMBL1720649","molregno":1101380,"PubChem_ID":24747193,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JAS07-005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57285282","pert_iname":"JAS07-006","canonical_smiles":"COc1ccc(CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)cc1","inchi_key":"ZTKRHVRDOBGROC-IBGZPJMESA-N","compound_aliases":"JAS-07-006","is_touchstone":0,"pubchem_cid":"1776583","chembl_id":"CHEMBL1365261","molregno":789145,"PubChem_ID":1776583,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JAS07-006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33086940","pert_iname":"JAS07-007","canonical_smiles":"COc1cccc(CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)c1","inchi_key":"GZMDFKPAEJIEIJ-IBGZPJMESA-N","compound_aliases":"JAS-07-007","is_touchstone":0,"pubchem_cid":"24747215","chembl_id":"CHEMBL1724784","molregno":1105515,"PubChem_ID":24747215,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JAS07-007","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99494806","pert_iname":"JAS07-008","canonical_smiles":"CC1(C)N2[C@@H](Cc3c1[nH]c4ccccc34)C(=O)N(Cc5ccccc5F)C2=O","inchi_key":"RDUPLSWJXORTBB-SFHVURJKSA-N","compound_aliases":"JAS-07-008","is_touchstone":0,"pubchem_cid":"24747183","chembl_id":"CHEMBL1728816","molregno":1109547,"PubChem_ID":24747183,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JAS07-008","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62493605","pert_iname":"JAS07-009","canonical_smiles":"CC1(C)N2[C@@H](Cc3c1[nH]c4ccccc34)C(=O)N(Cc5cccc(F)c5)C2=O","inchi_key":"ANIBZVAFEQDQJF-SFHVURJKSA-N","compound_aliases":"JAS-07-009","is_touchstone":0,"pubchem_cid":"24747231","chembl_id":"CHEMBL1721480","molregno":1102211,"PubChem_ID":24747231,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JAS07-009","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54503842","pert_iname":"JAS07-010","canonical_smiles":"CC1(C)N2[C@@H](Cc3c1[nH]c4ccccc34)C(=O)N(Cc5ccc(F)cc5)C2=O","inchi_key":"FFKOKIOJYNDYIL-SFHVURJKSA-N","compound_aliases":"JAS-07-010","is_touchstone":0,"pubchem_cid":"24747180","chembl_id":"CHEMBL1699166","molregno":1079897,"PubChem_ID":24747180,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JAS07-010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14191038","pert_iname":"JFD02227","canonical_smiles":"FC(F)(F)C(NCc1ccccn1)(NC(=O)c2cccnc2)C(F)(F)F","inchi_key":"WYPFLPTXLQEBSV-UHFFFAOYSA-N","compound_aliases":"JFD-02227","is_touchstone":0,"pubchem_cid":"2817908","NameAliasMer":"JFD02227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17588104","pert_iname":"JQ-1-R","canonical_smiles":"Cc1sc-2c(c1C)C(=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n-21)c1ccc(Cl)cc1","inchi_key":"DNVXATUJJDPFDM-QGZVFWFLSA-N","compound_aliases":"JQ1-(-)","NameAliasMer":"JQ-1-R","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54606188","pert_iname":"BRD-K54606188","canonical_smiles":"Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n-21)c1ccc(Cl)cc1","inchi_key":"DNVXATUJJDPFDM-KRWDZBQOSA-N","compound_aliases":"JQ1-(+)","NameAliasMer":"JQ1-(+)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82681249","pert_iname":"JS-K","canonical_smiles":"CCOC(=O)N1CCN(CC1)[N+]([O-])=NOc1cc(ccc1[N+]([O-])=O)[N+]([O-])=O","inchi_key":"IEYXVHQWLXJZAG-RGEXLXHISA-N","compound_aliases":"js-k","is_touchstone":0,"pubchem_cid":"73438900","NameAliasMer":"JS-K","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K14482023","pert_iname":"K1448","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4ccc(NC(=O)C5CCCCC5)cc4CC1=O","inchi_key":"CMTIPOGQFXEGCZ-XUKQSAIQSA-N","compound_aliases":"K-1448","NameAliasMer":"K1448","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A76490030","pert_iname":"K784-3131","canonical_smiles":"Cc1ccc(cc1C)N(C(C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCl","inchi_key":"ZRDIMGZPSNNFQF-UHFFFAOYSA-N","compound_aliases":"K-784-3131","is_touchstone":0,"pubchem_cid":"4381125","chembl_id":"CHEMBL1388358","molregno":812242,"PubChem_ID":4381125,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"K784-3131","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A39093044","pert_iname":"K784-3187","canonical_smiles":"COc1cccc(c1)N(C(C(=O)NCCc2ccccc2)c3cccs3)C(=O)CCl","inchi_key":"ASSYJPCLSRNQGT-UHFFFAOYSA-N","compound_aliases":"K-784-3187","is_touchstone":0,"pubchem_cid":"3689415","chembl_id":"CHEMBL1304902","molregno":728786,"PubChem_ID":3689415,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"K784-3187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A72180425","pert_iname":"K784-3188","canonical_smiles":"COc1ccc(cc1)N(C(C(=O)NCCc2ccccc2)c3cccs3)C(=O)CCl","inchi_key":"STXBWZSVEOQYLQ-UHFFFAOYSA-N","compound_aliases":"K-784-3188","is_touchstone":0,"pubchem_cid":"3689416","chembl_id":"CHEMBL1472126","molregno":896010,"PubChem_ID":3689416,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"K784-3188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A59193861","pert_iname":"K784-3391","canonical_smiles":"CC1CCCCC1NC(=O)c2cnn3c(cc(nc23)c4ccccc4)C(F)(F)F","inchi_key":"ZQGXJOXUZPMWBO-UHFFFAOYSA-N","compound_aliases":"K-784-3391","is_touchstone":0,"pubchem_cid":"5065494","NameAliasMer":"K784-3391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A80386041","pert_iname":"KUC103423N","canonical_smiles":"Cc1ccc(cc1)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1ccccc1","inchi_key":"MBSCPVGGCCNQCY-UHFFFAOYSA-N","compound_aliases":"KUC-103423N","is_touchstone":0,"pubchem_cid":"13927310","chembl_id":"CHEMBL1881501","molregno":1222072,"PubChem_ID":13927310,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KUC103423N","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A86990971","pert_iname":"KUC103424N","canonical_smiles":"Cc1cccc(c1)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1ccccc1","inchi_key":"SEFPMDWDYXOHAS-UHFFFAOYSA-N","compound_aliases":"KUC-103424N","is_touchstone":0,"pubchem_cid":"44143700","chembl_id":"CHEMBL1867917","molregno":1208488,"PubChem_ID":44143700,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KUC103424N","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87483782","pert_iname":"KUC103893N","canonical_smiles":"Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl","inchi_key":"QDXGAJIGONMOCL-UHFFFAOYSA-N","compound_aliases":"KUC-103893N","is_touchstone":0,"pubchem_cid":"44601470","chembl_id":"CHEMBL1708421","molregno":1089152,"PubChem_ID":44601470,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KUC103893N","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88863622","pert_iname":"KUC103903N","canonical_smiles":"Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1Cl","inchi_key":"FCROWDAKNKFHDO-UHFFFAOYSA-N","compound_aliases":"KUC-103903N","is_touchstone":0,"pubchem_cid":"44601475","chembl_id":"CHEMBL1711785","molregno":1092516,"PubChem_ID":44601475,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KUC103903N","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33495169","pert_iname":"KUC104235N","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)NCCN(C)Cc1ccccc1","inchi_key":"XAYUBJJWLVNUMR-UHFFFAOYSA-N","compound_aliases":"KUC-104235N","is_touchstone":0,"pubchem_cid":"20854195","chembl_id":"CHEMBL1731800","molregno":1112531,"PubChem_ID":20854195,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KUC104235N","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80184735","pert_iname":"KUC104240N","canonical_smiles":"Brc1ccc(NC(=O)C2(CCCCC2)N(Cc2ccco2)C(=O)c2ccccn2)cc1","inchi_key":"DUDMBDIWEXXQRP-UHFFFAOYSA-N","compound_aliases":"KUC-104240N","is_touchstone":0,"pubchem_cid":"1282817","chembl_id":"CHEMBL1723909","molregno":1104640,"PubChem_ID":1282817,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KUC104240N","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85853911","pert_iname":"KUC104542N","canonical_smiles":"O=C(Cn1c2ncccc2n2cccc2c1=O)NCCCN1CCN(CC1)c1ccccc1","inchi_key":"KMARMZLDSPVBTN-UHFFFAOYSA-N","compound_aliases":"KUC-104542N","is_touchstone":0,"pubchem_cid":"44828477","chembl_id":"CHEMBL1711389","molregno":1092120,"PubChem_ID":44828477,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KUC104542N","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40083016","pert_iname":"KUC104547N","canonical_smiles":"COc1ccc(N2CCN(CCCNC(=O)Cn3c4ncccc4n4cccc4c3=O)CC2)c(OC)c1","inchi_key":"ZUAAACBIEWKSNS-UHFFFAOYSA-N","compound_aliases":"KUC-104547N","is_touchstone":0,"pubchem_cid":"44828478","chembl_id":"CHEMBL1725847","molregno":1106578,"PubChem_ID":44828478,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KUC104547N","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64302725","pert_iname":"KUC105208","canonical_smiles":"O[C@H]1C[C@@H](N(Cc2cccs2)C[C@@H]1n1cc(nn1)C1CC1)c1ccc(Cl)cc1","inchi_key":"YZURTNKNJIUDGQ-HKBOAZHASA-N","compound_aliases":"KUC-105208","is_touchstone":0,"pubchem_cid":"46902718","chembl_id":"CHEMBL1892609","molregno":1233180,"PubChem_ID":46902718,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KUC105208","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A34037822","pert_iname":"KUC107191N","canonical_smiles":"Cn1ccc2c(cc3C4CCC(O4)c3c12)-c1ccc(cc1)C(C)(C)C","inchi_key":"PXSMEPRWQNYAIL-UHFFFAOYSA-N","compound_aliases":"KUC-107191N","is_touchstone":0,"pubchem_cid":"51360697","chembl_id":"CHEMBL1865136","molregno":1205707,"PubChem_ID":51360697,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KUC107191N","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16604218","pert_iname":"KUC111109N","canonical_smiles":"O=C(NC1=C(N2CCN(CC2)c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1","inchi_key":"KPBWCZNRGRIOMM-UHFFFAOYSA-N","compound_aliases":"KUC-111109N","is_touchstone":0,"pubchem_cid":"56928031","chembl_id":"CHEMBL3185734","molregno":1675025,"PubChem_ID":56928031,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KUC111109N","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73037408","pert_iname":"KUC111774N","canonical_smiles":"NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1","inchi_key":"CSYFFQVEQXEIAB-UHFFFAOYSA-N","compound_aliases":"KUC-111774N","is_touchstone":0,"pubchem_cid":"12387471","chembl_id":"CHEMBL3182129","molregno":1671420,"PubChem_ID":12387471,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KUC111774N","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A04020513","pert_iname":"BRD-A04020513","canonical_smiles":"CCCCS(=N)(=O)CCC(N)C(=O)O","inchi_key":"KJQFBVYMGADDTQ-UHFFFAOYSA-N","compound_aliases":"l-buthionine-sulfoximine","NameAliasMer":"l-buthionine-sulfoximine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09635134","pert_iname":"BRD-K09635134","canonical_smiles":"CCCCCCCCCCCCCC(=O)N[C@@H](C)[C@H](O)c1ccccc1","inchi_key":"YLAZEWZHIRBZDA-REWPJTCUSA-N","compound_aliases":"L-erythro-MAPP","NameAliasMer":"L-erythro-MAPP","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33141550","pert_iname":"L-NAME","canonical_smiles":"COC(=O)[C@@H](N)CCCNC(=N)N[N+]([O-])=O","inchi_key":"KCWZGJVSDFYRIX-YFKPBYRVSA-N","compound_aliases":"l-name","NameAliasMer":"L-NAME","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99667445","pert_iname":"BRD-K99667445","canonical_smiles":"COc1cc(O)c(cc1/C=C/C(=O)c2ccc(O)cc2)C(C)(C)C=C","inchi_key":"KAZSKMJFUPEHHW-DHZHZOJOSA-N","compound_aliases":"licochalcone-a","NameAliasMer":"licochalcone-a","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K26011976","pert_iname":"BRD-K26011976","canonical_smiles":"COc1cc(O)c(cc1C=CC(=O)c1ccc(O)cc1)C(C)(C)C=C","inchi_key":"KAZSKMJFUPEHHW-UHFFFAOYSA-N","compound_aliases":"licochalcone-a","NameAliasMer":"licochalcone-a","Ntar":0,"isLAD":true}
{"pert_id":"BRD-A68039575","pert_iname":"BRD-A68039575","canonical_smiles":"COc1ccc(cc1)C2CC(=O)c3ccc(OC)cc3O2","inchi_key":"YAEYGSBLDUIDTP-UHFFFAOYSA-N","compound_aliases":"liquiritigenin","NameAliasMer":"liquiritigenin","MOAclue":"Aromatase inhibitor","mergeMOA":"Aromatase inhibitor","t_gn_sym":"CYP19A1","mergeTargets":"CYP19A1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Disease; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K20986251","pert_iname":"BRD-K20986251","canonical_smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"SMEROWZSTRWXGI-HVATVPOCSA-N","compound_aliases":"lithocholic-acid","NameAliasMer":"lithocholic-acid","MOAclue":"FXR antagonist; MDM inhibitor; PXR ligand; Tyrosine phosphatase inhibitor; Vitamin D receptor agonist; Vitamin D receptor ligand","mergeMOA":"FXR antagonist; MDM inhibitor; PXR ligand; Tyrosine phosphatase inhibitor; Vitamin D receptor agonist; Vitamin D receptor ligand","t_gn_sym":"GPBAR1; MDM2; MDM4; NR1H4; NR1I2; PTPN1; VDR","mergeTargets":"GPBAR1; MDM2; MDM4; NR1H4; NR1I2; PTPN1; VDR","Ntar":7,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AKT phosphorylates targets in the cytosol; Anti-inflammatory response favouring Leishmania parasite infection; Bile acid and bile salt metabolism; Biological oxidations; Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by AKT1 E17K in Cancer; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Endogenous sterols; G alpha (s) signalling events; G1/S DNA Damage Checkpoints; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Growth hormone receptor signaling; Hemostasis; Immune System; Infectious disease; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Negative regulation of MET activity; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Receptor transcription pathway; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PPARA activates gene expression; PTK6 Down-Regulation; Phase I - Functionalization of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of IFNA signaling; Regulation of IFNG signaling; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription factors; SUMOylation of ubiquitinylation proteins; Signal Transduction; Signaling by GPCR; Signaling by MET; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Stabilization of p53; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Trafficking of AMPA receptors; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; Ub-specific processing proteases; Vitamin D (calciferol) metabolism; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K04497194","pert_iname":"BRD-K04497194","canonical_smiles":"C[C@H](CCC(O)=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"SMEROWZSTRWXGI-JKTPOEMPSA-N","compound_aliases":"lithocholic-acid","NameAliasMer":"lithocholic-acid","MOAclue":"FXR antagonist; MDM inhibitor; PXR ligand; Tyrosine phosphatase inhibitor; Vitamin D receptor agonist; Vitamin D receptor ligand","mergeMOA":"FXR antagonist; MDM inhibitor; PXR ligand; Tyrosine phosphatase inhibitor; Vitamin D receptor agonist; Vitamin D receptor ligand","t_gn_sym":"GPBAR1; MDM2; MDM4; NR1H4; NR1I2; PTPN1; VDR","mergeTargets":"GPBAR1; MDM2; MDM4; NR1H4; NR1I2; PTPN1; VDR","Ntar":7,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AKT phosphorylates targets in the cytosol; Anti-inflammatory response favouring Leishmania parasite infection; Bile acid and bile salt metabolism; Biological oxidations; Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by AKT1 E17K in Cancer; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Endogenous sterols; G alpha (s) signalling events; G1/S DNA Damage Checkpoints; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Growth hormone receptor signaling; Hemostasis; Immune System; Infectious disease; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Negative regulation of MET activity; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Receptor transcription pathway; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PPARA activates gene expression; PTK6 Down-Regulation; Phase I - Functionalization of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of IFNA signaling; Regulation of IFNG signaling; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription factors; SUMOylation of ubiquitinylation proteins; Signal Transduction; Signaling by GPCR; Signaling by MET; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Stabilization of p53; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Trafficking of AMPA receptors; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; Ub-specific processing proteases; Vitamin D (calciferol) metabolism; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K69236721","pert_iname":"VX-809","canonical_smiles":"Cc1ccc(NC(=O)C2(CC2)c2ccc3OC(F)(F)Oc3c2)nc1-c1cccc(c1)C(O)=O","inchi_key":"UFSKUSARDNFIRC-UHFFFAOYSA-N","compound_aliases":"lumacaftor","NameAliasMer":"VX-809","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80672993","pert_iname":"BRD-K80672993","canonical_smiles":"Nc1cccc(c1)S(=O)(=O)N1CCCN(CC1)S(=O)(=O)c1ccc2OCCOc2c1","inchi_key":"GMHIOMMKSMSRLY-UHFFFAOYSA-N","compound_aliases":"M2-PK-activator","NameAliasMer":"M2-PK-activator","t_gn_sym":"PKM","mergeTargets":"PKM","Ntar":1,"isLAD":false,"Target_pathway":"Glucose metabolism; Glycolysis; Immune System; Innate Immune System; Metabolism; Metabolism of carbohydrates; Neutrophil degranulation"}
{"pert_id":"BRD-K76274772","pert_iname":"BRD-K76274772","canonical_smiles":"CCCCCCCCCCCCCC(=O)N[C@H](C)[C@@H](O)c1ccccc1","inchi_key":"YLAZEWZHIRBZDA-NFBKMPQASA-N","compound_aliases":"MAPP-D-erythro","NameAliasMer":"MAPP-D-erythro","MOAclue":"Ceramidase inhibitor","mergeMOA":"Ceramidase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99615199","pert_iname":"BRD-K99615199","canonical_smiles":"C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12","inchi_key":"FRQMUZJSZHZSGN-HBNHAYAOSA-N","compound_aliases":"medroxyprogesterone","NameAliasMer":"medroxyprogesterone","MOAclue":"progesterone receptor agonist","mergeMOA":"progesterone receptor agonist","t_gn_sym":"ESR1; PGR","mergeTargets":"ESR1; PGR","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K82216340","pert_iname":"BRD-K82216340","canonical_smiles":"C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(=O)C)(C(=O)C)[C@@]3(C)CC[C@@H]2[C@@]4(C)CCC(=O)C=C14","inchi_key":"PSGAAPLEWMOORI-PEINSRQWSA-N","compound_aliases":"medroxyprogesterone","NameAliasMer":"medroxyprogesterone","MOAclue":"progesterone receptor agonist","mergeMOA":"progesterone receptor agonist","t_gn_sym":"ESR1; PGR","mergeTargets":"ESR1; PGR","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K12244279","pert_iname":"BRD-K12244279","canonical_smiles":"NC(Sc1ccc(N)cc1)=C(C#N)c1ccccc1C(F)(F)F","inchi_key":"JLOXTZFYJNCPIS-FYWRMAATSA-N","compound_aliases":"MEK1-2-inhibitor","NameAliasMer":"MEK1-2-inhibitor","MOAclue":"MEK inhibitor","mergeMOA":"MEK inhibitor","t_gn_sym":"MAP2K1; MAP2K2","mergeTargets":"MAP2K1; MAP2K2","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; L1CAM interactions; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins"}
{"pert_id":"BRD-K88741031","pert_iname":"BRD-K88741031","canonical_smiles":"COC(=O)C=Cc1cc(O)ccc1O","inchi_key":"BQCNSTFWSKOWMA-UHFFFAOYSA-N","compound_aliases":"methyl-2,5-dihydroxycinnamate","NameAliasMer":"methyl-2,5-dihydroxycinnamate","MOAclue":"EGFR inhibitor; Tyrosine kinase inhibitor","mergeMOA":"EGFR inhibitor; Tyrosine kinase inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":true,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K31477169","pert_iname":"BRD-K31477169","canonical_smiles":"COC(=O)c1c(C)cc(OC)cc1O","inchi_key":"PFVPJOAAHSOENR-UHFFFAOYSA-N","compound_aliases":"methyl-everninic-acid","NameAliasMer":"methyl-everninic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34685430","pert_iname":"BRD-K34685430","canonical_smiles":"CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34","inchi_key":"UNBRKDKAWYKMIV-QWQRMKEZSA-N","compound_aliases":"methylergometrine","NameAliasMer":"methylergometrine","MOAclue":"Dopamine receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","t_gn_sym":"DRD1; HTR1E; HTR1F; HTR2B","mergeTargets":"DRD1; HTR1E; HTR1F; HTR2B","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A63667919","pert_iname":"BRD-A63667919","canonical_smiles":"CCC(CO)NC(=O)C1CN(C)C2Cc3c[nH]c4cccc(C2=C1)c34","inchi_key":"UNBRKDKAWYKMIV-UHFFFAOYSA-N","compound_aliases":"methylergometrine","NameAliasMer":"methylergometrine","MOAclue":"Dopamine receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","t_gn_sym":"DRD1; HTR1E; HTR1F; HTR2B","mergeTargets":"DRD1; HTR1E; HTR1F; HTR2B","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K63151507","pert_iname":"MNITMT","canonical_smiles":"Cn1cnnc1Sc1c(ncn1C)[N+]([O-])=O","inchi_key":"NMBDIMPYACLUDE-UHFFFAOYSA-N","compound_aliases":"mnitmt","is_touchstone":1,"pubchem_cid":"364622","chembl_id":"CHEMBL90290","molregno":146468,"PubChem_ID":364622,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MNITMT","MOAclue":"Lymphocyte inhibitor","mergeMOA":"Lymphocyte inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63750851","pert_iname":"BRD-K63750851","canonical_smiles":"COc1c(C)c2COC(=O)c2c(O)c1CC=C(/C)CCC(O)=O","inchi_key":"HPNSFSBZBAHARI-RUDMXATFSA-N","compound_aliases":"mycophenolic-acid","NameAliasMer":"mycophenolic-acid","MOAclue":"Dehydrogenase inhibitor; Inositol monophosphatase inhibitor","mergeMOA":"Dehydrogenase inhibitor; Inositol monophosphatase inhibitor","t_gn_sym":"IMPDH1; IMPDH2","mergeTargets":"IMPDH1; IMPDH2","Ntar":2,"isLAD":true,"Target_pathway":"Disease; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of nucleotides; Neutrophil degranulation; Nucleobase biosynthesis; Potential therapeutics for SARS; Purine ribonucleoside monophosphate biosynthesis; SARS-CoV Infections"}
{"pert_id":"BRD-K31542390","pert_iname":"BRD-K31542390","canonical_smiles":"COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CCC(=O)O","inchi_key":"HPNSFSBZBAHARI-UHFFFAOYSA-N","compound_aliases":"mycophenolic-acid","NameAliasMer":"mycophenolic-acid","MOAclue":"Dehydrogenase inhibitor; Inositol monophosphatase inhibitor","mergeMOA":"Dehydrogenase inhibitor; Inositol monophosphatase inhibitor","t_gn_sym":"IMPDH1; IMPDH2","mergeTargets":"IMPDH1; IMPDH2","Ntar":2,"isLAD":true,"Target_pathway":"Disease; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of nucleotides; Neutrophil degranulation; Nucleobase biosynthesis; Potential therapeutics for SARS; Purine ribonucleoside monophosphate biosynthesis; SARS-CoV Infections"}
{"pert_id":"BRD-K61217870","pert_iname":"BRD-K61217870","canonical_smiles":"CC(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1","inchi_key":"XZMOBKLRYXTSSS-UHFFFAOYSA-N","compound_aliases":"N-(3-acetamidophenyl)-3-chlorobenzamide","NameAliasMer":"N-(3-acetamidophenyl)-3-chlorobenzamide","t_gn_sym":"GRM5","mergeTargets":"GRM5","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K05831461","pert_iname":"BRD-K05831461","canonical_smiles":"CC(C)C[C@@H](NC(C)=O)C(O)=O","inchi_key":"WXNXCEHXYPACJF-SSDOTTSWSA-N","compound_aliases":"n-acetyl-l-leucine","NameAliasMer":"n-acetyl-l-leucine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06024458","pert_iname":"BRD-K06024458","canonical_smiles":"CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCC(=O)O","inchi_key":"JKUDIEXTAYKJNX-UHFFFAOYSA-N","compound_aliases":"N-arachidonyl-GABA","NameAliasMer":"N-arachidonyl-GABA","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A33514596","pert_iname":"N-benzylnaltrindole","canonical_smiles":"Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1ccccc1","inchi_key":"PSPANKCQVWSVHM-OSLYBJCVSA-N","compound_aliases":"n-benzylnaltrindole","NameAliasMer":"N-benzylnaltrindole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A61470182","pert_iname":"N-formylmethionylalanine","canonical_smiles":"CSCCC(NC=O)C(=O)NC(C)C(=O)O","inchi_key":"GBWVAAKKEIOROG-UHFFFAOYSA-N","compound_aliases":"n-formylmethionylalanine","is_touchstone":1,"pubchem_cid":"4363","chembl_id":"CHEMBL2130597","molregno":1402548,"PubChem_ID":4363,"pref_name":"N-FORMYLMETHIONYLALANINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"N-formylmethionylalanine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60060639","pert_iname":"methyllidocaine","canonical_smiles":"CC[N+](C)(CC)CC(=O)Nc1c(C)cccc1C","inchi_key":"HFRFLLYLVAKRMZ-UHFFFAOYSA-O","compound_aliases":"N-methyllidocaine-iodide","NameAliasMer":"methyllidocaine","MOAclue":"antiarrhythmic medication","mergeMOA":"antiarrhythmic medication","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93806173","pert_iname":"N-MPPP","canonical_smiles":"CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccccc1","inchi_key":"OVZWUDZIAAHNFG-HXUWFJFHSA-N","compound_aliases":"n-mppp","NameAliasMer":"N-MPPP","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41143549","pert_iname":"N20C","canonical_smiles":"NC(=O)CNCCC(c1ccccc1)c1ccccc1","inchi_key":"BYGXICRJQZKUPA-UHFFFAOYSA-N","compound_aliases":"N-20C","is_touchstone":1,"pubchem_cid":"6603827","chembl_id":"CHEMBL1255662","molregno":704641,"PubChem_ID":6603827,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"N20C","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A85234536","pert_iname":"BRD-A85234536","canonical_smiles":"OCC1OC(C(O)C1O)n2cnc3c(NC4CCCC4)ncnc23","inchi_key":"SQMWSBKSHWARHU-UHFFFAOYSA-N","compound_aliases":"N6-cyclopentyladenosine","NameAliasMer":"N6-cyclopentyladenosine","MOAclue":"Adenosine receptor agonist","mergeMOA":"Adenosine receptor agonist","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3; DAPK1; SLC29A1","mergeTargets":"ADORA1; ADORA2A; ADORA2B; ADORA3; DAPK1; SLC29A1","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Programmed Cell Death; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules"}
{"pert_id":"BRD-K83354763","pert_iname":"BRD-K83354763","canonical_smiles":"Cc1ccc(NCCCc2ccccc2)c(N)c1","inchi_key":"YMFNPBSZFWXMAD-UHFFFAOYSA-N","compound_aliases":"NFKB-activation-inhibitor-II","NameAliasMer":"NFKB-activation-inhibitor-II","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76600340","pert_iname":"BRD-K76600340","canonical_smiles":"OCc1cccnc1","inchi_key":"MVQVNTPHUGQQHK-UHFFFAOYSA-N","compound_aliases":"nicotinyl-alcohol-tartrate","NameAliasMer":"nicotinyl-alcohol-tartrate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59333713","pert_iname":"BRD-K59333713","canonical_smiles":"COC(=O)C1=C(C)NC(C)=C([C@H]1c1cccc(c1)[N+]([O-])=O)C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1","inchi_key":"SVJMLYUFVDMUHP-XIFFEERXSA-N","compound_aliases":"niguldipine-(S)-(+)","NameAliasMer":"niguldipine-(S)-(+)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88625236","pert_iname":"nonoxynol-9","canonical_smiles":"CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1","inchi_key":"FBWNMEQMRUMQSO-UHFFFAOYSA-N","compound_aliases":"NONOXYNOL-9","is_touchstone":1,"pubchem_cid":"72385","chembl_id":"CHEMBL1410","molregno":345872,"PubChem_ID":72385,"DrugBank_ID":"DB06804","pref_name":"NONOXYNOL 9","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"availability_type":2,"indication_class":"Spermaticide; Pharmaceutic Aid (wetting and/or solubilizing agent)","withdrawn_flag":0,"NameAliasMer":"nonoxynol-9","MOAclue":"Membrane integrity inhibitor","mergeMOA":"Membrane integrity inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A48349196","pert_iname":"BRD-A48349196","canonical_smiles":"CNCCCN1c2ccccc2S(=O)c2ccc(Cl)cc12","inchi_key":"XLXKFIZSUWGEEC-UHFFFAOYSA-N","compound_aliases":"nor-1-chlorpromazine","NameAliasMer":"nor-1-chlorpromazine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58901278","pert_iname":"BRD-K58901278","canonical_smiles":"CNCCCN1c2ccccc2Sc2ccc(Cl)cc12","inchi_key":"YHFXGBOUSIKGMZ-UHFFFAOYSA-N","compound_aliases":"nor-1-chlorpromazine","NameAliasMer":"nor-1-chlorpromazine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69458799","pert_iname":"BRD-K69458799","canonical_smiles":"CNCCCN1c2ccccc2S(=O)c2ccccc12","inchi_key":"CRUIFUVNTJOTFY-UHFFFAOYSA-N","compound_aliases":"nor-1-promazine","NameAliasMer":"nor-1-promazine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A65771317","pert_iname":"BRD-A65771317","canonical_smiles":"NCCCN1c2ccccc2S(=O)c2ccc(Cl)cc12","inchi_key":"YGJLHHBXRHEYRU-UHFFFAOYSA-N","compound_aliases":"nor-2-chlorpromazine","NameAliasMer":"nor-2-chlorpromazine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39981244","pert_iname":"BRD-K39981244","canonical_smiles":"NC[C@@H](O)c1ccc(O)c(O)c1","inchi_key":"SFLSHLFXELFNJZ-MRVPVSSYSA-N","compound_aliases":"norepinephrine","NameAliasMer":"norepinephrine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; DRD1; PAH; SLC18A1; SLC18A2","mergeTargets":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; DRD1; PAH; SLC18A1; SLC18A2","Ntar":12,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; Diseases of metabolism; Dopamine Neurotransmitter Release Cycle; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of amino acids and derivatives; Metabolism of proteins; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phenylalanine and tyrosine metabolism; Phenylalanine metabolism; Phenylketonuria; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Regulation of insulin secretion; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Signal Transduction; Signaling by GPCR; Surfactant metabolism; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K87349682","pert_iname":"BRD-K87349682","canonical_smiles":"NC[C@H](O)c1ccc(O)c(O)c1","inchi_key":"SFLSHLFXELFNJZ-QMMMGPOBSA-N","compound_aliases":"norepinephrine","NameAliasMer":"norepinephrine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; DRD1; PAH; SLC18A1; SLC18A2","mergeTargets":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; DRD1; PAH; SLC18A1; SLC18A2","Ntar":12,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; Diseases of metabolism; Dopamine Neurotransmitter Release Cycle; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of amino acids and derivatives; Metabolism of proteins; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phenylalanine and tyrosine metabolism; Phenylalanine metabolism; Phenylketonuria; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Regulation of insulin secretion; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Signal Transduction; Signaling by GPCR; Surfactant metabolism; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A91555231","pert_iname":"BRD-A91555231","canonical_smiles":"NCC(O)c1ccc(O)c(O)c1","inchi_key":"SFLSHLFXELFNJZ-UHFFFAOYSA-N","compound_aliases":"norepinephrine","NameAliasMer":"norepinephrine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; DRD1; PAH; SLC18A1; SLC18A2","mergeTargets":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; DRD1; PAH; SLC18A1; SLC18A2","Ntar":12,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; Diseases of metabolism; Dopamine Neurotransmitter Release Cycle; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of amino acids and derivatives; Metabolism of proteins; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phenylalanine and tyrosine metabolism; Phenylalanine metabolism; Phenylketonuria; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Regulation of insulin secretion; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Signal Transduction; Signaling by GPCR; Surfactant metabolism; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A39415247","pert_iname":"BRD-A39415247","canonical_smiles":"C[C@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C1CC[C@@]2(O)C#C","inchi_key":"VIKNJXKGJWUCNN-FOEMKWDFSA-N","compound_aliases":"norethisterone","NameAliasMer":"norethisterone","MOAclue":"Progesterone receptor agonist","mergeMOA":"Progesterone receptor agonist","t_gn_sym":"PGR","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K31460632","pert_iname":"BRD-K31460632","canonical_smiles":"C[C@H](N)Cc1cccc(c1)C(F)(F)F","inchi_key":"MLBHFBKZUPLWBD-ZETCQYMHSA-N","compound_aliases":"norfenfluramine","NameAliasMer":"norfenfluramine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A51916548","pert_iname":"BRD-A51916548","canonical_smiles":"CC(N)Cc1cccc(c1)C(F)(F)F","inchi_key":"MLBHFBKZUPLWBD-UHFFFAOYSA-N","compound_aliases":"norfenfluramine","NameAliasMer":"norfenfluramine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89272762","pert_iname":"NPPB","canonical_smiles":"OC(=O)c1cc(ccc1NCCCc1ccccc1)[N+]([O-])=O","inchi_key":"WBSMIPAMAXNXFS-UHFFFAOYSA-N","compound_aliases":"nppb","NameAliasMer":"NPPB","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68143200","pert_iname":"NSC-95397","canonical_smiles":"OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O","inchi_key":"MAASHDQFQDDECQ-UHFFFAOYSA-N","compound_aliases":"SA-792541","is_touchstone":1,"pubchem_cid":"262093","chembl_id":"CHEMBL429095","molregno":409286,"PubChem_ID":262093,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NSC-95397","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43449605","pert_iname":"oncrasin-1","canonical_smiles":"Clc1ccc(Cn2cc(C=O)c3ccccc23)cc1","inchi_key":"ZDRQMXCSSAPUMM-UHFFFAOYSA-N","compound_aliases":"ONCRASIN-1","NameAliasMer":"oncrasin-1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42805893","pert_iname":"AZD-9291","canonical_smiles":"COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12","inchi_key":"DUYJMQONPNNFPI-UHFFFAOYSA-N","compound_aliases":"osimertinib","NameAliasMer":"AZD-9291","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86940927","pert_iname":"BRD-K86940927","canonical_smiles":"[N-]=[N+]=Nc1ccc(CCN2CCN(CC2)c2cccc(C(F)(F)F)c2)cc1","inchi_key":"KBVQLEZNOLBMGH-UHFFFAOYSA-N","compound_aliases":"p-azido-PE-TFMPP","NameAliasMer":"p-azido-PE-TFMPP","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05677083","pert_iname":"PACOCF3","canonical_smiles":"CCCCCCCCCCCCCCCC(=O)C(F)(F)F","inchi_key":"MAHYXYTYTLCTQD-UHFFFAOYSA-N","compound_aliases":"PACOCF-3","NameAliasMer":"PACOCF3","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50817623","pert_iname":"pancuronium","canonical_smiles":"CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1","inchi_key":"GVEAYVLWDAFXET-XGHATYIMSA-N","compound_aliases":"pancuronium-br","is_touchstone":1,"pubchem_cid":"23641206","NameAliasMer":"pancuronium","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRNA1; CHRNA2","mergeTargets":"CHRNA1; CHRNA2","Ntar":2,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K28120222","pert_iname":"BRD-K28120222","canonical_smiles":"CC1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1","inchi_key":"KTEXNACQROZXEV-PVLRGYAZSA-N","compound_aliases":"parthenolide-(alternate-stereo)","NameAliasMer":"parthenolide-(alternate-stereo)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82823804","pert_iname":"PD-407824","canonical_smiles":"Oc1ccc2[nH]c3cc(c4C(=O)NC(=O)c4c3c2c1)-c1ccccc1","inchi_key":"IAUZTOZLTFSMIE-UHFFFAOYSA-N","compound_aliases":"SA-792987","is_touchstone":1,"pubchem_cid":"4369491","chembl_id":"CHEMBL214253","molregno":355217,"PubChem_ID":4369491,"DrugBank_ID":"DB04608","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PD-407824","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43966364","pert_iname":"BRD-K43966364","canonical_smiles":"CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(O)=O","inchi_key":"BPLBGHOLXOTWMN-MBNYWOFBSA-N","compound_aliases":"penicillin-v-potassium","NameAliasMer":"penicillin-v-potassium","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A93477898","pert_iname":"PETCM","canonical_smiles":"OC(Cc1ccncc1)C(Cl)(Cl)Cl","inchi_key":"NGTDJJKTGRNNAU-UHFFFAOYSA-N","compound_aliases":"petcm","is_touchstone":1,"pubchem_cid":"224859","NameAliasMer":"PETCM","MOAclue":"Caspase activator","mergeMOA":"Caspase activator","t_gn_sym":"CASP3","mergeTargets":"CASP3","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Degradation of the extracellular matrix; Extracellular matrix organization; Immune System; Intrinsic Pathway for Apoptosis; NADE modulates death signalling; Other interleukin signaling; Programmed Cell Death; Pyroptosis; Regulated Necrosis; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Stimulation of the cell death response by PAK-2p34; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K67844266","pert_iname":"MLN-4924","canonical_smiles":"NS(=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)n1ccc2c(N[C@H]3CCc4ccccc34)ncnc12","inchi_key":"MPUQHZXIXSTTDU-QXGSTGNESA-N","compound_aliases":"pevonedistat","NameAliasMer":"MLN-4924","MOAclue":"Nedd activating enzyme inhibitor","mergeMOA":"Nedd activating enzyme inhibitor","t_gn_sym":"NAE1; UBA3","mergeTargets":"NAE1; UBA3","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen processing: Ubiquitination & Proteasome degradation; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Dectin-1 mediated noncanonical NF-kB signaling; Immune System; Innate Immune System; Metabolism of proteins; NIK-->noncanonical NF-kB signaling; Neddylation; Post-translational protein modification; TNFR2 non-canonical NF-kB pathway"}
{"pert_id":"BRD-A66025870","pert_iname":"BRD-A66025870","canonical_smiles":"CC(Oc1ccccc1)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O","inchi_key":"NONJJLVGHLVQQM-JHXYUMNGSA-N","compound_aliases":"phenethicillin","NameAliasMer":"phenethicillin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A15079084","pert_iname":"BRD-A15079084","canonical_smiles":"CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3(O)CC(=CC2C4C(C)(C)C41OC(=O)C)CO","inchi_key":"PHEDXBVPIONUQT-UHFFFAOYSA-N","compound_aliases":"phorbol-12-myristate-13-acetate","NameAliasMer":"phorbol-12-myristate-13-acetate","MOAclue":"PKC activator","mergeMOA":"PKC activator","t_gn_sym":"CD4; KCNT2; PRKCA; TRPV4","mergeTargets":"CD4; KCNT2; PRKCA; TRPV4","Ntar":4,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Adaptive Immune System; Alpha-defensins; Antimicrobial peptides; Axon guidance; Beta-catenin independent WNT signaling; Binding and entry of HIV virion; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Clathrin-mediated endocytosis; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAG and IP3 signaling; Defensins; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disease; Disinhibition of SNARE formation; Downstream TCR signaling; EGFR Transactivation by Gastrin; Early Phase of HIV Life Cycle; Extracellular matrix organization; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Generation of second messenger molecules; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HIV Infection; HIV Life Cycle; Hemostasis; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Integration of energy metabolism; Intracellular signaling by second messengers; Ion channel transport; M Phase; Membrane Trafficking; Metabolism; Metabolism of RNA; Mitotic Prophase; Nef Mediated CD4 Down-regulation; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Opioid Signalling; Other interleukin signaling; PCP/CE pathway; PD-1 signaling; PLC beta mediated events; Phosphorylation of CD3 and TCR zeta chains; Platelet activation, signaling and aggregation; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; ROBO receptors bind AKAP5; Regulation of KIT signaling; Regulation of insulin secretion; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; SHC1 events in ERBB2 signaling; Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Interleukins; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Stimuli-sensing channels; Syndecan interactions; TCR signaling; TRP channels; The phototransduction cascade; The role of Nef in HIV-1 replication and disease pathogenesis; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Transport of small molecules; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; Visual phototransduction; Vpu mediated degradation of CD4; WNT5A-dependent internalization of FZD4"}
{"pert_id":"BRD-K68873215","pert_iname":"BRD-K68873215","canonical_smiles":"CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](N2C1=O)c5ccc(OC)cc5","inchi_key":"XWBJKKIHTRCECR-IRLDBZIGSA-N","compound_aliases":"phosphodiesterase-V-inhibitor-II","NameAliasMer":"phosphodiesterase-V-inhibitor-II","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE5A","mergeTargets":"PDE5A","Ntar":1,"isLAD":false,"Target_pathway":"Hemostasis; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; cGMP effects"}
{"pert_id":"BRD-K99498722","pert_iname":"NPI-2358","canonical_smiles":"CC(C)(C)c1[nH]cnc1C=c1/[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O","inchi_key":"UNRCMCRRFYFGFX-TYPNBTCFSA-N","compound_aliases":"plinabulin","NameAliasMer":"NPI-2358","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60507178","pert_iname":"BRD-K60507178","canonical_smiles":"COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@@H](COC2=O)[C@@H](O)c2cc3OCOc3cc12","inchi_key":"YJGVMLPVUAXIQN-YFMMTPMMSA-N","compound_aliases":"podophyllotoxin","NameAliasMer":"podophyllotoxin","MOAclue":"Microtubule inhibitor; Tubulin inhibitor","mergeMOA":"Microtubule inhibitor; Tubulin inhibitor","t_gn_sym":"CASP3; IGF1R; STMN4; TOP2A; TUBA4A; TUBB","mergeTargets":"CASP3; IGF1R; STMN4; TOP2A; TUBA4A; TUBB","Ntar":6,"isLAD":true,"Target_pathway":"AURKA Activation by TPX2; Activation of caspases through apoptosome-mediated cleavage; Anchoring of the basal body to the plasma membrane; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Degradation of the extracellular matrix; Disease; ESR-mediated signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; Formation of tubulin folding intermediates by CCT/TriC; G0 and Early G1; G2/M Transition; Hemostasis; IGF1R signaling cascade; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Innate Immune System; Intrinsic Pathway for Apoptosis; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NADE modulates death signalling; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Other interleukin signaling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Programmed Cell Death; Protein folding; Pyroptosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of PLK1 Activity at G2/M Transition; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; SHC-related events triggered by IGF1R; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Sealing of the nuclear envelope (NE) by ESCRT-III; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Stimulation of the cell death response by PAK-2p34; Transcription of E2F targets under negative control by DREAM complex; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K47869605","pert_iname":"BRD-K47869605","canonical_smiles":"COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)[C@@H](O)c2cc3OCOc3cc12","inchi_key":"YJGVMLPVUAXIQN-XVVDYKMHSA-N","compound_aliases":"podophyllotoxin","NameAliasMer":"podophyllotoxin","MOAclue":"Microtubule inhibitor; Tubulin inhibitor","mergeMOA":"Microtubule inhibitor; Tubulin inhibitor","t_gn_sym":"CASP3; IGF1R; STMN4; TOP2A; TUBA4A; TUBB","mergeTargets":"CASP3; IGF1R; STMN4; TOP2A; TUBA4A; TUBB","Ntar":6,"isLAD":true,"Target_pathway":"AURKA Activation by TPX2; Activation of caspases through apoptosome-mediated cleavage; Anchoring of the basal body to the plasma membrane; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Degradation of the extracellular matrix; Disease; ESR-mediated signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; Formation of tubulin folding intermediates by CCT/TriC; G0 and Early G1; G2/M Transition; Hemostasis; IGF1R signaling cascade; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Innate Immune System; Intrinsic Pathway for Apoptosis; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NADE modulates death signalling; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Other interleukin signaling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Programmed Cell Death; Protein folding; Pyroptosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of PLK1 Activity at G2/M Transition; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; SHC-related events triggered by IGF1R; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Sealing of the nuclear envelope (NE) by ESCRT-III; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Stimulation of the cell death response by PAK-2p34; Transcription of E2F targets under negative control by DREAM complex; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-A16746338","pert_iname":"BRD-A16746338","canonical_smiles":"COc1cc(cc(OC)c1OC)C1C2C(COC2=O)C(O)c2cc3OCOc3cc12","inchi_key":"YJGVMLPVUAXIQN-UHFFFAOYSA-N","compound_aliases":"podophyllotoxin","NameAliasMer":"podophyllotoxin","MOAclue":"Microtubule inhibitor; Tubulin inhibitor","mergeMOA":"Microtubule inhibitor; Tubulin inhibitor","t_gn_sym":"CASP3; IGF1R; STMN4; TOP2A; TUBA4A; TUBB","mergeTargets":"CASP3; IGF1R; STMN4; TOP2A; TUBA4A; TUBB","Ntar":6,"isLAD":true,"Target_pathway":"AURKA Activation by TPX2; Activation of caspases through apoptosome-mediated cleavage; Anchoring of the basal body to the plasma membrane; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Degradation of the extracellular matrix; Disease; ESR-mediated signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; Formation of tubulin folding intermediates by CCT/TriC; G0 and Early G1; G2/M Transition; Hemostasis; IGF1R signaling cascade; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Innate Immune System; Intrinsic Pathway for Apoptosis; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NADE modulates death signalling; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Other interleukin signaling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Programmed Cell Death; Protein folding; Pyroptosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of PLK1 Activity at G2/M Transition; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; SHC-related events triggered by IGF1R; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Sealing of the nuclear envelope (NE) by ESCRT-III; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Stimulation of the cell death response by PAK-2p34; Transcription of E2F targets under negative control by DREAM complex; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-A94523291","pert_iname":"BRD-A94523291","canonical_smiles":"C[C@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@]34C)C1CC[C@]2(O)C(=O)COP(O)(O)=O","inchi_key":"JDOZJEUDSLGTLU-YDAVOWJHSA-N","compound_aliases":"prednisolone-sodium-phosphate","NameAliasMer":"prednisolone-sodium-phosphate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09907482","pert_iname":"BRD-K09907482","canonical_smiles":"Brc1ccc(OCc2ccccc2Br)c(/C=C3/SC(=S)NC3=O)c1","inchi_key":"HXNBAOLVPAWYLT-OVCLIPMQSA-N","compound_aliases":"PRL-3-inhibitor-I","NameAliasMer":"PRL-3-inhibitor-I","MOAclue":"Tyrosine phosphatase inhibitor","mergeMOA":"Tyrosine phosphatase inhibitor","t_gn_sym":"PTP4A3","mergeTargets":"PTP4A3","Ntar":1,"isLAD":false}
{"pert_id":"BRD-K92830582","pert_iname":"BRD-K92830582","canonical_smiles":"CC(C)NC[C@@H](O)COc1cccc2ccccc12","inchi_key":"AQHHHDLHHXJYJD-CQSZACIVSA-N","compound_aliases":"propranolol-(R)","NameAliasMer":"propranolol-(R)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11451237","pert_iname":"BRD-K11451237","canonical_smiles":"C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@H]4CCC3=C2)c2ccc(=O)oc2)[C@H](O)[C@H](O)[C@H]1O","inchi_key":"MYEJFUXQJGHEQK-HFOPPTGSSA-N","compound_aliases":"proscillaridin-a","NameAliasMer":"proscillaridin-a","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04010869","pert_iname":"prostaglandin-a1","canonical_smiles":"CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O","inchi_key":"BGKHCLZFGPIKKU-LDDQNKHRSA-N","compound_aliases":"PROSTAGLANDIN-A1","is_touchstone":1,"pubchem_cid":"5281912","chembl_id":"CHEMBL1084644","molregno":631368,"PubChem_ID":5281912,"pref_name":"PROSTAGLANDIN A1","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"prostaglandin-a1","MOAclue":"HSP inducer; NFkB pathway inhibitor","mergeMOA":"HSP inducer; NFkB pathway inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82865713","pert_iname":"prostaglandin-b2","canonical_smiles":"CCCCC[C@H](O)/C=C/C1=C(C/C=CCCCC(=O)O)C(=O)CC1","inchi_key":"PRFXRIUZNKLRHM-HKVRTXJWSA-N","compound_aliases":"PROSTAGLANDIN-B2","is_touchstone":1,"pubchem_cid":"5280881","chembl_id":"CHEMBL1901620","molregno":1242191,"PubChem_ID":5280881,"DrugBank_ID":"DB02304","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"prostaglandin-b2","MOAclue":"cAMP inhibitor","mergeMOA":"cAMP inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48099440","pert_iname":"BRD-K48099440","canonical_smiles":"CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O","inchi_key":"GMVPRGQOIOIIMI-DODZYUBVSA-N","compound_aliases":"prostaglandin-e1","NameAliasMer":"prostaglandin-e1","MOAclue":"Prostanoid receptor agonist","mergeMOA":"Prostanoid receptor agonist","t_gn_sym":"CATSPER1; CATSPER2; CATSPER3; CATSPER4; PTGDR; PTGER1; PTGER2; PTGER4; PTGIR","mergeTargets":"CATSPER1; CATSPER2; CATSPER3; CATSPER4; PTGDR; PTGER1; PTGER2; PTGER4; PTGIR","Ntar":9,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; Fertilization; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Platelet homeostasis; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; Reproduction; Signal Transduction; Signaling by GPCR; Sperm Motility And Taxes"}
{"pert_id":"BRD-K02581333","pert_iname":"BRD-K02581333","canonical_smiles":"CC(C)(c1ccc(NS(=O)(=O)C(F)(F)F)cc1)c2ccc(cc2)C(C)(C)c3cccc(NS(=O)(=O)C(F)(F)F)c3","inchi_key":"PIZLBWAGTLRMSK-UHFFFAOYSA-N","compound_aliases":"protein-tyrosine-phosphatase-inhibitor-IV","NameAliasMer":"protein-tyrosine-phosphatase-inhibitor-IV","MOAclue":"Tyrosine phosphatase inhibitor","mergeMOA":"Tyrosine phosphatase inhibitor","t_gn_sym":"PTPN1; PTPN11","mergeTargets":"PTPN1; PTPN11","Ntar":2,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FRS2 and FRS3; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Adaptive Immune System; Axon guidance; CTLA4 inhibitory signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; FLT3 Signaling; FLT3 signaling in disease; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; GAB1 signalosome; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-20 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-37 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MECP2 regulates neuronal receptors and channels; MET activates PTPN11; MyD88-independent TLR4 cascade; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; PD-1 signaling; PECAM1 interactions; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTK6 Down-Regulation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Prolactin receptor signaling; RAF-independent MAPK1/3 activation; RET signaling; RNA Polymerase II Transcription; Regulation of IFNA signaling; Regulation of IFNG signaling; Regulation of RUNX1 Expression and Activity; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signal regulatory protein family interactions; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Leptin; Signaling by MET; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGF; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Spry regulation of FGF signaling; TRIF(TICAM1)-mediated TLR4 signaling; Tie2 Signaling; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional regulation by RUNX1"}
{"pert_id":"BRD-K20672254","pert_iname":"pyrantel-pamoate","canonical_smiles":"CN1CCCN=C1C=Cc1cccs1","inchi_key":"YSAUAVHXTIETRK-AATRIKPKSA-N","compound_aliases":"pyrantel-tartrate","NameAliasMer":"pyrantel-pamoate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10016611","pert_iname":"BRD-K10016611","canonical_smiles":"CN1C=CC=CC1=C/N=O","inchi_key":"JBKPUQTUERUYQE-VOTSOKGWSA-N","compound_aliases":"pyridine-2-aldoxime","NameAliasMer":"pyridine-2-aldoxime","MOAclue":"Acetylcholinesterase inhibitor","mergeMOA":"Acetylcholinesterase inhibitor","t_gn_sym":"ACHE; BCHE","mergeTargets":"ACHE; BCHE","Ntar":2,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K36162096","pert_iname":"BRD-K36162096","canonical_smiles":"OC(=O)c1ccnc(c1)C(=O)O","inchi_key":"MJIVRKPEXXHNJT-UHFFFAOYSA-N","compound_aliases":"pyridine-2,4-dicarboxylic-acid","NameAliasMer":"pyridine-2,4-dicarboxylic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13261168","pert_iname":"LY-16350","canonical_smiles":"CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@@H]12","inchi_key":"TUFADSGTJUOBEH-ZWNOBZJWSA-N","compound_aliases":"quinelorane","NameAliasMer":"LY-16350","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"DRD3","mergeTargets":"DRD3","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K26548821","pert_iname":"BRD-K26548821","canonical_smiles":"CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@@H]12","inchi_key":"FTSUPYGMFAPCFZ-ZWNOBZJWSA-N","compound_aliases":"quinpirol-(-)","NameAliasMer":"quinpirol-(-)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13544237","pert_iname":"BRD-K13544237","canonical_smiles":"CCCN1CCc2cccc-3c2[C@H]1Cc4ccc(O)c(O)c43","inchi_key":"BTGAJCKRXPNBFI-OAHLLOKOSA-N","compound_aliases":"r(-)-propylnorapomorphine","NameAliasMer":"r(-)-propylnorapomorphine","MOAclue":"Dopamine receptor agonist; TRPA1 modulator","mergeMOA":"Dopamine receptor agonist; TRPA1 modulator","t_gn_sym":"DRD1; DRD3","mergeTargets":"DRD1; DRD3","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K65331431","pert_iname":"retinyl","canonical_smiles":"CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C","inchi_key":"QGNJRVVDBSJHIZ-QHLGVNSISA-N","compound_aliases":"retinyl-acetate","NameAliasMer":"retinyl","MOAclue":"vitamin analog","mergeMOA":"vitamin analog","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46678324","pert_iname":"BRD-K46678324","canonical_smiles":"Clc1cc(Cl)c(NC(=O)Nc2ccncc2)c(Cl)c1","inchi_key":"GBOKNHVRVRMECW-UHFFFAOYSA-N","compound_aliases":"RHO-kinase-inhibitor-II","NameAliasMer":"RHO-kinase-inhibitor-II","MOAclue":"Rho associated kinase inhibitor","mergeMOA":"Rho associated kinase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23875128","pert_iname":"BRD-K23875128","canonical_smiles":"c1[nH]c2ccccc2c1c3ccncc3","inchi_key":"LLJRXVHJOJRCSM-UHFFFAOYSA-N","compound_aliases":"RHO-kinase-inhibitor-III[rockout]","NameAliasMer":"RHO-kinase-inhibitor-III[rockout]","MOAclue":"Rho associated kinase inhibitor","mergeMOA":"Rho associated kinase inhibitor","t_gn_sym":"IMPDH2; ROCK1","mergeTargets":"IMPDH2; ROCK1","Ntar":2,"isLAD":false,"Target_pathway":"Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; Developmental Biology; Disease; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; G alpha (12/13) signalling events; GPCR downstream signalling; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of nucleotides; Nervous system development; Neutrophil degranulation; Nucleobase biosynthesis; Potential therapeutics for SARS; Programmed Cell Death; Purine ribonucleoside monophosphate biosynthesis; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate ROCKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RND3 GTPase cycle; SARS-CoV Infections; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K75516118","pert_iname":"BRD-K75516118","canonical_smiles":"COc1ccc(cc1OC1CCCC1)[C@@H]1CNC(=O)C1","inchi_key":"HJORMJIFDVBMOB-LBPRGKRZSA-N","compound_aliases":"rolipram-R(-)","NameAliasMer":"rolipram-R(-)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65856711","pert_iname":"BRD-K65856711","canonical_smiles":"COc1ccc(cc1OC1CCCC1)[C@H]1CNC(=O)C1","inchi_key":"HJORMJIFDVBMOB-GFCCVEGCSA-N","compound_aliases":"rolipram-S(+)","NameAliasMer":"rolipram-S(+)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29983336","pert_iname":"BRD-K29983336","canonical_smiles":"COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1","inchi_key":"UYMSIPINLJNNOU-UHFFFAOYSA-N","compound_aliases":"rondual-kinase-inhibitor","NameAliasMer":"rondual-kinase-inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81855038","pert_iname":"roxatidine","canonical_smiles":"CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1","inchi_key":"SMTZFNFIKUPEJC-UHFFFAOYSA-N","compound_aliases":"roxatidine-acetate","NameAliasMer":"roxatidine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH2","mergeTargets":"HRH2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A49906757","pert_iname":"BRD-A49906757","canonical_smiles":"C[N+]1([O-])[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1","inchi_key":"GSYQNAMOFFWAPF-PPOBMCMBSA-N","compound_aliases":"scopolamine-n-oxide","NameAliasMer":"scopolamine-n-oxide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21361524","pert_iname":"KPT-330","canonical_smiles":"FC(F)(F)c1cc(cc(c1)C(F)(F)F)-c1ncn(C=C/C(=O)NNc2cnccn2)n1","inchi_key":"DEVSOMFAQLZNKR-RJRFIUFISA-N","compound_aliases":"selinexor","NameAliasMer":"KPT-330","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A47364545","pert_iname":"BRD-A47364545","canonical_smiles":"C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C","inchi_key":"LGQCVMYAEFTEFN-VUOHQMJNSA-N","compound_aliases":"SK&F-10047-(+)","NameAliasMer":"SK&F-10047-(+)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84798689","pert_iname":"BRD-K84798689","canonical_smiles":"Cc1c2c(oc1S(O)(=O)=O)-c1ccc3c(CCCC3(C)C)c1C(=O)C2=O","inchi_key":"UJCACMLMPLLRGW-UHFFFAOYSA-N","compound_aliases":"sodium-tanshinone-ii-a-sulfonate","NameAliasMer":"sodium-tanshinone-ii-a-sulfonate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96659869","pert_iname":"BRD-K96659869","canonical_smiles":"CC(=O)N[C@@H](CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O","inchi_key":"GUCKKCMJTSNWCU-RQJHMYQMSA-N","compound_aliases":"spaglumic-acid","NameAliasMer":"spaglumic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58499478","pert_iname":"SPB02137","canonical_smiles":"Clc1ccc(cc1)C(=O)NNC(=O)c2csc(n2)c3cccs3","inchi_key":"ULSMZGGENQYXHL-UHFFFAOYSA-N","compound_aliases":"SPB-02137","is_touchstone":0,"pubchem_cid":"2743956","chembl_id":"CHEMBL1865706","molregno":1206277,"PubChem_ID":2743956,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SPB02137","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99532291","pert_iname":"SPB02303","canonical_smiles":"Cc1nc(cs1)C(=O)NNC(=O)c2ccc(Cl)cc2","inchi_key":"KTAHAIAPBLGIOT-UHFFFAOYSA-N","compound_aliases":"SPB-02303","is_touchstone":0,"pubchem_cid":"2744062","chembl_id":"CHEMBL1467989","molregno":891873,"PubChem_ID":2744062,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SPB02303","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50495309","pert_iname":"BRD-K50495309","canonical_smiles":"COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC","inchi_key":"DMWVGXGXHPOEPT-UHFFFAOYSA-N","compound_aliases":"SRC-kinase-inhibitor-I","NameAliasMer":"SRC-kinase-inhibitor-I","MOAclue":"SRC inhibitor","mergeMOA":"SRC inhibitor","t_gn_sym":"CSK; LCK; RIPK2","mergeTargets":"CSK; LCK; RIPK2","Ntar":3,"isLAD":false,"Target_pathway":"Adaptive Immune System; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CTLA4 inhibitory signaling; Cell surface interactions at the vascular wall; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Death Receptor Signalling; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; FLT3 Signaling; FLT3 signaling through SRC family kinases; GAB1 signalosome; GPVI-mediated activation cascade; Generation of second messenger molecules; HIV Infection; Hemostasis; Host Interactions of HIV factors; Immune System; Infectious disease; Innate Immune System; Integrin signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Intracellular signaling by second messengers; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NOD1/2 Signaling Pathway; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Ovarian tumor domain proteases; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; RAF/MAP kinase cascade; RHO GTPase cycle; RHOH GTPase cycle; Regulation of KIT signaling; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Translocation of ZAP-70 to Immunological synapse; activated TAK1 mediates p38 MAPK activation; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K97330509","pert_iname":"BRD-K97330509","canonical_smiles":"COc1ccc2c(cc(C)c3nnc(SCC(=O)Nc4cccc(c4)C(=O)C)n32)c1","inchi_key":"YDQTWBQMVSTLRU-UHFFFAOYSA-N","compound_aliases":"SRC-kinase-inhibitor-II","NameAliasMer":"SRC-kinase-inhibitor-II","MOAclue":"SRC inhibitor","mergeMOA":"SRC inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40853697","pert_iname":"BRD-K40853697","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)OCC(=O)Nc1ccc(C(O)=O)c(O)c1","inchi_key":"HWNUSGNZBAISFM-UHFFFAOYSA-N","compound_aliases":"STAT3-inhibitor-VI","NameAliasMer":"STAT3-inhibitor-VI","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66763349","pert_iname":"STOCK1S-03920","canonical_smiles":"[O-][N+](=O)c1cccc(/C=C(C#N)/c2nc3ccccc3[nH]2)c1","inchi_key":"BMVPYKZTAYDWTM-XYOKQWHBSA-N","compound_aliases":"STOCK-1S-03920","is_touchstone":0,"pubchem_cid":"5286534","chembl_id":"CHEMBL114935","molregno":190806,"PubChem_ID":5286534,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"STOCK1S-03920","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54729176","pert_iname":"BRD-K54729176","canonical_smiles":"ONC(=O)CCCCCCC(=O)NO","inchi_key":"IDQPVOFTURLJPT-UHFFFAOYSA-N","compound_aliases":"suberoyl-bis-hydroxamic-acid","NameAliasMer":"suberoyl-bis-hydroxamic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11215326","pert_iname":"E-7438","canonical_smiles":"CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1","inchi_key":"NSQSAUGJQHDYNO-UHFFFAOYSA-N","compound_aliases":"tazemetostat","NameAliasMer":"E-7438","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50002132","pert_iname":"TBEP","canonical_smiles":"CC[n+]1ccccc1Br","inchi_key":"DHNFNQBENYFUAK-UHFFFAOYSA-N","compound_aliases":"tbep","is_touchstone":0,"pubchem_cid":"2736301","NameAliasMer":"TBEP","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05977823","pert_iname":"tenovins","canonical_smiles":"CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1","inchi_key":"WOWJIWFCOPZFGV-UHFFFAOYSA-N","compound_aliases":"tenovin-1","NameAliasMer":"tenovins","MOAclue":"SIRT inhibitor; TP53 activator","mergeMOA":"SIRT inhibitor; TP53 activator","t_gn_sym":"SIRT1; SIRT2","mergeTargets":"SIRT1; SIRT2","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Epigenetic regulation of gene expression; FOXO-mediated transcription; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Initiation of Nuclear Envelope (NE) Reformation; M Phase; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Negative epigenetic regulation of rRNA expression; Nuclear Envelope (NE) Reassembly; RNA Polymerase II Transcription; Regulation of FOXO transcriptional activity by acetylation; Regulation of HSF1-mediated heat shock response; SIRT1 negatively regulates rRNA expression"}
{"pert_id":"BRD-A64228451","pert_iname":"terreic-acid","canonical_smiles":"CC1C(=O)[C@H]2O[C@H]2C(=O)C1=O","inchi_key":"NYFMSQHOGRWGFD-OOEDRKFMSA-N","compound_aliases":"terreic-acid-(-)","NameAliasMer":"terreic-acid","MOAclue":"BTK inhibitor","mergeMOA":"BTK inhibitor","t_gn_sym":"BTK","mergeTargets":"BTK","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Class I MHC mediated antigen processing & presentation; DAP12 interactions; DAP12 signaling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; ER-Phagosome pathway; FCERI mediated Ca+2 mobilization; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (q) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; GPCR downstream signalling; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; MyD88 deficiency (TLR2/4); MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Parasite infection; RHO GTPase Effectors; RHO GTPases Activate WASPs and WAVEs; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by the B Cell Receptor (BCR); Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-A42831637","pert_iname":"BRD-A42831637","canonical_smiles":"CCCCCc1cc(O)c2C3C=C(CC[C@H]3C(C)(C)Oc2c1)C(=O)O","inchi_key":"YOVRGSHRZRJTLZ-OEMAIJDKSA-N","compound_aliases":"tetrahydrocannabinol-7-oic-acid","NameAliasMer":"tetrahydrocannabinol-7-oic-acid","MOAclue":"Anti-inflammatory; Cannabinoid metabolite","mergeMOA":"Anti-inflammatory; Cannabinoid metabolite","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A28856712","pert_iname":"tetryzoline","canonical_smiles":"C1CN=C(N1)C1CCCc2ccccc12","inchi_key":"BYJAVTDNIXVSPW-UHFFFAOYSA-N","compound_aliases":"tetrahydrozoline","NameAliasMer":"tetryzoline","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79382620","pert_iname":"BRD-K79382620","canonical_smiles":"CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)Nc1cccc2ncccc12","inchi_key":"PUQVAXDZGUENDK-BEVDRBHNSA-N","compound_aliases":"TH02453-036-P1","NameAliasMer":"TH02453-036-P1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26619122","pert_iname":"BRD-K26619122","canonical_smiles":"COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](NC(C)=O)c3cc(=O)c(SC)ccc3-c2c1OC","inchi_key":"LEQAKWQJCITZNK-AXHKHJLKSA-N","compound_aliases":"thiocolchicoside","NameAliasMer":"thiocolchicoside","MOAclue":"GABA receptor antagonist","mergeMOA":"GABA receptor antagonist","t_gn_sym":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GLRA1; GLRB; TNFSF11","mergeTargets":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GLRA1; GLRB; TNFSF11","Ntar":18,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; GABA receptor activation; Immune System; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway; TNFR2 non-canonical NF-kB pathway; TNFs bind their physiological receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A11605036","pert_iname":"BRD-A11605036","canonical_smiles":"COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3CCC(NC(=O)C)c4cc(=O)c(SC)ccc4-c3c1OC","inchi_key":"LEQAKWQJCITZNK-MSQQGMGVSA-N","compound_aliases":"thiocolchicoside","NameAliasMer":"thiocolchicoside","MOAclue":"GABA receptor antagonist","mergeMOA":"GABA receptor antagonist","t_gn_sym":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GLRA1; GLRB; TNFSF11","mergeTargets":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GLRA1; GLRB; TNFSF11","Ntar":18,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; GABA receptor activation; Immune System; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway; TNFR2 non-canonical NF-kB pathway; TNFs bind their physiological receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A92800748","pert_iname":"BRD-A92800748","canonical_smiles":"COc1ccc2cc(ccc2c1)-c1nc([nH]c1-c1ccncc1)-c1ccc(cc1)S(C)=O","inchi_key":"SINQIEAULQKUPD-UHFFFAOYSA-N","compound_aliases":"tie2-kinase-inhibitor","NameAliasMer":"tie2-kinase-inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49119234","pert_iname":"TMPH","canonical_smiles":"CCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1","inchi_key":"PWWKJRFUJIFGGD-UHFFFAOYSA-N","compound_aliases":"tmph","is_touchstone":0,"pubchem_cid":"17250","NameAliasMer":"TMPH","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50311478","pert_iname":"BRD-K50311478","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)CCl","inchi_key":"MQUQNUAYKLCRME-MRXNPFEDSA-N","compound_aliases":"tosyl-phenylalanyl-chloromethyl-ketone","NameAliasMer":"tosyl-phenylalanyl-chloromethyl-ketone","MOAclue":"Chymotrypsin inhibitor","mergeMOA":"Chymotrypsin inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10136726","pert_iname":"BRD-K10136726","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H](CCCCN)C(=O)CCl","inchi_key":"RDFCSSHDJSZMTQ-CYBMUJFWSA-N","compound_aliases":"tosyllysyl-chloromethyl-ketone","NameAliasMer":"tosyllysyl-chloromethyl-ketone","MOAclue":"Chymotrypsin inhibitor","mergeMOA":"Chymotrypsin inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41708980","pert_iname":"BRD-K41708980","canonical_smiles":"CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@H](O)C[C@]3(C)[C@]2(O1)C(=O)CO","inchi_key":"YNDXUCZADRHECN-MUQQULFASA-N","compound_aliases":"triamcinolone-acetonide","NameAliasMer":"triamcinolone-acetonide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A92439610","pert_iname":"BRD-A92439610","canonical_smiles":"CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","inchi_key":"YNDXUCZADRHECN-BPHAHLGOSA-N","compound_aliases":"triamcinolone-acetonide","NameAliasMer":"triamcinolone-acetonide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68202742","pert_iname":"BRD-K68202742","canonical_smiles":"C[C@H](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C","inchi_key":"RTKIYFITIVXBLE-QEQCGCAPSA-N","compound_aliases":"trichostatin-a","NameAliasMer":"trichostatin-a","MOAclue":"HDAC inhibitor; CDK activator; ID1 inhibitor","mergeMOA":"HDAC inhibitor; CDK activator; ID1 inhibitor","t_gn_sym":"HDAC1; HDAC10; HDAC2; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9","mergeTargets":"HDAC1; HDAC10; HDAC2; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9","Ntar":10,"isLAD":true,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aggrephagy; Association of TriC/CCT with target proteins during biosynthesis; Autophagy; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HSF1 activation; Heme signaling; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Late endosomal microautophagy; Loss of MECP2 binding ability to 5mC-DNA; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; M Phase; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Protein folding; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; RUNX2 regulates osteoblast differentiation; RUNX3 regulates p14-ARF; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of lipid metabolism by PPARalpha; Repression of WNT target genes; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Selective autophagy; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-A19037878","pert_iname":"BRD-A19037878","canonical_smiles":"CC(C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C","inchi_key":"RTKIYFITIVXBLE-WKWSCTOISA-N","compound_aliases":"trichostatin-a","NameAliasMer":"trichostatin-a","MOAclue":"HDAC inhibitor; CDK activator; ID1 inhibitor","mergeMOA":"HDAC inhibitor; CDK activator; ID1 inhibitor","t_gn_sym":"HDAC1; HDAC10; HDAC2; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9","mergeTargets":"HDAC1; HDAC10; HDAC2; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9","Ntar":10,"isLAD":true,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aggrephagy; Association of TriC/CCT with target proteins during biosynthesis; Autophagy; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HSF1 activation; Heme signaling; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Late endosomal microautophagy; Loss of MECP2 binding ability to 5mC-DNA; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; M Phase; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Protein folding; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; RUNX2 regulates osteoblast differentiation; RUNX3 regulates p14-ARF; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of lipid metabolism by PPARalpha; Repression of WNT target genes; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Selective autophagy; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K36851334","pert_iname":"TRIM","canonical_smiles":"FC(F)(F)c1ccccc1-n1ccnc1","inchi_key":"WZBWBNCQUTXYEL-UHFFFAOYSA-N","compound_aliases":"trim","NameAliasMer":"TRIM","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38310698","pert_iname":"BRD-K38310698","canonical_smiles":"CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(=O)C)N(C)C)[C@@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(=O)C","inchi_key":"LQCLVBQBTUVCEQ-QTFUVMRISA-N","compound_aliases":"troleandomycin","NameAliasMer":"troleandomycin","t_gn_sym":"NR1I2","mergeTargets":"NR1I2","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-A84389633","pert_iname":"BRD-A84389633","canonical_smiles":"CN1C2CCC1CC(C2)OC(=O)c1cc(C)cc(C)c1","inchi_key":"HDDNYFLPWFSBLN-UHFFFAOYSA-N","compound_aliases":"tropanyl-3,5-dimethylbenzoate","NameAliasMer":"tropanyl-3,5-dimethylbenzoate","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03763695","pert_iname":"TUL_XIX002","canonical_smiles":"Cc1cncc2cccc(c12)S(=O)(=O)N[C@@H]3CCNC3","inchi_key":"ILEDKNBEZITSIP-GFCCVEGCSA-N","compound_aliases":"TUL-XIX002","is_touchstone":0,"pubchem_cid":"53245449","NameAliasMer":"TUL_XIX002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03073752","pert_iname":"TUL_XIX003","canonical_smiles":"Cc1cncc2cccc(c12)S(=O)(=O)N3CC[C@H](N)C3","inchi_key":"LEVLNVWBEBXEIX-LBPRGKRZSA-N","compound_aliases":"TUL-XIX003","NameAliasMer":"TUL_XIX003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09085930","pert_iname":"TUL_XX087","canonical_smiles":"CCc1cncc2cccc(c12)S(=O)(=O)N3CCCNCC3","inchi_key":"AZCPHIJXTJGNPK-UHFFFAOYSA-N","compound_aliases":"TUL-XX087","is_touchstone":0,"pubchem_cid":"22121918","NameAliasMer":"TUL_XX087","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58466974","pert_iname":"TUL_XXI035","canonical_smiles":"CC(=O)NC[C@H]1C[C@H](CN1)N(C(C)=O)S(=O)(=O)c1cccc2cncc(C)c12","inchi_key":"HTNPXDPYAJYFGL-IAGOWNOFSA-N","compound_aliases":"TUL-XXI035","is_touchstone":0,"pubchem_cid":"54596134","NameAliasMer":"TUL_XXI035","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41996876","pert_iname":"tyrphostin-1","canonical_smiles":"COc1ccc(C=C(C#N)C#N)cc1","inchi_key":"UOHFCPXBKJPCAD-UHFFFAOYSA-N","compound_aliases":"TYRPHOSTIN-1","is_touchstone":1,"pubchem_cid":"2063","chembl_id":"CHEMBL77456","molregno":122080,"PubChem_ID":2063,"pref_name":"TYRPHOSTIN 1","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tyrphostin-1","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K47943470","pert_iname":"tyrphostin-51","canonical_smiles":"NC(=C(C#N)C#N)/C(=C/c1cc(O)c(O)c(O)c1)/C#N","inchi_key":"JKNOYWVMHPMBEL-UNXLUWIOSA-N","compound_aliases":"TYRPHOSTIN-51","is_touchstone":1,"pubchem_cid":"5328807","chembl_id":"CHEMBL78257","molregno":121894,"PubChem_ID":5328807,"pref_name":"TYRPHOSTIN 51","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tyrphostin-51","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40255344","pert_iname":"tyrphostin-A9","canonical_smiles":"CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C","inchi_key":"MZOPWQKISXCCTP-UHFFFAOYSA-N","compound_aliases":"TYRPHOSTIN-A9","is_touchstone":1,"pubchem_cid":"5614","chembl_id":"CHEMBL78150","molregno":122984,"PubChem_ID":5614,"pref_name":"TYRPHOSTIN A9","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tyrphostin-A9","MOAclue":"Protein tyrosine kinase inhibitor; Tyrosine kinase inhibitor","mergeMOA":"Protein tyrosine kinase inhibitor; Tyrosine kinase inhibitor","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K01192156","pert_iname":"BRD-K01192156","canonical_smiles":"NC(=C(C#N)C#N)/C(=C/c1ccc(O)cc1)/C#N","inchi_key":"DXVJRTIPBNBLLB-BJMVGYQFSA-N","compound_aliases":"tyrphostin-AG-112","NameAliasMer":"tyrphostin-AG-112","MOAclue":"Protein tyrosine kinase inhibitor","mergeMOA":"Protein tyrosine kinase inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K67506692","pert_iname":"BRD-K67506692","canonical_smiles":"Oc1cc(C=C(C#N)C#N)ccc1[N+](=O)[O-]","inchi_key":"DUQADSPERJRQBW-UHFFFAOYSA-N","compound_aliases":"tyrphostin-AG-126","NameAliasMer":"tyrphostin-AG-126","MOAclue":"ERK1 and ERK2 phosphorylation inhibitor","mergeMOA":"ERK1 and ERK2 phosphorylation inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08115555","pert_iname":"BRD-K08115555","canonical_smiles":"Oc1cc(C=C(C#N)C#N)cc([N+](=O)[O-])c1O","inchi_key":"KUXOYSZHUFZKHN-UHFFFAOYSA-N","compound_aliases":"tyrphostin-AG-1288","NameAliasMer":"tyrphostin-AG-1288","MOAclue":"TNF production inhibitor","mergeMOA":"TNF production inhibitor","t_gn_sym":"COMT","mergeTargets":"COMT","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Disease; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Infectious disease; Metabolism; Methylation; Neuronal System; Neurotransmitter clearance; Phase II - Conjugation of compounds; Potential therapeutics for SARS; SARS-CoV Infections; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K57926513","pert_iname":"BRD-K57926513","canonical_smiles":"Cc1cc2ncc(nc2cc1C)c3ccccc3","inchi_key":"FQNCLVJEQCJWSU-UHFFFAOYSA-N","compound_aliases":"tyrphostin-AG-1295","NameAliasMer":"tyrphostin-AG-1295","MOAclue":"PDGFR receptor inhibitor","mergeMOA":"PDGFR receptor inhibitor","t_gn_sym":"FLT3; KDR; PDGFRA; PDGFRB","mergeTargets":"FLT3; KDR; PDGFRA; PDGFRB","Ntar":4,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of FLT3 mutants; Drug resistance of PDGFR mutants; Extracellular matrix organization; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant PDGFR mutants; Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Neurophilin interactions with VEGF and VEGFR; PDGFR mutants bind TKIs; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; Regorafenib-resistant PDGFR mutants; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant PDGFR mutants; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K76064317","pert_iname":"BRD-K76064317","canonical_smiles":"COc1cc2ncc(nc2cc1OC)-c1ccccc1","inchi_key":"QNOXYUNHIGOWNY-UHFFFAOYSA-N","compound_aliases":"tyrphostin-AG-1296","NameAliasMer":"tyrphostin-AG-1296","MOAclue":"FLT3 inhibitor","mergeMOA":"FLT3 inhibitor","t_gn_sym":"FLT3","mergeTargets":"FLT3","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of FLT3 mutants; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Insulin receptor signalling cascade; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K68336408","pert_iname":"BRD-K68336408","canonical_smiles":"COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC","inchi_key":"GFNNBHLJANVSQV-UHFFFAOYSA-N","compound_aliases":"tyrphostin-AG-1478","NameAliasMer":"tyrphostin-AG-1478","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGFR; MAPK14","mergeTargets":"EGFR; MAPK14","Ntar":2,"isLAD":true,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; CD163 mediating an anti-inflammatory response; Cargo recognition for clathrin-mediated endocytosis; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cytokine Signaling in Immune system; DSCAM interactions; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ERK/MAPK targets; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Hemostasis; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Interleukin-17 signaling; Intracellular signaling by second messengers; KSRP (KHSRP) binds and destabilizes mRNA; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism of RNA; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal amplification; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGFA-VEGFR2 Pathway; Vesicle-mediated transport; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K49657628","pert_iname":"BRD-K49657628","canonical_smiles":"Oc1ccc(C=C(C#N)C#N)cc1O","inchi_key":"VTJXFTPMFYAJJU-UHFFFAOYSA-N","compound_aliases":"tyrphostin-AG-18","NameAliasMer":"tyrphostin-AG-18","MOAclue":"EGFR inhibitor; Tyrosine kinase inhibitor","mergeMOA":"EGFR inhibitor; Tyrosine kinase inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K34533029","pert_iname":"BRD-K34533029","canonical_smiles":"Oc1ccc(cc1O)C=C(/C#N)C(=O)Nc1ccccc1","inchi_key":"HKHOVJYOELRGMV-XYOKQWHBSA-N","compound_aliases":"tyrphostin-AG-494","NameAliasMer":"tyrphostin-AG-494","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K43405658","pert_iname":"BRD-K43405658","canonical_smiles":"C[C@@H](NC(=O)/C(=C/c1ccc(O)c(O)c1)/C#N)c2ccccc2","inchi_key":"UMGQVUWXNOJOSJ-KMHUVPDISA-N","compound_aliases":"tyrphostin-AG-527","NameAliasMer":"tyrphostin-AG-527","MOAclue":"Protein tyrosine kinase inhibitor","mergeMOA":"Protein tyrosine kinase inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K07888196","pert_iname":"BRD-K07888196","canonical_smiles":"Oc1ccc(/C=C(C#N)/C(=O)c2ccc(O)c(O)c2)cc1O","inchi_key":"CANOJKGQDCJDOX-VZUCSPMQSA-N","compound_aliases":"tyrphostin-AG-538","NameAliasMer":"tyrphostin-AG-538","MOAclue":"IGF-1 inhibitor","mergeMOA":"IGF-1 inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K72783841","pert_iname":"BRD-K72783841","canonical_smiles":"Oc1ccc(C=C(C#N)C(=O)NCCCc2ccccc2)cc1O","inchi_key":"GSQOBTOAOGXIFL-UHFFFAOYSA-N","compound_aliases":"tyrphostin-AG-555","NameAliasMer":"tyrphostin-AG-555","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"CDK2; EGFR","mergeTargets":"CDK2; EGFR","Ntar":2,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of ATR in response to replication stress; Activation of the pre-replicative complex; Axon guidance; CDK-mediated phosphorylation and removal of Cdc6; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromosome Maintenance; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Developmental Biology; Disease; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extension of Telomeres; Extra-nuclear estrogen signaling; Factors involved in megakaryocyte development and platelet production; G alpha (q) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2 Phase; G2/M Checkpoints; G2/M Transition; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Meiosis; Meiotic recombination; Membrane Trafficking; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; Orc1 removal from chromatin; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 Regulates Cell Cycle; PTK6 promotes HIF1A stabilization; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Processing of DNA double-strand break ends; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regulation of APC/C activators between G1/S and early anaphase; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Switching of origins to a post-replicative state; Synthesis of DNA; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; Telomere Extension By Telomerase; Telomere Maintenance; Transcriptional Regulation by TP53; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Vesicle-mediated transport; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K14441456","pert_iname":"BRD-K14441456","canonical_smiles":"Oc1ccc(C=C(C#N)C(=O)NCCCCc2ccccc2)cc1O","inchi_key":"GWCNJMUSWLTSCW-UHFFFAOYSA-N","compound_aliases":"tyrphostin-AG-556","NameAliasMer":"tyrphostin-AG-556","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K03670461","pert_iname":"BRD-K03670461","canonical_smiles":"Oc1cc(C=C(C#N)C#N)cc(O)c1O","inchi_key":"YZOFLYUAQDJWKV-UHFFFAOYSA-N","compound_aliases":"tyrphostin-AG-82","NameAliasMer":"tyrphostin-AG-82","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGFR; LCK","mergeTargets":"EGFR; LCK","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CTLA4 inhibitory signaling; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downstream TCR signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 Signaling; FLT3 signaling through SRC family kinases; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HIV Infection; Hemostasis; Host Interactions of HIV factors; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Interleukin-2 family signaling; Interleukin-2 signaling; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of the PI3K/AKT network; Nervous system development; PD-1 signaling; PECAM1 interactions; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Phosphorylation of CD3 and TCR zeta chains; Platelet activation, signaling and aggregation; RAF/MAP kinase cascade; RHO GTPase cycle; RHOH GTPase cycle; RNA Polymerase II Transcription; Regulation of KIT signaling; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The role of Nef in HIV-1 replication and disease pathogenesis; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Translocation of ZAP-70 to Immunological synapse; Vesicle-mediated transport"}
{"pert_id":"BRD-K87919739","pert_iname":"BRD-K87919739","canonical_smiles":"COc1cc(C=C(/C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O","inchi_key":"KXDONFLNGBQLTN-WUXMJOGZSA-N","compound_aliases":"tyrphostin-AG-825","NameAliasMer":"tyrphostin-AG-825","MOAclue":"Receptor tyrosine protein kinase inhibitor","mergeMOA":"Receptor tyrosine protein kinase inhibitor","t_gn_sym":"ERBB2","mergeTargets":"ERBB2","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K17415526","pert_iname":"BRD-K17415526","canonical_smiles":"C[C@H](NC(=O)C(=Cc1ccc(O)c(O)c1)C#N)c1ccccc1","inchi_key":"UMGQVUWXNOJOSJ-DGGAMASNSA-N","compound_aliases":"tyrphostin-AG-835","NameAliasMer":"tyrphostin-AG-835","MOAclue":"Protein tyrosine kinase inhibitor","mergeMOA":"Protein tyrosine kinase inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K59469039","pert_iname":"AG-879","canonical_smiles":"CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C=C(/C#N)C(N)=S","inchi_key":"XRZYELWZLNAXGE-KPKJPENVSA-N","compound_aliases":"tyrphostin-AG-879","NameAliasMer":"AG-879","MOAclue":"Angiogenesis inhibitor; Tyrosine kinase inhibitor; VEGFR inhibitor","mergeMOA":"Angiogenesis inhibitor; Tyrosine kinase inhibitor; VEGFR inhibitor","t_gn_sym":"ERBB2; KDR; NTRK1","mergeTargets":"ERBB2; KDR; NTRK1","Ntar":3,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activation of TRKA receptors; Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; Extracellular matrix organization; Frs2-mediated activation; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gene expression (Transcription); Generic Transcription Pathway; Integrin cell surface interactions; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; NGF-independant TRKA activation; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC-gamma1 signalling; PLCG1 events in ERBB2 signaling; Prolonged ERK activation events; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; Retrograde neurotrophin signalling; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGFR in disease; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRKA activation by NGF; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K60184833","pert_iname":"TYRPHOSTIN-46","canonical_smiles":"NC(=O)C(=Cc1ccc(O)c(O)c1)C#N","inchi_key":"USOXQZNJFMKTKJ-XVNBXDOJSA-N","compound_aliases":"tyrphostin-AG-99","NameAliasMer":"TYRPHOSTIN-46","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K11158509","pert_iname":"tyrphostin-B44","canonical_smiles":"C[C@@H](NC(=O)/C(=Cc1ccc(O)c(O)c1)/C#N)c2ccccc2","inchi_key":"UMGQVUWXNOJOSJ-CDCQXCROSA-N","compound_aliases":"TYRPHOSTIN-B44","is_touchstone":1,"pubchem_cid":"23919058","chembl_id":"CHEMBL1866058","molregno":1206629,"PubChem_ID":23919058,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tyrphostin-B44","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53532120","pert_iname":"BRD-K53532120","canonical_smiles":"CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1","inchi_key":"VQLPLYSROCPWFF-ROUUACIJSA-N","compound_aliases":"U-50488-(-)","NameAliasMer":"U-50488-(-)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M57185017","pert_iname":"BRD-M57185017","canonical_smiles":"CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1.CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1","inchi_key":"OWQBPOUTHXCWAF-PTQCACIQSA-N","compound_aliases":"U-50488-(+/-)","NameAliasMer":"U-50488-(+/-)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66715657","pert_iname":"BRD-K66715657","canonical_smiles":"CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C","inchi_key":"BTOJYCTUJJHANF-WMLDXEAASA-N","compound_aliases":"UH-232-(+)","NameAliasMer":"UH-232-(+)","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61737877","pert_iname":"BRD-K61737877","canonical_smiles":"COc1ccc(cc1)c2cnc3c(cnn3c2)c4ccsc4","inchi_key":"HBWLNACPIFKNIP-UHFFFAOYSA-N","compound_aliases":"VEGF-receptor-2-kinase-inhibitor-IV","NameAliasMer":"VEGF-receptor-2-kinase-inhibitor-IV","MOAclue":"VEGFR inhibitor","mergeMOA":"VEGFR inhibitor","t_gn_sym":"KDR","mergeTargets":"KDR","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Diseases of signal transduction by growth factor receptors and second messengers; Extracellular matrix organization; Integrin cell surface interactions; Neurophilin interactions with VEGF and VEGFR; Signal Transduction; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K62391742","pert_iname":"GDC-0199","canonical_smiles":"CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1","inchi_key":"LQBVNQSMGBZMKD-UHFFFAOYSA-N","compound_aliases":"venetoclax","NameAliasMer":"GDC-0199","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93442924","pert_iname":"voapaxar","canonical_smiles":"CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2C=Cc2ccc(cn2)-c2cccc(F)c2)C1","inchi_key":"ZBGXUVOIWDMMJE-QHNZEKIYSA-N","compound_aliases":"vorapaxar","NameAliasMer":"voapaxar","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60174629","pert_iname":"BRD-K60174629","canonical_smiles":"O=C[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)OCc3ccccc3","inchi_key":"ORZXYSPOAVJYRU-HOTGVXAUSA-N","compound_aliases":"z-prolyl-prolinal","NameAliasMer":"z-prolyl-prolinal","MOAclue":"Prolyl endopeptidase inhibitor","mergeMOA":"Prolyl endopeptidase inhibitor","t_gn_sym":"PREP","mergeTargets":"PREP","Ntar":1,"isLAD":false}
{"pert_id":"BRD-K28761384","pert_iname":"BRD-K28761384","canonical_smiles":"OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc23)CC1","inchi_key":"WFPIAZLQTJBIFN-DVZOWYKESA-N","compound_aliases":"zuclopenthixol","NameAliasMer":"zuclopenthixol","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADRA1A; DRD1; HRH1","mergeTargets":"ADRA1A; DRD1; HRH1","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K00198051","pert_iname":"BRD-K00198051","canonical_smiles":"OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc23)CC1","inchi_key":"WFPIAZLQTJBIFN-UHFFFAOYSA-N","compound_aliases":"zuclopenthixol","NameAliasMer":"zuclopenthixol","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADRA1A; DRD1; HRH1","mergeTargets":"ADRA1A; DRD1; HRH1","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K53156626","pert_iname":"BRD-K53156626","canonical_smiles":"COc1ccc2nc3CCCCc3c(N)c2c1","inchi_key":"APQPVVOYBLOJDY-UHFFFAOYSA-N","compound_aliases":"7-methoxytacrine","NameAliasMer":"7-methoxytacrine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41592905","pert_iname":"BRD-K41592905","canonical_smiles":"Cn1cnc2nc(O)nc(O)c12","inchi_key":"PFWLFWPASULGAN-UHFFFAOYSA-N","compound_aliases":"7-methylxanthine","NameAliasMer":"7-methylxanthine","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K78364995","pert_iname":"cefotaxime","canonical_smiles":"CON=C(/C(=O)N[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C(O)=O)c1csc(N)n1","inchi_key":"GPRBEKHLDVQUJE-QSWIMTSFSA-N","compound_aliases":"cefotaxime-acid","is_touchstone":1,"pubchem_cid":"5361298","NameAliasMer":"cefotaxime","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"ALB; SLC15A1; SLC15A2; SLC22A11; SLC22A6; SLC22A7; SLC22A8","mergeTargets":"ALB; SLC15A1; SLC15A2; SLC22A11; SLC22A6; SLC22A7; SLC22A8","Ntar":7,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytoprotection by HMOX1; HDL remodeling; Heme biosynthesis; Heme degradation; Hemostasis; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Organic anion transport; Organic cation/anion/zwitterion transport; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Proton/oligopeptide cotransporters; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Scavenging of heme from plasma; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K43230258","pert_iname":"AN-2728","canonical_smiles":"OB1OCc2cc(Oc3ccc(cc3)C#N)ccc12","inchi_key":"USZAGAREISWJDP-UHFFFAOYSA-N","compound_aliases":"crisaborole","NameAliasMer":"AN-2728","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41141507","pert_iname":"BRD-K41141507","canonical_smiles":"CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O","inchi_key":"UWFYSQMTEOIJJG-FDTZYFLXSA-N","compound_aliases":"cyproterone-acetate","NameAliasMer":"cyproterone-acetate","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K91535048","pert_iname":"EI1","canonical_smiles":"CCC(CC)n1ccc2c(cc(cc12)C#N)C(=O)NCc1c(C)cc(C)[nH]c1=O","inchi_key":"PFHDWRIVDDIFRP-UHFFFAOYSA-N","compound_aliases":"EI-1","NameAliasMer":"EI1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94072573","pert_iname":"medronic-acid","canonical_smiles":"OP(O)(=O)CP(O)(O)=O","inchi_key":"MBKDYNNUVRNNRF-UHFFFAOYSA-N","compound_aliases":"methylenediphosphonic-acid","NameAliasMer":"medronic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A56621826","pert_iname":"oxytetracycline","canonical_smiles":"CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4C3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O","inchi_key":"TUEWQXNXQFRUTK-PIZKLEGOSA-N","compound_aliases":"oxytetracycline.hcl","is_touchstone":0,"pubchem_cid":"24981350","NameAliasMer":"oxytetracycline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24221957","pert_iname":"BRD-K24221957","canonical_smiles":"C[n+]1ccccc1C[N+][O-]","inchi_key":"MHOAUIZFSQGCNM-UHFFFAOYSA-N","compound_aliases":"pralidoxime-chloride","NameAliasMer":"pralidoxime-chloride","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A78210457","pert_iname":"RG7112","canonical_smiles":"CCOc1cc(ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1)c1ccc(Cl)cc1)C(C)(C)C","inchi_key":"QBGKPEROWUKSBK-UHFFFAOYSA-N","compound_aliases":"RG-7112","NameAliasMer":"RG7112","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12745498","pert_iname":"BRD-K12745498","canonical_smiles":"COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(c1)C(F)(F)F","inchi_key":"MLDQTQOMWDNTNN-UHFFFAOYSA-N","compound_aliases":"S1P1-agonist-III","NameAliasMer":"S1P1-agonist-III","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70650177","pert_iname":"BRD-K70650177","canonical_smiles":"CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"UDSFVOAUHKGBEK-CNQKSJKFSA-N","compound_aliases":"testosterone-undecanoate","NameAliasMer":"testosterone-undecanoate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23586533","pert_iname":"clindamycin","canonical_smiles":"CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O","inchi_key":"KDLRVYVGXIQJDK-AWPVFWJPSA-N","compound_aliases":"clindamycin-hcl","is_touchstone":0,"pubchem_cid":"6419884","chembl_id":"CHEMBL1452303","molregno":876187,"PubChem_ID":6419884,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"clindamycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67536197","pert_iname":"cyclocytidine","canonical_smiles":"OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn23)[C@@H]1O","inchi_key":"BBDAGFIXKZCXAH-CCXZUQQUSA-N","compound_aliases":"cyclocytidine-hcl","NameAliasMer":"cyclocytidine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A86619021","pert_iname":"BRD-A86619021","canonical_smiles":"C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC=C3/[C@H](O)COC3=O)C(=C)CCC12","inchi_key":"BOJKULTULYSRAS-JAAXSKLYSA-N","compound_aliases":"andrographolide","NameAliasMer":"andrographolide","t_gn_sym":"IL1B; IL6; NFKB1; NFKB2; TNF","mergeTargets":"IL1B; IL6; NFKB1; NFKB2; TNF","Ntar":5,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of NF-kappaB in B cells; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; NIK-->noncanonical NF-kB signaling; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; RAF-independent MAPK1/3 activation; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated Necrosis; Regulated proteolysis of p75NTR; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TNFR1 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K66830666","pert_iname":"BAZ2-ICR","canonical_smiles":"Cn1cc(CCn2cnc(-c3cnn(C)c3)c2-c2ccc(cc2)C#N)cn1","inchi_key":"RRZVGDGTWNQAPW-UHFFFAOYSA-N","compound_aliases":"BAZ-2-ICR","NameAliasMer":"BAZ2-ICR","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57090026","pert_iname":"I-CBP112","canonical_smiles":"CCC(=O)N1CCOc2c(C1)cc(cc2OC[C@H]1CCCN(C)C1)-c1ccc(OC)c(OC)c1","inchi_key":"YKNAKDFZAWQEEO-IBGZPJMESA-N","compound_aliases":"I-CBP-112","NameAliasMer":"I-CBP112","t_gn_sym":"CREBBP","mergeTargets":"CREBBP","Ntar":1,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Activation of the TFAP2 (AP-2) family of transcription factors; Attenuation phase; BMAL1:CLOCK,NPAS2 activates circadian gene expression; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; Cellular response to chemical stress; Cellular response to heat stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; Formation of the beta-catenin:TCF transactivating complex; Gene expression (Transcription); Generic Transcription Pathway; HATs acetylate histones; HSF1-dependent transactivation; Heme signaling; Immune System; Innate Immune System; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH3 Intracellular Domain Regulates Transcription; NOTCH4 Intracellular Domain Regulates Transcription; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; RNA Polymerase II Transcription; RORA activates gene expression; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX3 regulates NOTCH signaling; Regulation of FOXO transcriptional activity by acetylation; Regulation of beta-cell development; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of gene expression by Hypoxia-inducible Factor; Regulation of gene expression in late stage (branching morphogenesis) pancreatic bud precursor cells; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription cofactors; Signal Transduction; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by Nuclear Receptors; Signaling by WNT; TCF dependent signaling in response to WNT; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K94979336","pert_iname":"IBMX","canonical_smiles":"CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O","inchi_key":"APIXJSLKIYYUKG-UHFFFAOYSA-N","compound_aliases":"isobutylmethylxanthine","NameAliasMer":"IBMX","t_gn_sym":"PDE2A; PDE3B; PDE6G; PDE7A; PDE8A; PDE9A","mergeTargets":"PDE2A; PDE3B; PDE6G; PDE7A; PDE8A; PDE9A","Ntar":6,"isLAD":false,"Target_pathway":"Activation of the phototransduction cascade; Beta-catenin independent WNT signaling; Ca2+ pathway; G alpha (s) signalling events; GPCR downstream signalling; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Inactivation, recovery and regulation of the phototransduction cascade; Insulin receptor signalling cascade; Nitric oxide stimulates guanylate cyclase; PDE3B signalling; PI3K Cascade; PKB-mediated events; Platelet homeostasis; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by WNT; The phototransduction cascade; Visual phototransduction; cGMP effects"}
{"pert_id":"BRD-K43428468","pert_iname":"PF-4800567","canonical_smiles":"Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C1CCOCC1","inchi_key":"AUMDBEHGJRZSOO-UHFFFAOYSA-N","compound_aliases":"PF-4800567-HYDROCHLORIDE","NameAliasMer":"PF-4800567","t_gn_sym":"CSNK1D; CSNK1E","mergeTargets":"CSNK1D; CSNK1E","Ntar":2,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Asparagine N-linked glycosylation; COPII-mediated vesicle transport; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Circadian Clock; ER to Golgi Anterograde Transport; G2/M Transition; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Major pathway of rRNA processing in the nucleolus and cytosol; Membrane Trafficking; Metabolism of RNA; Metabolism of proteins; Mitotic G2-G2/M phases; Mitotic Prometaphase; Organelle biogenesis and maintenance; Post-translational protein modification; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Signal Transduction; Signaling by WNT; TCF dependent signaling in response to WNT; Transport to the Golgi and subsequent modification; Vesicle-mediated transport; WNT mediated activation of DVL; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-M07056525","pert_iname":"choline","canonical_smiles":"C[N+](C)(C)CCO","inchi_key":"OEYIOHPDSNJKLS-UHFFFAOYSA-N","compound_aliases":"choline-chloride","NameAliasMer":"choline","t_gn_sym":"ACHE; ADH1A; ADH1B; ADH4; ADH5; ADH6; ADH7; BCHE; CHAT; CHDH; CHKA; CHKB; CHKB-CPT1B; CHRNA7; GPCPD1; LYZ; PCYT1A; PCYT1B; PHOSPHO1; PLA2G2A; PLA2G2F; PLA2G4B; PLA2G4C; PLA2G4D; PLA2G4E; PLA2G4F; PLBD1; PLD1; PLD2; PLD3; PLD4; PLD6; PPAPDC1A; PRKCE; PTDSS1; RAB3A; SLC18A3; SLC22A1; SLC22A2; SLC44A1; SLC44A2; SLC44A3; SLC44A5; SLC5A7; SYT1; VAMP2","mergeTargets":"ACHE; ADH1A; ADH1B; ADH4; ADH5; ADH6; ADH7; BCHE; CHAT; CHDH; CHKA; CHKB; CHKB-CPT1B; CHRNA7; GPCPD1; LYZ; PCYT1A; PCYT1B; PHOSPHO1; PLA2G2A; PLA2G2F; PLA2G4B; PLA2G4C; PLA2G4D; PLA2G4E; PLA2G4F; PLBD1; PLD1; PLD2; PLD3; PLD4; PLD6; PPAPDC1A; PRKCE; PTDSS1; RAB3A; SLC18A3; SLC22A1; SLC22A2; SLC44A1; SLC44A2; SLC44A3; SLC44A5; SLC5A7; SYT1; VAMP2","Ntar":46,"isLAD":false,"Target_pathway":"Abacavir metabolism; Abacavir transmembrane transport; Abacavir transport and metabolism; Acetylcholine Neurotransmitter Release Cycle; Acetylcholine binding and downstream events; Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Amyloid fiber formation; Antimicrobial peptides; Biological oxidations; CDC42 GTPase cycle; Cargo recognition for clathrin-mediated endocytosis; Cellular responses to stimuli; Cellular responses to stress; Choline catabolism; Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; DAG and IP3 signaling; Defective SLC5A7 causes distal hereditary motor neuronopathy 7A (HMN7A); Disease; Disorders of transmembrane transporters; Dopamine Neurotransmitter Release Cycle; Effects of PIP2 hydrolysis; Ethanol oxidation; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G alpha (z) signalling events; GABA synthesis, release, reuptake and degradation; GPCR downstream signalling; Gene Silencing by RNA; Gene expression (Transcription); Glutamate Neurotransmitter Release Cycle; Glycerophospholipid biosynthesis; Golgi Associated Vesicle Biogenesis; Hemostasis; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Hydrolysis of LPC; Hydrolysis of LPE; IRE1alpha activates chaperones; Immune System; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Insulin processing; Integration of energy metabolism; Intracellular signaling by second messengers; Lysosome Vesicle Biogenesis; Membrane Trafficking; Metabolism; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of proteins; Na+/Cl- dependent neurotransmitter transporters; Neurexins and neuroligins; Neuronal System; Neurotoxicity of clostridium toxins; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Neutrophil degranulation; Norepinephrine Neurotransmitter Release Cycle; Organic cation transport; Organic cation/anion/zwitterion transport; Other interleukin signaling; PIWI-interacting RNA (piRNA) biogenesis; Peptide hormone metabolism; Phase I - Functionalization of compounds; Phospholipid metabolism; Platelet activation, signaling and aggregation; Post-translational protein modification; Postsynaptic nicotinic acetylcholine receptors; Protein localization; Protein-protein interactions at synapses; RA biosynthesis pathway; RAB GEFs exchange GTP for GDP on RABs; RAB geranylgeranylation; RAC1 GTPase cycle; RAC2 GTPase cycle; RHO GTPase cycle; RHOA GTPase cycle; RHOG GTPase cycle; Rab regulation of trafficking; Regulation of insulin secretion; Role of phospholipids in phagocytosis; SHC1 events in ERBB2 signaling; SLC transporter disorders; SLC-mediated transmembrane transport; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Serotonin Neurotransmitter Release Cycle; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of IP3 and IP4 in the cytosol; Synthesis of PA; Synthesis of PC; Synthesis of PE; Synthesis of PG; Synthesis of PS; Synthesis, secretion, and deacylation of Ghrelin; Toxicity of botulinum toxin type B (botB); Toxicity of botulinum toxin type D (botD); Toxicity of botulinum toxin type F (botF); Toxicity of botulinum toxin type G (botG); Toxicity of tetanus toxin (tetX); Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Unfolded Protein Response (UPR); Uptake and actions of bacterial toxins; Vesicle-mediated transport; XBP1(S) activates chaperone genes; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K51566491","pert_iname":"BRD-K51566491","canonical_smiles":"CCc1nc2c(OCc3ccccc3C)cccn2c1N(C)C(=O)C1CC1","compound_aliases":"375_5632_4252_8463_6214","NameAliasMer":"375_5632_4252_8463_6214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A02303741","pert_iname":"BRD-A02303741","canonical_smiles":"CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H](C(O)[C@H]1O)n1cnc2c(N)ncnc12","compound_aliases":"EPZ-004777-ANALOG","NameAliasMer":"EPZ-004777-ANALOG","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03614649","pert_iname":"BRD-K03614649","canonical_smiles":"CCc1nc2c(OCC(=O)C(C)(C)C)cccn2c1N(C)C(=O)C1CC1","compound_aliases":"375_5632_4252_8463_2223","NameAliasMer":"375_5632_4252_8463_2223","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71781559","pert_iname":"NSC60043","canonical_smiles":"OC(=O)c1ccc(NCc2nc3cc4ccccc4cc3[nH]2)cc1","compound_aliases":"NSC-60043","NameAliasMer":"NSC60043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A02904414","pert_iname":"SR8278","canonical_smiles":"CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(SC)s1","compound_aliases":"SR-8278","NameAliasMer":"SR8278","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58415648","pert_iname":"BRD-K58415648","canonical_smiles":"CC[C@]1(c2c[nH]nc2NC2=C1C(=O)CC(C)(C)C2)c1ccccc1","compound_aliases":"Venu-SBF-MA1307-090-Broad-Sai-GSK-169-FrII","NameAliasMer":"Venu-SBF-MA1307-090-Broad-Sai-GSK-169-FrII","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83072125","pert_iname":"BRD-K83072125","canonical_smiles":"CCOC(=O)N1C(=S)N(c2ccc(F)cc2)C2(CCCCC2)C1=O","compound_aliases":"jpu-E-100001-65","NameAliasMer":"jpu-E-100001-65","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40438627","pert_iname":"BRD-K40438627","canonical_smiles":"CCOC(=O)N(C)c1c(CC)nc2c(OCC(=O)C(C)(C)C)cccn12","compound_aliases":"375_5632_8470_8463_2223","NameAliasMer":"375_5632_8470_8463_2223","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51126930","pert_iname":"BRD-K51126930","canonical_smiles":"CCOC(=O)N1C(=O)N(c2ccc(C)cc2)C2(CCCCC2)C1=O","compound_aliases":"jpu-E_100001-4","NameAliasMer":"jpu-E_100001-4","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36852164","pert_iname":"NPC26","canonical_smiles":"CCOC(=O)c1c(NC(=O)c2ccc(s2)[N+]([O-])=O)sc2c1CC(C)(C)NC2(C)C","compound_aliases":"NPC-26","NameAliasMer":"NPC26","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39514895","pert_iname":"BRD-K39514895","canonical_smiles":"Cc1csc(NC(=O)c2ccc(COc3ccccc3)o2)n1","compound_aliases":"CAS# 853726-08-6","NameAliasMer":"CAS# 853726-08-6","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10433727","pert_iname":"BRD-K10433727","canonical_smiles":"O=S(=O)(NCc1ccc2OCOc2c1)c1cccc2cccnc12","compound_aliases":"N-(1,3-benzodioxol-5-ylmethyl)-8-quinolinesulfonamide","NameAliasMer":"N-(1,3-benzodioxol-5-ylmethyl)-8-quinolinesulfonamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77801455","pert_iname":"BRD-K77801455","canonical_smiles":"CCC(=O)NCC(=O)OCC(=O)c1ccccc1","compound_aliases":"Propionylamino-acetic acid 2-oxo-2-phenyl-ethyl ester","NameAliasMer":"Propionylamino-acetic acid 2-oxo-2-phenyl-ethyl ester","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56469794","pert_iname":"BRD-K56469794","canonical_smiles":"FC(F)(F)Oc1ccc(cc1)-c1cn2cccnc2n1","compound_aliases":"2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine","NameAliasMer":"2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63912037","pert_iname":"BRD-K63912037","canonical_smiles":"[O-][N+](=O)c1ccc(s1)N1CCCCC1","compound_aliases":"1-(5-nitrothien-2-yl)piperidine","NameAliasMer":"1-(5-nitrothien-2-yl)piperidine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89650689","pert_iname":"BRD-K89650689","canonical_smiles":"O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1","compound_aliases":"2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamide","NameAliasMer":"2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33539506","pert_iname":"BRD-K33539506","canonical_smiles":"Cc1ccc(cc1)-c1csc(n1)-c1c[nH]c2ccccc12","compound_aliases":"3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-indole","NameAliasMer":"3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-indole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86086888","pert_iname":"BRD-K86086888","canonical_smiles":"CCCCc1nc(NCCO)c(C#N)c2CCCCc12","compound_aliases":"1-butyl-3-[(2-hydroxyethyl)amino]-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile","NameAliasMer":"1-butyl-3-[(2-hydroxyethyl)amino]-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11342801","pert_iname":"BRD-K11342801","canonical_smiles":"O=C(Nc1ccc(cc1)N1CCCC1)c1ccc2ccccc2c1","compound_aliases":"N-[4-(1-pyrrolidinyl)phenyl]-2-naphthamide","NameAliasMer":"N-[4-(1-pyrrolidinyl)phenyl]-2-naphthamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92524823","pert_iname":"BRD-K92524823","canonical_smiles":"Nc1ccccc1Nc1nc2ccccc2[nH]1","compound_aliases":"N-(1H-Benzoimidazol-2-yl)-benzene-1,2-diamine","NameAliasMer":"N-(1H-Benzoimidazol-2-yl)-benzene-1,2-diamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30910725","pert_iname":"BRD-K30910725","canonical_smiles":"Cc1c(oc2ccccc12)C(=O)N1CCC2(CC1)OCCO2","compound_aliases":"8-[(3-methyl-1-benzofuran-2-yl)carbonyl]-1,4-dioxa-8-azaspiro[4.5]decane","NameAliasMer":"8-[(3-methyl-1-benzofuran-2-yl)carbonyl]-1,4-dioxa-8-azaspiro[4.5]decane","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59560948","pert_iname":"BRD-K59560948","canonical_smiles":"COc1ccc(cc1)-n1ncc2c(NCCN3CCOCC3)ncnc12","compound_aliases":"[1-(4-Methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-(2-morpholin-4-yl-ethyl)-amine","NameAliasMer":"[1-(4-Methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-(2-morpholin-4-yl-ethyl)-amine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04371719","pert_iname":"BRD-K04371719","canonical_smiles":"Cc1cccc(NCCNc2cccc(C)c2)c1","compound_aliases":"N,N'-Di-m-tolyl-ethane-1,2-diamine","NameAliasMer":"N,N'-Di-m-tolyl-ethane-1,2-diamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A42246453","pert_iname":"BRD-A42246453","canonical_smiles":"CCNCC(O)COCC(O)CNCC","compound_aliases":"1-Ethylamino-3-(3-ethylamino-2-hydroxy-propoxy)-propan-2-ol","NameAliasMer":"1-Ethylamino-3-(3-ethylamino-2-hydroxy-propoxy)-propan-2-ol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80359388","pert_iname":"BRD-K80359388","canonical_smiles":"COc1ccc(cc1)C(=O)Nc1nc(C)c2cc3OCOc3cc2n1","compound_aliases":"4-Methoxy-N-(8-methyl-[1,3]dioxolo[4,5-g]quinazolin-6-yl)-benzamide","NameAliasMer":"4-Methoxy-N-(8-methyl-[1,3]dioxolo[4,5-g]quinazolin-6-yl)-benzamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36314834","pert_iname":"BRD-K36314834","canonical_smiles":"O=C(C[n+]1ccc(C=Cc2ccccc2)cc1)c1ccc2OCCOc2c1","compound_aliases":"1-[2-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-oxo-ethyl]-4-((E)-styryl)-pyridinium","NameAliasMer":"1-[2-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-oxo-ethyl]-4-((E)-styryl)-pyridinium","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25583354","pert_iname":"BRD-K25583354","canonical_smiles":"CC(=O)NC(=N)Nc1nc2cc(C)ccc2o1","compound_aliases":"N-Acetyl-N'-(5-methyl-benzooxazol-2-yl)-guanidine","NameAliasMer":"N-Acetyl-N'-(5-methyl-benzooxazol-2-yl)-guanidine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99198579","pert_iname":"BRD-K99198579","canonical_smiles":"Cc1c(oc2ccc3ccccc3c12)C(=O)c1ccccc1","compound_aliases":"(1-methylnaphtho[2,1-b]furan-2-yl)(phenyl)methanone","NameAliasMer":"(1-methylnaphtho[2,1-b]furan-2-yl)(phenyl)methanone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84266230","pert_iname":"BRD-K84266230","canonical_smiles":"C(COc1ccccc1-c1ccccc1)OCCN1CCNCC1","compound_aliases":"1-{2-[2-(2-biphenylyloxy)ethoxy]ethyl}piperazine oxalate","NameAliasMer":"1-{2-[2-(2-biphenylyloxy)ethoxy]ethyl}piperazine oxalate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29820234","pert_iname":"BRD-K29820234","canonical_smiles":"CC(=O)c1ccc(OCc2ccc(Oc3c(Cl)cccc3[N+]([O-])=O)cc2)cc1","compound_aliases":"1-(4-{[4-(2-chloro-6-nitrophenoxy)benzyl]oxy}phenyl)ethanone","NameAliasMer":"1-(4-{[4-(2-chloro-6-nitrophenoxy)benzyl]oxy}phenyl)ethanone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A23193246","pert_iname":"BRD-A23193246","canonical_smiles":"Cc1ccc2[nH]c(nc2c1)C(F)OC(F)(F)F","compound_aliases":"2-[fluoro(trifluoromethoxy)methyl]-5-methyl-1H-benzimidazole","NameAliasMer":"2-[fluoro(trifluoromethoxy)methyl]-5-methyl-1H-benzimidazole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A84764193","pert_iname":"BRD-A84764193","canonical_smiles":"O=C(NC1CCCc2ccccc12)C1CCN(CC1)S(=O)(=O)c1c[nH]cn1","compound_aliases":"1-(1H-imidazol-4-ylsulfonyl)-N-1,2,3,4-tetrahydronaphthalen-1-ylpiperidine-4-carboxamide","NameAliasMer":"1-(1H-imidazol-4-ylsulfonyl)-N-1,2,3,4-tetrahydronaphthalen-1-ylpiperidine-4-carboxamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20831543","pert_iname":"BRD-K20831543","canonical_smiles":"Clc1cncc(Cl)c1N1CCCN(CC1)C(=O)Nc1cccc2ccccc12","compound_aliases":"4-(3,5-dichloro-4-pyridinyl)-N-(1-naphthyl)-1,4-diazepane-1-carboxamide","NameAliasMer":"4-(3,5-dichloro-4-pyridinyl)-N-(1-naphthyl)-1,4-diazepane-1-carboxamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81266242","pert_iname":"BRD-K81266242","canonical_smiles":"O=C(CCc1ccccc1)N1CCN(CC1)c1ccccn1","compound_aliases":"1-(3-phenylpropanoyl)-4-(2-pyridinyl)piperazine","NameAliasMer":"1-(3-phenylpropanoyl)-4-(2-pyridinyl)piperazine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15378071","pert_iname":"BRD-K15378071","canonical_smiles":"Cc1ccc(OCC(=O)Nc2ccc(cc2)-c2oc3cccnc3n2)cc1","compound_aliases":"2-(4-methylphenoxy)-N-(4-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)acetamide","NameAliasMer":"2-(4-methylphenoxy)-N-(4-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)acetamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38984040","pert_iname":"BRD-K38984040","canonical_smiles":"Cc1c(sc2ncn(C)c(=O)c12)C(=O)Oc1ccc(C)cc1","compound_aliases":"4-methylphenyl 3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate","NameAliasMer":"4-methylphenyl 3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44707028","pert_iname":"BRD-K44707028","canonical_smiles":"COc1ccc(OC)c(c1)S(=O)(=O)Nc1cnc2ccccc2c1","compound_aliases":"2,5-dimethoxy-N-3-quinolinylbenzenesulfonamide","NameAliasMer":"2,5-dimethoxy-N-3-quinolinylbenzenesulfonamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A53463743","pert_iname":"BRD-A53463743","canonical_smiles":"[O-][N+](=O)c1ccc(cc1)-c1nc(NCC2CCCO2)c2ccccc2n1","compound_aliases":"[2-(4-Nitro-phenyl)-quinazolin-4-yl]-(tetrahydro-furan-2-ylmethyl)-amine","NameAliasMer":"[2-(4-Nitro-phenyl)-quinazolin-4-yl]-(tetrahydro-furan-2-ylmethyl)-amine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21753319","pert_iname":"BRD-K21753319","canonical_smiles":"CC(C)S(=O)(=O)c1csc(C(=O)NN)c1Cl","compound_aliases":"3-chloro-4-(isopropylsulfonyl)-2-thiophenecarbohydrazide","NameAliasMer":"3-chloro-4-(isopropylsulfonyl)-2-thiophenecarbohydrazide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A23345137","pert_iname":"BRD-A23345137","canonical_smiles":"OC1(CC2CCC(C1)N2Cc1nnnn1C1CCCCC1)c1ccc(F)cc1","compound_aliases":"8-(1-Cyclohexyl-1H-tetrazol-5-ylmethyl)-3-(4-fluoro-phenyl)-8-aza-bicyclo[3.2.1]octan-3-ol","NameAliasMer":"8-(1-Cyclohexyl-1H-tetrazol-5-ylmethyl)-3-(4-fluoro-phenyl)-8-aza-bicyclo[3.2.1]octan-3-ol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56889360","pert_iname":"BRD-K56889360","canonical_smiles":"CCCCN(C)CCOc1ccccc1OCC","compound_aliases":"N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-1-butanamine oxalate","NameAliasMer":"N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-1-butanamine oxalate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A57594599","pert_iname":"BRD-A57594599","canonical_smiles":"CC1CC(C)CN(C1)c1oc(nc1C#N)-c1ccco1","compound_aliases":"5-(3,5-dimethyl-1-piperidinyl)-2-(2-furyl)-1,3-oxazole-4-carbonitrile","NameAliasMer":"5-(3,5-dimethyl-1-piperidinyl)-2-(2-furyl)-1,3-oxazole-4-carbonitrile","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56384677","pert_iname":"BRD-K56384677","canonical_smiles":"COC(=O)c1cc2COc3ccc(F)cc3-c2s1","compound_aliases":"methyl 8-fluoro-4H-thieno[3,2-c]chromene-2-carboxylate","NameAliasMer":"methyl 8-fluoro-4H-thieno[3,2-c]chromene-2-carboxylate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65590822","pert_iname":"BRD-K65590822","canonical_smiles":"Cc1cc(ccc1Br)N(CC(=O)NC1CCCCC1)S(C)(=O)=O","compound_aliases":"N~2~-(4-bromo-3-methylphenyl)-N~1~-cyclohexyl-N~2~-(methylsulfonyl)glycinamide","NameAliasMer":"N~2~-(4-bromo-3-methylphenyl)-N~1~-cyclohexyl-N~2~-(methylsulfonyl)glycinamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68937492","pert_iname":"BRD-K68937492","canonical_smiles":"Cc1cc(ccc1Br)N(CC(N)=O)S(C)(=O)=O","compound_aliases":"N~2~-(4-bromo-3-methylphenyl)-N~2~-(methylsulfonyl)glycinamide","NameAliasMer":"N~2~-(4-bromo-3-methylphenyl)-N~2~-(methylsulfonyl)glycinamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07160586","pert_iname":"BRD-K07160586","canonical_smiles":"OC(=O)COc1c(oc2ccccc2c1=O)-c1ccccc1","compound_aliases":"[(4-oxo-2-phenyl-4H-chromen-3-yl)oxy]acetic acid","NameAliasMer":"[(4-oxo-2-phenyl-4H-chromen-3-yl)oxy]acetic acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91810283","pert_iname":"BRD-K91810283","canonical_smiles":"Cc1ccc(OCCCn2c(CO)nc3ccccc23)cc1","compound_aliases":"{1-[3-(4-methylphenoxy)propyl]-1H-benzimidazol-2-yl}methanol","NameAliasMer":"{1-[3-(4-methylphenoxy)propyl]-1H-benzimidazol-2-yl}methanol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38017028","pert_iname":"BRD-K38017028","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N(Cc1ccco1)Cc1ccccc1","compound_aliases":"N-benzyl-N-(2-furylmethyl)-4-methyl-1-benzenesulfonamide","NameAliasMer":"N-benzyl-N-(2-furylmethyl)-4-methyl-1-benzenesulfonamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A63503250","pert_iname":"BRD-A63503250","canonical_smiles":"CC1=Nc2ccccc2N=C(NC(=O)c2ccccc2)C1c1ccc(Cl)cc1","compound_aliases":"N-[3-(4-chlorophenyl)-4-methyl-3H-1,5-benzodiazepin-2-yl]benzamide","NameAliasMer":"N-[3-(4-chlorophenyl)-4-methyl-3H-1,5-benzodiazepin-2-yl]benzamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07011015","pert_iname":"BRD-K07011015","canonical_smiles":"Cc1cccc(CSc2ccc(nn2)-c2cccs2)c1","compound_aliases":"3-[(3-methylbenzyl)sulfanyl]-6-(2-thienyl)pyridazine","NameAliasMer":"3-[(3-methylbenzyl)sulfanyl]-6-(2-thienyl)pyridazine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22875057","pert_iname":"BRD-K22875057","canonical_smiles":"COc1cccc(NC(=O)c2csc3CCCCc23)c1","compound_aliases":"N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide","NameAliasMer":"N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80858297","pert_iname":"BRD-K80858297","canonical_smiles":"Cc1cccc(c1)-n1ncc2c(ncnc12)N1CCC2(CC1)OCCO2","compound_aliases":"8-[1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane","NameAliasMer":"8-[1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57382977","pert_iname":"BRD-K57382977","canonical_smiles":"OCCOCCNc1ncnc2n(ncc12)-c1ccccc1","compound_aliases":"2-{2-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxy}ethanol","NameAliasMer":"2-{2-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxy}ethanol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92176613","pert_iname":"BRD-K92176613","canonical_smiles":"CCCCCCC(=O)Nc1c(O)nc2ccccc2c1O","compound_aliases":"Heptanoic acid (4-hydroxy-2-oxo-1,2-dihydro-quinolin-3-yl)-amide","NameAliasMer":"Heptanoic acid (4-hydroxy-2-oxo-1,2-dihydro-quinolin-3-yl)-amide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14961381","pert_iname":"BRD-K14961381","canonical_smiles":"Oc1c(C(=O)Nn2c(Cc3ccccc3)nc3ccccc3c2=O)c(=O)n2CCCc3cccc1c23","compound_aliases":"1-Hydroxy-3-oxo-6,7-dihydro-3H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid (2","NameAliasMer":"1-Hydroxy-3-oxo-6,7-dihydro-3H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid (2","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81200901","pert_iname":"BRD-K81200901","canonical_smiles":"FC(F)C(F)(F)C(=O)Nc1nc[nH]n1","compound_aliases":"2,2,3,3-Tetrafluoro-N-(2H-[1,2,4]triazol-3-yl)-propionamide","NameAliasMer":"2,2,3,3-Tetrafluoro-N-(2H-[1,2,4]triazol-3-yl)-propionamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A12725272","pert_iname":"BRD-A12725272","canonical_smiles":"Cc1ccc(CNC(=O)C2CC(=O)OC22CCCC2)c(C)c1","compound_aliases":"2-Oxo-1-oxa-spiro[4.4]nonane-4-carboxylic acid 2,4-dimethyl-benzylamide","NameAliasMer":"2-Oxo-1-oxa-spiro[4.4]nonane-4-carboxylic acid 2,4-dimethyl-benzylamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70116387","pert_iname":"BRD-K70116387","canonical_smiles":"Cc1cccc(Nc2nc3ccccc3n3nnnc23)c1","compound_aliases":"(1,2,3,5,9b-Pentaaza-cyclopenta[a]naphthalen-4-yl)-m-tolyl-amine","NameAliasMer":"(1,2,3,5,9b-Pentaaza-cyclopenta[a]naphthalen-4-yl)-m-tolyl-amine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36111748","pert_iname":"BRD-K36111748","canonical_smiles":"NC(S)=NN=C1C2CC3CC(C2)CC1C3","compound_aliases":"2-tricyclo[3.3.1.1~3,7~]dec-2-ylidenhydrazine-1-carbothioamide","NameAliasMer":"2-tricyclo[3.3.1.1~3,7~]dec-2-ylidenhydrazine-1-carbothioamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72666100","pert_iname":"BRD-K72666100","canonical_smiles":"O=S(=O)(N1CCN(CC1)C1Cc2ccccc2C1)c1ccc2ccccc2c1","compound_aliases":"1-Indan-2-yl-4-(naphthalene-2-sulfonyl)-piperazine","NameAliasMer":"1-Indan-2-yl-4-(naphthalene-2-sulfonyl)-piperazine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83028309","pert_iname":"BRD-K83028309","canonical_smiles":"Nc1cc(nc2cc(nn12)-c1ccccc1)-c1ccc(Br)cc1","compound_aliases":"5-(4-Bromo-phenyl)-2-phenyl-pyrazolo[1,5-a]pyrimidin-7-ylamine","NameAliasMer":"5-(4-Bromo-phenyl)-2-phenyl-pyrazolo[1,5-a]pyrimidin-7-ylamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A96536816","pert_iname":"BRD-A96536816","canonical_smiles":"CC(OC(=O)c1snc(C(=O)NC2CCCCC2)c1N)C(=O)NC1CCCCC1","compound_aliases":"4-Amino-3-cyclohexylcarbamoyl-isothiazole-5-carboxylic acid 1-cyclohexylcarbamoyl-ethyl ester","NameAliasMer":"4-Amino-3-cyclohexylcarbamoyl-isothiazole-5-carboxylic acid 1-cyclohexylcarbamoyl-ethyl ester","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09366011","pert_iname":"BRD-K09366011","canonical_smiles":"O=C(CSc1ccccc1)N1CCc2ccccc12","compound_aliases":"1-(2,3-dihydro-1H-indol-1-yl)-2-(phenylsulfanyl)-1-ethanone","NameAliasMer":"1-(2,3-dihydro-1H-indol-1-yl)-2-(phenylsulfanyl)-1-ethanone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68705041","pert_iname":"BRD-K68705041","canonical_smiles":"CCOC(=O)c1c(N)scc1-c1ccco1","compound_aliases":"ethyl 2-amino-4-(2-furyl)thiophene-3-carboxylate","NameAliasMer":"ethyl 2-amino-4-(2-furyl)thiophene-3-carboxylate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69252983","pert_iname":"BRD-K69252983","canonical_smiles":"CSc1cc(nc(O)c1C#N)-c1ccc(Cl)cc1","compound_aliases":"6-(4-chlorophenyl)-2-hydroxy-4-(methylthio)nicotinonitrile","NameAliasMer":"6-(4-chlorophenyl)-2-hydroxy-4-(methylthio)nicotinonitrile","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91944762","pert_iname":"BRD-K91944762","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)Nc1cc(O)nc(SCc2ccccc2Cl)n1","compound_aliases":"N-[2-(2-Chloro-benzylsulfanyl)-6-hydroxy-pyrimidin-4-yl]-4-methyl-benzenesulfonamide","NameAliasMer":"N-[2-(2-Chloro-benzylsulfanyl)-6-hydroxy-pyrimidin-4-yl]-4-methyl-benzenesulfonamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01182779","pert_iname":"BRD-K01182779","canonical_smiles":"Cc1cc(C)nc(n1)N(CC(=O)N1CCC(CC1)C(N)=O)C#N","compound_aliases":"1-{2-[Cyano-(4,6-dimethyl-pyrimidin-2-yl)-amino]-acetyl}-piperidine-4-carboxylic acid amide","NameAliasMer":"1-{2-[Cyano-(4,6-dimethyl-pyrimidin-2-yl)-amino]-acetyl}-piperidine-4-carboxylic acid amide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21819164","pert_iname":"BRD-K21819164","canonical_smiles":"CCCCCCCOc1ccc(cc1)-c1ccc(cn1)C#N","compound_aliases":"6-(4-Heptyloxy-phenyl)-nicotinonitrile","NameAliasMer":"6-(4-Heptyloxy-phenyl)-nicotinonitrile","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A36938160","pert_iname":"BRD-A36938160","canonical_smiles":"ON1C2CCCCC2N(O)C(=O)C1=O","compound_aliases":"1,4-Dihydroxy-octahydro-quinoxaline-2,3-dione","NameAliasMer":"1,4-Dihydroxy-octahydro-quinoxaline-2,3-dione","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A50311610","pert_iname":"meclizine","canonical_smiles":"Cc1cccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)c1","inchi_key":"OCJYIGYOJCODJL-UHFFFAOYSA-N","compound_aliases":"meclozine","target":"NR1I3","MOA":"CAR agonist","is_touchstone":1,"pubchem_cid":"92303","NameAliasMer":"meclizine","mergeMOA":"CAR agonist","t_gn_sym":"NR1I3","mergeTargets":"NR1I3","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Nuclear Receptor transcription pathway; RNA Polymerase II Transcription"}
{"pert_id":"BRD-K30743633","pert_iname":"TCPOBOP","canonical_smiles":"Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1","inchi_key":"BAFKRPOFIYPKBQ-UHFFFAOYSA-N","compound_aliases":"tcpobop","target":"NR1I3","MOA":"CAR agonist","is_touchstone":1,"pubchem_cid":"5382","chembl_id":"CHEMBL488803","molregno":515978,"PubChem_ID":5382,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TCPOBOP","MOAclue":"CAR agonist","mergeMOA":"CAR agonist","t_gn_sym":"NR1I3","mergeTargets":"NR1I3","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Nuclear Receptor transcription pathway; RNA Polymerase II Transcription"}
{"pert_id":"BRD-K39381259","pert_iname":"DMH1","canonical_smiles":"CC(C)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12","inchi_key":"JMIFGARJSWXZSH-UHFFFAOYSA-N","compound_aliases":"DMH-1","target":"ACVR1","MOA":"ALK inhibitor","NameAliasMer":"DMH1","mergeMOA":"ALK inhibitor","mergeTargets":"ACVR1","Ntar":1,"isLAD":false}
{"pert_id":"BRD-K43002773","pert_iname":"GDC-0068","canonical_smiles":"C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)C4=CC=C(C=C4)Cl)O","inchi_key":"GRZXWCHAXNAUHY-NSISKUIASA-N","compound_aliases":"ipatasertib","target":"AKT3; AKT1; AKT2","MOA":"Akt inhibitor","NameAliasMer":"GDC-0068","mergeMOA":"Akt inhibitor","mergeTargets":"AKT3; AKT1; AKT2","Ntar":3,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of AKT2; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Apoptosis; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 Signaling; FOXO-mediated transcription; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inhibition of TSC complex formation by PKB; Insulin receptor signalling cascade; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; PDE3B signalling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKB-mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; S Phase; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation"}
{"pert_id":"BRD-A50998626","pert_iname":"palomid-529","canonical_smiles":"COc1ccc(COc2cc3oc(=O)c4cc(ccc4c3cc2OC)C(C)O)cc1","inchi_key":"YEAHTLOYHVWAKW-UHFFFAOYSA-N","compound_aliases":"PALOMID-529","target":"MTOR","MOA":"Akt inhibitor; MTOR inhibitor; VEGFR inhibitor; Fibroblast growth factor inhibitor","NameAliasMer":"palomid-529","mergeMOA":"Akt inhibitor; MTOR inhibitor; VEGFR inhibitor; Fibroblast growth factor inhibitor","mergeTargets":"MTOR","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K39111395","pert_iname":"BCL2-inhibitor","canonical_smiles":"COc1ccc([N+][O-])c(CCc2cc(OC)ccc2[N+][O-])c1","inchi_key":"YPSXFMHXRZAGTG-UHFFFAOYSA-N","compound_aliases":"BCL-2-INHIBITOR","target":"BCL2","MOA":"BCL inhibitor","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"BCL2-inhibitor","MOAclue":"BCL inhibitor","mergeMOA":"BCL inhibitor","t_gn_sym":"BCL2","mergeTargets":"BCL2","Ntar":1,"isLAD":false,"Target_pathway":"Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cytokine Signaling in Immune system; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; The NLRP1 inflammasome"}
{"pert_id":"BRD-K70301465","pert_iname":"ibrutinib","canonical_smiles":"Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C","inchi_key":"XYFPWWZEPKGCCK-GOSISDBHSA-N","compound_aliases":"PCI-32765","target":"BTK","MOA":"BTK inhibitor","is_touchstone":0,"pubchem_cid":"16126651","chembl_id":"CHEMBL3182647","molregno":1671938,"PubChem_ID":16126651,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ibrutinib","mergeMOA":"BTK inhibitor","t_gn_sym":"BLK; BMX; BTK","mergeTargets":"BTK; BLK; BMX","Ntar":3,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Class I MHC mediated antigen processing & presentation; DAP12 interactions; DAP12 signaling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; ER-Phagosome pathway; FCERI mediated Ca+2 mobilization; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (q) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; Metabolism; Metabolism of lipids; MyD88 deficiency (TLR2/4); MyD88:MAL(TIRAP) cascade initiated on plasma membrane; PI Metabolism; Parasite infection; Phospholipid metabolism; Programmed Cell Death; RHO GTPase Effectors; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in BCR signaling; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX1"}
{"pert_id":"BRD-K45293975","pert_iname":"7-hydroxystaurosporine","canonical_smiles":"CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4[C@H](O)NC(=O)c4c4c5ccccc5n2c4c13","inchi_key":"PBCZSGKMGDDXIJ-KRUBCLEUSA-N","compound_aliases":"7-HYDROXYSTAUROSPORINE","target":"CDK4; CHEK1; CHEK2; PDPK1; PRKCA; CDK1","MOA":"CDK inhibitor; CHK inhibitor; PKC inhibitor","NameAliasMer":"7-hydroxystaurosporine","mergeMOA":"CDK inhibitor; CHK inhibitor; PKC inhibitor","t_gn_sym":"MARK3","mergeTargets":"CDK4; CHEK1; CHEK2; PDPK1; PRKCA; CDK1; MARK3","Ntar":7,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Acetylcholine regulates insulin secretion; Activation of AKT2; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; DAG and IP3 signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deubiquitination; Developmental Biology; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downstream TCR signaling; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; EGFR Transactivation by Gastrin; ESR-mediated signaling; Estrogen-stimulated signaling through PRKCZ; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GPCR downstream signalling; GPVI-mediated activation cascade; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; HuR (ELAVL1) binds and stabilizes mRNA; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Insulin receptor signalling cascade; Integration of energy metabolism; Integrin signaling; Intracellular signaling by second messengers; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Meiosis; Meiotic recombination; Metabolism; Metabolism of RNA; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; Negative regulation of MAPK pathway; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Non-integrin membrane-ECM interactions; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Pore Complex (NPC) Disassembly; Oncogene Induced Senescence; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PCP/CE pathway; PI3K Cascade; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PLC beta mediated events; PTK6 Regulates Cell Cycle; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phosphorylation of Emi1; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Post-translational protein modification; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases activate PKNs; RMTs methylate histone arginines; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; RSK activation; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of KIT signaling; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of insulin secretion; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; Response to elevated platelet cytosolic Ca2+; Role of LAT2/NTAL/LAB on calcium mobilization; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SHC1 events in ERBB2 signaling; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by ERBB2; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Stabilization of p53; Syndecan interactions; TCR signaling; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; The phototransduction cascade; The role of GTSE1 in G2/M progression after G2 checkpoint; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Visual phototransduction; WNT5A-dependent internalization of FZD4; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K78373679","pert_iname":"Ro-3306","canonical_smiles":"O=C1N=C(NCc2cccs2)SC1=C/c1ccc2ncccc2c1","inchi_key":"XOLMRFUGOINFDQ-YBEGLDIGSA-N","compound_aliases":"RO-3306","target":"CDK1","MOA":"CDK inhibitor","is_touchstone":1,"pubchem_cid":"11631681","NameAliasMer":"Ro-3306","mergeMOA":"CDK inhibitor","t_gn_sym":"CDK1; CLK2","mergeTargets":"CDK1; CLK2","Ntar":2,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Anchoring of the basal body to the plasma membrane; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Depolymerisation of the Nuclear Lamina; Deubiquitination; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Initiation of Nuclear Envelope (NE) Reformation; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Pore Complex (NPC) Disassembly; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Phosphorylation of Emi1; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; RAF-independent MAPK1/3 activation; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; Signal Transduction; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K65503129","pert_iname":"CCT-018159","canonical_smiles":"CCc1cc(-c2n[nH]c(C)c2-c2ccc3OCCOc3c2)c(O)cc1O","inchi_key":"OWPMENVYXDJDOW-UHFFFAOYSA-N","compound_aliases":"HSP-90-INHIBITOR","target":"HSP90AA1","MOA":"HSP inhibitor","is_touchstone":1,"pubchem_cid":"984170","chembl_id":"CHEMBL399530","molregno":418966,"PubChem_ID":984170,"DrugBank_ID":"DB07594","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CCT-018159","mergeMOA":"HSP inhibitor","mergeTargets":"HSP90AA1","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Aggrephagy; Anchoring of the basal body to the plasma membrane; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Potential therapeutics for SARS; Programmed Cell Death; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SARS-CoV Infections; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The role of GTSE1 in G2/M progression after G2 checkpoint; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-A29901043","pert_iname":"KIN001-127","canonical_smiles":"COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)C)cc3)s2)cc1C(=O)N1CCN(CC1)C(C)=O","inchi_key":"RRHONYZEMUNMJX-UHFFFAOYSA-N","compound_aliases":"KIN-001-127","target":"ITK","MOA":"ITK inhibitor","is_touchstone":1,"pubchem_cid":"20635522","NameAliasMer":"KIN001-127","MOAclue":"ITK inhibitor","mergeMOA":"ITK inhibitor","t_gn_sym":"ITK","mergeTargets":"ITK","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; FCERI mediated Ca+2 mobilization; Fc epsilon receptor (FCERI) signaling; Generation of second messenger molecules; Immune System; Innate Immune System; TCR signaling"}
{"pert_id":"BRD-K68407802","pert_iname":"KIN001-055","canonical_smiles":"COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC","inchi_key":"YVCXQRVVNQMZEI-UHFFFAOYSA-N","compound_aliases":"KIN-001-055","target":"JAK3","MOA":"JAK inhibitor; EGFR inhibitor; Leukotriene inhibitor; Mediator release inhibitor","is_touchstone":1,"pubchem_cid":"3796","chembl_id":"CHEMBL421942","molregno":241869,"PubChem_ID":3796,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KIN001-055","MOAclue":"EGFR inhibitor; JAK inhibitor; Leukotriene inhibitor; Mediator release inhibitor","mergeMOA":"JAK inhibitor; EGFR inhibitor; Leukotriene inhibitor; Mediator release inhibitor","t_gn_sym":"EGFR","mergeTargets":"JAK3; EGFR","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Interleukin receptor SHC signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-7 signaling; Interleukin-9 signaling; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Potential therapeutics for SARS; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SARS-CoV Infections; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by ALK; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K42828737","pert_iname":"sunitinib","canonical_smiles":"CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2/C(=O)Nc3ccc(F)cc23)c1C","inchi_key":"WINHZLLDWRZWRT-ATVHPVEESA-N","compound_aliases":"sunitinib-malate","target":"FLT1; FLT3; FLT4; KDR; KIT; PDGFRA; PDGFRB; RET","MOA":"KIT inhibitor; FLT3 inhibitor; PDGFR inhibitor; VEGFR inhibitor; RET tyrosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"73707432","NameAliasMer":"sunitinib","MOAclue":"FLT3 inhibitor; KIT inhibitor; PDGFR receptor inhibitor; RET tyrosine kinase inhibitor; VEGFR inhibitor; PLK inhibitor","mergeMOA":"KIT inhibitor; FLT3 inhibitor; PDGFR inhibitor; VEGFR inhibitor; RET tyrosine kinase inhibitor; PDGFR receptor inhibitor; PLK inhibitor","t_gn_sym":"CSF1R; FLT1; FLT3; FLT4; KDR; KIT; PDGFRA; PDGFRB; RET","mergeTargets":"FLT1; FLT3; FLT4; KDR; KIT; PDGFRA; PDGFRB; RET; CSF1R","Ntar":9,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; Extracellular matrix organization; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Gene expression (Transcription); Generic Transcription Pathway; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Intracellular signaling by second messengers; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Nilotinib-resistant KIT mutants; Other interleukin signaling; PDGFR mutants bind TKIs; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RET signaling; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH4; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional Regulation by VENTX; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K84987553","pert_iname":"MDM2-inhibitor","canonical_smiles":"OB(O)c1ccc(cc1)C(=O)/C=C/c2ccc(I)cc2","inchi_key":"BYMGWCQXSPGCMW-XCVCLJGOSA-N","compound_aliases":"MDM-2-INHIBITOR","target":"MDM2","MOA":"MDM inhibitor","is_touchstone":1,"pubchem_cid":"10022508","chembl_id":"CHEMBL94710","molregno":155684,"PubChem_ID":10022508,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MDM2-inhibitor","MOAclue":"MDM inhibitor","mergeMOA":"MDM inhibitor","t_gn_sym":"MDM2","mergeTargets":"MDM2","Ntar":1,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; G1/S DNA Damage Checkpoints; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Intracellular signaling by second messengers; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription factors; SUMOylation of ubiquitinylation proteins; Signal Transduction; Stabilization of p53; Trafficking of AMPA receptors; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; Ub-specific processing proteases; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-A12230535","pert_iname":"nutlin-3","canonical_smiles":"COc1ccc(C2=NC(C(N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1","inchi_key":"BDUHCSBCVGXTJM-UHFFFAOYSA-N","compound_aliases":"NUTLIN-3A","target":"MDM2","MOA":"MDM inhibitor","NameAliasMer":"nutlin-3","mergeMOA":"MDM inhibitor","mergeTargets":"MDM2","Ntar":1,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; G1/S DNA Damage Checkpoints; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Intracellular signaling by second messengers; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription factors; SUMOylation of ubiquitinylation proteins; Signal Transduction; Stabilization of p53; Trafficking of AMPA receptors; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; Ub-specific processing proteases; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K00317371","pert_iname":"RITA","canonical_smiles":"OCc1ccc(s1)-c1ccc(o1)-c1ccc(CO)s1","inchi_key":"KZENBFUSKMWCJF-UHFFFAOYSA-N","compound_aliases":"rita","target":"MDM2","MOA":"MDM inhibitor","is_touchstone":1,"pubchem_cid":"374536","chembl_id":"CHEMBL1555354","molregno":979238,"PubChem_ID":374536,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RITA","MOAclue":"MDM inhibitor","mergeMOA":"MDM inhibitor","t_gn_sym":"MDM2; TXNRD1; TXNRD2","mergeTargets":"MDM2; TXNRD1; TXNRD2","Ntar":3,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Detoxification of Reactive Oxygen Species; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; G1/S DNA Damage Checkpoints; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Infectious disease; Interconversion of nucleotide di- and triphosphates; Intracellular signaling by second messengers; Metabolism; Metabolism of amino acids and derivatives; Metabolism of ingested H2SeO4 and H2SeO3 into H2Se; Metabolism of ingested MeSeO2H into MeSeH; Metabolism of lipids; Metabolism of nucleotides; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PPARA activates gene expression; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription factors; SUMOylation of ubiquitinylation proteins; Selenoamino acid metabolism; Signal Transduction; Stabilization of p53; TP53 Regulates Metabolic Genes; Trafficking of AMPA receptors; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; Ub-specific processing proteases; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K64538373","pert_iname":"Ro-4987655","canonical_smiles":"OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F","inchi_key":"FIMYFEGKMOCQKT-UHFFFAOYSA-N","compound_aliases":"RO-4987655","target":"MAP2K1","MOA":"MEK inhibitor","NameAliasMer":"Ro-4987655","mergeMOA":"MEK inhibitor","mergeTargets":"MAP2K1","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; L1CAM interactions; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins"}
{"pert_id":"BRD-K89687904","pert_iname":"PKCbeta-inhibitor","canonical_smiles":"O=C1NC(=O)C(=C1Nc1ccccc1)c1cn(CCCn2ccnc2)c2ccccc12","inchi_key":"KIWODJBCHRADND-UHFFFAOYSA-N","compound_aliases":"pkcbeta-inhibitor","target":"PRKCB","MOA":"PKC inhibitor","is_touchstone":1,"pubchem_cid":"6419755","chembl_id":"CHEMBL366266","molregno":308995,"PubChem_ID":6419755,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PKCbeta-inhibitor","MOAclue":"PKC inhibitor","mergeMOA":"PKC inhibitor","t_gn_sym":"PRKCB","mergeTargets":"PRKCB","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Beta-catenin independent WNT signaling; Cell Cycle; Cell Cycle, Mitotic; Depolymerisation of the Nuclear Lamina; Disinhibition of SNARE formation; Downstream signaling events of B Cell Receptor (BCR); G alpha (z) signalling events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Hemostasis; Immune System; M Phase; Mitotic Prophase; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Envelope Breakdown; PCP/CE pathway; Platelet activation, signaling and aggregation; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional regulation by RUNX1; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; WNT5A-dependent internalization of FZD4"}
{"pert_id":"BRD-A67373739","pert_iname":"AICA-ribonucleotide","canonical_smiles":"NC(=O)c1ncn(C2OC(COP(O)(O)=O)C(O)C2O)c1N","inchi_key":"NOTGFIUVDGNKRI-UHFFFAOYSA-N","compound_aliases":"aica-ribonucleotide","target":"PRKAA1","MOA":"AMPK activator","is_touchstone":1,"pubchem_cid":"200","NameAliasMer":"AICA-ribonucleotide","MOAclue":"AMPK activator","mergeMOA":"AMPK activator","t_gn_sym":"ATIC; PRKAA1","mergeTargets":"PRKAA1; ATIC","Ntar":2,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of NMDA receptors and postsynaptic events; Autophagy; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; MTOR signalling; Macroautophagy; Metabolism; Metabolism of nucleotides; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nucleobase biosynthesis; Post NMDA receptor activation events; Purine ribonucleoside monophosphate biosynthesis; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Signal Transduction; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K16554956","pert_iname":"PTB1","canonical_smiles":"OP(O)(=O)C(F)(F)c1cc2cc(ccc2cc1Br)C#N","inchi_key":"BWJOQFMMTKEZGA-UHFFFAOYSA-N","compound_aliases":"PTB-1","target":"PTPN1","MOA":"AMPK activator","is_touchstone":1,"pubchem_cid":"24857885","chembl_id":"CHEMBL259628","molregno":427478,"PubChem_ID":24857885,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PTB1","MOAclue":"AMPK activator","mergeMOA":"AMPK activator","t_gn_sym":"PTPN1","mergeTargets":"PTPN1","Ntar":1,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; Hemostasis; Immune System; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of MET activity; PTK6 Down-Regulation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RNA Polymerase II Transcription; Regulation of IFNA signaling; Regulation of IFNG signaling; Signal Transduction; Signaling by MET; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K96778649","pert_iname":"tyrphostin-47","canonical_smiles":"NC(=S)/C(=C/c1ccc(O)c(O)c1)/C#N","inchi_key":"ZGHQGWOETPXKLY-XVNBXDOJSA-N","compound_aliases":"TYRPHOSTIN-47","target":"EGFR","MOA":"EGFR inhibitor","is_touchstone":1,"pubchem_cid":"5485187","NameAliasMer":"tyrphostin-47","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K29313308","pert_iname":"HDAC3-selective","canonical_smiles":"CC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(F)cc1N","inchi_key":"RRJDFENBXIEAPD-UHFFFAOYSA-N","compound_aliases":"HDAC-3-SELECTIVE","target":"HDAC3","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"HDAC3-selective","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC3","mergeTargets":"HDAC3","Ntar":1,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Association of TriC/CCT with target proteins during biosynthesis; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Death Receptor Signalling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; Heme signaling; Infectious disease; Intracellular signaling by second messengers; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Protein folding; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; STAT3 nuclear events downstream of ALK signaling; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX2; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K76698671","pert_iname":"HNHA","canonical_smiles":"ONC(=O)CCCCCCSc1ccc2ccccc2c1","inchi_key":"KPNNXHVGOKRBEF-UHFFFAOYSA-N","compound_aliases":"hnha","target":"HDAC1","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"16126782","chembl_id":"CHEMBL2419279","molregno":1578058,"PubChem_ID":16126782,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"HNHA","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC1","mergeTargets":"HDAC1","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Metabolism of proteins; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K69840642","pert_iname":"ISOX","canonical_smiles":"CC(C)(C)OC(=O)Nc1ccc(cc1)-c1cc(no1)C(=O)NCCCCCCC(=O)NO","inchi_key":"WWGBHDIHIVGYLZ-UHFFFAOYSA-N","compound_aliases":"isox","target":"HDAC6","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"24951314","chembl_id":"CHEMBL511749","molregno":488393,"PubChem_ID":24951314,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ISOX","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC6","mergeTargets":"HDAC6","Ntar":1,"isLAD":false,"Target_pathway":"Aggrephagy; Autophagy; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; HSF1 activation; Late endosomal microautophagy; Macroautophagy; NOTCH1 Intracellular Domain Regulates Transcription; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Selective autophagy; Signal Transduction; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K83837640","pert_iname":"JNJ-26481585","canonical_smiles":"Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12","inchi_key":"PAWIYAYFNXQGAP-UHFFFAOYSA-N","compound_aliases":"JNJ-26854165","target":"HDAC1; MDM2","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"11538455","chembl_id":"CHEMBL2105763","molregno":1378033,"PubChem_ID":11538455,"DrugBank_ID":"DB12985","pref_name":"QUISINOSTAT","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2011,"usan_stem":"-stat","usan_stem_definition":"enzyme inhibitors: inhibitors of histone deacetylase","withdrawn_flag":0,"NameAliasMer":"JNJ-26481585","mergeMOA":"HDAC inhibitor","mergeTargets":"HDAC1; MDM2","Ntar":2,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HDACs deacetylate histones; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Metabolism of proteins; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; SUMOylation of transcription factors; SUMOylation of ubiquitinylation proteins; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; Stabilization of p53; TCF dependent signaling in response to WNT; Trafficking of AMPA receptors; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; Ub-specific processing proteases; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K04466929","pert_iname":"Merck60","canonical_smiles":"CC(=O)Nc1ccc(cc1)C(=O)Nc2cc(ccc2N)c3cccs3","inchi_key":"ABZSPJVXTTUFAA-UHFFFAOYSA-N","compound_aliases":"MERCK-60","target":"HDAC1; HDAC2","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"6918878","chembl_id":"CHEMBL235842","molregno":399341,"PubChem_ID":6918878,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Merck60","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC1; HDAC2","mergeTargets":"HDAC1; HDAC2","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Metabolism of proteins; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K12184916","pert_iname":"NVP-BEZ235","canonical_smiles":"Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1","inchi_key":"JOGKUKXHTYWRGZ-UHFFFAOYSA-N","compound_aliases":"dactolisib","target":"MTOR; PIK3CA; PIK3CD; PIK3CG","MOA":"MTOR inhibitor; PI3K inhibitor","is_touchstone":1,"pubchem_cid":"11977753","chembl_id":"CHEMBL1879463","molregno":1220034,"PubChem_ID":11977753,"DrugBank_ID":"DB11651","pref_name":"DACTOLISIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2013,"usan_stem":"-lisib","usan_stem_definition":"phosphatidylinositol 3-kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"PI3-kinase class I inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Dual MTOR/PIK3 inhibitor, ATP-competitive mTORC1/mTORC2 inhibitor","NameAliasMer":"NVP-BEZ235","mergeMOA":"MTOR inhibitor; PI3K inhibitor; PI3-kinase class I inhibitor","mergeTargets":"MTOR; PIK3CA; PIK3CD; PIK3CG","Ntar":4,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Amino acids regulate mTORC1; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Autophagy; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; MTOR signalling; Macroautophagy; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; TCR signaling; TP53 Regulates Metabolic Genes; Tie2 Signaling; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K40175214","pert_iname":"torin-1","canonical_smiles":"CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1","inchi_key":"AKCRNFFTGXBONI-UHFFFAOYSA-N","compound_aliases":"TORIN-1","target":"MTOR","MOA":"MTOR inhibitor; PI3K inhibitor","is_touchstone":1,"pubchem_cid":"49836027","chembl_id":"CHEMBL1256459","molregno":705446,"PubChem_ID":49836027,"pref_name":"TORIN1","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"torin-1","MOAclue":"MTOR inhibitor; PI3K inhibitor","mergeMOA":"MTOR inhibitor; PI3K inhibitor","t_gn_sym":"MTOR; PIK3CA","mergeTargets":"MTOR; PIK3CA","Ntar":2,"isLAD":true,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; MTOR signalling; Macroautophagy; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Synthesis of PIPs at the plasma membrane; TCR signaling; TP53 Regulates Metabolic Genes; Tie2 Signaling; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K68174511","pert_iname":"torin-2","canonical_smiles":"Nc1ccc(cn1)-c1ccc2ncc3ccc(=O)n(-c4cccc(c4)C(F)(F)F)c3c2c1","inchi_key":"GUXXEUUYCAYESJ-UHFFFAOYSA-N","compound_aliases":"TORIN-2","target":"MTOR","MOA":"MTOR inhibitor","is_touchstone":1,"pubchem_cid":"51358113","chembl_id":"CHEMBL1765602","molregno":1140627,"PubChem_ID":51358113,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"torin-2","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"MTOR","mergeTargets":"MTOR","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K64785675","pert_iname":"TG-100115","canonical_smiles":"Nc1nc(N)c2nc(-c3cccc(O)c3)c(nc2n1)-c1cccc(O)c1","inchi_key":"UJIAQDJKSXQLIT-UHFFFAOYSA-N","compound_aliases":"TG-100-115","target":"PIK3CG","MOA":"PI3K inhibitor","is_touchstone":1,"pubchem_cid":"10427712","chembl_id":"CHEMBL230011","molregno":387990,"PubChem_ID":10427712,"DrugBank_ID":"DB05552","pref_name":"TG100-115","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"PI3-kinase p110-delta subunit inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"TG-100115","mergeMOA":"PI3K inhibitor; PI3-kinase p110-delta subunit inhibitor","mergeTargets":"PIK3CG","Ntar":1,"isLAD":false,"Target_pathway":"Erythropoietin activates Phosphoinositide-3-kinase (PI3K); G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; Metabolism; Metabolism of lipids; PI Metabolism; Phospholipid metabolism; Platelet activation, signaling and aggregation; Signal Transduction; Signaling by Erythropoietin; Signaling by GPCR; Synthesis of PIPs at the plasma membrane"}
{"pert_id":"BRD-A36318220","pert_iname":"necrostatin-1","canonical_smiles":"CN1C(=S)NC(Cc2c[nH]c3ccccc23)C1=O","inchi_key":"TXUWMXQFNYDOEZ-UHFFFAOYSA-N","compound_aliases":"NECROSTATIN-1","target":"RIPK1","MOA":"RIPK inhibitor","is_touchstone":1,"pubchem_cid":"2828334","chembl_id":"CHEMBL195008","molregno":330803,"PubChem_ID":2828334,"pref_name":"NECROSTATIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"necrostatin-1","MOAclue":"RIPK inhibitor","mergeMOA":"RIPK inhibitor","t_gn_sym":"IDO1; KRR1; RIPK1","mergeTargets":"RIPK1; IDO1; KRR1","Ntar":3,"isLAD":false,"Target_pathway":"Apoptosis; CASP8 activity is inhibited; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Defective RIPK1-mediated regulated necrosis; Deubiquitination; Dimerization of procaspase-8; Disease; Diseases of programmed cell death; IKK complex recruitment mediated by RIP1; Immune System; Infectious disease; Innate Immune System; Major pathway of rRNA processing in the nucleolus and cytosol; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of proteins; Microbial modulation of RIPK1-mediated regulated necrosis; MyD88-independent TLR4 cascade; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; Ovarian tumor domain proteases; Post-translational protein modification; Potential therapeutics for SARS; Programmed Cell Death; RIP-mediated NFkB activation via ZBP1; RIPK1-mediated regulated necrosis; Regulated Necrosis; Regulation by c-FLIP; Regulation of TNFR1 signaling; Regulation of necroptotic cell death; SARS-CoV Infections; Signal Transduction; TICAM1, RIP1-mediated IKK complex recruitment; TLR3-mediated TICAM1-dependent programmed cell death; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Tryptophan catabolism; Ub-specific processing proteases; ZBP1(DAI) mediated induction of type I IFNs; rRNA modification in the nucleus and cytosol; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-K13949769","pert_iname":"tenovin-6","canonical_smiles":"CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1","inchi_key":"BVJSXSQRIUSRCO-UHFFFAOYSA-N","compound_aliases":"TENOVIN-6","target":"SIRT2; SIRT3; SIRT1","MOA":"SIRT inhibitor","NameAliasMer":"tenovin-6","mergeMOA":"SIRT inhibitor","mergeTargets":"SIRT2; SIRT3; SIRT1","Ntar":3,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Epigenetic regulation of gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Initiation of Nuclear Envelope (NE) Reformation; M Phase; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Negative epigenetic regulation of rRNA expression; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; RNA Polymerase II Transcription; Regulation of FOXO transcriptional activity by acetylation; Regulation of HSF1-mediated heat shock response; SIRT1 negatively regulates rRNA expression; Transcriptional activation of mitochondrial biogenesis"}
{"pert_id":"BRD-K15318909","pert_iname":"PRIMA1","canonical_smiles":"OCC1(CO)N2CCC(CC2)C1=O","inchi_key":"RFBVBRVVOPAAFS-UHFFFAOYSA-N","compound_aliases":"PRIMA-1","target":"ACHE","MOA":"TP53 inhibitor","NameAliasMer":"PRIMA1","mergeMOA":"TP53 inhibitor","mergeTargets":"ACHE","Ntar":1,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K96084870","pert_iname":"DMBI","canonical_smiles":"CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc23)cc1","inchi_key":"UAKWLVYMKBWHMX-RVDMUPIBSA-N","compound_aliases":"dmbi","target":"PDGFRB","MOA":"PDGFR inhibitor; VEGFR inhibitor","is_touchstone":1,"pubchem_cid":"5353593","chembl_id":"CHEMBL296455","molregno":71807,"PubChem_ID":5353593,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DMBI","MOAclue":"PDGFR receptor inhibitor; VEGFR inhibitor","mergeMOA":"PDGFR inhibitor; VEGFR inhibitor; PDGFR receptor inhibitor","t_gn_sym":"PDGFRB","mergeTargets":"PDGFRB","Ntar":1,"isLAD":true,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of the PI3K/AKT network; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; Signal Transduction; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K45841694","pert_iname":"IU1","canonical_smiles":"Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1","inchi_key":"JUWDSDKJBMFLHE-UHFFFAOYSA-N","compound_aliases":"IU-1","target":"USP14","MOA":"USP14 inhibitor","NameAliasMer":"IU1","mergeMOA":"USP14 inhibitor","mergeTargets":"USP14","Ntar":1,"isLAD":false,"Target_pathway":"Deubiquitination; Metabolism of proteins; Post-translational protein modification; Ub-specific processing proteases"}
{"pert_id":"BRD-K51816706","pert_iname":"oxindole-I","canonical_smiles":"O=C/1Nc2ccccc2C1=Cc3ccc[nH]3","inchi_key":"SEZFNTZQMWJIAI-FLIBITNWSA-N","compound_aliases":"oxindole-i","target":"KDR","MOA":"VEGFR inhibitor","is_touchstone":1,"pubchem_cid":"5908088","chembl_id":"CHEMBL86755","molregno":140950,"PubChem_ID":5908088,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"oxindole-I","MOAclue":"VEGFR inhibitor","mergeMOA":"VEGFR inhibitor","t_gn_sym":"AKT1; KDR; RET","mergeTargets":"KDR; AKT1; RET","Ntar":3,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Apoptosis; Axon guidance; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FLT3 Signaling; FOXO-mediated transcription; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Integrin cell surface interactions; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RAF/MAP kinase cascade; RET signaling; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; S Phase; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGFR in disease; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by WNT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation"}
{"pert_id":"BRD-K59204667","pert_iname":"DBeQ","canonical_smiles":"C(Nc1nc(NCc2ccccc2)c2ccccc2n1)c1ccccc1","inchi_key":"QAIMUUJJAJBPCL-UHFFFAOYSA-N","compound_aliases":"dbeq","target":"CASP3","MOA":"ATPase inhibitor","NameAliasMer":"DBeQ","mergeMOA":"ATPase inhibitor","mergeTargets":"CASP3","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Degradation of the extracellular matrix; Extracellular matrix organization; Immune System; Intrinsic Pathway for Apoptosis; NADE modulates death signalling; Other interleukin signaling; Programmed Cell Death; Pyroptosis; Regulated Necrosis; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Stimulation of the cell death response by PAK-2p34; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K61128465","pert_iname":"mdivi-1","canonical_smiles":"COc1cc(c(Cl)cc1Cl)-n1c(=S)[nH]c2ccccc2c1=O","inchi_key":"NZJKEVWTYMOYOR-UHFFFAOYSA-N","compound_aliases":"MDIVI-1","target":"DNM1","MOA":"Dynamin inhibitor","NameAliasMer":"mdivi-1","mergeMOA":"Dynamin inhibitor","mergeTargets":"DNM1","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Axon guidance; Clathrin-mediated endocytosis; Developmental Biology; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; Formation of annular gap junctions; Gap junction degradation; Gap junction trafficking; Gap junction trafficking and regulation; Immune System; Innate Immune System; L1CAM interactions; MHC class II antigen presentation; Membrane Trafficking; Nervous system development; Recycling pathway of L1; Retrograde neurotrophin signalling; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Vesicle-mediated transport"}
{"pert_id":"BRD-K30577245","pert_iname":"docetaxel","canonical_smiles":"CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C","inchi_key":"ZDZOTLJHXYCWBA-VCVYQWHSSA-N","compound_aliases":"docetaxil","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"73707494","NameAliasMer":"docetaxel","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"ABCB1; ABCG2; BCL2; GHRHR; KIF1A; KIF1B; KIF1C; KLK3; MAP2; MAP4; MAPT; NDC80; NR1I2; TUBA1A; TUBA1B; TUBA1C; TUBB; TUBB1; TYMP","mergeTargets":"TUBB; ABCB1; ABCG2; BCL2; GHRHR; KIF1A; KIF1B; KIF1C; KLK3; MAP2; MAP4; MAPT; NDC80; NR1I2; TUBA1A; TUBA1B; TUBA1C; TUBB1; TYMP","Ntar":19,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of AMPK downstream of NMDARs; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of NMDA receptors and postsynaptic events; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; COPI-dependent Golgi-to-ER retrograde traffic; Carboxyterminal post-translational modifications of tubulin; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Class B/2 (Secretin family receptors); Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytokine Signaling in Immune system; Disease; EML4 and NUDC in mitotic spindle formation; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Factors involved in megakaryocyte development and platelet production; Formation of tubulin folding intermediates by CCT/TriC; G alpha (s) signalling events; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucagon-type ligand receptors; Golgi-to-ER retrograde transport; Heme biosynthesis; Heme degradation; Hemostasis; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intrinsic Pathway for Apoptosis; Iron uptake and transport; Kinesins; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Membrane Trafficking; Metabolism; Metabolism of nucleotides; Metabolism of porphyrins; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Nuclear Receptor transcription pathway; Nucleobase catabolism; Nucleotide salvage; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Post NMDA receptor activation events; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Programmed Cell Death; Protein folding; Pyrimidine catabolism; Pyrimidine salvage; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases activate PKNs; RHOH GTPase cycle; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PLK1 Activity at G2/M Transition; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sealing of the nuclear envelope (NE) by ESCRT-III; Separation of Sister Chromatids; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The NLRP1 inflammasome; Transmission across Chemical Synapses; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K53792571","pert_iname":"inhibitor-BEC","canonical_smiles":"N[C@H](CSCCB(O)O)C(=O)O","inchi_key":"OTJHLDXXJHAZTN-SCSAIBSYSA-N","compound_aliases":"inhibitor-bec","target":"ARG1; ARG2","MOA":"Arginase inhibitor","NameAliasMer":"inhibitor-BEC","mergeMOA":"Arginase inhibitor","mergeTargets":"ARG1; ARG2","Ntar":2,"isLAD":false,"Target_pathway":"Immune System; Innate Immune System; Metabolism; Metabolism of amino acids and derivatives; Neutrophil degranulation; Urea cycle"}
{"pert_id":"BRD-K61829047","pert_iname":"7b-cis","canonical_smiles":"CCOC(=O)C=C/n1nnc(n1)-c1cccc(Cl)c1","inchi_key":"AICKZRPQDLFSPA-SREVYHEPSA-N","compound_aliases":"7B-CIS","target":"XPO1","MOA":"Exportin antagonist","is_touchstone":1,"pubchem_cid":"44589607","chembl_id":"CHEMBL520231","molregno":516422,"PubChem_ID":44589607,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"7b-cis","MOAclue":"Exportin antagonist","mergeMOA":"Exportin antagonist","t_gn_sym":"XPO1","mergeTargets":"XPO1","Ntar":1,"isLAD":false,"Target_pathway":"Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular responses to stimuli; Cellular responses to stress; Cyclin A/B1/B2 associated events during G2/M transition; Deactivation of the beta-catenin transactivating complex; Disease; Downregulation of TGF-beta receptor signaling; EML4 and NUDC in mitotic spindle formation; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Export of Viral Ribonucleoproteins from Nucleus; Extra-nuclear estrogen signaling; G2/M Transition; HIV Infection; HIV Life Cycle; Heme signaling; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; Infectious disease; Influenza Infection; Interactions of Rev with host cellular proteins; Late Phase of HIV Life Cycle; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism of RNA; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; NEP/NS2 Interacts with the Cellular Export Machinery; RHO GTPase Effectors; RHO GTPases Activate Formins; Regulation of mRNA stability by proteins that bind AU-rich elements; Resolution of Sister Chromatid Cohesion; Rev-mediated nuclear export of HIV RNA; Separation of Sister Chromatids; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; TGF-beta receptor signaling activates SMADs"}
{"pert_id":"BRD-A39255369","pert_iname":"DCPIB","canonical_smiles":"CCCCC1(Cc2cc(OCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C1CCCC1","inchi_key":"KHKGTPJPBOQECW-UHFFFAOYSA-N","compound_aliases":"dcpib","target":"SLC1A2","MOA":"Glutamate inhibitor; Gap junction modulator; Chloride channel antagonist","is_touchstone":1,"pubchem_cid":"10071166","chembl_id":"CHEMBL152557","molregno":256225,"PubChem_ID":10071166,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DCPIB","MOAclue":"Chloride channel blocker; Gap junction modulator; Glutamate inhibitor","mergeMOA":"Glutamate inhibitor; Gap junction modulator; Chloride channel antagonist; Chloride channel blocker","t_gn_sym":"SLC1A2","mergeTargets":"SLC1A2","Ntar":1,"isLAD":false,"Target_pathway":"Astrocytic Glutamate-Glutamine Uptake And Metabolism; Glutamate Neurotransmitter Release Cycle; Neuronal System; Neurotransmitter release cycle; Neurotransmitter uptake and metabolism In glial cells; SLC-mediated transmembrane transport; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K78455053","pert_iname":"wnt-c59","canonical_smiles":"Cc1cc(ccn1)-c1ccc(CC(=O)Nc2ccc(cc2)-c2cccnc2)cc1","inchi_key":"KHZOJCQBHJUJFY-UHFFFAOYSA-N","compound_aliases":"WNT-C59","target":"PORCN","MOA":"Porcupine inhibitor","NameAliasMer":"wnt-c59","mergeMOA":"Porcupine inhibitor","mergeTargets":"PORCN","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Diseases of signal transduction by growth factor receptors and second messengers; LGK974 inhibits PORCN; Signal Transduction; Signaling by WNT; Signaling by WNT in cancer; WNT ligand biogenesis and trafficking"}
{"pert_id":"BRD-K39160765","pert_iname":"4-chlorophenylguanidine","canonical_smiles":"NC(=N)Nc1ccc(Cl)cc1","inchi_key":"ZSJNJAJDBNFVCA-UHFFFAOYSA-N","compound_aliases":"4-CHLOROPHENYLGUANIDINE","target":"PLAUR","MOA":"Urokinase inhibitor","NameAliasMer":"4-chlorophenylguanidine","mergeMOA":"Urokinase inhibitor","mergeTargets":"PLAUR","Ntar":1,"isLAD":false,"Target_pathway":"Attachment of GPI anchor to uPAR; Dissolution of Fibrin Clot; Hemostasis; Immune System; Innate Immune System; Metabolism of proteins; Neutrophil degranulation; Post-translational modification: synthesis of GPI-anchored proteins; Post-translational protein modification"}
{"pert_id":"BRD-K97056771","pert_iname":"GNF-2","canonical_smiles":"NC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1","inchi_key":"WEVYNIUIFUYDGI-UHFFFAOYSA-N","compound_aliases":"HY-11007","target":"ABL1; BCR","MOA":"Abl kinase inhibitor","is_touchstone":1,"pubchem_cid":"5311510","chembl_id":"CHEMBL483847","molregno":485249,"PubChem_ID":5311510,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GNF-2","mergeMOA":"Abl kinase inhibitor","mergeTargets":"ABL1; BCR","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; CDC42 GTPase cycle; Cell Cycle; Cell Cycle, Mitotic; Cyclin D associated events in G1; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; FCGR3A-mediated phagocytosis; FGFR1 mutant receptor activation; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G1 Phase; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; Mitotic G1 phase and G1/S transition; Myogenesis; Nervous system development; Parasite infection; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of actin dynamics for phagocytic cup formation; Role of ABL in ROBO-SLIT signaling; Signal Transduction; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by ROBO receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by cytosolic FGFR1 fusion mutants; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A00376169","pert_iname":"KBG","canonical_smiles":"OC1O[C@@H]2COC(O[C@H]2[C@H](O)[C@H]1O)c1ccccc1","inchi_key":"FOLRUCXBTYDAQK-SFZUHQLGSA-N","compound_aliases":"kbg","target":"MME","MOA":"Neprilysin inhibitor","NameAliasMer":"KBG","mergeMOA":"Neprilysin inhibitor","mergeTargets":"MME","Ntar":1,"isLAD":false,"Target_pathway":"Immune System; Innate Immune System; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Neutrophil degranulation; Peptide hormone metabolism"}
{"pert_id":"BRD-K70159787","pert_iname":"SMI-4a","canonical_smiles":"FC(F)(F)c1cccc(c1)C=C1SC(=O)NC1=O","inchi_key":"NGJLOFCOEOHFKQ-VMPITWQZSA-N","compound_aliases":"SMI-4A","target":"PIM1","MOA":"Pim kinase inhibitor","NameAliasMer":"SMI-4a","mergeMOA":"Pim kinase inhibitor","mergeTargets":"PIM1","Ntar":1,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; FLT3 signaling in disease; Immune System; Interleukin-4 and Interleukin-13 signaling; STAT5 activation downstream of FLT3 ITD mutants; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by Interleukins"}
{"pert_id":"BRD-K78659596","pert_iname":"ixazomib","canonical_smiles":"CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O","inchi_key":"MXAYKZJJDUDWDS-LBPRGKRZSA-N","compound_aliases":"MLN-2238","target":"PSMB1","MOA":"Proteasome inhibitor","is_touchstone":1,"pubchem_cid":"25183872","chembl_id":"CHEMBL2141296","molregno":1413247,"PubChem_ID":25183872,"DrugBank_ID":"DB09570","pref_name":"IXAZOMIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2011,"availability_type":-1,"usan_stem":"-zomib","usan_stem_definition":"proteozome inhibitors","withdrawn_flag":0,"NameAliasMer":"ixazomib","mergeMOA":"Proteasome inhibitor","t_gn_sym":"PSMB5","mergeTargets":"PSMB1; PSMB5","Ntar":2,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Securin; APC/C:Cdc20 mediated degradation of mitotic proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AUF1 (hnRNP D0) binds and destabilizes mRNA; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; Antigen processing: Ubiquitination & Proteasome degradation; Apoptosis; Assembly of the pre-replicative complex; Asymmetric localization of PCP proteins; Autodegradation of Cdh1 by Cdh1:APC/C; Autodegradation of the E3 ubiquitin ligase COP1; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CDK-mediated phosphorylation and removal of Cdc6; CDT1 association with the CDC6:ORC:origin complex; CLEC7A (Dectin-1) signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Class I MHC mediated antigen processing & presentation; Cross-presentation of soluble exogenous antigens (endosomes); Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DNA Replication; DNA Replication Pre-Initiation; Dectin-1 mediated noncanonical NF-kB signaling; Defective CFTR causes cystic fibrosis; Degradation of AXIN; Degradation of DVL; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hh mutants abrogate ligand secretion; Hh mutants are degraded by ERAD; Host Interactions of HIV factors; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Intracellular signaling by second messengers; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK6/MAPK4 signaling; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of polyamines; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; NIK-->noncanonical NF-kB signaling; Neddylation; Negative regulation of NOTCH4 signaling; Nervous system development; Neutrophil degranulation; Orc1 removal from chromatin; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PCP/CE pathway; PIP3 activates AKT signaling; PTEN Regulation; Post-translational protein modification; Programmed Cell Death; RAF/MAP kinase cascade; RNA Polymerase II Transcription; ROS sensing by NFE2L2; RUNX1 regulates transcription of genes involved in differentiation of HSCs; Regulation of APC/C activators between G1/S and early anaphase; Regulation of Apoptosis; Regulation of HMOX1 expression and activity; Regulation of PTEN stability and activity; Regulation of RAS by GAPs; Regulation of RUNX2 expression and activity; Regulation of RUNX3 expression and activity; Regulation of activated PAK-2p34 by proteasome mediated degradation; Regulation of expression of SLITs and ROBOs; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Regulation of ornithine decarboxylase (ODC); S Phase; SCF(Skp2)-mediated degradation of p27/p21; SCF-beta-TrCP mediated degradation of Emi1; Separation of Sister Chromatids; Signal Transduction; Signaling by Hedgehog; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by ROBO receptors; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Stabilization of p53; Switching of origins to a post-replicative state; Synthesis of DNA; TCF dependent signaling in response to WNT; TCR signaling; TNFR2 non-canonical NF-kB pathway; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transport of small molecules; UCH proteinases; Ub-specific processing proteases; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; Vif-mediated degradation of APOBEC3G; Vpu mediated degradation of CD4; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K08109215","pert_iname":"I-BET-762","canonical_smiles":"CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12","inchi_key":"AAAQFGUYHFJNHI-SFHVURJKSA-N","compound_aliases":"GSK-525762A","target":"BRD4; BRD2; BRD3","MOA":"Bromodomain inhibitor","NameAliasMer":"I-BET-762","mergeMOA":"Bromodomain inhibitor","mergeTargets":"BRD4; BRD2; BRD3","Ntar":3,"isLAD":false,"Target_pathway":"Disease; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; Potential therapeutics for SARS; RNA Polymerase II Transcription; RUNX3 regulates p14-ARF; SARS-CoV Infections; Transcriptional regulation by RUNX3"}
{"pert_id":"BRD-K26997899","pert_iname":"D-64131","canonical_smiles":"COc1ccc2[nH]c(cc2c1)C(=O)c1ccccc1","inchi_key":"ICMIJSRDISNKOC-UHFFFAOYSA-N","compound_aliases":"SA-792574","target":"TUBB","MOA":"Microtubule inhibitor","is_touchstone":1,"pubchem_cid":"3921152","chembl_id":"CHEMBL140220","molregno":233076,"PubChem_ID":3921152,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"D-64131","mergeMOA":"Microtubule inhibitor","mergeTargets":"TUBB","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Disease; G2/M Transition; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic G2-G2/M phases; Mitotic Prometaphase; Neutrophil degranulation; Organelle biogenesis and maintenance; Potential therapeutics for SARS; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; SARS-CoV Infections"}
{"pert_id":"BRD-K54708045","pert_iname":"nTZDpa","canonical_smiles":"OC(=O)c1n(Cc2ccc(Cl)cc2)c2ccc(Cl)cc2c1Sc1ccccc1","inchi_key":"VUPOTURDKDMIGQ-UHFFFAOYSA-N","compound_aliases":"ntzdpa","target":"PPARG","MOA":"PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"9954280","chembl_id":"CHEMBL370152","molregno":330802,"PubChem_ID":9954280,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"nTZDpa","MOAclue":"PPAR receptor agonist","mergeMOA":"PPAR receptor agonist","t_gn_sym":"PPARG","mergeTargets":"PPARG","Ntar":1,"isLAD":false,"Target_pathway":"Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K10870738","pert_iname":"CDC","canonical_smiles":"Oc1ccc(/C=C(/C#N)C(=O)OCC=Cc2ccccc2)cc1O","inchi_key":"XGHYFEJMJXGPGN-CHLGNXTCSA-N","compound_aliases":"cdc","target":"ALOX12","MOA":"Lipoxygenase inhibitor","is_touchstone":1,"pubchem_cid":"14840979","chembl_id":"CHEMBL37141","molregno":52655,"PubChem_ID":14840979,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CDC","MOAclue":"Lipoxygenase inhibitor","mergeMOA":"Lipoxygenase inhibitor","t_gn_sym":"ALOX12; ALOX5","mergeTargets":"ALOX12; ALOX5","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of DPAn-6 SPMs; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Neutrophil degranulation; Signaling by Interleukins; Synthesis of 12-eicosatetraenoic acid derivatives; Synthesis of 5-eicosatetraenoic acids; Synthesis of Hepoxilins (HX) and Trioxilins (TrX); Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX)"}
{"pert_id":"BRD-K63923597","pert_iname":"barasertib-HQPA","canonical_smiles":"CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1","inchi_key":"QYZOGCMHVIGURT-UHFFFAOYSA-N","compound_aliases":"barasertib-hqpa","target":"AURKB","MOA":"Aurora kinase inhibitor","is_touchstone":1,"pubchem_cid":"16007391","chembl_id":"CHEMBL215152","molregno":363083,"PubChem_ID":16007391,"pref_name":"AZD-1152-HQPA","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"barasertib-HQPA","mergeMOA":"Aurora kinase inhibitor","mergeTargets":"AURKB","Ntar":1,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; EML4 and NUDC in mitotic spindle formation; Gene expression (Transcription); Generic Transcription Pathway; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Regulation of MECP2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K09638361","pert_iname":"IC-261","canonical_smiles":"COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC)c1","inchi_key":"JBJYTZXCZDNOJW-JLHYYAGUSA-N","compound_aliases":"SA-63133","target":"CSNK1E","MOA":"Casein kinase inhibitor","is_touchstone":1,"pubchem_cid":"5288600","chembl_id":"CHEMBL489156","molregno":491436,"PubChem_ID":5288600,"DrugBank_ID":"DB03083","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"IC-261","mergeMOA":"Casein kinase inhibitor","mergeTargets":"CSNK1E","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Circadian Clock; G2/M Transition; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Major pathway of rRNA processing in the nucleolus and cytosol; Metabolism of RNA; Mitotic G2-G2/M phases; Mitotic Prometaphase; Organelle biogenesis and maintenance; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Signal Transduction; Signaling by WNT; TCF dependent signaling in response to WNT; WNT mediated activation of DVL; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-K69837166","pert_iname":"trap-101","canonical_smiles":"CCn1c2ccccc2n(C2=C(CO)CN(CC3CCCCCCC3)CC2)c1=O","inchi_key":"DCRGHMJXEBSRQG-UHFFFAOYSA-N","compound_aliases":"TRAP-101","target":"OPRL1","MOA":"NOP receptor antagonist; Opioid receptor antagonist","is_touchstone":1,"pubchem_cid":"11494970","chembl_id":"CHEMBL3182208","molregno":1671499,"PubChem_ID":11494970,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"trap-101","MOAclue":"Nociceptin/orphanin FQ (NOP) receptor antagonist; Opioid receptor antagonist","mergeMOA":"NOP receptor antagonist; Opioid receptor antagonist; Nociceptin/orphanin FQ (NOP) receptor antagonist","t_gn_sym":"OPRL1","mergeTargets":"OPRL1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K17896185","pert_iname":"FIT","canonical_smiles":"CCC(=O)N(C1CCN(CCc2ccc(cc2)N=C=S)CC1)c1ccccc1","inchi_key":"VDKBIFPJULZUPU-UHFFFAOYSA-N","compound_aliases":"fit","target":"OPRD1","MOA":"Opioid receptor agonist","is_touchstone":1,"pubchem_cid":"84008","chembl_id":"CHEMBL274844","molregno":10015,"PubChem_ID":84008,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"FIT","MOAclue":"Opioid receptor agonist","mergeMOA":"Opioid receptor agonist","t_gn_sym":"OPRD1","mergeTargets":"OPRD1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Interleukin-4 and Interleukin-13 signaling; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-K09635314","pert_iname":"m-3M3FBS","canonical_smiles":"Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F","inchi_key":"ZIIUUSVHCHPIQD-UHFFFAOYSA-N","compound_aliases":"M-3M3FBS","target":"PLCB2; PLCB3; PLCD1; PLCG1; PLCG2","MOA":"Phospholipase activator","is_touchstone":1,"pubchem_cid":"761523","chembl_id":"CHEMBL1394135","molregno":818019,"PubChem_ID":761523,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"m-3M3FBS","mergeMOA":"Phospholipase activator","t_gn_sym":"PLCB2; PLCB3; PLCD1; PLCG1; PLCG2","mergeTargets":"PLCB2; PLCB3; PLCD1; PLCG1; PLCG2","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Activated NTRK2 signals through PLCG1; Activated NTRK3 signals through PLCG1; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antiviral mechanism by IFN-stimulated genes; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Ca2+ pathway; Cell surface interactions at the vascular wall; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cytokine Signaling in Immune system; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; Dectin-2 family; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; EGFR interacts with phospholipase C-gamma; Erythropoietin activates Phospholipase C gamma (PLCG); FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCGR3A-mediated IL10 synthesis; Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Free fatty acids regulate insulin secretion; G alpha (i) signalling events; G alpha (q) signalling events; G beta:gamma signalling through PLC beta; G-protein beta:gamma signalling; G-protein mediated events; GPCR downstream signalling; GPVI-mediated activation cascade; Generation of second messenger molecules; Hemostasis; ISG15 antiviral mechanism; Immune System; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Integration of energy metabolism; Interferon Signaling; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; PECAM1 interactions; PLC beta mediated events; PLC-gamma1 signalling; PLCG1 events in ERBB2 signaling; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipase C-mediated cascade; FGFR4; Platelet activation, signaling and aggregation; Presynaptic function of Kainate receptors; RET signaling; Regulation of insulin secretion; Role of phospholipids in phagocytosis; Role of second messengers in netrin-1 signaling; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Synthesis of IP3 and IP4 in the cytosol; TCR signaling; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K04548931","pert_iname":"epirubicin","canonical_smiles":"COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO","inchi_key":"AOJJSUZBOXZQNB-VTZDEGQISA-N","compound_aliases":"pidorubicine","target":"TOP2A","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"32875","chembl_id":"CHEMBL6608","molregno":691,"PubChem_ID":32875,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"epirubicin","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"CHD1; TOP2A","mergeTargets":"TOP2A; CHD1","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; ESR-mediated signaling; Estrogen-dependent gene expression; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Signal Transduction; Signaling by Nuclear Receptors; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K99475619","pert_iname":"genz-644282","canonical_smiles":"CNCCn1c2c(cnc3cc4OCOc4cc23)c2cc(OC)c(OC)cc2c1=O","inchi_key":"BAORCAMWLWRZQG-UHFFFAOYSA-N","compound_aliases":"GENZ-644282","target":"TOP1","MOA":"Topoisomerase inhibitor","NameAliasMer":"genz-644282","mergeMOA":"Topoisomerase inhibitor","mergeTargets":"TOP1","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism of proteins; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins"}
{"pert_id":"BRD-K08807999","pert_iname":"NO-ASA","canonical_smiles":"CC(=O)Oc1ccccc1C(=O)Oc1cccc(CO[N+]([O-])=O)c1","inchi_key":"IOJUJUOXKXMJNF-UHFFFAOYSA-N","compound_aliases":"no-asa","target":"PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":0,"pubchem_cid":"119032","chembl_id":"CHEMBL374385","molregno":377380,"PubChem_ID":119032,"DrugBank_ID":"DB12445","pref_name":"NCX-4016","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"NO-ASA","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS2","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K93632104","pert_iname":"salicylic-acid","canonical_smiles":"OC(=O)c1ccccc1O","inchi_key":"YGSDEFSMJLZEOE-UHFFFAOYSA-N","compound_aliases":"sodium-salicylate","target":"PTGS1","MOA":"Cyclooxygenase inhibitor; Prostanoid receptor inhibitor; Prostanoid receptor antagonist","NameAliasMer":"salicylic-acid","mergeMOA":"Cyclooxygenase inhibitor; Prostanoid receptor inhibitor; Prostanoid receptor antagonist","mergeTargets":"PTGS1","Ntar":1,"isLAD":true,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; COX reactions; Fatty acid metabolism; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K45662124","pert_iname":"3'-fluorobenzylspiperone","canonical_smiles":"Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CN(Cc1cccc(F)c1)C2=O)c1ccccc1","inchi_key":"DXZKTRNEOISOCA-UHFFFAOYSA-N","compound_aliases":"3'-FLUOROBENZYLSPIPERONE","target":"DRD2","MOA":"Dopamine receptor ligand","NameAliasMer":"3'-fluorobenzylspiperone","mergeMOA":"Dopamine receptor ligand","mergeTargets":"DRD2","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A80928489","pert_iname":"1-monopalmitin","canonical_smiles":"CCCCCCCCCCCCCCCC(=O)OCC(O)CO","inchi_key":"QHZLMUACJMDIAE-UHFFFAOYSA-N","compound_aliases":"1-MONOPALMITIN","target":"ABCB1","MOA":"P-glycoprotein inhibitor","is_touchstone":1,"pubchem_cid":"14900","chembl_id":"CHEMBL1078140","molregno":618061,"PubChem_ID":14900,"pref_name":"GLYCEROL MONOPALMITATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"1-monopalmitin","MOAclue":"P-glycoprotein inhibitor","mergeMOA":"P-glycoprotein inhibitor","t_gn_sym":"ABCB1","mergeTargets":"ABCB1","Ntar":1,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Metabolism; Transport of small molecules"}
{"pert_id":"BRD-A16694057","pert_iname":"BADGE","canonical_smiles":"CC(C)(c1ccc(OCC2CO2)cc1)c3ccc(OCC4CO4)cc3","inchi_key":"LCFVJGUPQDGYKZ-UHFFFAOYSA-N","compound_aliases":"badge","target":"PPARG","MOA":"PPAR receptor antagonist","is_touchstone":1,"pubchem_cid":"6994089","NameAliasMer":"BADGE","mergeMOA":"PPAR receptor antagonist","mergeTargets":"PPARG","Ntar":1,"isLAD":false,"Target_pathway":"Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K24859147","pert_iname":"KIN001-242","canonical_smiles":"COCCNCCCn1c(C(=O)CF)c(-c2ccc(C)cc2)c2c(N)ncnc12","inchi_key":"UPTQGXMIZXGVSC-UHFFFAOYSA-N","compound_aliases":"KIN-001-242","target":"RPS6KA3","MOA":"Protein kinase inhibitor","is_touchstone":1,"pubchem_cid":"56965963","chembl_id":"CHEMBL2132289","molregno":1404240,"PubChem_ID":56965963,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KIN001-242","MOAclue":"Protein kinase inhibitor","mergeMOA":"Protein kinase inhibitor","t_gn_sym":"RPS6KA3","mergeTargets":"RPS6KA3","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Axon guidance; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Developmental Biology; ERK/MAPK targets; G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Immune System; Innate Immune System; Interleukin-17 signaling; L1CAM interactions; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Post NMDA receptor activation events; RSK activation; Recycling pathway of L1; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K17378184","pert_iname":"BP-897","canonical_smiles":"COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1","inchi_key":"MNHDKMDLOJSCGN-UHFFFAOYSA-N","compound_aliases":"PRESTWICK-559","target":"DRD3","MOA":"Dopamine receptor agonist","is_touchstone":1,"pubchem_cid":"3038495","chembl_id":"CHEMBL25236","molregno":33870,"PubChem_ID":3038495,"pref_name":"BP-897","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BP-897","mergeMOA":"Dopamine receptor agonist","mergeTargets":"DRD3","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A71203467","pert_iname":"L-stepholidine","canonical_smiles":"COc1cc2CCN3Cc4c(OC)c(O)ccc4CC3c2cc1O","inchi_key":"JKPISQIIWUONPB-UHFFFAOYSA-N","compound_aliases":"l-stepholidine","target":"DRD1; DRD2","MOA":"Dopamine receptor agonist; Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"6917970","chembl_id":"CHEMBL487387","molregno":442585,"PubChem_ID":6917970,"pref_name":"STEPHOLIDINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-stepholidine","mergeMOA":"Dopamine receptor agonist; Dopamine receptor antagonist","t_gn_sym":"DRD1","mergeTargets":"DRD1; DRD2","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K00312224","pert_iname":"PPT","canonical_smiles":"CCCc1c(nn(c1-c1ccc(O)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1","inchi_key":"IOTXSIGGFRQYKW-UHFFFAOYSA-N","compound_aliases":"ppt","target":"ESR1","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"6095481","NameAliasMer":"PPT","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"ESR1","mergeTargets":"ESR1","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K40919711","pert_iname":"BAPTA-AM","canonical_smiles":"CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)c1ccccc1OCCOc2ccccc2N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C","inchi_key":"YJIYWYAMZFVECX-UHFFFAOYSA-N","compound_aliases":"bapta-am","target":"KCNA3; KCNA5; KCNH2","MOA":"Potassium channel blocker","is_touchstone":1,"pubchem_cid":"2293","chembl_id":"CHEMBL1608767","molregno":1032651,"PubChem_ID":2293,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BAPTA-AM","MOAclue":"Potassium channel blocker","mergeMOA":"Potassium channel blocker","t_gn_sym":"KCNA3; KCNA5; KCNH2","mergeTargets":"KCNA3; KCNA5; KCNH2","Ntar":3,"isLAD":false,"Target_pathway":"Cardiac conduction; Muscle contraction; Neuronal System; Phase 3 - rapid repolarisation; Potassium Channels; Voltage gated Potassium channels"}
{"pert_id":"BRD-A18497530","pert_iname":"5-iodotubercidin","canonical_smiles":"Nc1ncnc2n(cc(I)c12)C3OC(CO)C(O)C3O","inchi_key":"WHSIXKUPQCKWBY-UHFFFAOYSA-N","compound_aliases":"5-IODOTUBERCIDIN","target":"MAPK3","MOA":"Adenosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"1830","chembl_id":"CHEMBL63388","molregno":102230,"PubChem_ID":1830,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"5-iodotubercidin","MOAclue":"Adenosine kinase inhibitor","mergeMOA":"Adenosine kinase inhibitor","t_gn_sym":"ADK; CSNK1G2; DOT1L; GSG2; HASPIN; LRRK2; MAPK3","mergeTargets":"MAPK3; ADK; CSNK1G2; DOT1L; GSG2; HASPIN; LRRK2","Ntar":7,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Activation of the AP-1 family of transcription factors; Advanced glycosylation endproduct receptor signaling; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptotic factor-mediated response; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of apoptosome; Frs2-mediated activation; G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; Hemostasis; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interferon Signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism; Metabolism of lipids; Metabolism of nucleotides; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Nuclear events stimulated by ALK signaling in cancer; Nucleotide salvage; Oncogene Induced Senescence; Oncogenic MAPK signaling; Oxidative Stress Induced Senescence; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKMTs methylate histone lysines; PTEN Regulation; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Programmed Cell Death; Prolonged ERK activation events; Purine salvage; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of HSF1-mediated heat shock response; Regulation of PTEN gene transcription; Regulation of actin dynamics for phagocytic cup formation; Regulation of the apoptosome activity; Response of Mtb to phagocytosis; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal attenuation; Signal transduction by L1; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by WNT; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Sphingolipid de novo biosynthesis; Sphingolipid metabolism; Spry regulation of FGF signaling; Suppression of apoptosis; TCF dependent signaling in response to WNT; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX2; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A96485169","pert_iname":"EBPC","canonical_smiles":"CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O","inchi_key":"FQMSSTZJKSWSMP-UHFFFAOYSA-N","compound_aliases":"ebpc","target":"AKR1B1","MOA":"Aldose reductase inhibitor","is_touchstone":1,"pubchem_cid":"54677973","chembl_id":"CHEMBL269550","molregno":2156,"PubChem_ID":54677973,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EBPC","MOAclue":"Aldose reductase inhibitor","mergeMOA":"Aldose reductase inhibitor","t_gn_sym":"AKR1A1; AKR1B1","mergeTargets":"AKR1B1; AKR1A1","Ntar":2,"isLAD":false,"Target_pathway":"Biological oxidations; Formation of xylulose-5-phosphate; Fructose biosynthesis; Fructose metabolism; Glutathione conjugation; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Phase II - Conjugation of compounds; Pregnenolone biosynthesis"}
{"pert_id":"BRD-A65145453","pert_iname":"ATPA","canonical_smiles":"CC(C)(C)c1onc(O)c1CC(N)C(O)=O","inchi_key":"PIXJURSCCVBKRF-UHFFFAOYSA-N","compound_aliases":"atpa","target":"GRIK1","MOA":"Glutamate receptor agonist","is_touchstone":1,"pubchem_cid":"2253","NameAliasMer":"ATPA","MOAclue":"Glutamate receptor agonist","mergeMOA":"Glutamate receptor agonist","t_gn_sym":"GRIK1","mergeTargets":"GRIK1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of Ca-permeable Kainate Receptor; Activation of Na-permeable kainate receptors; Activation of kainate receptors upon glutamate binding; Ionotropic activity of kainate receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K26015241","pert_iname":"ODQ","canonical_smiles":"O=c1onc2cnc3ccccc3n12","inchi_key":"LZMHWZHOZLVYDL-UHFFFAOYSA-N","compound_aliases":"odq","target":"GUCY1A2","MOA":"Guanylyl cyclase inhibitor","is_touchstone":1,"pubchem_cid":"1456","chembl_id":"CHEMBL598952","molregno":600179,"PubChem_ID":1456,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ODQ","MOAclue":"Guanylyl cyclase inhibitor","mergeMOA":"Guanylyl cyclase inhibitor","t_gn_sym":"GUCY1A2; GUCY1A3; GUCY1B3","mergeTargets":"GUCY1A2; GUCY1A3; GUCY1B3","Ntar":3,"isLAD":false,"Target_pathway":"Hemostasis; Muscle contraction; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; Smooth Muscle Contraction"}
{"pert_id":"BRD-K25649279","pert_iname":"2-iodomelatonin","canonical_smiles":"COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1","inchi_key":"FJDDSMSDZHURBJ-UHFFFAOYSA-N","compound_aliases":"2-IODOMELATONIN","target":"MTNR1A; MTNR1B; NQO2","MOA":"Melatonin receptor agonist","NameAliasMer":"2-iodomelatonin","mergeMOA":"Melatonin receptor agonist","mergeTargets":"MTNR1A; MTNR1B; NQO2","Ntar":3,"isLAD":false,"Target_pathway":"Biological oxidations; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Metabolism; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K41869275","pert_iname":"2-phenylmelatonin","canonical_smiles":"COc1ccc2[nH]c(c(CCNC(C)=O)c2c1)-c1ccccc1","inchi_key":"OFCLARYYBGKCHN-UHFFFAOYSA-N","compound_aliases":"2-PHENYLMELATONIN","target":"MTNR1A; MTNR1B","MOA":"Melatonin receptor agonist","NameAliasMer":"2-phenylmelatonin","mergeMOA":"Melatonin receptor agonist","mergeTargets":"MTNR1A; MTNR1B","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A33084410","pert_iname":"5'-guanidinonaltrindole","canonical_smiles":"NC(=N)Nc1ccc2[nH]c3C4Oc5c6c(CC7N(CC8CC8)CCC46C7(O)Cc3c2c1)ccc5O","inchi_key":"VLNHDKDBGWXJEE-UHFFFAOYSA-N","compound_aliases":"5'-GUANIDINONALTRINDOLE","target":"OPRK1","MOA":"Opioid receptor antagonist","is_touchstone":1,"pubchem_cid":"9826034","chembl_id":"CHEMBL485832","molregno":447055,"PubChem_ID":9826034,"pref_name":"GUANIDINONALTRINDOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"5'-guanidinonaltrindole","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","mergeTargets":"OPRK1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; MECP2 regulates neuronal receptors and channels; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A55484088","pert_iname":"BNTX","canonical_smiles":"Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)C(C[C@@]35O)=Cc1ccccc1","inchi_key":"WXOUFNFMPVMGFZ-WLNGDWEISA-N","compound_aliases":"bntx","target":"OPRD1","MOA":"Opioid receptor antagonist","is_touchstone":1,"pubchem_cid":"6438353","chembl_id":"CHEMBL101519","molregno":164404,"PubChem_ID":6438353,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BNTX","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"OPRD1; OPRK1; OPRM1","mergeTargets":"OPRD1; OPRK1; OPRM1","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K95837862","pert_iname":"JDTic","canonical_smiles":"CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1","inchi_key":"ZLVXBBHTMQJRSX-VMGNSXQWSA-N","compound_aliases":"jdtic","target":"OPRK1","MOA":"Opioid receptor antagonist","NameAliasMer":"JDTic","mergeMOA":"Opioid receptor antagonist","mergeTargets":"OPRK1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; MECP2 regulates neuronal receptors and channels; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K30197592","pert_iname":"5-methoxytryptamine","canonical_smiles":"COc1ccc2[nH]cc(CCN)c2c1","inchi_key":"JTEJPPKMYBDEMY-UHFFFAOYSA-N","compound_aliases":"5-METHOXYTRYPTAMINE","target":"HTR2A; HTR6","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"1833","chembl_id":"CHEMBL8165","molregno":2207,"PubChem_ID":1833,"pref_name":"5-METHOXYTRYPTAMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"5-methoxytryptamine","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1B; HTR1D; HTR1E; HTR1F; HTR4; HTR5A; HTR6; HTR7; TRPM8","mergeTargets":"HTR2A; HTR6; HTR1B; HTR1D; HTR1E; HTR1F; HTR4; HTR5A; HTR7; TRPM8","Ntar":10,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Ion channel transport; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K75844781","pert_iname":"mCPP","canonical_smiles":"Clc1cccc(c1)N1CCNCC1","inchi_key":"VHFVKMTVMIZMIK-UHFFFAOYSA-N","compound_aliases":"mcpp","target":"HTR1D; HTR2A; HTR2B; HTR2C","MOA":"Serotonin receptor agonist","NameAliasMer":"mCPP","mergeMOA":"Serotonin receptor agonist","mergeTargets":"HTR1D; HTR2A; HTR2B; HTR2C","Ntar":4,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K62056274","pert_iname":"N-methylquipazine","canonical_smiles":"CN1CCN(CC1)c1ccc2ccccc2n1","inchi_key":"HOMWNUXPSJQSSU-UHFFFAOYSA-N","compound_aliases":"n-methylquipazine","target":"HTR2A; HTR3A; HTR3B","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"5013","chembl_id":"CHEMBL288591","molregno":58349,"PubChem_ID":5013,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"N-methylquipazine","mergeMOA":"Serotonin receptor agonist","mergeTargets":"HTR2A; HTR3A; HTR3B","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A31195449","pert_iname":"TCB2","canonical_smiles":"COc1cc(Br)c(OC)c2CC(CN)c21","inchi_key":"MPBCKKVERDTCEL-UHFFFAOYSA-N","compound_aliases":"TCB-2","target":"HTR2A","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"16046239","chembl_id":"CHEMBL212197","molregno":358277,"PubChem_ID":16046239,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TCB2","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","mergeTargets":"HTR2A","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K94887716","pert_iname":"TFMPP","canonical_smiles":"FC(F)(F)c1cccc(c1)N2CCNCC2","inchi_key":"KKIMDKMETPPURN-UHFFFAOYSA-N","compound_aliases":"tfmpp","target":"HTR1D; HTR2A","MOA":"Serotonin receptor agonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"4296","chembl_id":"CHEMBL274866","molregno":6182,"PubChem_ID":4296,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TFMPP","MOAclue":"Serotonin receptor agonist; Serotonin receptor antagonist","mergeMOA":"Serotonin receptor agonist; Serotonin receptor antagonist","t_gn_sym":"HTR1E; HTR1F","mergeTargets":"HTR1D; HTR2A; HTR1E; HTR1F","Ntar":4,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K26573499","pert_iname":"DMAB-anabaseine","canonical_smiles":"CN(C)c1ccc(cc1)C=C1CCCN=C/1c1cccnc1","inchi_key":"KHUUTHZSRXABAC-DTQAZKPQSA-N","compound_aliases":"dmab-anabaseine","target":"CHRNA7","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"DMAB-anabaseine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"CHRNA7","mergeTargets":"CHRNA7","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K72004355","pert_iname":"CFTRinh-172","canonical_smiles":"OC(=O)c1ccc(cc1)C=C1SC(=S)N(C1=O)c1cccc(c1)C(F)(F)F","inchi_key":"JIMHYXZZCWVCMI-RIYZIHGNSA-N","compound_aliases":"CFTRINH-172","target":"CFTR","MOA":"Chloride channel antagonist","NameAliasMer":"CFTRinh-172","mergeMOA":"Chloride channel antagonist","mergeTargets":"CFTR","Ntar":1,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Aggrephagy; Autophagy; Cargo recognition for clathrin-mediated endocytosis; Chaperone Mediated Autophagy; Clathrin-mediated endocytosis; Defective CFTR causes cystic fibrosis; Deubiquitination; Disease; Disorders of transmembrane transporters; Late endosomal microautophagy; Macroautophagy; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; Selective autophagy; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K64746805","pert_iname":"MBCQ","canonical_smiles":"Clc1ccc2ncnc(NCc3ccc4OCOc4c3)c2c1","inchi_key":"CNODHOSDWZLJGA-UHFFFAOYSA-N","compound_aliases":"mbcq","target":"PDE5A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"6610310","chembl_id":"CHEMBL66620","molregno":103413,"PubChem_ID":6610310,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MBCQ","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE5A","mergeTargets":"PDE5A","Ntar":1,"isLAD":false,"Target_pathway":"Hemostasis; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; cGMP effects"}
{"pert_id":"BRD-K65285700","pert_iname":"GP-1a","canonical_smiles":"Cc1ccc-2c(Cc3c(nn(c-23)-c2ccc(Cl)cc2Cl)C(=O)NN2CCCCC2)c1","inchi_key":"FNOMTMVRTBHRET-UHFFFAOYSA-N","compound_aliases":"GP-1A","target":"CNR2","MOA":"Cannabinoid receptor agonist","is_touchstone":1,"pubchem_cid":"10252734","chembl_id":"CHEMBL216276","molregno":364529,"PubChem_ID":10252734,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GP-1a","mergeMOA":"Cannabinoid receptor agonist","mergeTargets":"CNR2","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K34608650","pert_iname":"GP-2a","canonical_smiles":"Cc1ccc-2c(Cc3c(nn(c-23)-c2ccc(Cl)cc2Cl)C(=O)NC2CCCCC2)c1","inchi_key":"SPEFJYZGXZENAF-UHFFFAOYSA-N","compound_aliases":"GP-2A","target":"CNR2","MOA":"Cannabinoid receptor agonist","is_touchstone":1,"pubchem_cid":"16094766","chembl_id":"CHEMBL216735","molregno":364615,"PubChem_ID":16094766,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GP-2a","mergeMOA":"Cannabinoid receptor agonist","mergeTargets":"CNR2","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-M66874015","pert_iname":"quetiapine","canonical_smiles":"OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12","inchi_key":"URKOMYMAXPYINW-UHFFFAOYSA-N","compound_aliases":"quetiapine-fumarate","target":"DRD1; DRD2; HRH1; HTR1A; HTR1D; HTR1E; HTR2A","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"5002","chembl_id":"CHEMBL716","molregno":34234,"PubChem_ID":5002,"DrugBank_ID":"DB01224","pref_name":"QUETIAPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1996,"availability_type":1,"usan_stem":"-tiapine","usan_stem_definition":"antipsychotics (dibenzothiazepine derivatives)","indication_class":"Antipsychotic","withdrawn_flag":0,"NameAliasMer":"quetiapine","MOAclue":"Dopamine receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; DRD1; DRD3; DRD4; HRH1; HTR1B; HTR1D; HTR1E; HTR1F; HTR3A; HTR6; HTR7; SLC6A2","mergeTargets":"DRD1; DRD2; HRH1; HTR1A; HTR1D; HTR1E; HTR2A; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; DRD3; DRD4; HTR1B; HTR1F; HTR3A; HTR6; HTR7; SLC6A2","Ntar":23,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K76568384","pert_iname":"PHTPP","canonical_smiles":"Oc1ccc(cc1)-c1c(nn2c(cc(nc12)C(F)(F)F)C(F)(F)F)-c1ccccc1","inchi_key":"AEZPAUSGTAHLOQ-UHFFFAOYSA-N","compound_aliases":"phtpp","target":"ESR2","MOA":"Estrogen receptor antagonist","is_touchstone":1,"pubchem_cid":"11201035","chembl_id":"CHEMBL191066","molregno":317072,"PubChem_ID":11201035,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PHTPP","MOAclue":"Estrogen receptor antagonist","mergeMOA":"Estrogen receptor antagonist","t_gn_sym":"ESR2","mergeTargets":"ESR2","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RNA Polymerase II Transcription; Signal Transduction; Signaling by Nuclear Receptors"}
{"pert_id":"BRD-K20755323","pert_iname":"SKI-II","canonical_smiles":"Oc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2)cc1","inchi_key":"ZFGXZJKLOFCECI-UHFFFAOYSA-N","compound_aliases":"SA-792728","target":"SPHK1","MOA":"Sphingosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"753704","chembl_id":"CHEMBL1076555","molregno":612738,"PubChem_ID":753704,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SKI-II","mergeMOA":"Sphingosine kinase inhibitor","t_gn_sym":"SPHK1","mergeTargets":"SPHK1","Ntar":1,"isLAD":false,"Target_pathway":"Association of TriC/CCT with target proteins during biosynthesis; Chaperonin-mediated protein folding; ESR-mediated signaling; Extra-nuclear estrogen signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Protein folding; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Sphingolipid de novo biosynthesis; Sphingolipid metabolism; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K27450477","pert_iname":"EHNA","canonical_smiles":"CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12","inchi_key":"IOSAAWHGJUZBOG-MNOVXSKESA-N","compound_aliases":"ehna","target":"ADA; PDE2A","MOA":"Adenosine deaminase inhibitor","is_touchstone":1,"pubchem_cid":"359137","NameAliasMer":"EHNA","MOAclue":"Adenosine deaminase inhibitor","mergeMOA":"Adenosine deaminase inhibitor","t_gn_sym":"ADA; ADORA2A; PDE2A","mergeTargets":"ADA; PDE2A; ADORA2A","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of nucleotides; Metabolism of proteins; NGF-independant TRKA activation; Nitric oxide stimulates guanylate cyclase; Nucleotide salvage; Nucleotide-like (purinergic) receptors; Platelet homeostasis; Purine salvage; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism; cGMP effects"}
{"pert_id":"BRD-K01824921","pert_iname":"DPCPX","canonical_smiles":"CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)C1CCCC1","inchi_key":"FFBDFADSZUINTG-UHFFFAOYSA-N","compound_aliases":"dpcpx","target":"ADORA1","MOA":"Adenosine receptor antagonist","NameAliasMer":"DPCPX","mergeMOA":"Adenosine receptor antagonist","mergeTargets":"ADORA1","Ntar":1,"isLAD":false,"Target_pathway":"Adenosine P1 receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K62965247","pert_iname":"tipifarnib-P2","canonical_smiles":"Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2n(C)c(=O)cc(-c3cccc(Cl)c3)c2c1","inchi_key":"PLHJCIYEEKOWNM-HHHXNRCGSA-N","compound_aliases":"TIPIFARNIB-P2","target":"FNTA; FNTB","MOA":"Farnesyltransferase inhibitor","is_touchstone":1,"pubchem_cid":"159324","chembl_id":"CHEMBL289228","molregno":56713,"PubChem_ID":159324,"DrugBank_ID":"DB04960","pref_name":"TIPIFARNIB","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2002,"usan_stem":"-farnib","usan_stem_definition":"farnesyl transferase inhibitor","withdrawn_flag":0,"mechanism_of_action":"Protein farnesyltransferase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Inhibits isolated human FPT with IC50s of 0.86 nm and 7.9 nm observed for a lamin B peptide and for the K-RasB peptide, respectively. Competitive inhibitor for both the K-ras and lamin B1 peptide substrates (Ki = 0.5 nm) and noncompetitive for the farnesylpyrophosphate substrate.","NameAliasMer":"tipifarnib-P2","MOAclue":"farnesyltransferase inhibitor","mergeMOA":"Farnesyltransferase inhibitor; farnesyltransferase inhibitor; Protein farnesyltransferase inhibitor","t_gn_sym":"FNTA; FNTB","mergeTargets":"FNTA; FNTB","Ntar":2,"isLAD":false,"Target_pathway":"Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Inactivation, recovery and regulation of the phototransduction cascade; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; Sensory Perception; Signal Transduction; The phototransduction cascade; Visual phototransduction"}
{"pert_id":"BRD-K05653692","pert_iname":"DL-PDMP","canonical_smiles":"CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c2ccccc2","inchi_key":"UYNCFCUHRNOSCN-FYYLOGMGSA-N","compound_aliases":"dl-pdmp","target":"ASAH1; UGCG","MOA":"Glucosyltransferase inhibitor","is_touchstone":1,"pubchem_cid":"16219895","chembl_id":"CHEMBL1255585","molregno":705700,"PubChem_ID":16219895,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DL-PDMP","MOAclue":"Glucosyltransferase inhibitor","mergeMOA":"Glucosyltransferase inhibitor","t_gn_sym":"ASAH1; UGCG","mergeTargets":"ASAH1; UGCG","Ntar":2,"isLAD":true,"Target_pathway":"Glycosphingolipid metabolism; Immune System; Innate Immune System; Metabolism; Metabolism of lipids; Neutrophil degranulation; Sphingolipid metabolism"}
{"pert_id":"BRD-A87125127","pert_iname":"3-matida","canonical_smiles":"Cc1cc(sc1C(N)C(=O)O)C(=O)O","inchi_key":"KOMWRBFEDDEWEP-UHFFFAOYSA-N","compound_aliases":"3-MATIDA","target":"GRM1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"10398360","chembl_id":"CHEMBL1322301","molregno":746185,"PubChem_ID":10398360,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"3-matida","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRM1","mergeTargets":"GRM1","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A18202423","pert_iname":"CPCCOEt","canonical_smiles":"CCOC(=O)C12CC2C(=NO)c3ccccc3O1","inchi_key":"FXCTZFMSAHZQTR-UHFFFAOYSA-N","compound_aliases":"cpccoet","target":"GRM1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"6278000","chembl_id":"CHEMBL327783","molregno":143343,"PubChem_ID":6278000,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CPCCOEt","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRM1","mergeTargets":"GRM1","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K30572193","pert_iname":"CTEP","canonical_smiles":"Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1","inchi_key":"GOHCTCOGYKAJLZ-UHFFFAOYSA-N","compound_aliases":"ctep","target":"GRM5","MOA":"Glutamate receptor antagonist","NameAliasMer":"CTEP","mergeMOA":"Glutamate receptor antagonist","mergeTargets":"GRM5","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K60690191","pert_iname":"MPEP","canonical_smiles":"Cc1cccc(n1)C#Cc1ccccc1","inchi_key":"NEWKHUASLBMWRE-UHFFFAOYSA-N","compound_aliases":"mpep","target":"GRM5","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"9794588","NameAliasMer":"MPEP","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRM1; GRM4; GRM5","mergeTargets":"GRM5; GRM1; GRM4","Ntar":3,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A11007541","pert_iname":"BCI-hydrochloride","canonical_smiles":"O=C1c2ccccc2C(NC2CCCCC2)C1=Cc1ccccc1","inchi_key":"XJDKPLZUXCIMIS-HKWRFOASSA-N","compound_aliases":"bci-hydrochloride","target":"DUSP1; DUSP6","MOA":"Protein phosphatase inhibitor","is_touchstone":1,"pubchem_cid":"5475586","chembl_id":"CHEMBL2010464","molregno":1331715,"PubChem_ID":5475586,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BCI-hydrochloride","MOAclue":"Protein phosphatase inhibitor","mergeMOA":"Protein phosphatase inhibitor","t_gn_sym":"DUSP1; DUSP6","mergeTargets":"DUSP1; DUSP6","Ntar":2,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ERK/MAPK targets; ERKs are inactivated; Immune System; Innate Immune System; Interleukin-17 signaling; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative regulation of MAPK pathway; Nuclear Events (kinase and transcription factor activation); Oncogenic MAPK signaling; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Signal Transduction; Signaling by Interleukins; Signaling by MAPK mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-K50293352","pert_iname":"MM77","canonical_smiles":"COc1ccccc1N1CCN(CCCCN2C(=O)CCC2=O)CC1","inchi_key":"MQHOGPLXAXSQAJ-UHFFFAOYSA-N","compound_aliases":"MM-77","target":"HTR1A","MOA":"Serotonin receptor antagonist","NameAliasMer":"MM77","mergeMOA":"Serotonin receptor antagonist","mergeTargets":"HTR1A","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A15530910","pert_iname":"SDZ-21009","canonical_smiles":"CC(C)OC(=O)c1cc2c(OCC(O)CNC(C)(C)C)cccc2[nH]1","inchi_key":"SJYFDORQYYEJLB-UHFFFAOYSA-N","compound_aliases":"carpindolol","target":"HTR1A; HTR1B","MOA":"Serotonin receptor antagonist; Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"193949","chembl_id":"CHEMBL1742440","molregno":1121311,"PubChem_ID":193949,"pref_name":"CARPINDOLOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-olol","usan_stem_definition":"beta-blockers (propranolol type)","withdrawn_flag":0,"NameAliasMer":"SDZ-21009","mergeMOA":"Serotonin receptor antagonist; Adrenergic receptor antagonist","mergeTargets":"HTR1A; HTR1B","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K30421593","pert_iname":"timolol","canonical_smiles":"CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1","inchi_key":"BLJRIMJGRPQVNF-SNVBAGLBSA-N","compound_aliases":"timolol-maleate","target":"ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"5281056","NameAliasMer":"timolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2","mergeTargets":"ADRB1; ADRB2","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K16037980","pert_iname":"Z160","canonical_smiles":"O=C(CC(c1ccccc1)c1ccccc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1","inchi_key":"VCPMZDWBEWTGNW-UHFFFAOYSA-N","compound_aliases":"Z-160","target":"CACNA1B","MOA":"N-type calcium channel blocker","NameAliasMer":"Z160","mergeMOA":"N-type calcium channel blocker","mergeTargets":"CACNA1B","Ntar":1,"isLAD":false,"Target_pathway":"Neuronal System; Presynaptic depolarization and calcium channel opening; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K43978949","pert_iname":"PIT","canonical_smiles":"[O-][N+]1=C(C(=O)c2ccccc12)c1ccccn1","inchi_key":"LXEZPPZLNVOLDI-UHFFFAOYSA-N","compound_aliases":"pit","target":"P2RY1","MOA":"Purinergic receptor antagonist","is_touchstone":1,"pubchem_cid":"124334","chembl_id":"CHEMBL1616903","molregno":1039854,"PubChem_ID":124334,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PIT","MOAclue":"Purinergic receptor antagonist","mergeMOA":"Purinergic receptor antagonist","t_gn_sym":"P2RY1","mergeTargets":"P2RY1","Ntar":1,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Nucleotide-like (purinergic) receptors; P2Y receptors; Platelet activation, signaling and aggregation; Signal Transduction; Signal amplification; Signaling by GPCR"}
{"pert_id":"BRD-K19796430","pert_iname":"sonidegib","canonical_smiles":"C[C@H]1CN(C[C@@H](C)O1)c1ccc(NC(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2C)cn1","inchi_key":"VZZJRYRQSPEMTK-CALCHBBNSA-N","compound_aliases":"erismodegib","target":"SMO","MOA":"Smoothened receptor antagonist","is_touchstone":1,"pubchem_cid":"24775005","chembl_id":"CHEMBL2105737","molregno":1378007,"PubChem_ID":24775005,"DrugBank_ID":"DB09143","pref_name":"SONIDEGIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2015,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2011,"availability_type":1,"usan_stem":"-degib","usan_stem_definition":"hedgehog signaling inhibitors","withdrawn_flag":0,"NameAliasMer":"sonidegib","mergeMOA":"Smoothened receptor antagonist","t_gn_sym":"SMO","mergeTargets":"SMO","Ntar":1,"isLAD":false,"Target_pathway":"Activation of SMO; BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cilium Assembly; Class B/2 (Secretin family receptors); GPCR ligand binding; Hedgehog 'off' state; Hedgehog 'on' state; Organelle biogenesis and maintenance; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog"}
{"pert_id":"BRD-K07954936","pert_iname":"2-iminobiotin","canonical_smiles":"OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=N)N[C@H]12","inchi_key":"WWVANQJRLPIHNS-ZKWXMUAHSA-N","compound_aliases":"2-IMINOBIOTIN","target":"NOS1; NOS2","MOA":"Nitric oxide synthase inhibitor","NameAliasMer":"2-iminobiotin","mergeMOA":"Nitric oxide synthase inhibitor","mergeTargets":"NOS1; NOS2","Ntar":2,"isLAD":false,"Target_pathway":"Cardiac conduction; Cytokine Signaling in Immune system; Disease; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Ion homeostasis; Muscle contraction; Nitric oxide stimulates guanylate cyclase; Peroxisomal protein import; Platelet homeostasis; Protein localization; ROS and RNS production in phagocytes; Response of Mtb to phagocytosis; Signaling by Interleukins; Suppression of phagosomal maturation"}
{"pert_id":"BRD-A79431551","pert_iname":"3-deazaadenosine","canonical_smiles":"Nc1nccc2n(cnc12)[C@@H]1O[C@H](CO)C(O)C1O","inchi_key":"DBZQFUNLCALWDY-JXACCQRMSA-N","compound_aliases":"3-DEAZAADENOSINE","target":"AHCY","MOA":"Adenosylhomocysteinase inhibitor","NameAliasMer":"3-deazaadenosine","mergeMOA":"Adenosylhomocysteinase inhibitor","mergeTargets":"AHCY","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Defective AHCY causes HMAHCHD; Disease; Diseases of metabolism; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amino acids and derivatives; Metabolism of ingested SeMet, Sec, MeSec into H2Se; Methylation; Phase II - Conjugation of compounds; Selenoamino acid metabolism; Sulfur amino acid metabolism"}
{"pert_id":"BRD-K06890060","pert_iname":"alda-1","canonical_smiles":"Clc1cccc(Cl)c1C(=O)NCc2ccc3OCOc3c2","inchi_key":"NMKJFZCBCIUYHI-UHFFFAOYSA-N","compound_aliases":"ALDA-1","target":"ALDH2","MOA":"Aldehyde dehydrogenase activator","NameAliasMer":"alda-1","mergeMOA":"Aldehyde dehydrogenase activator","mergeTargets":"ALDH2","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Ethanol oxidation; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K48619321","pert_iname":"methscopolamine","canonical_smiles":"C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1","inchi_key":"LZCOQTDXKCNBEE-IKIFYQGPSA-N","compound_aliases":"methylscopolamine","target":"CHRM1; CHRM2; CHRM3","MOA":"Acetylcholine receptor antagonist","NameAliasMer":"methscopolamine","mergeMOA":"Acetylcholine receptor antagonist","mergeTargets":"CHRM1; CHRM2; CHRM3","Ntar":3,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-A47449001","pert_iname":"ipratropium","canonical_smiles":"CC(C)[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1","inchi_key":"OEXHQOGQTVQTAT-BHIXFJMTSA-N","compound_aliases":"ipratropium-br","target":"CHRM1; CHRM2; CHRM3; CHRM4","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"657309","chembl_id":"CHEMBL1740585","molregno":1119636,"PubChem_ID":657309,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ipratropium","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-K43305603","pert_iname":"rocuronium","canonical_smiles":"CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1","inchi_key":"YXRDKMPIGHSVRX-OOJCLDBCSA-N","compound_aliases":"rocuronium-bromide","target":"CHRNA2","MOA":"Acetylcholine receptor antagonist","NameAliasMer":"rocuronium","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRNA2; HTR3A","mergeTargets":"CHRNA2; HTR3A","Ntar":2,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K60298136","pert_iname":"ITE","canonical_smiles":"COC(=O)c1csc(n1)C(=O)c2c[nH]c3ccccc23","inchi_key":"KDDXOGDIPZSCTM-UHFFFAOYSA-N","compound_aliases":"ite","target":"AHR","MOA":"Aryl hydrocarbon receptor agonist","is_touchstone":1,"pubchem_cid":"4668801","chembl_id":"CHEMBL1324296","molregno":748180,"PubChem_ID":4668801,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ITE","MOAclue":"Aryl hydrocarbon receptor agonist","mergeMOA":"Aryl hydrocarbon receptor agonist","t_gn_sym":"AHR","mergeTargets":"AHR","Ntar":1,"isLAD":false,"Target_pathway":"Aryl hydrocarbon receptor signalling; Biological oxidations; Cytochrome P450 - arranged by substrate type; Endogenous sterols; Metabolism; Metabolism of lipids; PPARA activates gene expression; Phase I - Functionalization of compounds; Regulation of lipid metabolism by PPARalpha; Xenobiotics"}
{"pert_id":"BRD-A55424491","pert_iname":"methotrexate","canonical_smiles":"CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O","inchi_key":"FBOZXECLQNJBKD-UHFFFAOYSA-N","compound_aliases":"methrotrexate","target":"DHFR","MOA":"Dihydrofolate reductase inhibitor","is_touchstone":0,"pubchem_cid":"4112","chembl_id":"CHEMBL426","molregno":1413,"PubChem_ID":4112,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"methotrexate","MOAclue":"Dihydrofolate reductase inhibitor","mergeMOA":"Dihydrofolate reductase inhibitor","t_gn_sym":"ABCB1; ABCC2; ABCC3; ABCC4; ABCG2; AOX1; CRP; DHFR; FOLR1; FOLR2; FPGS; GGH; PDF; SLC19A1; SLC22A6; TYMS","mergeTargets":"DHFR; ABCB1; ABCC2; ABCC3; ABCC4; ABCG2; AOX1; CRP; FOLR1; FOLR2; FPGS; GGH; PDF; SLC19A1; SLC22A6; TYMS","Ntar":16,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Asparagine N-linked glycosylation; Bile acid and bile salt metabolism; COPI-mediated anterograde transport; COPII-mediated vesicle transport; Cargo concentration in the ER; Cell Cycle; Cell Cycle, Mitotic; Classical antibody-mediated complement activation; Complement cascade; Creation of C4 and C2 activators; Defective ABCC2 causes DJS; Disease; Disorders of transmembrane transporters; ER to Golgi Anterograde Transport; G1/S Transition; G1/S-Specific Transcription; Heme biosynthesis; Heme degradation; Hemostasis; Immune System; Initial triggering of complement; Innate Immune System; Interconversion of nucleotide di- and triphosphates; Iron uptake and transport; Membrane Trafficking; Metabolism; Metabolism of cofactors; Metabolism of folate and pterines; Metabolism of lipids; Metabolism of nucleotides; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; Neutrophil degranulation; Organic anion transport; Organic cation/anion/zwitterion transport; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational modification: synthesis of GPI-anchored proteins; Post-translational protein modification; Recycling of bile acids and salts; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Transport to the Golgi and subsequent modification; Vesicle-mediated transport; Vitamins B6 activation to pyridoxal phosphate"}
{"pert_id":"BRD-K36739687","pert_iname":"stemregenin-1","canonical_smiles":"CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(nc12)-c1csc2ccccc12","inchi_key":"BGFHMYJZJZLMHW-UHFFFAOYSA-N","compound_aliases":"STEMREGENIN-1","target":"AHR","MOA":"Aryl hydrocarbon receptor antagonist","NameAliasMer":"stemregenin-1","mergeMOA":"Aryl hydrocarbon receptor antagonist","mergeTargets":"AHR","Ntar":1,"isLAD":false,"Target_pathway":"Aryl hydrocarbon receptor signalling; Biological oxidations; Cytochrome P450 - arranged by substrate type; Endogenous sterols; Metabolism; Metabolism of lipids; PPARA activates gene expression; Phase I - Functionalization of compounds; Regulation of lipid metabolism by PPARalpha; Xenobiotics"}
{"pert_id":"BRD-K76180386","pert_iname":"JIB04","canonical_smiles":"Clc1ccc(NN=C(/c2ccccc2)c2ccccn2)nc1","inchi_key":"YHHFKWKMXWRVTJ-OQKWZONESA-N","compound_aliases":"JIB-04","target":"KDM4E","MOA":"Histone lysine demethylase inhibitor","NameAliasMer":"JIB04","mergeMOA":"Histone lysine demethylase inhibitor","mergeTargets":"KDM4E","Ntar":1,"isLAD":false}
{"pert_id":"BRD-A67748489","pert_iname":"K-858","canonical_smiles":"CC(=O)NC1=NN(C(C)=O)C(C)(S1)c1ccccc1","inchi_key":"JEFVYQYZCAVNTP-UHFFFAOYSA-N","compound_aliases":"K-3644","target":"KIF11","MOA":"Kinesin-like spindle protein inhibitor","is_touchstone":1,"pubchem_cid":"2930014","chembl_id":"CHEMBL1413473","molregno":837357,"PubChem_ID":2930014,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"K-858","mergeMOA":"Kinesin-like spindle protein inhibitor","mergeTargets":"KIF11","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; COPI-dependent Golgi-to-ER retrograde traffic; Factors involved in megakaryocyte development and platelet production; Golgi-to-ER retrograde transport; Hemostasis; Immune System; Intra-Golgi and retrograde Golgi-to-ER traffic; Kinesins; MHC class II antigen presentation; Membrane Trafficking; Vesicle-mediated transport"}
{"pert_id":"BRD-A63646118","pert_iname":"fumonisin-b1","canonical_smiles":"CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](CC(C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O","inchi_key":"UVBUBMSSQKOIBE-YPCSWJJOSA-N","compound_aliases":"FUMONISIN-B1","target":"CERS1","MOA":"Sphingosine N acyltransferase inhibitor","NameAliasMer":"fumonisin-b1","mergeMOA":"Sphingosine N acyltransferase inhibitor","mergeTargets":"CERS1","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of lipids; Sphingolipid de novo biosynthesis; Sphingolipid metabolism"}
{"pert_id":"BRD-K09186807","pert_iname":"KIN001-244","canonical_smiles":"Fc1ccc(Cn2cccc(C(=O)N[C@@H](COc3ccc4[nH]c(=O)[nH]c4c3)c3ccccc3)c2=O)cc1F","inchi_key":"AHMXYULEXZAPCS-VWLOTQADSA-N","compound_aliases":"KIN-001-244","target":"PDPK1","MOA":"Phosphoinositide dependent kinase inhibitor","is_touchstone":1,"pubchem_cid":"49766501","chembl_id":"CHEMBL1234429","molregno":696779,"PubChem_ID":49766501,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KIN001-244","MOAclue":"Phosphoinositide dependent kinase inhibitor","mergeMOA":"Phosphoinositide dependent kinase inhibitor","mergeTargets":"PDPK1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of AKT2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; C-type lectin receptors (CLRs); CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; ESR-mediated signaling; Estrogen-stimulated signaling through PRKCZ; Extra-nuclear estrogen signaling; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Integrin signaling; Intracellular signaling by second messengers; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; PI3K Cascade; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RSK activation; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Role of LAT2/NTAL/LAB on calcium mobilization; Signal Transduction; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; TCR signaling; Transcriptional Regulation by TP53; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability"}
{"pert_id":"BRD-A45607610","pert_iname":"BRD-A45607610","canonical_smiles":"O=C(Nc1nnc(s1)C1CCCO1)c1cccs1","NameAliasMer":"BRD-A45607610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A43673346","pert_iname":"clindamycin","canonical_smiles":"CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O","inchi_key":"KDLRVYVGXIQJDK-AWPVFWJPSA-N","is_touchstone":0,"pubchem_cid":"6419884","chembl_id":"CHEMBL1452303","molregno":876187,"PubChem_ID":6419884,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"clindamycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53229386","pert_iname":"hesperidin","canonical_smiles":"COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2","inchi_key":"QUQPHWDTPGMPEX-QJBIFVCTSA-N","is_touchstone":1,"pubchem_cid":"10621","chembl_id":"CHEMBL449317","molregno":442830,"PubChem_ID":10621,"DrugBank_ID":"DB04703","pref_name":"HESPERIDIN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"hesperidin","MOAclue":"Flavanone glycoside","mergeMOA":"Flavanone glycoside","t_gn_sym":"AURKB; CACNA1B","mergeTargets":"AURKB; CACNA1B","Ntar":2,"isLAD":true,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; EML4 and NUDC in mitotic spindle formation; Gene expression (Transcription); Generic Transcription Pathway; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Neuronal System; Post-translational protein modification; Presynaptic depolarization and calcium channel opening; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Regulation of MECP2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K01121114","pert_iname":"AT-CSC-18","canonical_smiles":"Clc1cc(Cl)c(OCC(=O)NN=Cc2ccc[nH]2)c(Cl)c1","inchi_key":"NVEDPFICKAIHKD-NGYBGAFCSA-N","is_touchstone":0,"pubchem_cid":"49843203","NameAliasMer":"AT-CSC-18","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83778500","pert_iname":"AT-CSC-18","canonical_smiles":"Clc1cc(Cl)c(OCC(=O)NN=Cc2ccc[nH]2)c(Cl)c1","inchi_key":"NVEDPFICKAIHKD-NGYBGAFCSA-N","is_touchstone":0,"pubchem_cid":"49843203","NameAliasMer":"AT-CSC-18","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46805185","pert_iname":"XMD-1185H","canonical_smiles":"COc1cc(ccc1Nc1ncc2N(C(C)C)C(=O)CCN(C3CCCC3)c2n1)C(=O)NC1CCN(C)CC1","inchi_key":"VIJIVCXRKDRGGA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"42628535","chembl_id":"CHEMBL1715984","molregno":1096715,"PubChem_ID":42628535,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"XMD-1185H","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U22633929","pert_iname":"XMD-1185H","canonical_smiles":"O=C1CCN(C2CCCC2)C3=NC(NC4=CC=C(C(NC5CCN(C)CC5)=O)C=C4OC)=NC=C3N1C(C)C","inchi_key":"VIJIVCXRKDRGGA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"42628535","chembl_id":"CHEMBL1715984","molregno":1096715,"PubChem_ID":42628535,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"XMD-1185H","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12906962","pert_iname":"dichlorobenzamil","canonical_smiles":"N/C(=NC(=O)c1nc(Cl)c(N)nc1N)/NCc2ccc(Cl)cc2Cl","inchi_key":"YVELSDDXFCIBLA-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"114771","chembl_id":"CHEMBL587714","molregno":586476,"PubChem_ID":114771,"pref_name":"3',4' DICHLOROBENZAMIL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dichlorobenzamil","MOAclue":"Sodium/calcium exchange inhibitor","mergeMOA":"Sodium/calcium exchange inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63915987","pert_iname":"dichlorobenzamil","canonical_smiles":"Nc1nc(N)c(nc1Cl)C(=O)NC(=N)NCc1ccc(Cl)cc1Cl","inchi_key":"YVELSDDXFCIBLA-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"114771","chembl_id":"CHEMBL587714","molregno":586476,"PubChem_ID":114771,"pref_name":"3',4' DICHLOROBENZAMIL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dichlorobenzamil","MOAclue":"Sodium/calcium exchange inhibitor","mergeMOA":"Sodium/calcium exchange inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70891562","pert_iname":"BRD-K70891562","canonical_smiles":"Clc1ccc(OCC(=O)NN=Cc2ccc[nH]2)c(Cl)c1","inchi_key":"ZMIAMADGCOUQBT-REZTVBANSA-N","is_touchstone":0,"pubchem_cid":"5417654","NameAliasMer":"BRD-K70891562","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91913968","pert_iname":"BRD-K91913968","canonical_smiles":"Clc1ccc(OCC(=O)NN=Cc2ccc[nH]2)c(Cl)c1","inchi_key":"ZMIAMADGCOUQBT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5417654","NameAliasMer":"BRD-K91913968","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33720404","pert_iname":"AT-CSC-07","canonical_smiles":"Cc1cc(Cl)ccc1OCC(=O)NN=Cc1ccc[nH]1","inchi_key":"CAISHCQFVSGCPA-CAOOACKPSA-N","is_touchstone":0,"pubchem_cid":"6538121","NameAliasMer":"AT-CSC-07","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24564544","pert_iname":"AT-CSC-07","canonical_smiles":"Cc1cc(Cl)ccc1OCC(=O)NN=Cc1ccc[nH]1","inchi_key":"CAISHCQFVSGCPA-CAOOACKPSA-N","is_touchstone":0,"pubchem_cid":"6538121","NameAliasMer":"AT-CSC-07","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A12633378","pert_iname":"ML-213","canonical_smiles":"Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1","inchi_key":"SIQGKPGBLYKQBB-UHFFFAOYSA-N","NameAliasMer":"ML-213","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A13964793","pert_iname":"TC-1","canonical_smiles":"OC12C3C4C5C3C(C3C5CC4C13)N2CCc1cccc(F)c1","inchi_key":"FYGREZKTJIXWIH-UHFFFAOYSA-N","NameAliasMer":"TC-1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A18279961","pert_iname":"TEPP-46","canonical_smiles":"Cn1c2cc(sc2c2cnn(Cc3cccc(N)c3)c(=O)c12)S(C)=O","inchi_key":"ZWKJWVSEDISQIS-UHFFFAOYSA-N","NameAliasMer":"TEPP-46","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A28422330","pert_iname":"ML-141","canonical_smiles":"COc1ccc(cc1)C2CC(=NN2c3ccc(cc3)S(=O)(=O)N)c4ccccc4","inchi_key":"QBNZBMVRFYREHK-UHFFFAOYSA-N","NameAliasMer":"ML-141","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A42628519","pert_iname":"iopanoic-acid","canonical_smiles":"CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O","inchi_key":"OIRFJRBSRORBCM-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3735","chembl_id":"CHEMBL867","molregno":68817,"PubChem_ID":3735,"DrugBank_ID":"DB08946","pref_name":"IOPANOIC ACID","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1951,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"usan_stem":"io-","usan_stem_definition":"iodine-containing contrast media","indication_class":"Diagnostic Aid (radiopaque medium)","withdrawn_flag":0,"NameAliasMer":"iopanoic-acid","MOAclue":"Radiopaque medium","mergeMOA":"Radiopaque medium","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A45869167","pert_iname":"SAL-003","canonical_smiles":"Clc1ccc(cc1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C=Cc1ccccc1","inchi_key":"TVNBASWNLOIQML-IZZDOVSWSA-N","NameAliasMer":"SAL-003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A49035384","pert_iname":"metacycline","canonical_smiles":"CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4C3=C)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O","inchi_key":"QNJKSUYWBCNWFI-KCDYASHQSA-N","is_touchstone":0,"pubchem_cid":"44246714","chembl_id":"CHEMBL1555751","molregno":979635,"PubChem_ID":44246714,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"metacycline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A56675431","pert_iname":"altizide","canonical_smiles":"NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl","inchi_key":"VGLGVJVUHYTIIU-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2122","chembl_id":"CHEMBL599870","molregno":597084,"PubChem_ID":2122,"pref_name":"ALTHIAZIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"usan_stem":"-thiazide","usan_stem_definition":"diuretics (thiazide derivatives)","indication_class":"Antihypertensive","withdrawn_flag":0,"NameAliasMer":"altizide","MOAclue":"Thiazide diuretic","mergeMOA":"Thiazide diuretic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A64808605","pert_iname":"AH-11110","canonical_smiles":"OC(COc1ccccc1-c1ccccc1)CC(=N)N1CCCCC1","inchi_key":"HSVZQQYIMKLNLN-UHFFFAOYSA-N","NameAliasMer":"AH-11110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A87715314","pert_iname":"pronetalol","canonical_smiles":"CC(C)NCC(O)c1ccc2ccccc2c1","inchi_key":"HRSANNODOVBCST-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4930","chembl_id":"CHEMBL16476","molregno":18271,"PubChem_ID":4930,"pref_name":"PRONETALOL","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"usan_stem":"-alol","usan_stem_definition":"combined alpha and beta receptors","withdrawn_flag":1,"mechanism_of_action":"Beta-1 adrenergic receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Non-selective beta blocker clinical candidate. It was never used clinically.","NameAliasMer":"pronetalol","mergeMOA":"Beta-1 adrenergic receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00256256","pert_iname":"AMZ-30","canonical_smiles":"[O-][N+](=O)c1cccc(c1)S(=O)(=O)n1cccc1C=C(/C#N)S(=O)(=O)c1ccc(F)cc1","inchi_key":"GUCUORSUHTZMBW-YBFXNURJSA-N","NameAliasMer":"AMZ-30","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06181161","pert_iname":"pentoxyverine","canonical_smiles":"CCN(CC)CCOCCOC(=O)C1(CCCC1)c1ccccc1","inchi_key":"CFJMRBQWBDQYMK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"90010","chembl_id":"CHEMBL1256696","molregno":705687,"PubChem_ID":90010,"pref_name":"CARBETAPENTANE CITRATE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"withdrawn_flag":1,"mechanism_of_action":"Sigma opioid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Carbetapentane suppresses the cough reflex in the central nervous system, but the exact mechanism of action is not known with certainty. The drug acts as an agonist at sigma receptors (subtype σ1).","selectivity_comment":"Binding affinity (determined by competitive binding to [3H]-pentazocine-labelled sites on guinea-pig brain membranes): 75+- 28 nM, n=3","NameAliasMer":"pentoxyverine","mergeMOA":"Sigma opioid receptor agonist","t_gn_sym":"KCNH2; OPRK1; OPRM1; SIGMAR1","mergeTargets":"KCNH2; OPRK1; OPRM1; SIGMAR1","Ntar":4,"isLAD":false,"Target_pathway":"Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Muscle contraction; Neuronal System; Opioid Signalling; Peptide ligand-binding receptors; Phase 3 - rapid repolarisation; Potassium Channels; Potential therapeutics for SARS; RNA Polymerase II Transcription; SARS-CoV Infections; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2; Voltage gated Potassium channels"}
{"pert_id":"BRD-K07442505","pert_iname":"BAM-7","canonical_smiles":"CCOc1ccccc1NN=C1C(=O)N(N=C1C)c1nc(cs1)-c1ccccc1","inchi_key":"KOCVKGYKBLJEPK-LYBHJNIJSA-N","NameAliasMer":"BAM-7","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08478539","pert_iname":"SMER-28","canonical_smiles":"Brc1ccc2ncnc(NCC=C)c2c1","inchi_key":"BCPOLXUSCUFDGE-UHFFFAOYSA-N","NameAliasMer":"SMER-28","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08681769","pert_iname":"ibandronic-acid","canonical_smiles":"CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O","inchi_key":"MPBVHIBUJCELCL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60852","NameAliasMer":"ibandronic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11640013","pert_iname":"sulfadimidine","canonical_smiles":"Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1","inchi_key":"ASWVTGNCAZCNNR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5327","chembl_id":"CHEMBL446","molregno":2265,"PubChem_ID":5327,"DrugBank_ID":"DB01582","pref_name":"SULFAMETHAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1949,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Bacterial dihydropteroate synthase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Broad spectrum","NameAliasMer":"sulfadimidine","mergeMOA":"Bacterial dihydropteroate synthase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12040459","pert_iname":"AT-7867","canonical_smiles":"Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)-c1cn[nH]c1","inchi_key":"LZMOSYUFVYJEPY-UHFFFAOYSA-N","NameAliasMer":"AT-7867","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12106308","pert_iname":"K-145","canonical_smiles":"CCCCOc1ccc(CCC=C2/SC(=O)N(CCN)C2=O)cc1","inchi_key":"MPZXLTZVPUSTFY-SOFYXZRVSA-N","NameAliasMer":"K-145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17498618","pert_iname":"atracurium","canonical_smiles":"COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC","inchi_key":"YXSLJKQTIDHPOT-LJCJQEJUSA-N","is_touchstone":1,"pubchem_cid":"23641207","NameAliasMer":"atracurium","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRNA2","mergeTargets":"CHRNA2","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K19477839","pert_iname":"SGX-523","canonical_smiles":"Cn1cc(cn1)-c1ccc2nnc(Sc3ccc4ncccc4c3)n2n1","inchi_key":"BCZUAADEACICHN-UHFFFAOYSA-N","NameAliasMer":"SGX-523","t_gn_sym":"MET","mergeTargets":"MET","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Intracellular signaling by second messengers; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by MET; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K19601669","pert_iname":"S-ruxolitinib","canonical_smiles":"N#CC[C@@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12","inchi_key":"HFNKQEVNSGCOJV-HNNXBMFYSA-N","NameAliasMer":"S-ruxolitinib","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19939891","pert_iname":"TIC-10","canonical_smiles":"Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2","inchi_key":"RSAQARAFWMUYLL-UHFFFAOYSA-N","NameAliasMer":"TIC-10","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20463415","pert_iname":"LY-2606368","canonical_smiles":"COc1cccc(OCCCN)c1-c1cc(Nc2cnc(cn2)C#N)n[nH]1","inchi_key":"DOTGPNHGTYJDEP-UHFFFAOYSA-N","NameAliasMer":"LY-2606368","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21070437","pert_iname":"LY-3000328","canonical_smiles":"CNC(=O)O[C@H]1COc2ccc(cc2[C@@H]1NC(=O)c1ccc(F)cc1)N1CCN(CC1)C1COC1","inchi_key":"NDEBZCZEAVMSQF-GOTSBHOMSA-N","NameAliasMer":"LY-3000328","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22514639","pert_iname":"EGF-816","canonical_smiles":"CN(C)CC=CC(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(C)c2)nc2cccc(Cl)c12","inchi_key":"IOMMMLWIABWRKL-WUTDNEBXSA-N","NameAliasMer":"EGF-816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23902832","pert_iname":"R-112","canonical_smiles":"Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1","inchi_key":"TVKGTSHBQZEFEE-UHFFFAOYSA-N","NameAliasMer":"R-112","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27074404","pert_iname":"VU-0240551","canonical_smiles":"Cc1csc(NC(=O)CSc2ccc(nn2)c3ccccc3)n1","inchi_key":"WJRWSLORVIHRNX-UHFFFAOYSA-N","NameAliasMer":"VU-0240551","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27539181","pert_iname":"ML-193","canonical_smiles":"Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(nc4c(C)cc(C)cc34)c5ccccn5)cc2)c1C","inchi_key":"HTSLEZOTMYUPLU-UHFFFAOYSA-N","NameAliasMer":"ML-193","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31792052","pert_iname":"pifithrin","canonical_smiles":"Cc1ccc(cc1)c2cn3c4CCCCc4sc3n2","inchi_key":"IMUKUMUNZJILCG-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"443278","chembl_id":"CHEMBL193504","molregno":329403,"PubChem_ID":443278,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"pifithrin","MOAclue":"Interleukin receptor antagonist","mergeMOA":"Interleukin receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33586289","pert_iname":"EPZ-020411","canonical_smiles":"CNCCN(C)Cc1c[nH]nc1-c1ccc(O[C@H]2C[C@@H](C2)OCCC2CCOCC2)cc1","inchi_key":"QMDKVNSQXPVCRD-RQNOJGIXSA-N","NameAliasMer":"EPZ-020411","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33622447","pert_iname":"LY-2835219","canonical_smiles":"CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1","inchi_key":"UZWDCWONPYILKI-UHFFFAOYSA-N","NameAliasMer":"LY-2835219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33743361","pert_iname":"ML-133","canonical_smiles":"COc1ccc(CNCc2cccc3ccccc23)cc1","inchi_key":"GIFYKGIODMXYNT-UHFFFAOYSA-N","NameAliasMer":"ML-133","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36965586","pert_iname":"m-chlorophenylbiguanide","canonical_smiles":"NC(=N)NC(=N)Nc1cccc(Cl)c1","inchi_key":"DIHXJZHAIHGSAW-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2730228","NameAliasMer":"m-chlorophenylbiguanide","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR3A; HTR3B","mergeTargets":"HTR3A; HTR3B","Ntar":2,"isLAD":false,"Target_pathway":"Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K38055836","pert_iname":"etamivan","canonical_smiles":"CCN(CC)C(=O)c1ccc(O)c(OC)c1","inchi_key":"BQJODPIMMWWMFC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"9363","chembl_id":"CHEMBL1229908","molregno":692258,"PubChem_ID":9363,"DrugBank_ID":"DB08989","pref_name":"ETHAMIVAN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1961,"availability_type":-1,"indication_class":"Stimulant (central and respiratory)","withdrawn_flag":0,"NameAliasMer":"etamivan","MOAclue":"Respiratory stimulant","mergeMOA":"Respiratory stimulant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39624409","pert_iname":"ADL-5859","canonical_smiles":"CCN(CC)C(=O)c1ccc(cc1)C1=CC2(CCNCC2)Oc2cccc(O)c12","inchi_key":"OPIKUXLJQFYMSC-UHFFFAOYSA-N","NameAliasMer":"ADL-5859","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41415459","pert_iname":"RN-1","canonical_smiles":"CN1CCN(CC1)C(=O)CN[C@@H]1C[C@H]1c1ccc(OCc2ccccc2)cc1","inchi_key":"YAMSXCOVJUUMCT-FCHUYYIVSA-N","NameAliasMer":"RN-1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42629487","pert_iname":"SF-11","canonical_smiles":"CCOc1ccc(NC(=S)N2CCC(CC2)C(O)(c3ccccc3)c4ccccc4)cc1","inchi_key":"PMEQBGAGFZDWQX-UHFFFAOYSA-N","NameAliasMer":"SF-11","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43644456","pert_iname":"WP-1130","canonical_smiles":"CCC[C@H](NC(=O)C(=Cc1cccc(Br)n1)C#N)c1ccccc1","inchi_key":"LIDOPKHSVQTSJY-VMEIHUARSA-N","NameAliasMer":"WP-1130","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43736954","pert_iname":"cortisone","canonical_smiles":"C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO","inchi_key":"MFYSYFVPBJMHGN-ZPOLXVRWSA-N","is_touchstone":1,"pubchem_cid":"222786","chembl_id":"CHEMBL1499","molregno":419463,"PubChem_ID":222786,"DrugBank_ID":"DB14681","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cortisone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"AKR1D1; HSD11B2; NR3C1; SRD5A1; SRD5A3","mergeTargets":"AKR1D1; HSD11B2; NR3C1; SRD5A1; SRD5A3","Ntar":5,"isLAD":true,"Target_pathway":"Androgen biosynthesis; Asparagine N-linked glycosylation; Bile acid and bile salt metabolism; Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Defective SRD5A3 causes SRD5A3-CDG (CDG-1q) and KHRZ; Disease; Diseases associated with glycosylation precursor biosynthesis; Diseases of glycosylation; Diseases of metabolism; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of Dolichyl-phosphate; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of substrates in N-glycan biosythesis; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K46384212","pert_iname":"O-3M3FBS","canonical_smiles":"Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1ccccc1C(F)(F)F","inchi_key":"SKJJIFRWCCSXGL-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"770820","chembl_id":"CHEMBL1443163","molregno":867047,"PubChem_ID":770820,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"O-3M3FBS","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46523383","pert_iname":"pramocaine","canonical_smiles":"CCCCOc1ccc(OCCCN2CCOCC2)cc1","inchi_key":"DQKXQSGTHWVTAD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73957","NameAliasMer":"pramocaine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47878171","pert_iname":"bephenium","canonical_smiles":"C[N+](C)(CCOc1ccccc1)Cc1ccccc1","inchi_key":"AVWWVJUMXRXPNF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"45479728","NameAliasMer":"bephenium","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48062199","pert_iname":"GSK-2801","canonical_smiles":"CCCOc1ccn2c(cc(-c3ccccc3S(C)(=O)=O)c2c1)C(C)=O","inchi_key":"KHWCPNJRJCNVRI-UHFFFAOYSA-N","NameAliasMer":"GSK-2801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48188942","pert_iname":"ML-281","canonical_smiles":"CC(C)c1ccc(NC(=O)c2cccs2)c(c1)-c1nc2ccccc2[nH]c1=O","inchi_key":"HWOYIOLMBQSTQS-UHFFFAOYSA-N","NameAliasMer":"ML-281","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53281329","pert_iname":"BAY-61-3606","canonical_smiles":"COc1ccc(cc1OC)-c1cc2nccn2c(Nc2ncccc2C(N)=O)n1","inchi_key":"JWQOJVOKBAAAAR-UHFFFAOYSA-N","NameAliasMer":"BAY-61-3606","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53328210","pert_iname":"JW-55","canonical_smiles":"COC1=CC=C(C=C1)C2(CCOCC2)CNC(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CO4","inchi_key":"ZJZWZIXSGNFWQQ-UHFFFAOYSA-N","NameAliasMer":"JW-55","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53734668","pert_iname":"PRT-062607","canonical_smiles":"N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(c2)-n2nccn2)n1","inchi_key":"TXGKRVFSSHPBAJ-JKSUJKDBSA-N","NameAliasMer":"PRT-062607","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54028654","pert_iname":"trehalose","canonical_smiles":"OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","inchi_key":"HDTRYLNUVZCQOY-LIZSDCNHSA-N","is_touchstone":0,"pubchem_cid":"7427","chembl_id":"CHEMBL1236395","molregno":698745,"PubChem_ID":7427,"DrugBank_ID":"DB12310","pref_name":"TREHALOSE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"trehalose","t_gn_sym":"HMOX1; LTF; MAPK8IP1; MAPK8IP2; RBCK1; RHO; SET; TF; TREH; UBB","mergeTargets":"HMOX1; LTF; MAPK8IP1; MAPK8IP2; RBCK1; RHO; SET; TF; TREH; UBB","Ntar":10,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; APC-Cdc20 mediated degradation of Nek2A; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of Securin; APC/C:Cdc20 mediated degradation of mitotic proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AUF1 (hnRNP D0) binds and destabilizes mRNA; Activated NOTCH1 Transmits Signal to the Nucleus; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NF-kappaB in B cells; Activation of the phototransduction cascade; Adaptive Immune System; Aggrephagy; Alpha-protein kinase 1 signaling pathway; Amyloid fiber formation; Antigen processing-Cross presentation; Antigen processing: Ubiquitination & Proteasome degradation; Antimicrobial peptides; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Asparagine N-linked glycosylation; Assembly Of The HIV Virion; Assembly of the pre-replicative complex; Asymmetric localization of PCP proteins; Attenuation phase; Autodegradation of Cdh1 by Cdh1:APC/C; Autodegradation of the E3 ubiquitin ligase COP1; Autophagy; Axon guidance; Beta-catenin independent WNT signaling; Budding and maturation of HIV virion; C-type lectin receptors (CLRs); CDK-mediated phosphorylation and removal of Cdc6; CDT1 association with the CDC6:ORC:origin complex; CLEC7A (Dectin-1) signaling; Calnexin/calreticulin cycle; Cargo recognition for clathrin-mediated endocytosis; Cargo trafficking to the periciliary membrane; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular response to chemical stress; Cellular response to heat stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Cilium Assembly; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Condensation of Prophase Chromosomes; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by NOTCH1 HD Domain Mutants; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Damage Bypass; DNA Damage Recognition in GG-NER; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Defective CFTR causes cystic fibrosis; Degradation of AXIN; Degradation of DVL; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Deubiquitination; Developmental Biology; Digestion; Digestion and absorption; Digestion of dietary carbohydrate; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Downregulation of TGF-beta receptor signaling; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); Dual Incision in GG-NER; Dual incision in TC-NER; E3 ubiquitin ligases ubiquitinate target proteins; EGFR downregulation; ER Quality Control Compartment (ERQC); ER-Phagosome pathway; Endosomal Sorting Complex Required For Transport (ESCRT); FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FCERI mediated NF-kB activation; FLT3 Signaling; FLT3 signaling by CBL mutants; FLT3 signaling in disease; Fanconi Anemia Pathway; Fc epsilon receptor (FCERI) signaling; Formation of Incision Complex in GG-NER; Formation of TC-NER Pre-Incision Complex; G alpha (i) signalling events; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; GPCR ligand binding; Gap-filling DNA repair synthesis and ligation in GG-NER; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); Glycogen metabolism; Glycogen storage diseases; Glycogen synthesis; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HIV Life Cycle; HSF1 activation; HSF1-dependent transactivation; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Heme degradation; Heme signaling; Hemostasis; Hh mutants abrogate ligand secretion; Hh mutants are degraded by ERAD; Homology Directed Repair; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; ISG15 antiviral mechanism; Immune System; Inactivation of CSF3 (G-CSF) signaling; Inactivation, recovery and regulation of the phototransduction cascade; Infection with Mycobacterium tuberculosis; Infectious disease; Inflammasomes; InlA-mediated entry of Listeria monocytogenes into host cells; InlB-mediated entry of Listeria monocytogenes into host cell; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Interferon Signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Ion channel transport; Iron uptake and transport; Josephin domain DUBs; Late Phase of HIV Life Cycle; Late endosomal microautophagy; Latent infection - Other responses of Mtb to phagocytosis; Leishmania infection; Listeria monocytogenes entry into host cells; M Phase; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK6/MAPK4 signaling; Macroautophagy; Maturation of protein E; Membrane Trafficking; Membrane binding and targetting of GAG proteins; Metabolism; Metabolism of RNA; Metabolism of carbohydrates; Metabolism of porphyrins; Metabolism of proteins; Metal sequestration by antimicrobial proteins; Metalloprotease DUBs; Mitophagy; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prophase; Modulation by Mtb of host immune system; Mtb iron assimilation by chelation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myoclonic epilepsy of Lafora; N-glycan trimming in the ER and Calnexin/Calreticulin cycle; NF-kB is activated and signals survival; NGF-stimulated transcription; NIK-->noncanonical NF-kB signaling; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH2 Activation and Transmission of Signal to the Nucleus; NOTCH3 Activation and Transmission of Signal to the Nucleus; NRIF signals cell death from the nucleus; Neddylation; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of MAPK pathway; Negative regulation of MET activity; Negative regulation of NOTCH4 signaling; Negative regulators of DDX58/IFIH1 signaling; Nervous system development; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide Excision Repair; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Opsins; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PCP/CE pathway; PINK1-PRKN Mediated Mitophagy; PIP3 activates AKT signaling; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Peroxisomal protein import; Pexophagy; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Prevention of phagosomal-lysosomal fusion; Processing of DNA double-strand break ends; Programmed Cell Death; Protein localization; Protein ubiquitination; Purinergic signaling in leishmaniasis infection; RAF/MAP kinase cascade; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; ROS sensing by NFE2L2; RUNX1 regulates transcription of genes involved in differentiation of HSCs; Recognition of DNA damage by PCNA-containing replication complex; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulated Necrosis; Regulation of APC/C activators between G1/S and early anaphase; Regulation of Apoptosis; Regulation of BACH1 activity; Regulation of FZD by ubiquitination; Regulation of HMOX1 expression and activity; Regulation of HSF1-mediated heat shock response; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN localization; Regulation of PTEN stability and activity; Regulation of RAS by GAPs; Regulation of RUNX2 expression and activity; Regulation of RUNX3 expression and activity; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of activated PAK-2p34 by proteasome mediated degradation; Regulation of expression of SLITs and ROBOs; Regulation of innate immune responses to cytosolic DNA; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Regulation of necroptotic cell death; Response of Mtb to phagocytosis; Response to elevated platelet cytosolic Ca2+; S Phase; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SCF-beta-TrCP mediated degradation of Emi1; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Selective autophagy; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Separation of Sister Chromatids; Signal Transduction; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD Domain Mutants in Cancer; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH2; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Spry regulation of FGF signaling; Stabilization of p53; Stimuli-sensing channels; Suppression of phagosomal maturation; Switching of origins to a post-replicative state; Synthesis And Processing Of GAG, GAGPOL Polyproteins; Synthesis of DNA; Synthesis of active ubiquitin: roles of E1 and E2 enzymes; TCF dependent signaling in response to WNT; TCR signaling; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TICAM1, RIP1-mediated IKK complex recruitment; TICAM1,TRAF6-dependent induction of TAK1 complex; TICAM1-dependent activation of IRF3/IRF7; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; Termination of translesion DNA synthesis; The NLRP3 inflammasome; The canonical retinoid cycle in rods (twilight vision); The phototransduction cascade; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transferrin endocytosis and recycling; Translation of Structural Proteins; Translesion Synthesis by POLH; Translesion synthesis by POLI; Translesion synthesis by POLK; Translesion synthesis by REV1; Translesion synthesis by Y family DNA polymerases bypasses lesions on DNA template; Transport of small molecules; UCH proteinases; Ub-specific processing proteases; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; Vesicle-mediated transport; Vif-mediated degradation of APOBEC3G; Visual phototransduction; Vpu mediated degradation of CD4; VxPx cargo-targeting to cilium; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K56033645","pert_iname":"methyl-hydantoin","canonical_smiles":"C[C@@H]1NC(=O)NC1=O","inchi_key":"VMAQYKGITHDWKL-REOHCLBHSA-N","is_touchstone":0,"pubchem_cid":"6419931","NameAliasMer":"methyl-hydantoin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56940463","pert_iname":"oxetacaine","canonical_smiles":"CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1","inchi_key":"FTLDJPRFCGDUFH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4621","chembl_id":"CHEMBL127592","molregno":209074,"PubChem_ID":4621,"DrugBank_ID":"DB12532","pref_name":"OXETHAZAINE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"indication_class":"Anesthetic (topical)","withdrawn_flag":0,"NameAliasMer":"oxetacaine","t_gn_sym":"GAST","mergeTargets":"GAST","Ntar":1,"isLAD":false,"Target_pathway":"G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K59036917","pert_iname":"ML-161","canonical_smiles":"CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1","inchi_key":"DFOVLSMXPWPCFH-UHFFFAOYSA-N","NameAliasMer":"ML-161","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59929863","pert_iname":"CB-10-277","canonical_smiles":"CN(C)N=Nc1ccc(cc1)C(O)=O","inchi_key":"GUAZPUYTLMUTMA-ZHACJKMWSA-N","NameAliasMer":"CB-10-277","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60130390","pert_iname":"UNC-0642","canonical_smiles":"COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCC(F)(F)CC1","inchi_key":"RNAMYOYQYRYFQY-UHFFFAOYSA-N","NameAliasMer":"UNC-0642","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62621335","pert_iname":"SRPIN-340","canonical_smiles":"FC(F)(F)c1ccc(N2CCCCC2)c(NC(=O)c2ccncc2)c1","inchi_key":"DWFGGOFPIISJIT-UHFFFAOYSA-N","NameAliasMer":"SRPIN-340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65544384","pert_iname":"aminohippuric-acid","canonical_smiles":"Nc1ccc(cc1)C(=O)NCC(O)=O","inchi_key":"HSMNQINEKMPTIC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2148","chembl_id":"CHEMBL463","molregno":4011,"PubChem_ID":2148,"DrugBank_ID":"DB00345","pref_name":"AMINOHIPPURIC ACID","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Diagnostic Aid (renal function determination)","withdrawn_flag":0,"NameAliasMer":"aminohippuric-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66035042","pert_iname":"mannitol-D","canonical_smiles":"OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","inchi_key":"FBPFZTCFMRRESA-JGWLITMVSA-N","NameAliasMer":"mannitol-D","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66401437","pert_iname":"THZ-1","canonical_smiles":"CN(C)CC=CC(=O)Nc1ccc(cc1)C(=O)Nc1cccc(Nc2ncc(Cl)c(n2)-c2c[nH]c3ccccc23)c1","inchi_key":"OBJNFLYHUXWUPF-IZZDOVSWSA-N","NameAliasMer":"THZ-1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67261995","pert_iname":"adipiodone","canonical_smiles":"OC(=O)c1c(I)cc(I)c(NC(=O)CCCCC(=O)Nc2c(I)cc(I)c(C(=O)O)c2I)c1I","inchi_key":"FFINMCNLQNTKLU-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3739","chembl_id":"CHEMBL1165268","molregno":646449,"PubChem_ID":3739,"DrugBank_ID":"DB04711","pref_name":"IODIPAMIDE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"usan_stem":"-pamide; io-","usan_stem_definition":"diuretics (sulfamoylbenzoic acid derivatives); iodine-containing contrast media","indication_class":"Diagnostic Aid (radiopaque medium),Radioactive Agent","withdrawn_flag":0,"NameAliasMer":"adipiodone","MOAclue":"Contrast agent","mergeMOA":"Contrast agent","t_gn_sym":"ALB","mergeTargets":"ALB","Ntar":1,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytoprotection by HMOX1; HDL remodeling; Heme biosynthesis; Heme degradation; Hemostasis; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Scavenging of heme from plasma; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K70446295","pert_iname":"EPZ-015666","canonical_smiles":"O[C@@H](CNC(=O)c1cc(NC2COC2)ncn1)CN1CCc2ccccc2C1","inchi_key":"ZKXZLIFRWWKZRY-KRWDZBQOSA-N","NameAliasMer":"EPZ-015666","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70751730","pert_iname":"IOX-1","canonical_smiles":"OC(=O)c1ccc(O)c2ncccc12","inchi_key":"JGRPKOGHYBAVMW-UHFFFAOYSA-N","NameAliasMer":"IOX-1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71125014","pert_iname":"sulfadimethoxine","canonical_smiles":"COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1","inchi_key":"ZZORFUFYDOWNEF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5323","chembl_id":"CHEMBL62193","molregno":93930,"PubChem_ID":5323,"DrugBank_ID":"DB06150","pref_name":"SULFADIMETHOXINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-2,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","withdrawn_flag":1,"mechanism_of_action":"Bacterial dihydropteroate synthase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Bacteria and some protozoa are unable to obtain folic acid from the environment, and must synthesize it by converting PABA (para-aminobenzoate) to dihydropteroate using the enzyme dihydropteroate synthase. Sulfadimethoxine, being structurally similar to PABA, acts as a competitive inhibitor. It binds to the enzyme's active site and prevents the synthesis of folic acid from progressing. Folic acid is necessary for these organisms to produce nucleic acids, which are required for cell division. Thus, it has a microbiostatic effect rather than a microbiocidal one, and has the strongest effect in the beginning stages of an infection, when the pathogen is rapidly dividing.","NameAliasMer":"sulfadimethoxine","mergeMOA":"Bacterial dihydropteroate synthase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73391359","pert_iname":"quinisocaine","canonical_smiles":"CCCCc1cc2ccccc2c(OCCN(C)C)n1","inchi_key":"XNMYNYSCEJBRPZ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6857","chembl_id":"CHEMBL127643","molregno":209565,"PubChem_ID":6857,"DrugBank_ID":"DB13683","pref_name":"DIMETHISOQUIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1988,"withdrawn_flag":0,"NameAliasMer":"quinisocaine","MOAclue":"Local anesthetic","mergeMOA":"Local anesthetic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75360161","pert_iname":"prothionamide","canonical_smiles":"CCCc1cc(ccn1)C(S)=N","inchi_key":"VRDIULHPQTYCLN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"666418","chembl_id":"CHEMBL1378024","molregno":801908,"PubChem_ID":666418,"DrugBank_ID":"DB12667","pref_name":"PROTIONAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"prothionamide","MOAclue":"Mycobacterium tuberculosis enoyl-[acyl-carrier-protein] reductase [NADH] (inhA) inhibitor","mergeMOA":"Mycobacterium tuberculosis enoyl-[acyl-carrier-protein] reductase [NADH] (inhA) inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77547509","pert_iname":"ML-179","canonical_smiles":"FC(F)(F)c1cccc(c1)N1CCN(CC1)c1cc(=O)n(C2CCCCC2)c(=O)[nH]1","inchi_key":"MFABFKUNLDYKGH-UHFFFAOYSA-N","NameAliasMer":"ML-179","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77634909","pert_iname":"AEG-3482","canonical_smiles":"NS(=O)(=O)c1nn2cc(nc2s1)-c1ccccc1","inchi_key":"MQUYTXDAVCOCMX-UHFFFAOYSA-N","NameAliasMer":"AEG-3482","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78844995","pert_iname":"BRD-K78844995","canonical_smiles":"Ic1ccc(cc1)C(=O)NCCN1CCCCC1","inchi_key":"WCMWVYQHPUQKHW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"127898","chembl_id":"CHEMBL1601095","molregno":1024979,"PubChem_ID":127898,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K78844995","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79092138","pert_iname":"nitrofural","canonical_smiles":"NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]","inchi_key":"IAIWVQXQOWNYOU-FPYGCLRLSA-N","is_touchstone":0,"pubchem_cid":"5447130","chembl_id":"CHEMBL869","molregno":70239,"PubChem_ID":5447130,"DrugBank_ID":"DB00336","pref_name":"NITROFURAZONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1945,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"indication_class":"Anti-Infective, Topical","withdrawn_flag":1,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Prodrug; its activated by the type I nitroreductase (NTR), who produces reactive species, leading to an increase in oxidative stress","NameAliasMer":"nitrofural","MOAclue":"Bacterial DNA inhibitor","mergeMOA":"Bacterial DNA inhibitor; DNA inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79145749","pert_iname":"dibenzepin","canonical_smiles":"CN(C)CCN1C(=O)c2ccccc2N(C)c3ccccc13","inchi_key":"QPGGEKPRGVJKQB-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"9419","chembl_id":"CHEMBL1442422","molregno":866306,"PubChem_ID":9419,"DrugBank_ID":"DB13225","pref_name":"DIBENZEPIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":-1,"usan_stem":"-pin","usan_stem_definition":"tricyclic compounds","indication_class":"Antidepressant","withdrawn_flag":0,"mechanism_of_action":"Histamine H1 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Dibenzepin is a tricyclic antidepressant (TCA). It acts as a selective norepinephrine reuptake inhibitor (NRI). It is also a potent antihistamine (H1 receptor). The drug has weak or negligible effects on serotonin and dopamine reuptake. Unlike many other TCAs, dibenzepin has no antiadrenergic (α1, α2), antiserotonergic (5-HT1A, 5-HT2A), or antidopaminergic effects and has few or no anticholinergic (mACh) effects.","selectivity_comment":"Inhibitory effect on the uptake of noradrenaline (59 nM) by the perfused rabbit heart: 44.8 mM (ID50) Ki = 23 nM for H1 receptors.","NameAliasMer":"dibenzepin","MOAclue":"Norepinephrine reuptake inhibitor","mergeMOA":"Norepinephrine reuptake inhibitor; Histamine H1 receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80021413","pert_iname":"ML-204","canonical_smiles":"Cc1cc(nc2ccccc12)N1CCCCC1","inchi_key":"USYRQXDHKXGTCK-UHFFFAOYSA-N","NameAliasMer":"ML-204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82522873","pert_iname":"N-6022","canonical_smiles":"Cc1cc(ccc1-n1c(CCC(O)=O)ccc1-c1ccc(cc1)-n1ccnc1)C(N)=O","inchi_key":"YVPGZQLRPAGKLA-UHFFFAOYSA-N","NameAliasMer":"N-6022","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83020231","pert_iname":"DBPR-108","canonical_smiles":"CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N","inchi_key":"VQKSCYBKUIDZEI-STQMWFEESA-N","NameAliasMer":"DBPR-108","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83896451","pert_iname":"glutamine","canonical_smiles":"N[C@@H](CCC(N)=O)C(O)=O","inchi_key":"ZDXPYRJPNDTMRX-VKHMYHEASA-N","is_touchstone":0,"pubchem_cid":"5961","NameAliasMer":"glutamine","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K84892605","pert_iname":"IOWH-032","canonical_smiles":"Oc1c(Br)cc(cc1Br)-c1noc(n1)C(=O)NCc1ccc(Oc2ccccc2)cc1","inchi_key":"DSFNLJXHXBIKDS-UHFFFAOYSA-N","NameAliasMer":"IOWH-032","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87112191","pert_iname":"PP-242","canonical_smiles":"CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc12","inchi_key":"MFAQYJIYDMLAIM-UHFFFAOYSA-N","NameAliasMer":"PP-242","t_gn_sym":"ACVR1; ACVR1B; ACVR2A; ACVR2B; ACVRL1; BMPR1B; BMPR2; BRSK1; BRSK2; CSNK1E; DAPK3; DYRK2; MAP2K1; MAP2K3; MAP2K5; MAP3K19; PIP5K1C; PLK4; PRKCE; RET; RIPK2; RPS6KA4; SLK; STK10","mergeTargets":"ACVR1; ACVR1B; ACVR2A; ACVR2B; ACVRL1; BMPR1B; BMPR2; BRSK1; BRSK2; CSNK1E; DAPK3; DYRK2; MAP2K1; MAP2K3; MAP2K5; MAP3K19; PIP5K1C; PLK4; PRKCE; RET; RIPK2; RPS6KA4; SLK; STK10","Ntar":24,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Apoptosis; Axon guidance; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Cilium Assembly; Circadian Clock; Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; DAG and IP3 signaling; Death Receptor Signalling; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Effects of PIP2 hydrolysis; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; G alpha (q) signalling events; G alpha (z) signalling events; G2/M Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; L1CAM interactions; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Major pathway of rRNA processing in the nucleolus and cytosol; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of lipids; Metabolism of proteins; Mitotic G2-G2/M phases; Mitotic Prometaphase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NOD1/2 Signaling Pathway; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI Metabolism; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phospholipid metabolism; Platelet activation, signaling and aggregation; Post-translational protein modification; Programmed Cell Death; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Recycling pathway of L1; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of signaling by NODAL; Role of phospholipids in phagocytosis; SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion; SHC1 events in ERBB2 signaling; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by Activin; Signaling by BMP; Signaling by BRAF and RAF1 fusions; Signaling by ERBB2; Signaling by GPCR; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NODAL; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGFB family members; Signaling by WNT; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERK5; Signalling to ERKs; Synthesis of PIPs at the plasma membrane; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TCR signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; Vesicle-mediated transport; WNT mediated activation of DVL; activated TAK1 mediates p38 MAPK activation; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-K87465484","pert_iname":"UNC-0646","canonical_smiles":"COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C","inchi_key":"OUKWLRHRXOPODD-UHFFFAOYSA-N","NameAliasMer":"UNC-0646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88506063","pert_iname":"KD-025","canonical_smiles":"CC(C)NC(=O)COc1cccc(c1)-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1","inchi_key":"GKHIVNAUVKXIIY-UHFFFAOYSA-N","NameAliasMer":"KD-025","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89306950","pert_iname":"ML-130","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12","inchi_key":"SRFABRWQVPCPRG-UHFFFAOYSA-N","NameAliasMer":"ML-130","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90999434","pert_iname":"CCT-031374","canonical_smiles":"O=C(CN1C2=NCCN2c2ccccc12)c1ccc(cc1)-c1ccccc1","inchi_key":"JPCYSKNELCOPKJ-UHFFFAOYSA-N","NameAliasMer":"CCT-031374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91733562","pert_iname":"secoisolariciresinol","canonical_smiles":"COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O","inchi_key":"PUETUDUXMCLALY-HOTGVXAUSA-N","is_touchstone":1,"pubchem_cid":"65373","chembl_id":"CHEMBL368347","molregno":288587,"PubChem_ID":65373,"DrugBank_ID":"DB12179","pref_name":"(+)-SECOISOLARICIRESINOL","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"secoisolariciresinol","MOAclue":"Antioxidant","mergeMOA":"Antioxidant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92413528","pert_iname":"thiazolidinecarboxylic-acid","canonical_smiles":"OC(=O)[C@@H]1CSC(=O)N1","inchi_key":"BMLMGCPTLHPWPY-REOHCLBHSA-N","is_touchstone":1,"pubchem_cid":"72390","chembl_id":"CHEMBL442218","molregno":238405,"PubChem_ID":72390,"DrugBank_ID":"DB12224","pref_name":"PROCYSTEINE","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"thiazolidinecarboxylic-acid","MOAclue":"Reducing agent","mergeMOA":"Reducing agent","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94353609","pert_iname":"fluocinolone","canonical_smiles":"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","inchi_key":"FEBLZLNTKCEFIT-VSXGLTOVSA-N","is_touchstone":0,"pubchem_cid":"91488","chembl_id":"CHEMBL1201390","molregno":675341,"PubChem_ID":91488,"DrugBank_ID":"DB12553","pref_name":"FLUOCINOLONE","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-olone","usan_stem_definition":"steroids (not prednisolone derivatives)","withdrawn_flag":0,"NameAliasMer":"fluocinolone","MOAclue":"Glucocorticoid receptor agonist; Corticosteroid agonist","mergeMOA":"Glucocorticoid receptor agonist; Corticosteroid agonist","t_gn_sym":"NR3C1; SERPINA6","mergeTargets":"NR3C1; SERPINA6","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K97808269","pert_iname":"BRD-K97808269","canonical_smiles":"OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O","inchi_key":"PMMURAAUARKVCB-ZXXMMSQZSA-N","is_touchstone":0,"pubchem_cid":"9062","NameAliasMer":"BRD-K97808269","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99984802","pert_iname":"flunixin","canonical_smiles":"Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F","inchi_key":"NOOCSNJCXJYGPE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"38081","chembl_id":"CHEMBL1617398","molregno":1040349,"PubChem_ID":38081,"DrugBank_ID":"DB11518","pref_name":"FLUNIXIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1973,"usan_stem":"-nixin","usan_stem_definition":"anti-inflammatory agents (anilinonicotinic acid derivatives)","indication_class":"Analgesic; Anti-Inflammatory,Anti-Inflammatory; Analgesic","withdrawn_flag":0,"NameAliasMer":"flunixin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65290449","pert_iname":"BRD-K65290449","canonical_smiles":"FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[C@@H]1CCCc2ccccc12","inchi_key":"SGNRHEDBLPGDDC-GOSISDBHSA-N","NameAliasMer":"BRD-K65290449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67548518","pert_iname":"BRD-K67548518","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2COc2ccc(NC(=O)c3ccc(cc3)C(F)(F)F)cc2C1=O","inchi_key":"CCWJWXJNOLFYBD-RWPDHJIBSA-N","NameAliasMer":"BRD-K67548518","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18749194","pert_iname":"BRD-K18749194","canonical_smiles":"CC=CCn1c(SCCCc2ccccc2)nc2n(C)c(=O)[nH]c(=O)c12","inchi_key":"MGHRGGHCCMMDND-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3123448","chembl_id":"CHEMBL1897371","molregno":1237942,"PubChem_ID":3123448,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K18749194","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70586315","pert_iname":"1-EBIO","canonical_smiles":"CCn1c2ccccc2[nH]c1=O","inchi_key":"CXUCKELNYMZTRT-UHFFFAOYSA-N","NameAliasMer":"1-EBIO","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22745370","pert_iname":"2-BFI","canonical_smiles":"C1CN=C(N1)c1cc2ccccc2o1","inchi_key":"YTJOHEUHUVBKSB-UHFFFAOYSA-N","NameAliasMer":"2-BFI","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A51713165","pert_iname":"3-CPMT","canonical_smiles":"CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccc(Cl)cc1","inchi_key":"OCAXFDULERPAJM-UHFFFAOYSA-N","NameAliasMer":"3-CPMT","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65377893","pert_iname":"7-aminocephalosporanic-acid","canonical_smiles":"CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(O)=O","inchi_key":"HSHGZXNAXBPPDL-HZGVNTEJSA-N","NameAliasMer":"7-aminocephalosporanic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77627880","pert_iname":"A-205804","canonical_smiles":"Cc1ccc(Sc2cncc3sc(cc23)C(N)=O)cc1","inchi_key":"QQGWEXFLMJGCAL-UHFFFAOYSA-N","NameAliasMer":"A-205804","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A19134330","pert_iname":"A-23187","canonical_smiles":"CNc1ccc2oc(C[C@@H]3OC4(CC[C@@H]3C)O[C@H](C(C)C(=O)c5ccc[nH]5)[C@H](C)C[C@H]4C)nc2c1C(=O)O","inchi_key":"HIYAVKIYRIFSCZ-CVXKHCKVSA-N","is_touchstone":0,"pubchem_cid":"40486","chembl_id":"CHEMBL1434752","molregno":858636,"PubChem_ID":40486,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"A-23187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41431477","pert_iname":"A-23187","canonical_smiles":"CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c5ccc[nH]5)[C@H](C)C[C@H]4C)nc2c1C(=O)O","inchi_key":"HIYAVKIYRIFSCZ-CYEMHPAKSA-N","is_touchstone":0,"pubchem_cid":"40486","chembl_id":"CHEMBL1434752","molregno":858636,"PubChem_ID":40486,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"A-23187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88573743","pert_iname":"A-443654","canonical_smiles":"CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N","inchi_key":"YWTBGJGMTBHQTM-IBGZPJMESA-N","NameAliasMer":"A-443654","t_gn_sym":"AKT2; PKIA; PRKX; RPS6KA5","mergeTargets":"AKT2; PKIA; PRKX; RPS6KA5","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of AKT2; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CREB phosphorylation; CREB1 phosphorylation through the activation of Adenylate Cyclase; CTLA4 inhibitory signaling; Ca-dependent events; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DAG and IP3 signaling; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ERK/MAPK targets; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCGR3A-mediated IL10 synthesis; FLT3 Signaling; FOXO-mediated transcription; G alpha (i) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Inhibition of TSC complex formation by PKB; Innate Immune System; Insulin receptor signalling cascade; Interleukin-17 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MTOR signalling; Membrane Trafficking; Mitotic G1 phase and G1/S transition; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Opioid Signalling; PDE3B signalling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PKA-mediated phosphorylation of CREB; PKB-mediated events; PLC beta mediated events; PTEN Regulation; Post NMDA receptor activation events; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Recycling pathway of L1; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; S Phase; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport"}
{"pert_id":"BRD-A83650191","pert_iname":"A-61603","canonical_smiles":"CS(=O)(=O)Nc1c(O)ccc2C(CCCc12)C1=NCCN1","inchi_key":"OQFCXJDXHCDLHX-UHFFFAOYSA-N","NameAliasMer":"A-61603","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49055432","pert_iname":"A-66","canonical_smiles":"Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(n1)C(C)(C)C","inchi_key":"HBPXWEPKNBHKAX-NSHDSACASA-N","NameAliasMer":"A-66","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03301001","pert_iname":"A-7","canonical_smiles":"NCCCCCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12","inchi_key":"JLUUJHIQVIXTGT-UHFFFAOYSA-N","NameAliasMer":"A-7","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A78952587","pert_iname":"A-740003","canonical_smiles":"COc1ccc(CC(=O)NC(NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC","inchi_key":"PUHSRMSFDASMAE-UHFFFAOYSA-N","NameAliasMer":"A-740003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41918892","pert_iname":"A-769662","canonical_smiles":"Oc1ccccc1-c1ccc(cc1)-c1csc2[nH]c(=O)c(C#N)c(O)c12","inchi_key":"CTESJDQKVOEUOY-UHFFFAOYSA-N","NameAliasMer":"A-769662","t_gn_sym":"PRKAA2; PRKAB1; PRKAG1","mergeTargets":"PRKAA2; PRKAB1; PRKAG1","Ntar":3,"isLAD":false,"Target_pathway":"AMPK inhibits chREBP transcriptional activation activity; Activation of AMPK downstream of NMDARs; Activation of NMDA receptors and postsynaptic events; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Autophagy; Carnitine metabolism; Energy dependent regulation of mTOR by LKB1-AMPK; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Integration of energy metabolism; Lipophagy; MTOR signalling; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of lipids; Mitochondrial biogenesis; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Organelle biogenesis and maintenance; Post NMDA receptor activation events; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Selective autophagy; Signal Transduction; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Vesicle-mediated transport"}
{"pert_id":"BRD-A95032015","pert_iname":"abacavir","canonical_smiles":"Nc1nc(NC2CC2)c2ncn(C3C[C@H](CO)C=C3)c2n1","inchi_key":"MCGSCOLBFJQGHM-HNHGDDPOSA-N","NameAliasMer":"abacavir","t_gn_sym":"ABCB1; ABCG2; ADAL; ADH1A; B2M; SLC22A1; SLC22A2; SLC22A3","mergeTargets":"ABCB1; ABCG2; ADAL; ADH1A; B2M; SLC22A1; SLC22A2; SLC22A3","Ntar":8,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir metabolism; Abacavir transmembrane transport; Abacavir transport and metabolism; Adaptive Immune System; Amyloid fiber formation; Antigen Presentation: Folding, assembly and peptide loading of class I MHC; Antigen processing-Cross presentation; Biological oxidations; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Disease; ER-Phagosome pathway; Endosomal/Vacuolar pathway; Ethanol oxidation; HIV Infection; Heme biosynthesis; Heme degradation; Host Interactions of HIV factors; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Iron uptake and transport; Metabolism; Metabolism of nucleotides; Metabolism of porphyrins; Metabolism of proteins; Modulation by Mtb of host immune system; Na+/Cl- dependent neurotransmitter transporters; Nef mediated downregulation of MHC class I complex cell surface expression; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Neutrophil degranulation; Norepinephrine Neurotransmitter Release Cycle; Nucleotide salvage; Organic cation transport; Organic cation/anion/zwitterion transport; Phase I - Functionalization of compounds; Purine salvage; RA biosynthesis pathway; SLC-mediated transmembrane transport; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; The role of Nef in HIV-1 replication and disease pathogenesis; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A29844814","pert_iname":"ABT-202","canonical_smiles":"NC1CCN(C1)c1cccnc1","inchi_key":"LVGMMVAWLISWJD-UHFFFAOYSA-N","NameAliasMer":"ABT-202","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91623615","pert_iname":"ABT-751","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc1cccnc1Nc1ccc(O)cc1","inchi_key":"URCVCIZFVQDVPM-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3035714","chembl_id":"CHEMBL20684","molregno":24217,"PubChem_ID":3035714,"DrugBank_ID":"DB12254","pref_name":"ABT-751","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"ABT-751","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"STMN4; TUBB","mergeTargets":"STMN4; TUBB","Ntar":2,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Disease; G2/M Transition; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic G2-G2/M phases; Mitotic Prometaphase; Neutrophil degranulation; Organelle biogenesis and maintenance; Potential therapeutics for SARS; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; SARS-CoV Infections"}
{"pert_id":"BRD-A95696820","pert_iname":"acadesine","canonical_smiles":"NC(=O)c1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c1N","inchi_key":"RTRQQBHATOEIAF-LZGMGDPASA-N","is_touchstone":0,"pubchem_cid":"266934","chembl_id":"CHEMBL1527089","molregno":950973,"PubChem_ID":266934,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"acadesine","MOAclue":"AMPK activator","mergeMOA":"AMPK activator","t_gn_sym":"ADSL; PRKAA2; SLC2A4","mergeTargets":"ADSL; PRKAA2; SLC2A4","Ntar":3,"isLAD":false,"Target_pathway":"AMPK inhibits chREBP transcriptional activation activity; Activation of AMPK downstream of NMDARs; Activation of NMDA receptors and postsynaptic events; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Autophagy; Carnitine metabolism; Cellular hexose transport; Developmental Biology; Energy dependent regulation of mTOR by LKB1-AMPK; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Integration of energy metabolism; Lipophagy; MTOR signalling; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of nucleotides; Mitochondrial biogenesis; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nucleobase biosynthesis; Organelle biogenesis and maintenance; Post NMDA receptor activation events; Purine ribonucleoside monophosphate biosynthesis; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; SLC-mediated transmembrane transport; Selective autophagy; Signal Transduction; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; Transcriptional regulation of white adipocyte differentiation; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-A81585303","pert_iname":"acadesine","canonical_smiles":"NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1N","inchi_key":"RTRQQBHATOEIAF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"266934","chembl_id":"CHEMBL1527089","molregno":950973,"PubChem_ID":266934,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"acadesine","MOAclue":"AMPK activator","mergeMOA":"AMPK activator","t_gn_sym":"ADSL; PRKAA2; SLC2A4","mergeTargets":"ADSL; PRKAA2; SLC2A4","Ntar":3,"isLAD":false,"Target_pathway":"AMPK inhibits chREBP transcriptional activation activity; Activation of AMPK downstream of NMDARs; Activation of NMDA receptors and postsynaptic events; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Autophagy; Carnitine metabolism; Cellular hexose transport; Developmental Biology; Energy dependent regulation of mTOR by LKB1-AMPK; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Integration of energy metabolism; Lipophagy; MTOR signalling; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of nucleotides; Mitochondrial biogenesis; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nucleobase biosynthesis; Organelle biogenesis and maintenance; Post NMDA receptor activation events; Purine ribonucleoside monophosphate biosynthesis; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; SLC-mediated transmembrane transport; Selective autophagy; Signal Transduction; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; Transcriptional regulation of white adipocyte differentiation; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-M41783010","pert_iname":"acamprosate","canonical_smiles":"CC(=O)NCCCS(O)(=O)=O","inchi_key":"AFCGFAGUEYAMAO-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"73707392","NameAliasMer":"acamprosate","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A; GRIN3B; GRM5","mergeTargets":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A; GRIN3B; GRM5","Ntar":23,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Class C/3 (Metabotropic glutamate/pheromone receptors); Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; G alpha (q) signalling events; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K07753030","pert_iname":"acecainide","canonical_smiles":"CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1","inchi_key":"KEECCEWTUVWFCV-UHFFFAOYSA-N","NameAliasMer":"acecainide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68075732","pert_iname":"esatenolol","canonical_smiles":"CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1","inchi_key":"METKIMKYRPQLGS-GFCCVEGCSA-N","is_touchstone":0,"pubchem_cid":"180559","chembl_id":"CHEMBL1230004","molregno":692354,"PubChem_ID":180559,"DrugBank_ID":"DB06987","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"esatenolol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97417064","pert_iname":"acedapsone","canonical_smiles":"CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1","inchi_key":"AMTPYFGPPVFBBI-UHFFFAOYSA-N","NameAliasMer":"acedapsone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37814297","pert_iname":"acepromazine","canonical_smiles":"CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(C)=O","inchi_key":"NOSIYYJFMPDDSA-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"20832455","NameAliasMer":"acepromazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; DRD1","mergeTargets":"ADRA1A; ADRA1B; DRD1","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K77914232","pert_iname":"acetaldehyde","canonical_smiles":"CC=O","inchi_key":"IKHGUXGNUITLKF-UHFFFAOYSA-N","NameAliasMer":"acetaldehyde","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87070823","pert_iname":"acetamide","canonical_smiles":"CC(N)=O","inchi_key":"DLFVBJFMPXGRIB-UHFFFAOYSA-N","NameAliasMer":"acetamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52960356","pert_iname":"acetohexamide","canonical_smiles":"CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1","inchi_key":"VGZSUPCWNCWDAN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1989","chembl_id":"CHEMBL1589","molregno":454070,"PubChem_ID":1989,"DrugBank_ID":"DB00414","pref_name":"ACETOHEXAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1964,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"indication_class":"Antidiabetic","withdrawn_flag":0,"mechanism_of_action":"Sulfonylurea receptor 1, Kir6.2 blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"acetohexamide","mergeMOA":"Sulfonylurea receptor 1, Kir6.2 blocker","t_gn_sym":"DCXR; KCNJ1; KCNJ10","mergeTargets":"DCXR; KCNJ1; KCNJ10","Ntar":3,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Essential pentosuria; Formation of xylulose-5-phosphate; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Metabolism; Metabolism of carbohydrates; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Potassium transport channels; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K82381502","pert_iname":"acetylcholine","canonical_smiles":"CC(=O)OCC[N+](C)(C)C","inchi_key":"OIPILFWXSMYKGL-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"93565","chembl_id":"CHEMBL1736587","molregno":1117318,"PubChem_ID":93565,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"acetylcholine","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","t_gn_sym":"ACHE; CHRM1; CHRM4; CHRM5; CHRNA2; CHRNA7","mergeTargets":"ACHE; CHRM1; CHRM4; CHRM5; CHRNA2; CHRNA7","Ntar":6,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscarinic acetylcholine receptors; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Peptide hormone metabolism; Phospholipid metabolism; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Signal Transduction; Signaling by GPCR; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K46585355","pert_iname":"acetylsalicylsalicylic-acid","canonical_smiles":"CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(O)=O","inchi_key":"DDSFKIFGAPZBSR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"10745","chembl_id":"CHEMBL350343","molregno":271022,"PubChem_ID":10745,"pref_name":"DIPLOSALSALATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"acetylsalicylsalicylic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A29520968","pert_iname":"acifran","canonical_smiles":"CC1(OC(=CC1=O)C(O)=O)c1ccccc1","inchi_key":"DFDGRKNOFOJBAJ-UHFFFAOYSA-N","NameAliasMer":"acifran","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63736853","pert_iname":"acipimox","canonical_smiles":"Cc1cnc(c[n+]1[O-])C(O)=O","inchi_key":"DJQOOSBJCLSSEY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5310993","chembl_id":"CHEMBL345714","molregno":255548,"PubChem_ID":5310993,"DrugBank_ID":"DB09055","pref_name":"ACIPIMOX","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Acipimox is a hypolipidemic agent. It has special application for the treatment of hyperlipidemia in non-insulin-dependent diabetic patients. Acipimox acts on the niacin receptor 1, inhibiting the enzyme triglyceride lipase. This reduces the concentration of fatty acids in the blood plasma and their inflow into the liver. Consequently, VLDL cholesterol production in the liver is reduced, which leads indirectly to a reduction in LDL and increase in HDL cholesterol (Wikipedia).","NameAliasMer":"acipimox","mergeMOA":"Unknown","t_gn_sym":"APOA1; APOB","mergeTargets":"APOA1; APOB","Ntar":2,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Amyloid fiber formation; Binding and Uptake of Ligands by Scavenger Receptors; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Clathrin-mediated endocytosis; Defective ABCA1 causes TGD; Disease; Disorders of transmembrane transporters; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; Immune System; Innate Immune System; LDL clearance; LDL remodeling; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; PPARA activates gene expression; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Scavenging of heme from plasma; Sensory Perception; Toll-like Receptor Cascades; Transport of small molecules; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-K13050541","pert_iname":"acivicin","canonical_smiles":"N[C@H]([C@@H]1CC(Cl)=NO1)C(O)=O","inchi_key":"QAWIHIJWNYOLBE-ZAFYKAAXSA-N","NameAliasMer":"acivicin","t_gn_sym":"CTPS1","mergeTargets":"CTPS1","Ntar":1,"isLAD":false,"Target_pathway":"Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides"}
{"pert_id":"BRD-K33483813","pert_iname":"actarit","canonical_smiles":"CC(=O)Nc1ccc(CC(O)=O)cc1","inchi_key":"MROJXXOCABQVEF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2018","chembl_id":"CHEMBL1885632","molregno":1226203,"PubChem_ID":2018,"pref_name":"ACTARIT","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-arit","usan_stem_definition":"antirheumatics (lobenzarit type)","withdrawn_flag":0,"NameAliasMer":"actarit","MOAclue":"Interleukin receptor agonist","mergeMOA":"Interleukin receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A42383464","pert_iname":"actinomycin-d","canonical_smiles":"CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)c4nc23)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O","inchi_key":"RJURFGZVJUQBHK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2019","chembl_id":"CHEMBL427947","molregno":23721,"PubChem_ID":2019,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"actinomycin-d","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32318651","pert_iname":"acyclovir","canonical_smiles":"Nc1nc2n(COCCO)cnc2c(=O)[nH]1","inchi_key":"MKUXAQIIEYXACX-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2022","NameAliasMer":"acyclovir","MOAclue":"DNA polymerase inhibitor","mergeMOA":"DNA polymerase inhibitor","t_gn_sym":"DCK; PNP; SLC22A6; SLC22A7; SLC22A8","mergeTargets":"DCK; PNP; SLC22A6; SLC22A7; SLC22A8","Ntar":5,"isLAD":false,"Target_pathway":"Immune System; Innate Immune System; Metabolism; Metabolism of nucleotides; Neutrophil degranulation; Nucleobase catabolism; Nucleotide salvage; Organic anion transport; Organic cation/anion/zwitterion transport; Purine catabolism; Purine salvage; Pyrimidine salvage; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K40718343","pert_iname":"AEE-788","canonical_smiles":"CCN1CCN(Cc2ccc(cc2)-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)CC1","inchi_key":"OONFNUWBHFSNBT-HXUWFJFHSA-N","NameAliasMer":"AEE-788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A61273891","pert_iname":"aflatoxin-b1","canonical_smiles":"COc1cc2OC3OC=CC3c2c2oc(=O)c3C(=O)CCc3c12","inchi_key":"OQIQSTLJSLGHID-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"14403","NameAliasMer":"aflatoxin-b1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69247067","pert_iname":"afloqualone","canonical_smiles":"Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O","inchi_key":"VDOSWXIDETXFET-UHFFFAOYSA-N","NameAliasMer":"afloqualone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89930444","pert_iname":"AG-592","canonical_smiles":"Oc1ccc(/C=C(C#N)/C(=O)NC2CCC(CC3CCC(CC3)NC(=O)C(=Cc4ccc(O)c(O)c4)C#N)CC2)cc1O","inchi_key":"VEPQEAOWDILSHB-KOJZRSEWSA-N","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"AG-592","MOAclue":"Tyrosine kinase inhibitor","mergeMOA":"Tyrosine kinase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51223576","pert_iname":"AG-99","canonical_smiles":"NC(=O)C(=Cc1ccc(O)c(O)c1)C#N","inchi_key":"USOXQZNJFMKTKJ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5328768","chembl_id":"CHEMBL296407","molregno":69368,"PubChem_ID":5328768,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AG-99","MOAclue":"Tyrosine kinase inhibitor","mergeMOA":"Tyrosine kinase inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K91495480","pert_iname":"AGP-103","canonical_smiles":"CCCCCCCCCCCCCCCCCCCCCC(O)=O","inchi_key":"UKMSUNONTOPOIO-UHFFFAOYSA-N","NameAliasMer":"AGP-103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59339270","pert_iname":"AH-6809","canonical_smiles":"CC(C)Oc1ccc2c(c1)oc1ccc(cc1c2=O)C(O)=O","inchi_key":"AQFFXPQJLZFABJ-UHFFFAOYSA-N","NameAliasMer":"AH-6809","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A48300215","pert_iname":"ajmaline","canonical_smiles":"CC[C@H]1C2CC3[C@@H]4N(C)c5ccccc5[C@]44C[C@@H](C2C4O)N3[C@@H]1O","inchi_key":"CJDRUOGAGYHKKD-FYGXBCQKSA-N","NameAliasMer":"ajmaline","t_gn_sym":"SCN5A","mergeTargets":"SCN5A","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-K26807903","pert_iname":"aklomide","canonical_smiles":"NC(=O)c1ccc(cc1Cl)[N+]([O-])=O","inchi_key":"GFGSZUNNBQXGMK-UHFFFAOYSA-N","NameAliasMer":"aklomide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96029467","pert_iname":"alagebrium","canonical_smiles":"Cc1sc[n+](CC(=O)c2ccccc2)c1C","inchi_key":"LYLFQLCLUXOFOL-UHFFFAOYSA-N","NameAliasMer":"alagebrium","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79131256","pert_iname":"albendazole","canonical_smiles":"CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1","inchi_key":"HXHWSAZORRCQMX-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2082","chembl_id":"CHEMBL1483","molregno":406787,"PubChem_ID":2082,"DrugBank_ID":"DB00518","pref_name":"ALBENDAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"usan_stem":"-bendazole","usan_stem_definition":"anthelmintics (tibendazole type)","indication_class":"Anthelmintic","withdrawn_flag":0,"mechanism_of_action":"Tubulin inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"albendazole","MOAclue":"Anthelmintic; Tubulin inhibitor","mergeMOA":"Anthelmintic; Tubulin inhibitor","t_gn_sym":"CYP1A2; CYP2J2; TUBA1A; TUBB; TUBB4B","mergeTargets":"CYP1A2; CYP2J2; TUBA1A; TUBB; TUBB4B","Ntar":5,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Aflatoxin activation and detoxification; Anchoring of the basal body to the plasma membrane; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); Carboxyterminal post-translational modifications of tubulin; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytochrome P450 - arranged by substrate type; Disease; Fatty acid metabolism; Fatty acids; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism; Metabolism of lipids; Metabolism of proteins; Methylation; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; SARS-CoV Infections; Sealing of the nuclear envelope (NE) by ESCRT-III; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-A67060370","pert_iname":"albendazole-oxide","canonical_smiles":"CCCS(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1","inchi_key":"VXTGHWHFYNYFFV-UHFFFAOYSA-N","NameAliasMer":"albendazole-oxide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A13711138","pert_iname":"alcuronium","canonical_smiles":"OCC=C1C[N@+]2(CC=C)CC[C@@]34[C@@H]2C[C@@H]1C1=CN2C5C(=CN(C31)c1ccccc41)[C@@H]1C[C@@H]3[C@@]5(CC[N@@+]3(CC=C)CC1=CCO)c1ccccc21","inchi_key":"MUQUYTSLDVKIOF-HSAMFLANSA-N","is_touchstone":0,"pubchem_cid":"73707450","NameAliasMer":"alcuronium","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08727137","pert_iname":"alfadolone","canonical_smiles":"CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C","inchi_key":"QRJOQYLXZPQQMX-KPDVRHJKSA-N","is_touchstone":0,"pubchem_cid":"73707462","NameAliasMer":"alfadolone","MOAclue":"GABA receptor agonist","mergeMOA":"GABA receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51751936","pert_iname":"alfadolone-acetate","canonical_smiles":"CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C","inchi_key":"QRJOQYLXZPQQMX-FWROMSNXSA-N","is_touchstone":1,"pubchem_cid":"24733","chembl_id":"CHEMBL1874407","molregno":1214978,"PubChem_ID":24733,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"alfadolone-acetate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73191876","pert_iname":"alizarin","canonical_smiles":"Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O","inchi_key":"RGCKGOZRHPZPFP-UHFFFAOYSA-N","NameAliasMer":"alizarin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A96407378","pert_iname":"allantoin","canonical_smiles":"NC(=O)NC1NC(=O)NC1=O","inchi_key":"POJWUDADGALRAB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"204","chembl_id":"CHEMBL593429","molregno":591623,"PubChem_ID":204,"DrugBank_ID":"DB11100","pref_name":"ALLANTOIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"usan_stem":"-toin","usan_stem_definition":"antiepileptics (hydantoin derivatives)","indication_class":"Vulnerary (topical)","withdrawn_flag":0,"NameAliasMer":"allantoin","t_gn_sym":"TTR; URAD","mergeTargets":"TTR; URAD","Ntar":2,"isLAD":true,"Target_pathway":"Amyloid fiber formation; Disease; Diseases associated with visual transduction; Diseases of the neuronal system; Extracellular matrix organization; Immune System; Innate Immune System; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of proteins; Metabolism of vitamins and cofactors; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Retinoid cycle disease events; Retinoid metabolism and transport; Sensory Perception; The canonical retinoid cycle in rods (twilight vision); Visual phototransduction"}
{"pert_id":"BRD-K09767179","pert_iname":"allantoxanamide","canonical_smiles":"NC(=O)c1nc(=O)[nH]c(=O)[nH]1","inchi_key":"HJXJVORILFDIOT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"188244","NameAliasMer":"allantoxanamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91188791","pert_iname":"aloxistatin","canonical_smiles":"CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C","inchi_key":"SRVFFFJZQVENJC-IHRRRGAJSA-N","NameAliasMer":"aloxistatin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A17745711","pert_iname":"alpha-methylserotonin","canonical_smiles":"CC(N)Cc1c[nH]c2ccc(O)cc12","inchi_key":"LYPCGXKCQDYTFV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24847763","NameAliasMer":"alpha-methylserotonin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A82892199","pert_iname":"alpha-tocopherol","canonical_smiles":"CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1","inchi_key":"GVJHHUAWPYXKBD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2116","chembl_id":"CHEMBL49563","molregno":75628,"PubChem_ID":2116,"DrugBank_ID":"DB14476","pref_name":"alpha-TOCHOPHEROL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"alpha-tocopherol","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K67043667","pert_iname":"altretamine","canonical_smiles":"CN(C)c1nc(nc(n1)N(C)C)N(C)C","inchi_key":"UUVWYPNAQBNQJQ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2123","chembl_id":"CHEMBL1455","molregno":386327,"PubChem_ID":2123,"DrugBank_ID":"DB00488","pref_name":"ALTRETAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1990,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1990,"availability_type":1,"indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"altretamine","MOAclue":"DNA synthesis inhibitor","mergeMOA":"DNA synthesis inhibitor; DNA inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89055274","pert_iname":"alverine","canonical_smiles":"CCN(CCCc1ccccc1)CCCc1ccccc1","inchi_key":"ZPFXAOWNKLFJDN-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3678","chembl_id":"CHEMBL253371","molregno":418413,"PubChem_ID":3678,"DrugBank_ID":"DB01616","pref_name":"ALVERINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1965,"availability_type":-1,"usan_stem":"-verine","usan_stem_definition":"spasmolytic agents (papaverine type)","indication_class":"Anticholinergic","withdrawn_flag":0,"mechanism_of_action":"Hepatocyte nuclear factor 4-alpha activator","action_type":"ACTIVATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Alverine has been shown to bind to 5-HT1A receptors thereby acting as an antagonist that reduces the visceral pronociceptive effect of 5-HT. Alverine acts directly on the muscle in the gut, causing it to relax. This prevents the muscle spasms which occur in the gut in conditions such as irritable bowel syndrome and diverticular disease. It has also been reported that Alverine acts as HNF4α activator.","NameAliasMer":"alverine","MOAclue":"Muscle relaxant","mergeMOA":"Muscle relaxant; Hepatocyte nuclear factor 4-alpha activator","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A11813248","pert_iname":"AM-92016","canonical_smiles":"CN(CCc1ccc(Cl)c(Cl)c1)CC(O)COc1ccc(NS(C)(=O)=O)cc1","inchi_key":"BQBSHJUQVIWEFM-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"133104","NameAliasMer":"AM-92016","MOAclue":"Potassium channel blocker","mergeMOA":"Potassium channel blocker","t_gn_sym":"GRIN1; GRIN2B","mergeTargets":"GRIN1; GRIN2B","Ntar":2,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-M94527406","pert_iname":"amantadine","canonical_smiles":"N[C@]12C[C@H]3C[C@H](C[C@@H](C3)C1)C2.N[C@]12C[C@H]3C[C@H](C[C@@H](C3)C1)C2","inchi_key":"JXAUZRIIDTYCJH-KEPUSUFXSA-N","is_touchstone":1,"pubchem_cid":"2130","chembl_id":"CHEMBL660","molregno":27647,"PubChem_ID":2130,"DrugBank_ID":"DB00915","pref_name":"AMANTADINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1968,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":1,"usan_stem":"-mantadine","usan_stem_definition":"antivirals/antiparkinsonians (adamantane derivatives)","indication_class":"Antiviral","withdrawn_flag":0,"NameAliasMer":"amantadine","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"CHRNA3; CHRNA4; CHRNA7; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A","mergeTargets":"CHRNA3; CHRNA4; CHRNA7; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A","Ntar":9,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K70330367","pert_iname":"amantadine","canonical_smiles":"NC12CC3CC(CC(C3)C1)C2","inchi_key":"DKNWSYNQZKUICI-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2130","chembl_id":"CHEMBL660","molregno":27647,"PubChem_ID":2130,"DrugBank_ID":"DB00915","pref_name":"AMANTADINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1968,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":1,"usan_stem":"-mantadine","usan_stem_definition":"antivirals/antiparkinsonians (adamantane derivatives)","indication_class":"Antiviral","withdrawn_flag":0,"NameAliasMer":"amantadine","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"CHRNA3; CHRNA4; CHRNA7; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A","mergeTargets":"CHRNA3; CHRNA4; CHRNA7; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A","Ntar":9,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-A10969569","pert_iname":"ambelline","canonical_smiles":"CO[C@@H]1CC2N3CC(O)C2(C=C1)c4cc5OCOc5c(OC)c4C3","inchi_key":"QAHZAHIPKNLGAS-UVJOJOKMSA-N","is_touchstone":1,"pubchem_cid":"441585","chembl_id":"CHEMBL4214323","molregno":2292474,"PubChem_ID":441585,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ambelline","MOAclue":"Plant alkaloid","mergeMOA":"Plant alkaloid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42948882","pert_iname":"AMD-11070","canonical_smiles":"NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc12","inchi_key":"WVLHHLRVNDMIAR-IBGZPJMESA-N","NameAliasMer":"AMD-11070","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43802723","pert_iname":"AMG-837","canonical_smiles":"CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(c2)-c2ccc(cc2)C(F)(F)F)cc1","inchi_key":"ZOPNBMMVVZRSGH-NRFANRHFSA-N","NameAliasMer":"AMG-837","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21728777","pert_iname":"AMG-900","canonical_smiles":"Cc1csc(c1)-c1nnc(Nc2ccc(Oc3ncccc3-c3ccnc(N)n3)cc2)c2ccccc12","inchi_key":"IVUGFMLRJOCGAS-UHFFFAOYSA-N","NameAliasMer":"AMG-900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12568846","pert_iname":"amidopyrine","canonical_smiles":"CN(C)c1c(C)n(C)n(-c2ccccc2)c1=O","inchi_key":"RMMXTBMQSGEXHJ-UHFFFAOYSA-N","NameAliasMer":"amidopyrine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73947551","pert_iname":"amifostine","canonical_smiles":"NCCCNCCSP(O)(O)=O","inchi_key":"JKOQGQFVAUAYPM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2141","NameAliasMer":"amifostine","t_gn_sym":"ALPG; ALPPL2; ENPP1","mergeTargets":"ALPG; ALPPL2; ENPP1","Ntar":3,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Post-translational modification: synthesis of GPI-anchored proteins; Post-translational protein modification; Vitamin B2 (riboflavin) metabolism; Vitamin B5 (pantothenate) metabolism"}
{"pert_id":"BRD-A30051119","pert_iname":"amikacin","canonical_smiles":"NCC[C@@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)C1O","inchi_key":"LKCWBDHBTVXHDL-CJMFXXNZSA-N","is_touchstone":0,"pubchem_cid":"16218899","chembl_id":"CHEMBL1879513","molregno":1220084,"PubChem_ID":16218899,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"amikacin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88043978","pert_iname":"amikacin","canonical_smiles":"NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O","inchi_key":"LKCWBDHBTVXHDL-RMDFUYIESA-N","is_touchstone":0,"pubchem_cid":"16218899","chembl_id":"CHEMBL1879513","molregno":1220084,"PubChem_ID":16218899,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"amikacin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02410399","pert_iname":"aminobenztropine","canonical_smiles":"Clc1ccc2Sc3ccccc3N(CCCN3CCN(CC3)C3C4CC5CC(C4)CC3C5)c2c1","inchi_key":"YEGURFOMLAJGMB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"62872","NameAliasMer":"aminobenztropine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51066026","pert_iname":"aminoindazole","canonical_smiles":"Nc1ccc2c[nH]nc2c1","inchi_key":"KEJFADGISRFLFO-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"81423","chembl_id":"CHEMBL594707","molregno":595416,"PubChem_ID":81423,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"aminoindazole","MOAclue":"Ionophore","mergeMOA":"Ionophore","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A28318179","pert_iname":"aminomethyltransferase","canonical_smiles":"CC1CCN=C(N)S1","inchi_key":"BATVOUKHGLKDGQ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"aminomethyltransferase","MOAclue":"Nitric oxide synthase inhibitor","mergeMOA":"Nitric oxide synthase inhibitor","t_gn_sym":"NOS2","mergeTargets":"NOS2","Ntar":1,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Disease; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Nitric oxide stimulates guanylate cyclase; Peroxisomal protein import; Platelet homeostasis; Protein localization; ROS and RNS production in phagocytes; Response of Mtb to phagocytosis; Signaling by Interleukins; Suppression of phagosomal maturation"}
{"pert_id":"BRD-K08697762","pert_iname":"aminoresveratrol","canonical_smiles":"Nc1ccc(cc1)C=Cc1cc(O)cc(O)c1","inchi_key":"MDUTXYLPODCITG-OWOJBTEDSA-N","is_touchstone":0,"pubchem_cid":"46191176","chembl_id":"CHEMBL1172402","molregno":649570,"PubChem_ID":46191176,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"aminoresveratrol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11700078","pert_iname":"amiprilose","canonical_smiles":"CN(C)CCCO[C@H]1[C@@H](O[C@@H]2OC(C)(C)O[C@@H]12)[C@H](O)CO","inchi_key":"YXBQLONCIPUQKO-ZZIZGNMYSA-N","is_touchstone":0,"pubchem_cid":"73707495","NameAliasMer":"amiprilose","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97643133","pert_iname":"amiprilose","canonical_smiles":"CN(C)CCCO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](O)CO","inchi_key":"YXBQLONCIPUQKO-UJPOAAIJSA-N","is_touchstone":0,"pubchem_cid":"73707495","NameAliasMer":"amiprilose","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29530284","pert_iname":"amlexanox","canonical_smiles":"CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(O)=O","inchi_key":"SGRYPYWGNKJSDL-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2161","chembl_id":"CHEMBL1096","molregno":150549,"PubChem_ID":2161,"DrugBank_ID":"DB01025","pref_name":"AMLEXANOX","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1995,"availability_type":1,"usan_stem":"-xanox","usan_stem_definition":"antiallergic respiratory tract drugs (xanoxic acid derivatives)","indication_class":"Anti-Allergic","withdrawn_flag":0,"mechanism_of_action":"Phosphodiesterase 4 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"amlexanox","MOAclue":"Histamine receptor modulator","mergeMOA":"Histamine receptor modulator; Phosphodiesterase 4 inhibitor","t_gn_sym":"FGF1; IL3; PPID; S100A12; S100A13; S100A9","mergeTargets":"FGF1; IL3; PPID; S100A12; S100A13; S100A9","Ntar":6,"isLAD":false,"Target_pathway":"Activated point mutants of FGFR2; Adaptive Immune System; Advanced glycosylation endproduct receptor signaling; Antigen processing-Cross presentation; Antimicrobial peptides; Class I MHC mediated antigen processing & presentation; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ER-Phagosome pathway; ESR-mediated signaling; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3b ligand binding and activation; FGFR3c ligand binding and activation; FGFR4 ligand binding and activation; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; Gene expression (Transcription); Generic Transcription Pathway; IGF1R signaling cascade; IRAK4 deficiency (TLR2/4); IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metal sequestration by antimicrobial proteins; MyD88 cascade initiated on plasma membrane; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Neutrophil degranulation; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipase C-mediated cascade; FGFR4; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in interleukin signaling; Regulation of TLR by endogenous ligand; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; Signal Transduction; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX1"}
{"pert_id":"BRD-A37390343","pert_iname":"amorolfine","canonical_smiles":"CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1","inchi_key":"MQHLMHIZUIDKOO-AYHJJNSGSA-N","NameAliasMer":"amorolfine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30600766","pert_iname":"amphotericin-b","canonical_smiles":"C[C@H]1O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C2)[C@@H](O)[C@@H](N)[C@@H]1O","inchi_key":"APKFDSVGJQXUKY-UAKIWQTCSA-N","is_touchstone":0,"pubchem_cid":"73707460","NameAliasMer":"amphotericin-b","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68432770","pert_iname":"ampicillin","canonical_smiles":"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O","inchi_key":"AVKUERGKIZMTKX-NJBDSQKTSA-N","is_touchstone":1,"pubchem_cid":"2174","NameAliasMer":"ampicillin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"SLC15A1; SLC15A2; TEK","mergeTargets":"SLC15A1; SLC15A2; TEK","Ntar":3,"isLAD":true,"Target_pathway":"Cell surface interactions at the vascular wall; Hemostasis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Proton/oligopeptide cotransporters; RAF/MAP kinase cascade; SLC-mediated transmembrane transport; Signal Transduction; Tie2 Signaling; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-A16754160","pert_iname":"ampicillin","canonical_smiles":"CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O","inchi_key":"AVKUERGKIZMTKX-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2174","NameAliasMer":"ampicillin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"SLC15A1; SLC15A2; TEK","mergeTargets":"SLC15A1; SLC15A2; TEK","Ntar":3,"isLAD":true,"Target_pathway":"Cell surface interactions at the vascular wall; Hemostasis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Proton/oligopeptide cotransporters; RAF/MAP kinase cascade; SLC-mediated transmembrane transport; Signal Transduction; Tie2 Signaling; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K47827687","pert_iname":"amprenavir","canonical_smiles":"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1","inchi_key":"YMARZQAQMVYCKC-OEMFJLHTSA-N","NameAliasMer":"amprenavir","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20484910","pert_iname":"ampyrone","canonical_smiles":"Cc1c(N)c(=O)n(-c2ccccc2)n1C","inchi_key":"RLFWWDJHLFCNIJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2151","chembl_id":"CHEMBL1165011","molregno":646403,"PubChem_ID":2151,"pref_name":"AMPYRONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ampyrone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39670393","pert_iname":"amthamine","canonical_smiles":"Cc1nc(N)sc1CCN","inchi_key":"LHVRFUVVRXGZPV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"126688","chembl_id":"CHEMBL293762","molregno":88583,"PubChem_ID":126688,"pref_name":"AMTHAMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"amthamine","MOAclue":"Histamine receptor agonist","mergeMOA":"Histamine receptor agonist","t_gn_sym":"HRH2","mergeTargets":"HRH2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K36638830","pert_iname":"anabasine","canonical_smiles":"C1CC[C@@H](NC1)c2cccnc2","inchi_key":"MTXSIJUGVMTTMU-SNVBAGLBSA-N","is_touchstone":1,"pubchem_cid":"2181","chembl_id":"CHEMBL280963","molregno":27846,"PubChem_ID":2181,"pref_name":"DL-ANABASINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"anabasine","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A24284985","pert_iname":"anabasine","canonical_smiles":"C1CCC(NC1)c1cccnc1","inchi_key":"MTXSIJUGVMTTMU-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2181","chembl_id":"CHEMBL280963","molregno":27846,"PubChem_ID":2181,"pref_name":"DL-ANABASINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"anabasine","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66989831","pert_iname":"anacardic-acid","canonical_smiles":"CCCCCCCCCCCCCCCc1cccc(O)c1C(O)=O","inchi_key":"ADFWQBGTDJIESE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"167551","chembl_id":"CHEMBL33778","molregno":44946,"PubChem_ID":167551,"pref_name":"ANACARDIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"anacardic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45834949","pert_iname":"androstanol","canonical_smiles":"C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC2","inchi_key":"DJTOLSNIKJIDFF-PHFHYRSDSA-N","is_touchstone":0,"pubchem_cid":"449196","chembl_id":"CHEMBL2311171","molregno":1510582,"PubChem_ID":449196,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"androstanol","MOAclue":"CAR antagonist","mergeMOA":"CAR antagonist","t_gn_sym":"NR1I3","mergeTargets":"NR1I3","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Nuclear Receptor transcription pathway; RNA Polymerase II Transcription"}
{"pert_id":"BRD-U66370498","pert_iname":"androstanol","canonical_smiles":"restricted","inchi_key":"restricted","is_touchstone":0,"pubchem_cid":"449196","chembl_id":"CHEMBL2311171","molregno":1510582,"PubChem_ID":449196,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"androstanol","MOAclue":"CAR antagonist","mergeMOA":"CAR antagonist","t_gn_sym":"NR1I3","mergeTargets":"NR1I3","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Nuclear Receptor transcription pathway; RNA Polymerase II Transcription"}
{"pert_id":"BRD-K39168746","pert_iname":"androsterone","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@H]1CCC2=O","inchi_key":"QGXBDMJGAMFCBF-VKRZGTMMSA-N","is_touchstone":0,"pubchem_cid":"11868768","NameAliasMer":"androsterone","t_gn_sym":"AKR1C1; AKR1C3; AKR1C4; AKR1D1; HSD17B11; SULT2A1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"AKR1C1; AKR1C3; AKR1C4; AKR1D1; HSD17B11; SULT2A1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":23,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Cytosolic sulfonation of small molecules; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Disease; Diseases of metabolism; Estrogen biosynthesis; Fatty acid metabolism; Glucuronidation; Heme degradation; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; PPARA activates gene expression; Phase II - Conjugation of compounds; RA biosynthesis pathway; Regulation of lipid metabolism by PPARalpha; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Visual phototransduction"}
{"pert_id":"BRD-K12329651","pert_iname":"androsterone","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O","inchi_key":"QGXBDMJGAMFCBF-HLUDHZFRSA-N","is_touchstone":0,"pubchem_cid":"11868768","NameAliasMer":"androsterone","t_gn_sym":"AKR1C1; AKR1C3; AKR1C4; AKR1D1; HSD17B11; SULT2A1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"AKR1C1; AKR1C3; AKR1C4; AKR1D1; HSD17B11; SULT2A1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":23,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Cytosolic sulfonation of small molecules; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Disease; Diseases of metabolism; Estrogen biosynthesis; Fatty acid metabolism; Glucuronidation; Heme degradation; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; PPARA activates gene expression; Phase II - Conjugation of compounds; RA biosynthesis pathway; Regulation of lipid metabolism by PPARalpha; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Visual phototransduction"}
{"pert_id":"BRD-A53566267","pert_iname":"anecortave-acetate","canonical_smiles":"CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C","inchi_key":"YUWPMEXLKGOSBF-SQIVGGFUSA-N","NameAliasMer":"anecortave-acetate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49060658","pert_iname":"anethole","canonical_smiles":"COc1ccc(cc1)C=CC","inchi_key":"RUVINXPYWBROJD-ONEGZZNKSA-N","is_touchstone":0,"pubchem_cid":"637563","chembl_id":"CHEMBL452630","molregno":445000,"PubChem_ID":637563,"pref_name":"ANETHOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"indication_class":"Pharmaceutic Aid (flavor)","withdrawn_flag":0,"NameAliasMer":"anethole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A75305484","pert_iname":"anidulafungin","canonical_smiles":"CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(NC(=O)C(NC(=O)C2CC(O)CN2C(=O)C(NC1=O)C(C)O)C(O)C(O)c1ccc(O)cc1)C(C)O","inchi_key":"JHVAMHSQVVQIOT-UHFFFAOYSA-N","NameAliasMer":"anidulafungin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82261406","pert_iname":"anisomycin","canonical_smiles":"COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(=O)C)cc1","inchi_key":"YKJYKKNCCRKFSL-BFHYXJOUSA-N","is_touchstone":0,"pubchem_cid":"31549","chembl_id":"CHEMBL583157","molregno":585003,"PubChem_ID":31549,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"anisomycin","MOAclue":"DNA synthesis inhibitor","mergeMOA":"DNA synthesis inhibitor","t_gn_sym":"NHP2L1; RPL10L; RPL11; RPL13A; RPL15; RPL19; RPL23; RPL23A; RPL26L1; RPL3; RPL37; RPL8; RSL24D1; SNU13","mergeTargets":"NHP2L1; RPL10L; RPL11; RPL13A; RPL15; RPL19; RPL23; RPL23A; RPL26L1; RPL3; RPL37; RPL8; RSL24D1; SNU13","Ntar":14,"isLAD":true,"Target_pathway":"Axon guidance; Cap-dependent Translation Initiation; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Developmental Biology; Disease; Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; Formation of a pool of free 40S subunits; GTP hydrolysis and joining of the 60S ribosomal subunit; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; L13a-mediated translational silencing of Ceruloplasmin expression; Major pathway of rRNA processing in the nucleolus and cytosol; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of proteins; Nervous system development; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); Peptide chain elongation; Processing of Capped Intron-Containing Pre-mRNA; Regulation of expression of SLITs and ROBOs; Response of EIF2AK4 (GCN2) to amino acid deficiency; SRP-dependent cotranslational protein targeting to membrane; Selenoamino acid metabolism; Selenocysteine synthesis; Signaling by ROBO receptors; Translation; Viral mRNA Translation; mRNA Splicing; mRNA Splicing - Major Pathway; mRNA Splicing - Minor Pathway; rRNA modification in the nucleus and cytosol; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-K91370081","pert_iname":"anisomycin","canonical_smiles":"COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1","inchi_key":"YKJYKKNCCRKFSL-RDBSUJKOSA-N","is_touchstone":0,"pubchem_cid":"31549","chembl_id":"CHEMBL583157","molregno":585003,"PubChem_ID":31549,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"anisomycin","MOAclue":"DNA synthesis inhibitor","mergeMOA":"DNA synthesis inhibitor","t_gn_sym":"NHP2L1; RPL10L; RPL11; RPL13A; RPL15; RPL19; RPL23; RPL23A; RPL26L1; RPL3; RPL37; RPL8; RSL24D1; SNU13","mergeTargets":"NHP2L1; RPL10L; RPL11; RPL13A; RPL15; RPL19; RPL23; RPL23A; RPL26L1; RPL3; RPL37; RPL8; RSL24D1; SNU13","Ntar":14,"isLAD":true,"Target_pathway":"Axon guidance; Cap-dependent Translation Initiation; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Developmental Biology; Disease; Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; Formation of a pool of free 40S subunits; GTP hydrolysis and joining of the 60S ribosomal subunit; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; L13a-mediated translational silencing of Ceruloplasmin expression; Major pathway of rRNA processing in the nucleolus and cytosol; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of proteins; Nervous system development; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); Peptide chain elongation; Processing of Capped Intron-Containing Pre-mRNA; Regulation of expression of SLITs and ROBOs; Response of EIF2AK4 (GCN2) to amino acid deficiency; SRP-dependent cotranslational protein targeting to membrane; Selenoamino acid metabolism; Selenocysteine synthesis; Signaling by ROBO receptors; Translation; Viral mRNA Translation; mRNA Splicing; mRNA Splicing - Major Pathway; mRNA Splicing - Minor Pathway; rRNA modification in the nucleus and cytosol; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-A37828317","pert_iname":"anthothecol","canonical_smiles":"CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@H]3O[C@]32[C@@]4(C)C1[C@@]5(C)C=CC(=O)C(C)(C)C5C(=O)C4=O)c6ccoc6","inchi_key":"SCAGQTBCGKJURA-VNBNFIHGSA-N","is_touchstone":0,"pubchem_cid":"73707348","NameAliasMer":"anthothecol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15957397","pert_iname":"anthraquinone","canonical_smiles":"O=C1c2ccccc2C(=O)c2ccccc12","inchi_key":"RZVHIXYEVGDQDX-UHFFFAOYSA-N","NameAliasMer":"anthraquinone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56032964","pert_iname":"AP-26113","canonical_smiles":"COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)N1CCC(CC1)N(C)C","inchi_key":"OVDSPTSBIQCAIN-UHFFFAOYSA-N","NameAliasMer":"AP-26113","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10859802","pert_iname":"APD-668","canonical_smiles":"CC(C)OC(=O)N1CCC(CC1)Oc1ncnc2n(ncc12)-c1ccc(cc1F)S(C)(=O)=O","inchi_key":"XTRUQJBVQBUKSQ-UHFFFAOYSA-N","NameAliasMer":"APD-668","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85140930","pert_iname":"aphidicolin","canonical_smiles":"C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@]3(O)CO","inchi_key":"NOFOAYPPHIUXJR-APNQCZIXSA-N","NameAliasMer":"aphidicolin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12057390","pert_iname":"apigenin","canonical_smiles":"CC(=O)Oc1ccc(cc1)c2cc(=O)c3c(OC(=O)C)cc(OC(=O)C)cc3o2","inchi_key":"IVXFOQQPPONQTB-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5280443","chembl_id":"CHEMBL28","molregno":1564,"PubChem_ID":5280443,"DrugBank_ID":"DB07352","pref_name":"APIGENIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"apigenin","MOAclue":"Casein kinase inhibitor; Cell proliferation inhibitor; Cytochrome P450 inhibitor","mergeMOA":"Casein kinase inhibitor; Cell proliferation inhibitor; Cytochrome P450 inhibitor","t_gn_sym":"AKR1B1; AR; CDK6; CFTR; CYP19A1; CYP1A2; CYP1B1; HSD17B1; MAOA; ODC1; TNKS2","mergeTargets":"AKR1B1; AR; CDK6; CFTR; CYP19A1; CYP1A2; CYP1B1; HSD17B1; MAOA; ODC1; TNKS2","Ntar":11,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Aflatoxin activation and detoxification; Aggrephagy; Amine Oxidase reactions; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Autophagy; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Clathrin-mediated endocytosis; Cyclin D associated events in G1; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective CFTR causes cystic fibrosis; Defective CYP19A1 causes AEXS; Defective CYP1B1 causes Glaucoma; Defective MAOA causes BRUNS; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of AXIN; Deubiquitination; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of metabolism; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Endogenous sterols; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Estrogen biosynthesis; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Fatty acid metabolism; Fructose biosynthesis; Fructose metabolism; G1 Phase; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Late endosomal microautophagy; Macroautophagy; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of polyamines; Metabolism of proteins; Metabolism of serotonin; Metabolism of steroid hormones; Metabolism of steroids; Methylation; Mitotic G1 phase and G1/S transition; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Nuclear Receptor transcription pathway; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; PIP3 activates AKT signaling; PTEN Regulation; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; Pregnenolone biosynthesis; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases activate PKNs; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of PTEN stability and activity; Regulation of RUNX1 Expression and Activity; Regulation of ornithine decarboxylase (ODC); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Selective autophagy; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by Interleukins; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by WNT; Signaling by WNT in cancer; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TCF dependent signaling in response to WNT; The canonical retinoid cycle in rods (twilight vision); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transmission across Chemical Synapses; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport; Visual phototransduction; XAV939 stabilizes AXIN; Xenobiotics"}
{"pert_id":"BRD-K01493881","pert_iname":"apigenin","canonical_smiles":"Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1","inchi_key":"KZNIFHPLKGYRTM-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5280443","chembl_id":"CHEMBL28","molregno":1564,"PubChem_ID":5280443,"DrugBank_ID":"DB07352","pref_name":"APIGENIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"apigenin","MOAclue":"Casein kinase inhibitor; Cell proliferation inhibitor; Cytochrome P450 inhibitor","mergeMOA":"Casein kinase inhibitor; Cell proliferation inhibitor; Cytochrome P450 inhibitor","t_gn_sym":"AKR1B1; AR; CDK6; CFTR; CYP19A1; CYP1A2; CYP1B1; HSD17B1; MAOA; ODC1; TNKS2","mergeTargets":"AKR1B1; AR; CDK6; CFTR; CYP19A1; CYP1A2; CYP1B1; HSD17B1; MAOA; ODC1; TNKS2","Ntar":11,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Aflatoxin activation and detoxification; Aggrephagy; Amine Oxidase reactions; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Autophagy; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Clathrin-mediated endocytosis; Cyclin D associated events in G1; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective CFTR causes cystic fibrosis; Defective CYP19A1 causes AEXS; Defective CYP1B1 causes Glaucoma; Defective MAOA causes BRUNS; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of AXIN; Deubiquitination; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of metabolism; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Endogenous sterols; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Estrogen biosynthesis; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Fatty acid metabolism; Fructose biosynthesis; Fructose metabolism; G1 Phase; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Late endosomal microautophagy; Macroautophagy; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of polyamines; Metabolism of proteins; Metabolism of serotonin; Metabolism of steroid hormones; Metabolism of steroids; Methylation; Mitotic G1 phase and G1/S transition; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Nuclear Receptor transcription pathway; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; PIP3 activates AKT signaling; PTEN Regulation; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; Pregnenolone biosynthesis; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases activate PKNs; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of PTEN stability and activity; Regulation of RUNX1 Expression and Activity; Regulation of ornithine decarboxylase (ODC); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Selective autophagy; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by Interleukins; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by WNT; Signaling by WNT in cancer; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TCF dependent signaling in response to WNT; The canonical retinoid cycle in rods (twilight vision); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transmission across Chemical Synapses; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport; Visual phototransduction; XAV939 stabilizes AXIN; Xenobiotics"}
{"pert_id":"BRD-K85563610","pert_iname":"APO-866","canonical_smiles":"O=C(CCc1cccnc1)NCCCCC1CCN(CC1)C(=O)c1ccccc1","inchi_key":"UKQGSFUTDYQJST-UHFFFAOYSA-N","NameAliasMer":"APO-866","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A61486721","pert_iname":"apramycin","canonical_smiles":"CN[C@H]1[C@@H](O)C2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2OC1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O","inchi_key":"XZNUGFQTQHRASN-KPEIQDFRSA-N","is_touchstone":0,"pubchem_cid":"23958199","NameAliasMer":"apramycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39580048","pert_iname":"ARG-A1-2","canonical_smiles":"[O-][N+](=O)c1c(Cl)c2ccccc2[nH]c1=O","inchi_key":"MCYSTJLGTLBBTI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2785467","NameAliasMer":"ARG-A1-2","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91349888","pert_iname":"ARG-A1-22","canonical_smiles":"[O-][N+](=O)c1c(Cl)c2ccccc2n(Cc2ccccc2)c1=O","inchi_key":"LPQZIJMSKXXKMU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"800654","chembl_id":"CHEMBL3115921","molregno":1618905,"PubChem_ID":800654,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ARG-A1-22","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K50289629","pert_iname":"ARG-CSC-22","canonical_smiles":"Clc1ccc(/C=C/C(=O)NC2=NCCS2)cc1Cl","inchi_key":"ICJZSDARRFSAJS-DUXPYHPUSA-N","is_touchstone":0,"pubchem_cid":"896331","chembl_id":"CHEMBL1384214","molregno":808098,"PubChem_ID":896331,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ARG-CSC-22","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60772276","pert_iname":"ARG-CSC-26","canonical_smiles":"O=C(NC1=NCCS1)C=Cc1ccc(cc1)-c1ccccc1","inchi_key":"DXSRNEOKADYVEY-DHZHZOJOSA-N","is_touchstone":0,"pubchem_cid":"49843106","chembl_id":"CHEMBL2391905","molregno":1565481,"PubChem_ID":49843106,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ARG-CSC-26","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71554540","pert_iname":"ARG-CSC-81","canonical_smiles":"Cc1ccc(/C=C/C(=O)NC2=NCCS2)cc1","inchi_key":"UHKBQVSZRYZCSE-VOTSOKGWSA-N","is_touchstone":0,"pubchem_cid":"897475","chembl_id":"CHEMBL1457941","molregno":881825,"PubChem_ID":897475,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ARG-CSC-81","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69181860","pert_iname":"ARG-CSC-91","canonical_smiles":"CCc1ccc(cc1)C=CC(=O)NC1=NCCS1","inchi_key":"MTLJBAFNMHPGBV-BQYQJAHWSA-N","is_touchstone":0,"pubchem_cid":"50910523","chembl_id":"CHEMBL2391903","molregno":1565479,"PubChem_ID":50910523,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ARG-CSC-91","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16234721","pert_iname":"ARG-CSC2-23","canonical_smiles":"Cc1csc(NC(=O)c2ccc(COc3ccc(Cl)c(Cl)c3)o2)n1","inchi_key":"GLFBLSUENFRANO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"51003702","NameAliasMer":"ARG-CSC2-23","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31780183","pert_iname":"ARG-CSC2-40","canonical_smiles":"Cc1csc(NC(=O)c2ccc(COc3ccccc3F)o2)n1","inchi_key":"RGUDQFXDXGWERA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"50904129","NameAliasMer":"ARG-CSC2-40","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A02809788","pert_iname":"ARG-TC-41","canonical_smiles":"COc1ccc(cc1OC)C(=O)C2CCCN(CCc3ccccc3)C2","inchi_key":"OSQKAQCOFUNQAK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44629410","chembl_id":"CHEMBL1794269","molregno":1157900,"PubChem_ID":44629410,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ARG-TC-41","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17110974","pert_iname":"aristolochic-acid","canonical_smiles":"COc1cccc2c1cc([N+](=O)[O-])c3c(cc4OCOc4c23)C(=O)O","inchi_key":"BBFQZRXNYIEMAW-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2236","chembl_id":"CHEMBL93353","molregno":150437,"PubChem_ID":2236,"pref_name":"ARISTOLOCHIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"aristolochic-acid","MOAclue":"Phospholipase inhibitor","mergeMOA":"Phospholipase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87278688","pert_iname":"armodafinil","canonical_smiles":"NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1","inchi_key":"YFGHCGITMMYXAQ-LJQANCHMSA-N","NameAliasMer":"armodafinil","t_gn_sym":"SLC6A3","mergeTargets":"SLC6A3","Ntar":1,"isLAD":false,"Target_pathway":"Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K39621635","pert_iname":"artemether","canonical_smiles":"CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3","inchi_key":"SXYIRMFQILZOAM-HVNFFKDJSA-N","is_touchstone":1,"pubchem_cid":"68911","chembl_id":"CHEMBL566534","molregno":573926,"PubChem_ID":68911,"DrugBank_ID":"DB06697","pref_name":"ARTEMETHER","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2009,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":2008,"availability_type":1,"usan_stem":"arte-","usan_stem_definition":"antimalarials (artemisin dervatives)","withdrawn_flag":0,"mechanism_of_action":"Ferriprotoporphyrin IX inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"prevents crystallisation","NameAliasMer":"artemether","MOAclue":"Antimalarial","mergeMOA":"Antimalarial; Ferriprotoporphyrin IX inhibitor","t_gn_sym":"ATP1A1; CYP2B6; CYP3A5","mergeTargets":"ATP1A1; CYP2B6; CYP3A5","Ntar":3,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; CYP2E1 reactions; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Disease; Fatty acids; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Metabolism; Muscle contraction; Phase I - Functionalization of compounds; Potential therapeutics for SARS; SARS-CoV Infections; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K79759031","pert_iname":"artesunate","canonical_smiles":"C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4","inchi_key":"FIHJKUPKCHIPAT-NKHDUEHSSA-N","is_touchstone":1,"pubchem_cid":"73707396","NameAliasMer":"artesunate","MOAclue":"DNA synthesis inhibitor","mergeMOA":"DNA synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17944737","pert_iname":"artesunate","canonical_smiles":"C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(O)=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4","inchi_key":"FIHJKUPKCHIPAT-AXFKQHSWSA-N","is_touchstone":1,"pubchem_cid":"73707396","NameAliasMer":"artesunate","MOAclue":"DNA synthesis inhibitor","mergeMOA":"DNA synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A47829399","pert_iname":"artesunate","canonical_smiles":"C[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)CCC(O)=O)OC3O[C@]4(C)CC[C@@H]1[C@@]23OO4","inchi_key":"FIHJKUPKCHIPAT-AURIRKAZSA-N","is_touchstone":1,"pubchem_cid":"73707396","NameAliasMer":"artesunate","MOAclue":"DNA synthesis inhibitor","mergeMOA":"DNA synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A70514680","pert_iname":"articaine","canonical_smiles":"CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC","inchi_key":"QTGIAADRBBLJGA-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"32170","chembl_id":"CHEMBL1093","molregno":150423,"PubChem_ID":32170,"DrugBank_ID":"DB09009","pref_name":"ARTICAINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2000,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1998,"availability_type":1,"usan_stem":"-caine","usan_stem_definition":"local anesthetics","withdrawn_flag":0,"NameAliasMer":"articaine","MOAclue":"Local anesthetic","mergeMOA":"Local anesthetic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27938825","pert_iname":"ASA-404","canonical_smiles":"Cc1ccc2c(oc3c(CC(O)=O)cccc3c2=O)c1C","inchi_key":"XGOYIMQSIKSOBS-UHFFFAOYSA-N","NameAliasMer":"ASA-404","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35079116","pert_iname":"asiatic-acid","canonical_smiles":"C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O","inchi_key":"JXSVIVRDWWRQRT-UYDOISQJSA-N","is_touchstone":1,"pubchem_cid":"119034","chembl_id":"CHEMBL404313","molregno":433672,"PubChem_ID":119034,"DrugBank_ID":"DB14054","pref_name":"ASIATIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"asiatic-acid","MOAclue":"Apoptosis stimulant","mergeMOA":"Apoptosis stimulant","t_gn_sym":"PYGM","mergeTargets":"PYGM","Ntar":1,"isLAD":false,"Target_pathway":"Glycogen breakdown (glycogenolysis); Glycogen metabolism; Metabolism; Metabolism of carbohydrates"}
{"pert_id":"BRD-A72758037","pert_iname":"asiatic-acid","canonical_smiles":"C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O","inchi_key":"JXSVIVRDWWRQRT-BJZQJJFASA-N","is_touchstone":1,"pubchem_cid":"119034","chembl_id":"CHEMBL404313","molregno":433672,"PubChem_ID":119034,"DrugBank_ID":"DB14054","pref_name":"ASIATIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"asiatic-acid","MOAclue":"Apoptosis stimulant","mergeMOA":"Apoptosis stimulant","t_gn_sym":"PYGM","mergeTargets":"PYGM","Ntar":1,"isLAD":false,"Target_pathway":"Glycogen breakdown (glycogenolysis); Glycogen metabolism; Metabolism; Metabolism of carbohydrates"}
{"pert_id":"BRD-A66199457","pert_iname":"asiaticoside","canonical_smiles":"C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@H]1C)C(=O)O[C@@H]6O[C@H](COC7O[C@H](CO)[C@@H](OC8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O","inchi_key":"WYQVAPGDARQUBT-PHRCFOMISA-N","is_touchstone":1,"pubchem_cid":"108062","NameAliasMer":"asiaticoside","MOAclue":"Antineoplastic","mergeMOA":"Antineoplastic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44241590","pert_iname":"ASN-05257430","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3","inchi_key":"HMGDKYUJSFVHIY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"650361","chembl_id":"CHEMBL1088762","molregno":619468,"PubChem_ID":650361,"DrugBank_ID":"DB07697","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ASN-05257430","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06542892","pert_iname":"ASP-3026","canonical_smiles":"COc1cc(ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1","inchi_key":"MGGBYMDAPCCKCT-UHFFFAOYSA-N","NameAliasMer":"ASP-3026","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58435339","pert_iname":"AT-13387","canonical_smiles":"CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O","inchi_key":"IFRGXKKQHBVPCQ-UHFFFAOYSA-N","NameAliasMer":"AT-13387","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A25337146","pert_iname":"AT-SUMO-1","canonical_smiles":"Brc1ccc(cc1)C(=O)C(CN2CCOCC2)c3ccccc3","inchi_key":"GBENPFHLRCFAOS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24747642","NameAliasMer":"AT-SUMO-1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90370028","pert_iname":"AT1-SHH-09","canonical_smiles":"CC(=O)N[C@@H]1CC=CCCC(=O)N[C@@H](COC1=O)c1ccccc1","inchi_key":"AINZSMIJPNBGRE-DBLORFJXSA-N","is_touchstone":0,"pubchem_cid":"70680404","chembl_id":"CHEMBL2152368","molregno":1423045,"PubChem_ID":70680404,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AT1-SHH-09","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58044374","pert_iname":"AT1-SHH-29","canonical_smiles":"CN1C[C@H](NC(=O)CCC=CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C1=O)c1ccccc1","inchi_key":"UKYKBTOPFTVQNT-IZRJIQLISA-N","is_touchstone":0,"pubchem_cid":"70680411","NameAliasMer":"AT1-SHH-29","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09757388","pert_iname":"atazanavir","canonical_smiles":"COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C","inchi_key":"AXRYRYVKAWYZBR-GASGPIRDSA-N","NameAliasMer":"atazanavir","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39252998","pert_iname":"atipamezole","canonical_smiles":"CCC1(Cc2ccccc2C1)c1cnc[nH]1","inchi_key":"HSWPZIDYAHLZDD-UHFFFAOYSA-N","NameAliasMer":"atipamezole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A19795905","pert_iname":"atovaquone","canonical_smiles":"Clc1ccc(cc1)[C@H]1CC[C@@H](CC1)C1C(=O)C(=O)c2ccccc2C1=O","inchi_key":"UYFLKEIEOREOFC-KWRXGGKWSA-N","is_touchstone":0,"pubchem_cid":"44483269","NameAliasMer":"atovaquone","MOAclue":"Mitochondrial electron transport inhibitor","mergeMOA":"Mitochondrial electron transport inhibitor","t_gn_sym":"DHODH","mergeTargets":"DHODH","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of nucleotides; Nucleobase biosynthesis; Pyrimidine biosynthesis"}
{"pert_id":"BRD-A38161572","pert_iname":"atovaquone","canonical_smiles":"Clc1ccc(cc1)[C@H]1CCC(CC1)C1C(=O)C(=O)c2ccccc2C1=O","inchi_key":"UYFLKEIEOREOFC-AOFTZQGBSA-N","is_touchstone":0,"pubchem_cid":"44483269","NameAliasMer":"atovaquone","MOAclue":"Mitochondrial electron transport inhibitor","mergeMOA":"Mitochondrial electron transport inhibitor","t_gn_sym":"DHODH","mergeTargets":"DHODH","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of nucleotides; Nucleobase biosynthesis; Pyrimidine biosynthesis"}
{"pert_id":"BRD-A84493640","pert_iname":"atovaquone","canonical_smiles":"Clc1ccc(cc1)C2CCC(CC2)C3C(=O)C(=O)c4ccccc4C3=O","inchi_key":"UYFLKEIEOREOFC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44483269","NameAliasMer":"atovaquone","MOAclue":"Mitochondrial electron transport inhibitor","mergeMOA":"Mitochondrial electron transport inhibitor","t_gn_sym":"DHODH","mergeTargets":"DHODH","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of nucleotides; Nucleobase biosynthesis; Pyrimidine biosynthesis"}
{"pert_id":"BRD-K59946044","pert_iname":"atractyloside","canonical_smiles":"CC(C)CC(=O)O[C@H]1[C@@H](O[C@@H]2C[C@H]([C@@H]3CC[C@@]45C[C@H](CC[C@@H]4[C@]3(C)C2)C(=C)[C@@H]5O)C(O)=O)O[C@H](CO)[C@@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O","inchi_key":"FYQXODZRNSCOTR-DXRKHINRSA-N","is_touchstone":0,"pubchem_cid":"73707514","NameAliasMer":"atractyloside","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A75935363","pert_iname":"atracurium","canonical_smiles":"COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC","inchi_key":"YXSLJKQTIDHPOT-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"23641207","NameAliasMer":"atracurium","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRNA2","mergeTargets":"CHRNA2","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K45995181","pert_iname":"auranofin","canonical_smiles":"CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O","inchi_key":"AUJRCFUBUPVWSZ-XTZHGVARSA-M","is_touchstone":1,"pubchem_cid":"0","NameAliasMer":"auranofin","MOAclue":"NFkB pathway inhibitor","mergeMOA":"NFkB pathway inhibitor","t_gn_sym":"IKBKB; PRDX5; TRPA1; TXNRD1; TXNRD2","mergeTargets":"IKBKB; PRDX5; TRPA1; TXNRD1; TXNRD2","Ntar":5,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Detoxification of Reactive Oxygen Species; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Innate Immune System; Interconversion of nucleotide di- and triphosphates; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Ion channel transport; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; Metabolism; Metabolism of amino acids and derivatives; Metabolism of ingested H2SeO4 and H2SeO3 into H2Se; Metabolism of ingested MeSeO2H into MeSeH; Metabolism of lipids; Metabolism of nucleotides; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PPARA activates gene expression; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulation of TNFR1 signaling; Regulation of lipid metabolism by PPARalpha; Selenoamino acid metabolism; Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); Stimuli-sensing channels; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TP53 Regulates Metabolic Genes; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; TRP channels; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transport of small molecules; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A79465854","pert_iname":"auranofin","canonical_smiles":"CCP(CC)(CC)=[Au]SC1CC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O","inchi_key":"AUWWGVLGGQVJPJ-UHFFFAOYSA-M","is_touchstone":1,"pubchem_cid":"0","NameAliasMer":"auranofin","MOAclue":"NFkB pathway inhibitor","mergeMOA":"NFkB pathway inhibitor","t_gn_sym":"IKBKB; PRDX5; TRPA1; TXNRD1; TXNRD2","mergeTargets":"IKBKB; PRDX5; TRPA1; TXNRD1; TXNRD2","Ntar":5,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Detoxification of Reactive Oxygen Species; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Innate Immune System; Interconversion of nucleotide di- and triphosphates; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Ion channel transport; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; Metabolism; Metabolism of amino acids and derivatives; Metabolism of ingested H2SeO4 and H2SeO3 into H2Se; Metabolism of ingested MeSeO2H into MeSeH; Metabolism of lipids; Metabolism of nucleotides; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PPARA activates gene expression; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulation of TNFR1 signaling; Regulation of lipid metabolism by PPARalpha; Selenoamino acid metabolism; Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); Stimuli-sensing channels; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TP53 Regulates Metabolic Genes; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; TRP channels; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transport of small molecules; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K78838262","pert_iname":"austricine","canonical_smiles":"C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]3C(=CC(=O)C3=C(C)C[C@@H]2O)C","inchi_key":"YMUOZXZDDBRJEP-KZNQNSDTSA-N","is_touchstone":0,"pubchem_cid":"6419904","NameAliasMer":"austricine","MOAclue":"Hypolipidemic","mergeMOA":"Hypolipidemic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64236792","pert_iname":"austricine","canonical_smiles":"C[C@H]1[C@H]2[C@H](OC1=O)[C@H]3C(=CC(=O)C3=C(C)C[C@@H]2O)C","inchi_key":"YMUOZXZDDBRJEP-XRVKQKCJSA-N","is_touchstone":0,"pubchem_cid":"6419904","NameAliasMer":"austricine","MOAclue":"Hypolipidemic","mergeMOA":"Hypolipidemic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83720053","pert_iname":"avagacestat","canonical_smiles":"NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(cc1F)-c1ncon1)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"XEAOPVUAMONVLA-QGZVFWFLSA-N","NameAliasMer":"avagacestat","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67901620","pert_iname":"avasimibe","canonical_smiles":"CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(cccc2C(C)C)C(C)C)c(c1)C(C)C","inchi_key":"PTQXTEKSNBVPQJ-UHFFFAOYSA-N","NameAliasMer":"avasimibe","t_gn_sym":"CES1","mergeTargets":"CES1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-A23689620","pert_iname":"avermectin","canonical_smiles":"CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](CC=C(C)C(O[C@H]4C[C@H](OC)C(O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)C=CC=C4CO[C@H]5[C@H](O)C(C)=C[C@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C","inchi_key":"RRZXIRBKKLTSOM-WXRCDTAHSA-N","is_touchstone":0,"pubchem_cid":"73707505","NameAliasMer":"avermectin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A15100685","pert_iname":"avicin-d","canonical_smiles":"CC1O[C@@H](OCC2O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4OC(CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC(C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H]5O)[C@@H](O[C@@H]5OC(CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)OC(=O)C(CO)=CCC[C@](C)(O[C@@H]4OC(C)[C@@H](OC(=O)C(CO)=CCCC(C)(O)C=C)[C@@H](O)[C@@H]4O)C=C)C3(C)C)[C@@H](NC(C)=O)[C@H](O)[C@@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O","inchi_key":"HKEDBKXRDHFCFB-OIUXLAMQSA-N","is_touchstone":0,"pubchem_cid":"73707595","NameAliasMer":"avicin-d","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A33746814","pert_iname":"avicin-g","canonical_smiles":"CC1O[C@@H](OCC2O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4OC(CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC(C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H]5O)[C@@H](O[C@@H]5OC(CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)OC(=O)C(CO)=CCC[C@](C)(O[C@@H]4OC(C)[C@@H](OC(=O)C(C)=CCCC(C)(O)C=C)[C@@H](O)[C@@H]4O)C=C)C3(C)C)[C@@H](NC(C)=O)[C@H](O)[C@@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O","inchi_key":"AAGNHEFESXZZGI-IPSIQHQQSA-N","is_touchstone":0,"pubchem_cid":"73707604","NameAliasMer":"avicin-g","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03642198","pert_iname":"AY-9944","canonical_smiles":"Clc1ccccc1CNCC2CCC(CNCc3ccccc3Cl)CC2","inchi_key":"RZRPZWGIOOZIBE-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"9704","NameAliasMer":"AY-9944","MOAclue":"Hedgehog pathway modulator","mergeMOA":"Hedgehog pathway modulator","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42436189","pert_iname":"AZ-20","canonical_smiles":"C[C@@H]1COCCN1c1cc(nc(n1)-c1cccc2[nH]ccc12)C1(CC1)S(C)(=O)=O","inchi_key":"SCGCBAAYLFTIJU-CQSZACIVSA-N","NameAliasMer":"AZ-20","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59146805","pert_iname":"AZ-3146","canonical_smiles":"COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2n(C)c(=O)n(C3CCCC3)c2n1","inchi_key":"YUKWVHPTFRQHMF-UHFFFAOYSA-N","NameAliasMer":"AZ-3146","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64888243","pert_iname":"AZ-960","canonical_smiles":"C[C@H](Nc1nc(Nc2cc(C)[nH]n2)c(F)cc1C#N)c1ccc(F)cc1","inchi_key":"SUNXHXDJOIXABJ-NSHDSACASA-N","NameAliasMer":"AZ-960","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97061094","pert_iname":"azacyclonol","canonical_smiles":"OC(C1CCNCC1)(c1ccccc1)c1ccccc1","inchi_key":"ZMISODWVFHHWNR-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"15723","chembl_id":"CHEMBL127508","molregno":210024,"PubChem_ID":15723,"pref_name":"AZACYCLONOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"azacyclonol","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH1","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K45861246","pert_iname":"azaperone","canonical_smiles":"Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1","inchi_key":"XTKDAFGWCDAMPY-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"15443","chembl_id":"CHEMBL340211","molregno":210490,"PubChem_ID":15443,"DrugBank_ID":"DB11376","pref_name":"AZAPERONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1967,"usan_stem":"-perone","usan_stem_definition":"antianxiety agents/neuroleptics (4-fluoro-4-piperidinobutyrophenone derivatives)","indication_class":"Antipsychotic","withdrawn_flag":0,"NameAliasMer":"azaperone","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD3","mergeTargets":"DRD3","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K56745457","pert_iname":"azauridine","canonical_smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ncc(=O)[nH]c2=O","inchi_key":"WYXSYVWAUAUWLD-SHUUEZRQSA-N","is_touchstone":1,"pubchem_cid":"5901","chembl_id":"CHEMBL564201","molregno":418921,"PubChem_ID":5901,"pref_name":"6-AZAURIDINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"azauridine","MOAclue":"Antiviral","mergeMOA":"Antiviral","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21908111","pert_iname":"AZD-1208","canonical_smiles":"N[C@@H]1CCCN(C1)c1c(cccc1-c1ccccc1)C=C1/SC(=O)NC1=O","inchi_key":"MCUJKPPARUPFJM-UWCCDQBKSA-N","NameAliasMer":"AZD-1208","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77060810","pert_iname":"AZD-1283","canonical_smiles":"CCOC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccccc1","inchi_key":"NEMHKCNXXRQYRF-UHFFFAOYSA-N","NameAliasMer":"AZD-1283","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83186168","pert_iname":"AZD-1981","canonical_smiles":"CC(=O)Nc1cccc2n(CC(O)=O)c(C)c(Sc3ccc(Cl)cc3)c12","inchi_key":"JWYIGNODXSRKGP-UHFFFAOYSA-N","NameAliasMer":"AZD-1981","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99113996","pert_iname":"AZD-2014","canonical_smiles":"CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C","inchi_key":"JUSFANSTBFGBAF-IRXDYDNUSA-N","NameAliasMer":"AZD-2014","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85014146","pert_iname":"AZD-2461","canonical_smiles":"COC1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F","inchi_key":"HYNBNUYQTQIHJK-UHFFFAOYSA-N","NameAliasMer":"AZD-2461","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24593301","pert_iname":"AZD-3463","canonical_smiles":"COc1cc(ccc1Nc1ncc(Cl)c(n1)-c1c[nH]c2ccccc12)N1CCC(N)CC1","inchi_key":"GCYIGMXOIWJGBU-UHFFFAOYSA-N","NameAliasMer":"AZD-3463","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84996356","pert_iname":"AZD-3514","canonical_smiles":"CC(=O)N1CCN(CCOc2ccc(cc2)C2CCN(CC2)C2=Nn3c(CC2)nnc3C(F)(F)F)CC1","inchi_key":"JMEYDSHPKCSIJC-UHFFFAOYSA-N","NameAliasMer":"AZD-3514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28392481","pert_iname":"AZD-4547","canonical_smiles":"COc1cc(CCc2cc(NC(=O)c3ccc(cc3)N3C[C@H](C)N[C@H](C)C3)n[nH]2)cc(OC)c1","inchi_key":"VRQMAABPASPXMW-HDICACEKSA-N","NameAliasMer":"AZD-4547","t_gn_sym":"FGFR2","mergeTargets":"FGFR2","Ntar":1,"isLAD":false,"Target_pathway":"Activated point mutants of FGFR2; Constitutive Signaling by Aberrant PI3K in Cancer; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling of activated FGFR2; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FRS-mediated FGFR2 signaling; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Insulin receptor signalling cascade; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of FGFR2 signaling; Negative regulation of the PI3K/AKT network; PI-3K cascade:FGFR2; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipase C-mediated cascade; FGFR2; RAF/MAP kinase cascade; SHC-mediated cascade:FGFR2; Signal Transduction; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)"}
{"pert_id":"BRD-K34801930","pert_iname":"AZD-5069","canonical_smiles":"C[C@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO","inchi_key":"QVKPEMXUBULFBM-FZMZJTMJSA-N","NameAliasMer":"AZD-5069","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99023089","pert_iname":"AZD-5363","canonical_smiles":"NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)N[C@@H](CCO)c1ccc(Cl)cc1","inchi_key":"JDUBGYFRJFOXQC-KRWDZBQOSA-N","NameAliasMer":"AZD-5363","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72414522","pert_iname":"AZD-5438","canonical_smiles":"CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)S(C)(=O)=O)n1","inchi_key":"WJRRGYBTGDJBFX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"16747683","chembl_id":"CHEMBL488436","molregno":452952,"PubChem_ID":16747683,"pref_name":"AZD-5438","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Cyclin-dependent kinase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Potent oral inhibitor of cyclin-dependent kinases 1, 2, and 9  (CDK1 CDK2 and CDK9)","NameAliasMer":"AZD-5438","mergeMOA":"Cyclin-dependent kinase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A94033181","pert_iname":"AZD-6765","canonical_smiles":"NC(Cc1ccccn1)c1ccccc1","inchi_key":"FWUQWDCOOWEXRY-UHFFFAOYSA-N","NameAliasMer":"AZD-6765","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52836380","pert_iname":"AZD-7545","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1","inchi_key":"DTDZLJHKVNTQGZ-GOSISDBHSA-N","NameAliasMer":"AZD-7545","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A87435144","pert_iname":"AZD-7545","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1","inchi_key":"DTDZLJHKVNTQGZ-UHFFFAOYSA-N","NameAliasMer":"AZD-7545","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31495718","pert_iname":"AZD-7687","canonical_smiles":"Cc1nc(C)c(nc1C(N)=O)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1","inchi_key":"YXFNPRHZMOGREC-SHTZXODSSA-N","NameAliasMer":"AZD-7687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37687095","pert_iname":"AZD-8330","canonical_smiles":"Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O","inchi_key":"RWEVIPRMPFNTLO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"16666708","chembl_id":"CHEMBL3182621","molregno":1671912,"PubChem_ID":16666708,"DrugBank_ID":"DB06061","pref_name":"AZD-8330","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Dual specificity mitogen-activated protein kinase kinase 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"AZD-8330","mergeMOA":"Dual specificity mitogen-activated protein kinase kinase 1 inhibitor","t_gn_sym":"MAP3K1","mergeTargets":"MAP3K1","Ntar":1,"isLAD":false,"Target_pathway":"DDX58/IFIH1-mediated induction of interferon-alpha/beta; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Immune System; Innate Immune System; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-K98572433","pert_iname":"AZD-8931","canonical_smiles":"CNC(=O)CN1CCC(CC1)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC","inchi_key":"DFJSJLGUIXFDJP-UHFFFAOYSA-N","NameAliasMer":"AZD-8931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31476763","pert_iname":"AZD-9668","canonical_smiles":"Cc1c(cc(C(=O)NCc2ccc(cn2)S(C)(=O)=O)c(=O)n1-c1cccc(c1)C(F)(F)F)-c1ccnn1C","inchi_key":"QNQZWEGMKJBHEM-UHFFFAOYSA-N","NameAliasMer":"AZD-9668","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73794685","pert_iname":"azithromycin","canonical_smiles":"CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O","inchi_key":"MQTOSJVFKKJCRP-MTXCBGCVSA-N","is_touchstone":1,"pubchem_cid":"447043","chembl_id":"CHEMBL529","molregno":12428,"PubChem_ID":447043,"DrugBank_ID":"DB00207","pref_name":"AZITHROMYCIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1991,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"-mycin","usan_stem_definition":"antibiotics (Streptomyces strains)","indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Bacterial 70S ribosome inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"azithromycin","MOAclue":"Bacterial 50S ribosomal subunit inhibitor","mergeMOA":"Bacterial 50S ribosomal subunit inhibitor; Bacterial 70S ribosome inhibitor","t_gn_sym":"MLNR; PADI4","mergeTargets":"MLNR; PADI4","Ntar":2,"isLAD":false,"Target_pathway":"Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K74501079","pert_iname":"azithromycin","canonical_smiles":"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O","inchi_key":"MQTOSJVFKKJCRP-BICOPXKESA-N","is_touchstone":1,"pubchem_cid":"447043","chembl_id":"CHEMBL529","molregno":12428,"PubChem_ID":447043,"DrugBank_ID":"DB00207","pref_name":"AZITHROMYCIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1991,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"-mycin","usan_stem_definition":"antibiotics (Streptomyces strains)","indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Bacterial 70S ribosome inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"azithromycin","MOAclue":"Bacterial 50S ribosomal subunit inhibitor","mergeMOA":"Bacterial 50S ribosomal subunit inhibitor; Bacterial 70S ribosome inhibitor","t_gn_sym":"MLNR; PADI4","mergeTargets":"MLNR; PADI4","Ntar":2,"isLAD":false,"Target_pathway":"Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K73437736","pert_iname":"azlocillin","canonical_smiles":"CC1(C)S[C@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(O)=O","inchi_key":"JTWOMNBEOCYFNV-FOCJUVANSA-N","is_touchstone":0,"pubchem_cid":"6560164","NameAliasMer":"azlocillin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62607865","pert_iname":"aztreonam","canonical_smiles":"C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)c2csc(N)n2)C(=O)N1S(O)(=O)=O","inchi_key":"WZPBZJONDBGPKJ-VEHQQRBSSA-N","is_touchstone":0,"pubchem_cid":"54117","NameAliasMer":"aztreonam","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12437696","pert_iname":"aztreonam","canonical_smiles":"C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O","inchi_key":"WZPBZJONDBGPKJ-FSPLSTOPSA-N","is_touchstone":0,"pubchem_cid":"54117","NameAliasMer":"aztreonam","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A33070992","pert_iname":"bacampicilline","canonical_smiles":"CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c1ccccc1)C2=O","inchi_key":"PFOLLRNADZZWEX-NTCDUUMSSA-N","is_touchstone":0,"pubchem_cid":"73707475","NameAliasMer":"bacampicilline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40742111","pert_iname":"baeomycesic-acid","canonical_smiles":"COc1cc(C)c(C(=O)Oc2cc(C)c(O)c(C(=O)O)c2C)c(O)c1C=O","inchi_key":"IGTAVCGEZLIHKG-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5321461","chembl_id":"CHEMBL2227773","molregno":1461915,"PubChem_ID":5321461,"pref_name":"BAEOMYCESIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"baeomycesic-acid","MOAclue":"Lipoxygenase inhibitor","mergeMOA":"Lipoxygenase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A56798952","pert_iname":"bafilomycin","canonical_smiles":"CO[C@H]1C=C/C=C(C)/C[C@H](C)[C@H](O)[C@H](C)C=C(C)C=C(OC)C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C","inchi_key":"XDHNQDDQEHDUTM-MKFMMVOISA-N","is_touchstone":0,"pubchem_cid":"53321987","NameAliasMer":"bafilomycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98733875","pert_iname":"baicalin","canonical_smiles":"O[C@H]1[C@@H](Oc2cc3oc(cc(=O)c3c(O)c2O)-c2ccccc2)O[C@H]([C@@H](O)[C@@H]1O)C(O)=O","inchi_key":"IKIIZLYTISPENI-RFBJODPTSA-N","NameAliasMer":"baicalin","t_gn_sym":"NT5E","mergeTargets":"NT5E","Ntar":1,"isLAD":false,"Target_pathway":"Cell recruitment (pro-inflammatory response); Disease; Infectious disease; Leishmania infection; Metabolism; Metabolism of nucleotides; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinate metabolism; Nucleobase catabolism; Purine catabolism; Purinergic signaling in leishmaniasis infection; Pyrimidine catabolism"}
{"pert_id":"BRD-K47976015","pert_iname":"balapiravir","canonical_smiles":"CC(C)C(=O)OC[C@]1(O[C@H]([C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)n1ccc(N)nc1=O)N=[N+]=[N-]","inchi_key":"VKXWOLCNTHXCLF-DXEZIKHYSA-N","NameAliasMer":"balapiravir","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17119186","pert_iname":"BAS-00535043","canonical_smiles":"O=C(Oc1cccc(C=NNc2nc(Nc3ccccc3)nc(n2)N2CCOCC2)c1)c1ccco1","inchi_key":"GJSQVQUKCXYAMW-YZSQISJMSA-N","is_touchstone":0,"pubchem_cid":"9592990","chembl_id":"CHEMBL1896972","molregno":1237543,"PubChem_ID":9592990,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BAS-00535043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06191433","pert_iname":"BAS-00594560","canonical_smiles":"CN(C(C)=O)c1ccc(cc1)N=Cc1c(O)ccc2ccccc12","inchi_key":"PGOPGDACDQVNKB-FYJGNVAPSA-N","is_touchstone":0,"pubchem_cid":"5408200","NameAliasMer":"BAS-00594560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36267058","pert_iname":"BAS-02859604","canonical_smiles":"Cc1cccc(NC(=O)/C(=C/c2cn(CC(=O)NCc3ccco3)c4ccccc24)/C#N)c1","inchi_key":"DPRBGPIAKRWMHH-CPNJWEJPSA-N","is_touchstone":0,"pubchem_cid":"1140587","chembl_id":"CHEMBL1455435","molregno":879319,"PubChem_ID":1140587,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BAS-02859604","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55991774","pert_iname":"BAS-09104376","canonical_smiles":"Cc1ccc(/C=C(C#N)/c2nc3ccc(C)cc3[nH]2)o1","inchi_key":"CNEGNCUOFPNSCH-XYOKQWHBSA-N","is_touchstone":1,"pubchem_cid":"6070589","NameAliasMer":"BAS-09104376","MOAclue":"HIV integrase inhibitor","mergeMOA":"HIV integrase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25361343","pert_iname":"batimastat","canonical_smiles":"CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO","inchi_key":"XFILPEOLDIKJHX-GBESFXJTSA-N","NameAliasMer":"batimastat","t_gn_sym":"ADAM28; ADAM8; ADAMTS5; MMP12; MMP14; MMP16; MMP8","mergeTargets":"ADAM28; ADAM8; ADAMTS5; MMP12; MMP14; MMP16; MMP8","Ntar":7,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Collagen degradation; Defective B3GALTL causes Peters-plus syndrome (PpS); Degradation of the extracellular matrix; Disease; Diseases associated with O-glycosylation of proteins; Diseases of glycosylation; Diseases of metabolism; Extracellular matrix organization; Immune System; Innate Immune System; Metabolism of proteins; Neutrophil degranulation; O-glycosylation of TSR domain-containing proteins; O-linked glycosylation; Post-translational protein modification"}
{"pert_id":"BRD-K82818427","pert_iname":"batimastat","canonical_smiles":"CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO","inchi_key":"XFILPEOLDIKJHX-QYZOEREBSA-N","NameAliasMer":"batimastat","t_gn_sym":"ADAM28; ADAM8; ADAMTS5; MMP12; MMP14; MMP16; MMP8","mergeTargets":"ADAM28; ADAM8; ADAMTS5; MMP12; MMP14; MMP16; MMP8","Ntar":7,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Collagen degradation; Defective B3GALTL causes Peters-plus syndrome (PpS); Degradation of the extracellular matrix; Disease; Diseases associated with O-glycosylation of proteins; Diseases of glycosylation; Diseases of metabolism; Extracellular matrix organization; Immune System; Innate Immune System; Metabolism of proteins; Neutrophil degranulation; O-glycosylation of TSR domain-containing proteins; O-linked glycosylation; Post-translational protein modification"}
{"pert_id":"BRD-K15025317","pert_iname":"BAY-11-7082","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)C=CC#N","inchi_key":"DOEWDSDBFRHVAP-KRXBUXKQSA-N","is_touchstone":1,"pubchem_cid":"5353431","chembl_id":"CHEMBL403183","molregno":437908,"PubChem_ID":5353431,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BAY-11-7082","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23672206","pert_iname":"BCI-540","canonical_smiles":"Cc1oc2nc3CCCCc3c(NC(=O)CN3CCCC3=O)c2c1C","inchi_key":"PSPGQHXMUKWNDI-UHFFFAOYSA-N","NameAliasMer":"BCI-540","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17008822","pert_iname":"BD-1008","canonical_smiles":"CN(CCN1CCCC1)CCc1ccc(Cl)c(Cl)c1","inchi_key":"ASGIQUHBAVIOTI-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"126388","chembl_id":"CHEMBL20377","molregno":24305,"PubChem_ID":126388,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BD-1008","MOAclue":"Sigma receptor antagonist","mergeMOA":"Sigma receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85030058","pert_iname":"benactyzine","canonical_smiles":"CCN(CC)CCOC(=O)C(O)(c1ccccc1)c2ccccc2","inchi_key":"IVQOFBKHQCTVQV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"66448","NameAliasMer":"benactyzine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17068645","pert_iname":"bendamustine","canonical_smiles":"Cn1c(CCCC(O)=O)nc2cc(ccc12)N(CCCl)CCCl","inchi_key":"YTKUWDBFDASYHO-UHFFFAOYSA-N","NameAliasMer":"bendamustine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A42423104","pert_iname":"benproperine","canonical_smiles":"CC(COc1ccccc1Cc2ccccc2)N3CCCCC3","inchi_key":"JTUQXGZRVLWBCR-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"167811","NameAliasMer":"benproperine","MOAclue":"Antitussive","mergeMOA":"Antitussive","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76872913","pert_iname":"benzanthrone","canonical_smiles":"O=C1c2ccccc2-c3cccc4cccc1c34","inchi_key":"HUKPVYBUJRAUAG-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6697","chembl_id":"CHEMBL1607517","molregno":1031401,"PubChem_ID":6697,"pref_name":"BENZANTHRONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"benzanthrone","MOAclue":"Aromatic hydrocarbon derivative","mergeMOA":"Aromatic hydrocarbon derivative","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M37402942","pert_iname":"benzathine","canonical_smiles":"CC1(C)S[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(O)=O.CC1(C)S[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(O)=O","inchi_key":"UYGCTQCTPWXEJE-FUPQJAMPSA-N","is_touchstone":0,"pubchem_cid":"73707453","NameAliasMer":"benzathine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11717138","pert_iname":"benzbromarone","canonical_smiles":"CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1","inchi_key":"WHQCHUCQKNIQEC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2333","chembl_id":"CHEMBL388590","molregno":374182,"PubChem_ID":2333,"DrugBank_ID":"DB12319","pref_name":"BENZBROMARONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":-1,"usan_stem":"-arone","usan_stem_definition":"antirrhythmics","indication_class":"Uricosuric","withdrawn_flag":0,"mechanism_of_action":"Solute carrier family 22 member 12 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Benzbromarone acts by suppressing uric acid reabsorption via inhibition of the uric acid transporter 1 (URAT1) in renal tubular cells. Benzbromarone (BBR) is an inhibitor of Fatty acid-binding protein 4 (FABP4). This indicates that BBR might be a new potential therapeutic agent for type 2 diabetes. Benzbromarone is a very potent inhibitor of CYP2C9.","NameAliasMer":"benzbromarone","MOAclue":"Chloride channel blocker","mergeMOA":"Chloride channel blocker; Solute carrier family 22 member 12 inhibitor","t_gn_sym":"ABCC1; CYP2C9; SLC22A12","mergeTargets":"ABCC1; CYP2C9; SLC22A12","Ntar":3,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cobalamin (Cbl, vitamin B12) transport and metabolism; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective SLC22A12 causes renal hypouricemia 1 (RHUC1); Disease; Disorders of transmembrane transporters; Fatty acid metabolism; Heme degradation; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Organic anion transport; Organic cation/anion/zwitterion transport; Phase I - Functionalization of compounds; SLC transporter disorders; SLC-mediated transmembrane transport; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K75466013","pert_iname":"benzocaine","canonical_smiles":"CCOC(=O)c1ccc(N)cc1","inchi_key":"BLFLLBZGZJTVJG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2337","chembl_id":"CHEMBL278172","molregno":16735,"PubChem_ID":2337,"DrugBank_ID":"DB01086","pref_name":"BENZOCAINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-caine","usan_stem_definition":"local anesthetics","indication_class":"Anesthetic (topical)","withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Benzocaine is a surface anesthetic that acts by preventing transmission of impulses along nerve fibers and at nerve endings. It binds to the sodium channel and reversibly stabilizes the neuronal membrane which decreases its permeability to sodium ions. Depolarization of the neuronal membrane is inhibited, thereby blocking the initiation and conduction of nerve impulses.","NameAliasMer":"benzocaine","mergeMOA":"Unknown","t_gn_sym":"SCN10A","mergeTargets":"SCN10A","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-K04368295","pert_iname":"benzofuran","canonical_smiles":"c1cc2ccccc2o1","inchi_key":"IANQTJSKSUMEQM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"9223","chembl_id":"CHEMBL363614","molregno":322291,"PubChem_ID":9223,"DrugBank_ID":"DB04179","pref_name":"BENZOFURAN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"benzofuran","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59773493","pert_iname":"benzohydroxamic-acid","canonical_smiles":"ONC(=O)c1ccccc1","inchi_key":"VDEUYMSGMPQMIK-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"10313","chembl_id":"CHEMBL16300","molregno":17490,"PubChem_ID":10313,"DrugBank_ID":"DB01924","pref_name":"BENZOHYDROXAMATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"benzohydroxamic-acid","MOAclue":"Antifungal","mergeMOA":"Antifungal","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A55748233","pert_iname":"benzoin","canonical_smiles":"OC(C(=O)c1ccccc1)c1ccccc1","inchi_key":"ISAOCJYIOMOJEB-UHFFFAOYSA-N","NameAliasMer":"benzoin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70327191","pert_iname":"benzoxiquine","canonical_smiles":"O=C(Oc1cccc2cccnc12)c1ccccc1","inchi_key":"BHKPHCKISVSDGV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6855","chembl_id":"CHEMBL1170610","molregno":647846,"PubChem_ID":6855,"pref_name":"BENZOXIQUINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1967,"indication_class":"Disinfectant","withdrawn_flag":0,"NameAliasMer":"benzoxiquine","MOAclue":"Anti-infective","mergeMOA":"Anti-infective","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28542495","pert_iname":"benzydamine","canonical_smiles":"CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12","inchi_key":"CNBGNNVCVSKAQZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"12555","chembl_id":"CHEMBL12610","molregno":9913,"PubChem_ID":12555,"DrugBank_ID":"DB09084","pref_name":"BENZYDAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1965,"availability_type":-1,"indication_class":"Anti-Inflammatory; Antipyretic; Analgesic","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Benzydamine is a nonsteroidal anti-inflammatory drug that acts partly through an inhibitory effect on the phospholipase A2 by diminishing the liberation of arachidonic acid from phospholipids, and partly as a weak inhibitor of prostaglandin G/H synthase 1 and 2 by reducing the production of prostaglandins.","selectivity_comment":"Weak inhibitotor of COX-1 and COX-2","NameAliasMer":"benzydamine","MOAclue":"Membrane integrity inhibitor; Prostanoid receptor antagonist; Prostanoid receptor inhibitor","mergeMOA":"Membrane integrity inhibitor; Prostanoid receptor antagonist; Prostanoid receptor inhibitor; Cyclooxygenase inhibitor","t_gn_sym":"FMO1; FMO3; FMO4; FMO5; PRSS2","mergeTargets":"FMO1; FMO3; FMO4; FMO5; PRSS2","Ntar":5,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Alpha-defensins; Antimicrobial peptides; Biological oxidations; Collagen degradation; Defective FMO3 causes TMAU; Defensins; Degradation of the extracellular matrix; Disease; Diseases of metabolism; Extracellular matrix organization; FMO oxidises nucleophiles; Immune System; Innate Immune System; Metabolic disorders of biological oxidation enzymes; Metabolism; Neutrophil degranulation; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K76133116","pert_iname":"benzydamine","canonical_smiles":"NCc1ccccc1","inchi_key":"WGQKYBSKWIADBV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"12555","chembl_id":"CHEMBL12610","molregno":9913,"PubChem_ID":12555,"DrugBank_ID":"DB09084","pref_name":"BENZYDAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1965,"availability_type":-1,"indication_class":"Anti-Inflammatory; Antipyretic; Analgesic","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Benzydamine is a nonsteroidal anti-inflammatory drug that acts partly through an inhibitory effect on the phospholipase A2 by diminishing the liberation of arachidonic acid from phospholipids, and partly as a weak inhibitor of prostaglandin G/H synthase 1 and 2 by reducing the production of prostaglandins.","selectivity_comment":"Weak inhibitotor of COX-1 and COX-2","NameAliasMer":"benzydamine","MOAclue":"Membrane integrity inhibitor; Prostanoid receptor antagonist; Prostanoid receptor inhibitor","mergeMOA":"Membrane integrity inhibitor; Prostanoid receptor antagonist; Prostanoid receptor inhibitor; Cyclooxygenase inhibitor","t_gn_sym":"FMO1; FMO3; FMO4; FMO5; PRSS2","mergeTargets":"FMO1; FMO3; FMO4; FMO5; PRSS2","Ntar":5,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Alpha-defensins; Antimicrobial peptides; Biological oxidations; Collagen degradation; Defective FMO3 causes TMAU; Defensins; Degradation of the extracellular matrix; Disease; Diseases of metabolism; Extracellular matrix organization; FMO oxidises nucleophiles; Immune System; Innate Immune System; Metabolic disorders of biological oxidation enzymes; Metabolism; Neutrophil degranulation; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K98494274","pert_iname":"benzyl-alcohol","canonical_smiles":"OCc1ccccc1","inchi_key":"WVDDGKGOMKODPV-UHFFFAOYSA-N","NameAliasMer":"benzyl-alcohol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52072429","pert_iname":"benzyl-benzoate","canonical_smiles":"O=C(OCc1ccccc1)c1ccccc1","inchi_key":"SESFRYSPDFLNCH-UHFFFAOYSA-N","NameAliasMer":"benzyl-benzoate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55191674","pert_iname":"benzylpenicillin","canonical_smiles":"CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O","inchi_key":"JGSARLDLIJGVTE-MBNYWOFBSA-N","is_touchstone":1,"pubchem_cid":"5904","chembl_id":"CHEMBL29","molregno":1615,"PubChem_ID":5904,"DrugBank_ID":"DB01053","pref_name":"BENZYLPENICILLIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1947,"oral":1,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-cillin","usan_stem_definition":"penicillins","indication_class":"Antibacterial","withdrawn_flag":0,"NameAliasMer":"benzylpenicillin","MOAclue":"Penicillin binding protein inhibitor","mergeMOA":"Penicillin binding protein inhibitor","t_gn_sym":"SLC15A1; SLC15A2; SLC22A8","mergeTargets":"SLC15A1; SLC15A2; SLC22A8","Ntar":3,"isLAD":false,"Target_pathway":"Organic anion transport; Organic cation/anion/zwitterion transport; Proton/oligopeptide cotransporters; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-A91008255","pert_iname":"bepridil","canonical_smiles":"CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1","inchi_key":"UIEATEWHFDRYRU-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2351","chembl_id":"CHEMBL1008","molregno":112651,"PubChem_ID":2351,"DrugBank_ID":"DB01244","pref_name":"BEPRIDIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1990,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"availability_type":0,"usan_stem":"-dil","usan_stem_definition":"vasodilators (undefined group)","indication_class":"Vasodilator","withdrawn_flag":0,"NameAliasMer":"bepridil","MOAclue":"Calcium channel blocker; L-type calcium channel blocker","mergeMOA":"Calcium channel blocker; L-type calcium channel blocker","t_gn_sym":"ATP1A1; CACNA1A; CACNA1C; CACNA1H; CACNA2D2; CALM1; CALM2; CALM3; KCNH2; KCNQ1; KCNQ4; MYLK3; PDE1A; PDE1B; SCN5A; TNNC1","mergeTargets":"ATP1A1; CACNA1A; CACNA1C; CACNA1H; CACNA2D2; CALM1; CALM2; CALM3; KCNH2; KCNQ1; KCNQ4; MYLK3; PDE1A; PDE1B; SCN5A; TNNC1","Ntar":16,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Adrenaline,noradrenaline inhibits insulin secretion; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; DAG and IP3 signaling; DARPP-32 events; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Integration of energy metabolism; Interaction between L1 and Ankyrins; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nitric oxide stimulates guanylate cyclase; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase 3 - rapid repolarisation; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Potassium Channels; Potential therapeutics for SARS; Presynaptic depolarization and calcium channel opening; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; SLC-mediated transmembrane transport; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Striated Muscle Contraction; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; Voltage gated Potassium channels; cGMP effects; eNOS activation"}
{"pert_id":"BRD-K12968785","pert_iname":"bergapten","canonical_smiles":"COc1c2ccoc2cc2oc(=O)ccc12","inchi_key":"BGEBZHIAGXMEMV-UHFFFAOYSA-N","NameAliasMer":"bergapten","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A17555397","pert_iname":"beta-alanine","canonical_smiles":"NC(Cc1csc2ccc(O)cc12)C(O)=O","inchi_key":"CYQIJIXKWGWTKJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"32334","NameAliasMer":"beta-alanine","t_gn_sym":"ABAT; AGXT2; ALDH1A3; ALDH1B1; ALDH3A1; ALDH3A2; ALDH3B2; ALDH7A1; ALDH9A1; ATP5A1; ATP5B; ATP5C1; B2M; CARNS1; CNDP1; CNDP2; DPYS; GAD1; GAD2; GLRA1; GLRA2; GLRA3; GLRB; IGLL5; RP11-162P23.2; SLC6A12; SLC6A14; SLC6A6; UPB1","mergeTargets":"ABAT; AGXT2; ALDH1A3; ALDH1B1; ALDH3A1; ALDH3A2; ALDH3B2; ALDH7A1; ALDH9A1; ATP5A1; ATP5B; ATP5C1; B2M; CARNS1; CNDP1; CNDP2; DPYS; GAD1; GAD2; GLRA1; GLRA2; GLRA3; GLRB; IGLL5; RP11-162P23.2; SLC6A12; SLC6A14; SLC6A6; UPB1","Ntar":29,"isLAD":true,"Target_pathway":"Adaptive Immune System; Alpha-oxidation of phytanate; Amino acid transport across the plasma membrane; Amyloid fiber formation; Antigen Presentation: Folding, assembly and peptide loading of class I MHC; Antigen processing-Cross presentation; Biological oxidations; Carnitine synthesis; Choline catabolism; Class I MHC mediated antigen processing & presentation; Class I peroxisomal membrane protein import; Creatine metabolism; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Degradation of GABA; Disease; Disorders of transmembrane transporters; ER-Phagosome pathway; Endosomal/Vacuolar pathway; Ethanol oxidation; Fatty acid metabolism; GABA synthesis; GABA synthesis, release, reuptake and degradation; Gene expression (Transcription); Generic Transcription Pathway; Glutathione conjugation; Glutathione synthesis and recycling; Glyoxylate metabolism and glycine degradation; HIV Infection; Histidine catabolism; Host Interactions of HIV factors; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Interferon Signaling; Interferon gamma signaling; Lysine catabolism; MECP2 regulates transcription of genes involved in GABA signaling; Metabolism; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of nucleotides; Metabolism of proteins; Mitochondrial biogenesis; Modulation by Mtb of host immune system; Na+/Cl- dependent neurotransmitter transporters; Nef mediated downregulation of MHC class I complex cell surface expression; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Neutrophil degranulation; Nucleobase catabolism; Organelle biogenesis and maintenance; Peroxisomal lipid metabolism; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Protein localization; Pyrimidine catabolism; RA biosynthesis pathway; RHO GTPase cycle; RNA Polymerase II Transcription; RND1 GTPase cycle; RND2 GTPase cycle; Reuptake of GABA; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Sphingolipid de novo biosynthesis; Sphingolipid metabolism; The role of Nef in HIV-1 replication and disease pathogenesis; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Variant SLC6A14 may confer susceptibility towards obesity"}
{"pert_id":"BRD-K74225533","pert_iname":"beta-carotene","canonical_smiles":"CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C","inchi_key":"OENHQHLEOONYIE-JLTXGRSLSA-N","NameAliasMer":"beta-carotene","Ntar":0,"isLAD":true}
{"pert_id":"BRD-A98175426","pert_iname":"betaescin","canonical_smiles":"CC(=O)O[C@H]1C(OC=C(C)C(O)=O)C(C)(C)CC2C3=CCC4C5(C)CCC(OC6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@](C)(CO)C5CCC4(C)[C@]3(C)C[C@@H](O)C12CO","inchi_key":"HGPRMPHKXRKCGI-GVUAIZNTSA-N","is_touchstone":0,"pubchem_cid":"73707521","NameAliasMer":"betaescin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A66861218","pert_iname":"BRD-A66861218","canonical_smiles":"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]12C","inchi_key":"CIWBQSYVNNPZIQ-YMSYXYNZSA-N","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-A66861218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16898998","pert_iname":"bevirimat-dimeglumine","canonical_smiles":"CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O","inchi_key":"YJEJKUQEXFSVCJ-WRFMNRASSA-N","NameAliasMer":"bevirimat-dimeglumine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47664560","pert_iname":"BG-1001","canonical_smiles":"CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1O","inchi_key":"HZOXCXBKUKIFOO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3682562","NameAliasMer":"BG-1001","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55914420","pert_iname":"BG-1002","canonical_smiles":"CN(C(C)=O)c1ccc(cc1)C(=O)Nc1ccccc1N","inchi_key":"LLDOKKPMONKORD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707548","NameAliasMer":"BG-1002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08372451","pert_iname":"BG-1003","canonical_smiles":"ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2","inchi_key":"BRWRMTIGOLBNCP-CJLVFECKSA-N","is_touchstone":0,"pubchem_cid":"73707349","chembl_id":"CHEMBL3759921","molregno":2061000,"PubChem_ID":73707349,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BG-1003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48006774","pert_iname":"BG-1004","canonical_smiles":"ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2","inchi_key":"JFEZCHSJOLHFSK-XSFVSMFZSA-N","is_touchstone":0,"pubchem_cid":"44506448","chembl_id":"CHEMBL3758251","molregno":2061001,"PubChem_ID":44506448,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BG-1004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41179159","pert_iname":"BG-1006","canonical_smiles":"ONC(=O)CCCCCC(=O)NN=Cc1ccc(cc1)-c1ccccn1","inchi_key":"JIUXQGFMZKHYME-KGENOOAVSA-N","is_touchstone":0,"pubchem_cid":"73707535","chembl_id":"CHEMBL3758870","molregno":2060993,"PubChem_ID":73707535,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BG-1006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65031973","pert_iname":"BG-1007","canonical_smiles":"Cc1ccccc1-c1ccc(C=NNC(=O)CCCCCC(=O)NO)cc1","inchi_key":"KZOLDOJCWPFTDL-PXLXIMEGSA-N","is_touchstone":0,"pubchem_cid":"73707536","chembl_id":"CHEMBL3758191","molregno":2060992,"PubChem_ID":73707536,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BG-1007","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A54024781","pert_iname":"BG-1008","canonical_smiles":"CN1c2ccccc2C(NCCCCCCC(=O)NO)c2ccc(Cl)cc2S1(=O)=O","inchi_key":"RQXKGXKJNPGJGP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707537","NameAliasMer":"BG-1008","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78689929","pert_iname":"BG-1009","canonical_smiles":"CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1O)-c1cccs1","inchi_key":"DXEUSIKELUAYLG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707538","NameAliasMer":"BG-1009","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A73972952","pert_iname":"BG-1010","canonical_smiles":"CN1c2ccccc2C(NCCCCCCC(=O)Nc2ccccc2N)c2ccc(Cl)cc2S1(=O)=O","inchi_key":"MDZWCUNUQCQODR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707549","NameAliasMer":"BG-1010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82189384","pert_iname":"BG-1011","canonical_smiles":"ONC(=O)c1ccc(cc1)N=Nc1ccccc1","inchi_key":"GCEOFKRFBOHNIJ-CCEZHUSRSA-N","is_touchstone":0,"pubchem_cid":"73707539","NameAliasMer":"BG-1011","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66968629","pert_iname":"BG-1012","canonical_smiles":"ONC(=O)c1ccc(cc1)N=Nc1ccc(cc1)C(O)=O","inchi_key":"LVCQJVUWVDSUIV-FOCLMDBBSA-N","is_touchstone":0,"pubchem_cid":"73707540","NameAliasMer":"BG-1012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20880473","pert_iname":"BG-1013","canonical_smiles":"Nc1ccccc1NC(=O)c2cccnc2","inchi_key":"CEZRXCCXPZWXNX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1133083","chembl_id":"CHEMBL236678","molregno":399038,"PubChem_ID":1133083,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BG-1013","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82088145","pert_iname":"BG-1014","canonical_smiles":"Nc1ccccc1NC(=O)c1ccncc1","inchi_key":"QBPHVELTLHFPNF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1133081","NameAliasMer":"BG-1014","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A17390249","pert_iname":"BG-1015","canonical_smiles":"CC(=O)Nc1ccc(cc1)C(=O)NC1CCCCC1N","inchi_key":"UHECYKSYJACFNT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707612","NameAliasMer":"BG-1015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08856548","pert_iname":"BG-1016","canonical_smiles":"Cc1ccc(cn1)C(=O)Nc1ccccc1N","inchi_key":"DHAYCJKIDULNGA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"16793302","NameAliasMer":"BG-1016","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60303132","pert_iname":"BG-1017","canonical_smiles":"COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCCC(=O)NO","inchi_key":"IJEIPSOAZGWZBF-WOJGMQOQSA-N","is_touchstone":0,"pubchem_cid":"44507900","NameAliasMer":"BG-1017","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56956679","pert_iname":"BG-1018","canonical_smiles":"COC(=O)CCCCC(=O)NN=Cc1c(OC)cc(O)cc1OC","inchi_key":"XZWPBFBQFWRAQR-LICLKQGHSA-N","is_touchstone":0,"pubchem_cid":"73707541","NameAliasMer":"BG-1018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66588514","pert_iname":"BG-1019","canonical_smiles":"COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCC(=O)NO","inchi_key":"ZJQMDERNWTZEEV-CXUHLZMHSA-N","is_touchstone":0,"pubchem_cid":"44506454","NameAliasMer":"BG-1019","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27799527","pert_iname":"BG-1020","canonical_smiles":"COC(=O)CCCCCCC(=O)N/N=C/c1c(OC)cc(O)cc1OC","inchi_key":"UGKHHQJQSVLGIK-XDHOZWIPSA-N","is_touchstone":0,"pubchem_cid":"23749431","NameAliasMer":"BG-1020","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81255325","pert_iname":"BG-1021","canonical_smiles":"Oc1ccccc1NC(=O)c1cccnc1","inchi_key":"VUUAIJROGNUMQQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5153532","NameAliasMer":"BG-1021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77918867","pert_iname":"BG-1022","canonical_smiles":"Oc1ccccc1NC(=O)c1ccncc1","inchi_key":"RJTOQJYONLWMHJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"7791937","NameAliasMer":"BG-1022","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69471245","pert_iname":"BG-1023","canonical_smiles":"Oc1ccccc1NC(=O)c1ccccn1","inchi_key":"VQNPYGMCQVAXJZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"842059","NameAliasMer":"BG-1023","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08135697","pert_iname":"BG-1024","canonical_smiles":"Nc1ccccc1NC(=O)c1cnc(Nc2ccccc2)nc1","inchi_key":"KOZXGRRSZNBQGK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707542","NameAliasMer":"BG-1024","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46918889","pert_iname":"BG-1025","canonical_smiles":"ONC(=O)CCCCCC(=O)NN=Cc1ccc(cc1)-c1ccncc1","inchi_key":"DZJZQNLBLZSWDQ-KGENOOAVSA-N","is_touchstone":0,"pubchem_cid":"73707543","chembl_id":"CHEMBL3758281","molregno":2060995,"PubChem_ID":73707543,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BG-1025","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51966546","pert_iname":"BG-1026","canonical_smiles":"ONC(=O)CCCCCC(=O)NN=Cc1ccc(cc1)-c1cccnc1","inchi_key":"SOSXJHXYTVYMTE-FYJGNVAPSA-N","is_touchstone":0,"pubchem_cid":"73707550","chembl_id":"CHEMBL3759794","molregno":2060994,"PubChem_ID":73707550,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BG-1026","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97869369","pert_iname":"BG-1027","canonical_smiles":"ONC(=O)CCCCCC(=O)NN=Cc1ccc(cc1)-c1cncnc1","inchi_key":"IMLRCIJPRAFHAV-UFFVCSGVSA-N","is_touchstone":0,"pubchem_cid":"73707544","chembl_id":"CHEMBL3758492","molregno":2060996,"PubChem_ID":73707544,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BG-1027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85732814","pert_iname":"BG-1028","canonical_smiles":"ONC(=O)CCCCCC(=O)NN=Cc1ccc(cc1)-c1cccs1","inchi_key":"MSBSKEZZBZJPHP-CPNJWEJPSA-N","is_touchstone":0,"pubchem_cid":"73707545","chembl_id":"CHEMBL3758735","molregno":2060997,"PubChem_ID":73707545,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BG-1028","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31041191","pert_iname":"BG-1029","canonical_smiles":"COc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1","inchi_key":"QEGOQCQSDOEZQA-WOJGMQOQSA-N","is_touchstone":0,"pubchem_cid":"73707350","NameAliasMer":"BG-1029","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87634564","pert_iname":"BG-1030","canonical_smiles":"COc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)NO)c1","inchi_key":"QCPBJKRCLFMXLT-LICLKQGHSA-N","is_touchstone":0,"pubchem_cid":"42618298","chembl_id":"CHEMBL3759059","molregno":2060998,"PubChem_ID":42618298,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BG-1030","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51704689","pert_iname":"BG-1031","canonical_smiles":"COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCC(=O)NO","inchi_key":"BLFYTNNCLMBCJO-LICLKQGHSA-N","is_touchstone":0,"pubchem_cid":"73707343","NameAliasMer":"BG-1031","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27756844","pert_iname":"BG-1032","canonical_smiles":"Nc1ccccc1NC(=O)c1cnccn1","inchi_key":"LMWPVSNHKACEKW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"16773791","chembl_id":"CHEMBL4283263","molregno":2322711,"PubChem_ID":16773791,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BG-1032","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83643280","pert_iname":"BG-FA-0953","canonical_smiles":"Cc1cccc2nc([nH]c12)/C(=C/c3ccc(o3)[N+](=O)[O-])/C#N","inchi_key":"MQFZWJTXPQRJEY-JXMROGBWSA-N","is_touchstone":0,"pubchem_cid":"6446335","NameAliasMer":"BG-FA-0953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05922103","pert_iname":"BG-STK33-03","canonical_smiles":"O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)c1ccccn1","inchi_key":"QLAGTTKXNSYXDL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53347979","chembl_id":"CHEMBL2203528","molregno":1443133,"PubChem_ID":53347979,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BG-STK33-03","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66645150","pert_iname":"BG-STK33-55","canonical_smiles":"Fc1ccc(c(NC(=O)c2cccs2)c1)-c1nc2ccccc2[nH]c1=O","inchi_key":"DWCAZANCTMQOOT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53377419","chembl_id":"CHEMBL2204241","molregno":1443853,"PubChem_ID":53377419,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BG-STK33-55","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29415052","pert_iname":"BGT-226","canonical_smiles":"COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(N5CCNCC5)c(c4)C(F)(F)F)c3c2c1","inchi_key":"BMMXYEBLEBULND-UHFFFAOYSA-N","NameAliasMer":"BGT-226","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43927145","pert_iname":"BIBN-4096","canonical_smiles":"NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1","inchi_key":"ITIXDWVDFFXNEG-JHOUSYSJSA-N","NameAliasMer":"BIBN-4096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A09495397","pert_iname":"bicuculline","canonical_smiles":"CN1CCc2cc3OCOc3cc2[C@H]1C4OC(=O)c5c6OCOc6ccc45","inchi_key":"IYGYMKDQCDOMRE-ZENAZSQFSA-N","is_touchstone":1,"pubchem_cid":"6710622","NameAliasMer":"bicuculline","MOAclue":"GABA receptor antagonist","mergeMOA":"GABA receptor antagonist","t_gn_sym":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; KCNN1","mergeTargets":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; KCNN1","Ntar":6,"isLAD":false,"Target_pathway":"Ca2+ activated K+ channels; GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K25210139","pert_iname":"bietaserpine","canonical_smiles":"CCN(CC)CCn1c2[C@H]3C[C@H]4[C@H](C[C@@H](OC(=O)c5cc(OC)c(OC)c(OC)c5)[C@H](OC)[C@H]4C(=O)OC)CN3CCc2c2ccc(OC)cc12","inchi_key":"WFTSRDISOMSAQC-ZNFOTRSXSA-N","is_touchstone":0,"pubchem_cid":"20054848","chembl_id":"CHEMBL3989595","molregno":2197466,"PubChem_ID":20054848,"DrugBank_ID":"DB13575","pref_name":"BIETASERPINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-pine; -serpine","usan_stem_definition":"tricyclic compounds; Rauwolfia alkaloid derivatives","withdrawn_flag":0,"NameAliasMer":"bietaserpine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A94543220","pert_iname":"bifonazole","canonical_smiles":"c1cn(cn1)C(c1ccccc1)c1ccc(cc1)-c1ccccc1","inchi_key":"OCAPBUJLXMYKEJ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2378","chembl_id":"CHEMBL277535","molregno":16973,"PubChem_ID":2378,"DrugBank_ID":"DB04794","pref_name":"BIFONAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"availability_type":-1,"indication_class":"Antifungal","withdrawn_flag":0,"NameAliasMer":"bifonazole","MOAclue":"Sterol demethylase inhibitor","mergeMOA":"Sterol demethylase inhibitor","t_gn_sym":"CYP2B6; CYP51A1","mergeTargets":"CYP2B6; CYP51A1","Ntar":2,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Biological oxidations; CYP2E1 reactions; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Fatty acids; Metabolism; Metabolism of lipids; Metabolism of steroids; Nervous system development; Phase I - Functionalization of compounds; Regulation of cholesterol biosynthesis by SREBP (SREBF); Xenobiotics"}
{"pert_id":"BRD-A35837007","pert_iname":"bilobalide","canonical_smiles":"CC(C)(C)[C@@]1(O)C[C@@H]2OC(=O)C[C@@]22C(=O)O[C@H]3OC(=O)[C@H](O)C123","inchi_key":"MOLPUWBMSBJXER-IHLOTJOASA-N","NameAliasMer":"bilobalide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28075147","pert_iname":"biochanin-a","canonical_smiles":"COc1ccc(cc1)c2coc3cc(OC(=O)C)cc(OC(=O)C)c3c2=O","inchi_key":"VXOBVHAUXZVHTL-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5280373","chembl_id":"CHEMBL131921","molregno":220354,"PubChem_ID":5280373,"DrugBank_ID":"DB15334","pref_name":"BIOCHANIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"biochanin-a","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89210380","pert_iname":"biotin","canonical_smiles":"OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12","inchi_key":"YBJHBAHKTGYVGT-ZKWXMUAHSA-N","is_touchstone":0,"pubchem_cid":"6604653","chembl_id":"CHEMBL1315356","molregno":739240,"PubChem_ID":6604653,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"biotin","MOAclue":"Vitamin B","mergeMOA":"Vitamin B","t_gn_sym":"ACACA; ACACB; HLCS; MCCC1; MCCC2; PC; PCCA; PCCB; SLC5A6","mergeTargets":"ACACA; ACACB; HLCS; MCCC1; MCCC2; PC; PCCA; PCCB; SLC5A6","Ntar":9,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Biotin transport and metabolism; Branched-chain amino acid catabolism; ChREBP activates metabolic gene expression; Defective HLCS causes multiple carboxylase deficiency; Defects in biotin (Btn) metabolism; Defects in vitamin and cofactor metabolism; Disease; Diseases of metabolism; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Gluconeogenesis; Glucose metabolism; Integration of energy metabolism; Metabolism; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial Fatty Acid Beta-Oxidation; Propionyl-CoA catabolism; Regulation of cholesterol biosynthesis by SREBP (SREBF); SLC-mediated transmembrane transport; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vitamin B5 (pantothenate) metabolism"}
{"pert_id":"BRD-K63899271","pert_iname":"biotin","canonical_smiles":"OC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12","inchi_key":"YBJHBAHKTGYVGT-FJXKBIBVSA-N","is_touchstone":0,"pubchem_cid":"6604653","chembl_id":"CHEMBL1315356","molregno":739240,"PubChem_ID":6604653,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"biotin","MOAclue":"Vitamin B","mergeMOA":"Vitamin B","t_gn_sym":"ACACA; ACACB; HLCS; MCCC1; MCCC2; PC; PCCA; PCCB; SLC5A6","mergeTargets":"ACACA; ACACB; HLCS; MCCC1; MCCC2; PC; PCCA; PCCB; SLC5A6","Ntar":9,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Biotin transport and metabolism; Branched-chain amino acid catabolism; ChREBP activates metabolic gene expression; Defective HLCS causes multiple carboxylase deficiency; Defects in biotin (Btn) metabolism; Defects in vitamin and cofactor metabolism; Disease; Diseases of metabolism; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Gluconeogenesis; Glucose metabolism; Integration of energy metabolism; Metabolism; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial Fatty Acid Beta-Oxidation; Propionyl-CoA catabolism; Regulation of cholesterol biosynthesis by SREBP (SREBF); SLC-mediated transmembrane transport; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vitamin B5 (pantothenate) metabolism"}
{"pert_id":"BRD-K39987650","pert_iname":"bisacodyl","canonical_smiles":"CC(=O)Oc1ccc(cc1)C(c1ccc(OC(C)=O)cc1)c1ccccn1","inchi_key":"KHOITXIGCFIULA-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2391","chembl_id":"CHEMBL942","molregno":88841,"PubChem_ID":2391,"DrugBank_ID":"DB09020","pref_name":"BISACODYL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2004,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Laxative","withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"bisacodyl","MOAclue":"Laxative","mergeMOA":"Laxative; Unknown","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39120595","pert_iname":"bithionol","canonical_smiles":"Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O","inchi_key":"JFIOVJDNOJYLKP-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2406","chembl_id":"CHEMBL290106","molregno":46656,"PubChem_ID":2406,"DrugBank_ID":"DB04813","pref_name":"BITHIONOL","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":-2,"indication_class":"Anti-Infective, Topical","withdrawn_flag":1,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Anthelmintic drug that uncouples electron transport, acts on the mitochondrial respiratory chain and aids in the suppression of adenosine-5’-triphosphate (ATP) synthesis via uncoupling of oxidative phosphorylation.","NameAliasMer":"bithionol","MOAclue":"Autotaxin inhibitor","mergeMOA":"Autotaxin inhibitor; Unknown","t_gn_sym":"ESR1; ESR2; GLUD1; GLUD2; MCL1","mergeTargets":"ESR1; ESR2; GLUD1; GLUD2; MCL1","Ntar":5,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Glutamate and glutamine metabolism; Immune System; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Metabolism; Metabolism of amino acids and derivatives; Metabolism of proteins; Mitochondrial biogenesis; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K26863634","pert_iname":"BIX-01338","canonical_smiles":"COc1ccc(cc1)C(=O)Oc1ccc(CCn2c(NC(=O)c3ccc(cc3)C(F)(F)F)nc3cc(ccc23)C(O)=O)cc1","inchi_key":"OWNQZZTXPWICRQ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"56676725","chembl_id":"CHEMBL1797937","molregno":1161002,"PubChem_ID":56676725,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BIX-01338","MOAclue":"Histone lysine methyltransferase inhibitor","mergeMOA":"Histone lysine methyltransferase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92817986","pert_iname":"BIX-02188","canonical_smiles":"Clc1ccc(Cl)c(SCC(=O)NN=Cc2ccc[nH]2)c1","inchi_key":"LLSPTDJPYBSWPW-REZTVBANSA-N","is_touchstone":1,"pubchem_cid":"50904168","NameAliasMer":"BIX-02188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20290250","pert_iname":"BIX-02188","canonical_smiles":"CN(C)Cc1cccc(NC(c2ccccc2)=C2/C(=O)Nc3cc(ccc23)C(N)=O)c1","inchi_key":"FSZPIAXLCCQFCM-FCQUAONHSA-N","is_touchstone":1,"pubchem_cid":"50904168","NameAliasMer":"BIX-02188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14324645","pert_iname":"BJM-AF-64","canonical_smiles":"COC(=O)Cn1nc(-c2cccc(OC)c2)c2ccccc12","inchi_key":"HKESSCOHFVBZRN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"49835877","NameAliasMer":"BJM-AF-64","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A32595718","pert_iname":"BJM-CSC-15","canonical_smiles":"CC(C)(C)c1ccc2OCC(Oc2c1)C(=O)NN=Cc1ccc[nH]1","inchi_key":"CISVJPXUQJEUAP-KEBDBYFISA-N","is_touchstone":0,"pubchem_cid":"24816775","NameAliasMer":"BJM-CSC-15","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94248251","pert_iname":"BJM-HSC2-10","canonical_smiles":"CCn1cc(NC(=S)Nc2cc(Cl)ccc2OC)c(n1)C(=O)N","inchi_key":"PCHRYHSDDPPZBV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2208391","NameAliasMer":"BJM-HSC2-10","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K00057967","pert_iname":"BRD-K00057967","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)C1CCC1","inchi_key":"NXDZZIAGJJMBGZ-JBRSBNLGSA-N","NameAliasMer":"BRD-K00057967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00061590","pert_iname":"BRD-K00061590","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccc(OC)cc2)C[C@@H]1C","inchi_key":"SOKZPMDKQQIJSP-OWOAZTCBSA-N","NameAliasMer":"BRD-K00061590","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00064877","pert_iname":"BRD-K00064877","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"HAVPCKYPPPKWEI-OSOCVKALSA-N","NameAliasMer":"BRD-K00064877","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00064929","pert_iname":"BRD-K00064929","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"RZTDCHBKGWJHSA-IQLGONJTSA-N","NameAliasMer":"BRD-K00064929","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00069117","pert_iname":"BRD-K00069117","canonical_smiles":"CCCNC(=O)N1[C@@H](CO)[C@@H]([C@@H]1C#N)c1ccc(cc1)-c1ccccc1F","inchi_key":"NYKFFZXKZNVNOG-SLFFLAALSA-N","is_touchstone":0,"pubchem_cid":"54649961","NameAliasMer":"BRD-K00069117","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00083176","pert_iname":"BRD-K00083176","canonical_smiles":"C[C@@H](O)C#Cc1cnc2O[C@@H](CN(C)C(=O)Cc3ccncc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"XXZIILLLBOPLBY-ZQAYVECASA-N","NameAliasMer":"BRD-K00083176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00113100","pert_iname":"BRD-K00113100","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(c2)-c2ccncc2)O1","inchi_key":"IQZRHVPMCXNVFS-GPRIDDLASA-N","NameAliasMer":"BRD-K00113100","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00117639","pert_iname":"BRD-K00117639","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)CCN4CCOCC4)cc3C1=O","inchi_key":"MBYSPZBDJUJKKO-GTNJKRJXSA-N","NameAliasMer":"BRD-K00117639","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00119817","pert_iname":"BRD-K00119817","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)S(=O)(=O)c1ccccc1C","inchi_key":"YGJZTJCUYCBWQH-SLSDLSHTSA-N","NameAliasMer":"BRD-K00119817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00124439","pert_iname":"BRD-K00124439","canonical_smiles":"OC[C@H]1[C@H]([C@H](C#N)N1C(=O)Cc1ccccn1)c1ccc(cc1)C#CC1CC1","inchi_key":"FLQYRXYGAVUNDA-FUDKSRODSA-N","NameAliasMer":"BRD-K00124439","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K00141503","pert_iname":"BRD-K00141503","canonical_smiles":"CS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(Br)cc1","inchi_key":"CWJBQADCDQSGJH-BZPMIXESSA-N","is_touchstone":0,"pubchem_cid":"60191328","NameAliasMer":"BRD-K00141503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00144236","pert_iname":"BRD-K00144236","canonical_smiles":"CCCN(C)C[C@@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"OLEULROXDBOBLY-SKPFHBQLSA-N","is_touchstone":0,"pubchem_cid":"54620273","NameAliasMer":"BRD-K00144236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00150267","pert_iname":"BRD-K00150267","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)CC[C@H]1NC(=O)Nc1cc(F)ccc1F","inchi_key":"BOSRLBMZBBTOKS-SYYKKAFVSA-N","NameAliasMer":"BRD-K00150267","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00172657","pert_iname":"BRD-K00172657","canonical_smiles":"CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1","inchi_key":"RQAOUBOGQGVTCU-QFUCXCTJSA-N","NameAliasMer":"BRD-K00172657","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00175211","pert_iname":"BRD-K00175211","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCC2)C=C[C@@H]1NC(=O)C1CC1","inchi_key":"RGLUKSSVDYQFDC-HZSPNIEDSA-N","NameAliasMer":"BRD-K00175211","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00177096","pert_iname":"BRD-K00177096","canonical_smiles":"CCCN(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"LJUASEIATGHWBE-BPYKYCOYSA-N","is_touchstone":0,"pubchem_cid":"54619430","NameAliasMer":"BRD-K00177096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00179355","pert_iname":"BRD-K00179355","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"OANCONKVZGQSHB-IULAASEQSA-N","NameAliasMer":"BRD-K00179355","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00183357","pert_iname":"BRD-K00183357","canonical_smiles":"COc1ccccc1CN1CC[C@@H]2[C@H]1c1cc(ccc1N[C@H]2CO)C#Cc1ccccc1","inchi_key":"MENQJJQMXIRPEC-WSHBGFIESA-N","NameAliasMer":"BRD-K00183357","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00185670","pert_iname":"BRD-K00185670","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"XQVZVPLVZQHPJK-XSIZLMRRSA-N","NameAliasMer":"BRD-K00185670","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00188019","pert_iname":"BRD-K00188019","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"OANCONKVZGQSHB-CDNUTCOBSA-N","NameAliasMer":"BRD-K00188019","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K00199388","pert_iname":"BRD-K00199388","canonical_smiles":"COCC(=O)N1C[C@]2(CCN(CC2)C(=O)c2ccccn2)c2c([C@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"OWXHTGNPONOMFJ-JOCHJYFZSA-N","NameAliasMer":"BRD-K00199388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00199686","pert_iname":"BRD-K00199686","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@H](CC(=O)N(C)C)O[C@H]4CO)c3c2","inchi_key":"GJVLYDQXVFQAHZ-CTZMOBNVSA-N","NameAliasMer":"BRD-K00199686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00203625","pert_iname":"BRD-K00203625","canonical_smiles":"COc1cc(OC)cc(c1)C(=O)Nc2nc[nH]n2","inchi_key":"RGKSDFUICNFMCO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"702927","chembl_id":"CHEMBL1701809","molregno":1082540,"PubChem_ID":702927,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K00203625","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00223956","pert_iname":"BRD-K00223956","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"NDGBDPWBOPYDPZ-MSYCTHLASA-N","NameAliasMer":"BRD-K00223956","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00224166","pert_iname":"BRD-K00224166","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1","inchi_key":"JLPSQBARJGYMKN-SGLNWRHMSA-N","NameAliasMer":"BRD-K00224166","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00232157","pert_iname":"BRD-K00232157","canonical_smiles":"CCC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2S(=O)(=O)CC)c1ccc(cc1)-c1ccc(C)cc1","inchi_key":"SVOCWFRBGOZTRL-FYYLOGMGSA-N","NameAliasMer":"BRD-K00232157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00233837","pert_iname":"BRD-K00233837","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@H]1[C@H]2CN(Cc3cncnc3)C[C@@H]1N2","inchi_key":"PQDQNYFYDRGGNI-JKHIJQBDSA-N","NameAliasMer":"BRD-K00233837","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00241248","pert_iname":"BRD-K00241248","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ncc(C#CCc4ccccc4)cc3C1=O","inchi_key":"FGMBKJAJBFHUEJ-RLPNJSHFSA-N","NameAliasMer":"BRD-K00241248","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00248354","pert_iname":"BRD-K00248354","canonical_smiles":"C/C=C/c1ccc2c(O[C@H](CN(C)C(=O)C3CCCCC3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"DIUXSDCPAZQGFR-XPKHAYSGSA-N","is_touchstone":0,"pubchem_cid":"54619990","NameAliasMer":"BRD-K00248354","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00248931","pert_iname":"BRD-K00248931","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCc3ccc4OCOc4c3)O[C@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"JZWHDUCFLDKMHA-MYIHVTGJSA-N","NameAliasMer":"BRD-K00248931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00256608","pert_iname":"BRD-K00256608","canonical_smiles":"CO[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO","inchi_key":"OEVRCWMHWGKQED-BSRJHKFKSA-N","is_touchstone":0,"pubchem_cid":"54649152","NameAliasMer":"BRD-K00256608","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00259552","pert_iname":"BRD-K00259552","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@@H](CO)O1)c5ccccc5","inchi_key":"HZCFRKFPOJNJBV-LZOAQGMCSA-N","NameAliasMer":"BRD-K00259552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00262440","pert_iname":"BRD-K00262440","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccc1","inchi_key":"JFYAEFCKASRCBE-GLDPYIMESA-N","NameAliasMer":"BRD-K00262440","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00262667","pert_iname":"BRD-K00262667","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","inchi_key":"IBEFNTNFDPOULD-CWFSZBLJSA-N","NameAliasMer":"BRD-K00262667","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00270349","pert_iname":"BRD-K00270349","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3c(NS(=O)(=O)C)cccc3C1=O","inchi_key":"DFZXWWYSPBEGFY-WCJKSRRJSA-N","NameAliasMer":"BRD-K00270349","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00278564","pert_iname":"BRD-K00278564","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc3ncc(C#Cc4ccccc4F)cc3C1=O","inchi_key":"SOBUUYUTYHYENZ-PBDKAQRYSA-N","NameAliasMer":"BRD-K00278564","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00289828","pert_iname":"BRD-K00289828","canonical_smiles":"CCc1cc2cc3OCOc3cc2nc1SCC(=O)OC(C)C","inchi_key":"GOYFBQRTUYKEQN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"855567","chembl_id":"CHEMBL1366279","molregno":790163,"PubChem_ID":855567,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K00289828","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00303543","pert_iname":"BRD-K00303543","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)Nc2ccccc2F)N1C(=O)CC1CC1","inchi_key":"WQLPCJKSKJLOJT-IFMALSPDSA-N","NameAliasMer":"BRD-K00303543","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00314651","pert_iname":"BRD-K00314651","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO","inchi_key":"JXWMWOXWMMUZLT-RNXOBYDBSA-N","NameAliasMer":"BRD-K00314651","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00317040","pert_iname":"BRD-K00317040","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CCN(CC4CCCCC4)CC3)n(C)c2c1","inchi_key":"NUSRPSJLLQZCNL-OAQYLSRUSA-N","NameAliasMer":"BRD-K00317040","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00342680","pert_iname":"BRD-K00342680","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H](NC(=O)c2ccc3OCOc3c2)[C@H](CO)O1","inchi_key":"OCHDOPTVTSINTO-FCEWJHQRSA-N","NameAliasMer":"BRD-K00342680","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00346458","pert_iname":"BRD-K00346458","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)NC(C)C)c1","inchi_key":"AOOMHDUDPOWWMY-WWMYMODYSA-N","NameAliasMer":"BRD-K00346458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00347265","pert_iname":"BRD-K00347265","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"MOMUNQNAFOIKEQ-GUBFDYSESA-N","NameAliasMer":"BRD-K00347265","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00347903","pert_iname":"BRD-K00347903","canonical_smiles":"CC(C)(C)S(=O)N1Cc2cc(nc(c2[C@H]1CCO)c3cccc(c3)c4cccc(F)c4)C(=O)O","inchi_key":"XTQXNAKAMABTRA-PVFJFFHYSA-N","NameAliasMer":"BRD-K00347903","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00348196","pert_iname":"BRD-K00348196","canonical_smiles":"COCC(=O)N1C[C@]2(CN(Cc3ccccc3)C2)c2c([C@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"DNCWFJGHBTUPKD-JOCHJYFZSA-N","NameAliasMer":"BRD-K00348196","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00349278","pert_iname":"BRD-K00349278","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccccc2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"XBPCNRNKOXKUQA-DFICYWPVSA-N","NameAliasMer":"BRD-K00349278","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00362189","pert_iname":"BRD-K00362189","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C1=O","inchi_key":"ZQVGKRUXDGWSCM-ILSPQUDCSA-N","is_touchstone":0,"pubchem_cid":"44618274","NameAliasMer":"BRD-K00362189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00366212","pert_iname":"BRD-K00366212","canonical_smiles":"COc1cccc2c(NCc3ccccc3)nc(nc12)N1CCOc2ccccc12","inchi_key":"IYXHYFRAECMMNU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46873819","chembl_id":"CHEMBL3696859","molregno":2030127,"PubChem_ID":46873819,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K00366212","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00381581","pert_iname":"BRD-K00381581","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"DYSXQKGXYVAXRN-HYFFOGBASA-N","is_touchstone":0,"pubchem_cid":"54649295","NameAliasMer":"BRD-K00381581","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00382464","pert_iname":"BRD-K00382464","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1","inchi_key":"VZLRHERICGIZBB-FGTMMUONSA-N","NameAliasMer":"BRD-K00382464","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00390580","pert_iname":"BRD-K00390580","canonical_smiles":"N#Cc1ccc(Oc2ccc(cc2)-c2ccccc2)cc1C#N","inchi_key":"JUGQWORCLGOHDP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"746627","NameAliasMer":"BRD-K00390580","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00391235","pert_iname":"BRD-K00391235","canonical_smiles":"CO[C@H](C(=O)N(C)C[C@H]1OCc2ccccc2-c3c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c4ccccc34)c5ccccc5","inchi_key":"ZXKFKEACMTVYCV-SNBKOBLESA-N","NameAliasMer":"BRD-K00391235","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00398667","pert_iname":"BRD-K00398667","canonical_smiles":"COCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)Cc1ccccn1","inchi_key":"NZDFGTNNLPRLOE-WIYYLYMNSA-N","NameAliasMer":"BRD-K00398667","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00403046","pert_iname":"BRD-K00403046","canonical_smiles":"Cc1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2Cc1ccccc1F","inchi_key":"QATAVEDWFPLSDE-LNWKWYTESA-N","NameAliasMer":"BRD-K00403046","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00409424","pert_iname":"BRD-K00409424","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccn2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"QSEJYNGOCYTBNI-ISJBWFOZSA-N","is_touchstone":0,"pubchem_cid":"54630686","NameAliasMer":"BRD-K00409424","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00409771","pert_iname":"BRD-K00409771","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1)C[C@]31CCN(Cc2cncnc2)CC1","inchi_key":"NTHKEABDFWNRMX-AREMUKBSSA-N","is_touchstone":0,"pubchem_cid":"60187515","chembl_id":"CHEMBL3561637","molregno":1943388,"PubChem_ID":60187515,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K00409771","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00411687","pert_iname":"BRD-K00411687","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]12","inchi_key":"KOAYSPOFMXWQDS-VSYWRSJOSA-N","NameAliasMer":"BRD-K00411687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00412766","pert_iname":"BRD-K00412766","canonical_smiles":"CN1[C@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)C1=CCCCC1)C(=O)NC1CCCC1","inchi_key":"WPJYQKYCRIBKOI-ZTCOLXNVSA-N","is_touchstone":0,"pubchem_cid":"60187786","NameAliasMer":"BRD-K00412766","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00422823","pert_iname":"BRD-K00422823","canonical_smiles":"COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(Cl)c4)cc3C(=O)N2C)O1","inchi_key":"PZXWXIAUASIELU-CUWPLCDZSA-N","NameAliasMer":"BRD-K00422823","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00429057","pert_iname":"BRD-K00429057","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"NWAOHTRJRZZISF-FMALNZMYSA-N","is_touchstone":0,"pubchem_cid":"44490923","NameAliasMer":"BRD-K00429057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00430421","pert_iname":"BRD-K00430421","canonical_smiles":"Fc1cccc(F)c1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc4ccccc4c3","inchi_key":"LLOHMBFPOYWAIL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44143154","chembl_id":"CHEMBL1725895","molregno":1106626,"PubChem_ID":44143154,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K00430421","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00431438","pert_iname":"BRD-K00431438","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"DZFCVSNNMFSZPA-DNPYRZTBSA-N","is_touchstone":0,"pubchem_cid":"54614640","NameAliasMer":"BRD-K00431438","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00434250","pert_iname":"BRD-K00434250","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)[C@H]2CCCN2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"PIMBJQHAALXIRA-BEYVDOMISA-N","NameAliasMer":"BRD-K00434250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00436546","pert_iname":"BRD-K00436546","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4ccc(cc4)c5ccccc5)O[C@@H]3CO)c2c1","inchi_key":"BRDKARYWUSDFKE-FLOWCNPBSA-N","NameAliasMer":"BRD-K00436546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00442147","pert_iname":"BRD-K00442147","canonical_smiles":"Fc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1ccccc1","inchi_key":"MMDUVFPGWUJNOE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1871033","chembl_id":"CHEMBL1270412","molregno":709654,"PubChem_ID":1871033,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K00442147","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00445923","pert_iname":"BRD-K00445923","canonical_smiles":"CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"SLHJHGLJXJFOQY-WFXMLNOXSA-N","NameAliasMer":"BRD-K00445923","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00449983","pert_iname":"BRD-K00449983","canonical_smiles":"CC=Cc1cccc(c1)-c1nc(cc2CN([C@H](CCO)c12)[S@](=O)C(C)(C)C)C(=O)NCc1ccccc1","inchi_key":"RNIGAGNWOYTJAX-FVKILAAISA-N","NameAliasMer":"BRD-K00449983","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00458136","pert_iname":"BRD-K00458136","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"INBITKGVNBCCNN-CYOUBLJMSA-N","NameAliasMer":"BRD-K00458136","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00463020","pert_iname":"BRD-K00463020","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc3ncc(C#CC4(O)CCCC4)cc3C1=O","inchi_key":"FLFHXFOLABGIIH-DCLXLUIPSA-N","NameAliasMer":"BRD-K00463020","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00468432","pert_iname":"BRD-K00468432","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@@H]2OCc3cn(CCCC(=O)N(C[C@H]2C)[C@@H](C)CO)nn3","inchi_key":"RLIRIECCVMDDQV-FGSXEWAUSA-N","NameAliasMer":"BRD-K00468432","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00472408","pert_iname":"BRD-K00472408","canonical_smiles":"CC(C)(C)S(=O)N1Cc2cc(nc(c2[C@H]1CCO)c3cccc(C#CC(C)(C)O)c3)C(=O)NCCCN4CCOCC4","inchi_key":"UFLNOMSZNUMDSV-IJEDNORESA-N","NameAliasMer":"BRD-K00472408","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00474848","pert_iname":"BRD-K00474848","canonical_smiles":"CCCNC(=O)N[C@H]1CC[C@H](CCn2cc(nn2)-c2cccc(F)c2)O[C@@H]1CO","inchi_key":"BSYBIQMXMHXRRQ-ZIFCJYIRSA-N","NameAliasMer":"BRD-K00474848","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00478394","pert_iname":"BRD-K00478394","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"DEQYHGFYIZKXEQ-BURCIIJTSA-N","NameAliasMer":"BRD-K00478394","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00480552","pert_iname":"BRD-K00480552","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)OCc4cn(CCCC1=O)nn4","inchi_key":"SYWTUHWEQAODFK-VHSZZVNMSA-N","NameAliasMer":"BRD-K00480552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00484200","pert_iname":"BRD-K00484200","canonical_smiles":"COc1ccccc1CN1[C@@H]([C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]12)C(=O)NCCc1ccncc1","inchi_key":"SNUVNVMLNYTLKH-MSNAGZIKSA-N","NameAliasMer":"BRD-K00484200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00486725","pert_iname":"BRD-K00486725","canonical_smiles":"CC(C)CNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-]","inchi_key":"ZSYSQPVEJDVQBZ-YBEMHDNGSA-N","is_touchstone":0,"pubchem_cid":"24058689","NameAliasMer":"BRD-K00486725","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00498462","pert_iname":"BRD-K00498462","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CCOCC1","inchi_key":"NPOMWXYRXNIYSA-HOIFWPIMSA-N","NameAliasMer":"BRD-K00498462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00502422","pert_iname":"BRD-K00502422","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1cccnc1","inchi_key":"GFTMAWDXPFZQQI-FUDKSRODSA-N","NameAliasMer":"BRD-K00502422","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00504156","pert_iname":"BRD-K00504156","canonical_smiles":"CCN1C[C@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(Br)cc1","inchi_key":"YPNLXOUGQFNUKR-GUTXKFCHSA-N","NameAliasMer":"BRD-K00504156","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00505809","pert_iname":"BRD-K00505809","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CNCC(=O)N12)c1ccc(cc1)C1=CCCCC1","inchi_key":"MYPHLQNYTHZFLP-ZIFCJYIRSA-N","is_touchstone":0,"pubchem_cid":"60189085","NameAliasMer":"BRD-K00505809","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00513921","pert_iname":"BRD-K00513921","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]2COc2ccc(NC(=O)Nc3ccc(C)cc3)cc2C1=O","inchi_key":"PPTVZYJXLGYDRY-DWLFOUALSA-N","NameAliasMer":"BRD-K00513921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00518397","pert_iname":"BRD-K00518397","canonical_smiles":"COc1ccc2c3c([C@H](CO)NC[C@]33CN(CC4CCOCC4)C3)n(C)c2c1","inchi_key":"DRWNTKOQDOWYNX-SFHVURJKSA-N","is_touchstone":0,"pubchem_cid":"60189912","NameAliasMer":"BRD-K00518397","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00526921","pert_iname":"BRD-K00526921","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C","inchi_key":"AMMFZKQUXZGGMQ-BVFVYWQFSA-N","NameAliasMer":"BRD-K00526921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00540336","pert_iname":"BRD-K00540336","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)Cc1ccncc1","inchi_key":"GNCMCFQFNIRUHR-XQFUHLNNSA-N","is_touchstone":0,"pubchem_cid":"54666615","NameAliasMer":"BRD-K00540336","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00541156","pert_iname":"BRD-K00541156","canonical_smiles":"Cc1ccc(CSc2nnc(o2)c3cccc4ccccc34)cc1","inchi_key":"PINBWMLMZRNADP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142075","chembl_id":"CHEMBL1592644","molregno":1016528,"PubChem_ID":44142075,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K00541156","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00541818","pert_iname":"BRD-K00541818","canonical_smiles":"CC=Cc1cccc(c1)-c1nc(cc2CN([C@@H](CCO)c12)[S@@](=O)C(C)(C)C)C(=O)NCc1ccccc1","inchi_key":"RNIGAGNWOYTJAX-SDNWWYRDSA-N","NameAliasMer":"BRD-K00541818","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00544996","pert_iname":"BRD-K00544996","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2CCC2)C=C[C@@H]1NC(=O)C1CC1","inchi_key":"RGLUKSSVDYQFDC-RDBSUJKOSA-N","NameAliasMer":"BRD-K00544996","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00547540","pert_iname":"BRD-K00547540","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"XAIVFDZMYNDCMN-HQKZVIGLSA-N","NameAliasMer":"BRD-K00547540","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00549770","pert_iname":"BRD-K00549770","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)NC[C@@H]1C","inchi_key":"BIFUFKYMXIZDEA-CKJXQJPGSA-N","NameAliasMer":"BRD-K00549770","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00549983","pert_iname":"BRD-K00549983","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1","inchi_key":"AEYAMMVRWLJFNH-MXEMCNAFSA-N","NameAliasMer":"BRD-K00549983","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00550058","pert_iname":"BRD-K00550058","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cc(F)ccc1F)C[C@]31CCN(CC1)C(=O)CN(C)C","inchi_key":"GQQZXCYXCIWXIH-XMMPIXPASA-N","NameAliasMer":"BRD-K00550058","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00551481","pert_iname":"BRD-K00551481","canonical_smiles":"Cc1cc(nn1CC(=O)n2nc(C)c(Cl)c2C)[N+](=O)[O-]","inchi_key":"AJZFMCZGELWDEQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1257352","NameAliasMer":"BRD-K00551481","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00555438","pert_iname":"BRD-K00555438","canonical_smiles":"O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)c3cc(nc4ccccc34)c5ccccc5","inchi_key":"HMTRBVUBZDRDQO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1582687","chembl_id":"CHEMBL1534425","molregno":958309,"PubChem_ID":1582687,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K00555438","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00566471","pert_iname":"BRD-K00566471","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C","inchi_key":"PDYFFKDIVHOONQ-CJYOKPGZSA-N","NameAliasMer":"BRD-K00566471","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00568440","pert_iname":"BRD-K00568440","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(Cc3ccccn3)CCCCN12)c1ccc(Br)cc1","inchi_key":"HJWSQNVGAXLPTC-QHAWAJNXSA-N","NameAliasMer":"BRD-K00568440","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00575273","pert_iname":"BRD-K00575273","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2CCCCC2)C=C[C@@H]1NS(=O)(=O)c1ccc(F)cc1","inchi_key":"VZTWMEPVNSFWIB-NEWSRXKRSA-N","NameAliasMer":"BRD-K00575273","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00575615","pert_iname":"BRD-K00575615","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"QARSUPNDRVVANH-PMAPCBKXSA-N","NameAliasMer":"BRD-K00575615","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00585841","pert_iname":"BRD-K00585841","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)C(=O)Cc1ccccc1","inchi_key":"SRCIAGAERCUWJC-ZUQZZMKOSA-N","NameAliasMer":"BRD-K00585841","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00586388","pert_iname":"BRD-K00586388","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"HPPNONYMLIWSNI-MTPWMDRRSA-N","NameAliasMer":"BRD-K00586388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00596555","pert_iname":"BRD-K00596555","canonical_smiles":"CCCNC(=O)N1C[C@@]2(C1)CN(Cc1ccc(F)cc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"WUJMIKHUVFPYKN-JOCHJYFZSA-N","NameAliasMer":"BRD-K00596555","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00596708","pert_iname":"BRD-K00596708","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@@H]2COc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","inchi_key":"JZQJXXSKGFWMTL-IKQRCTNISA-N","NameAliasMer":"BRD-K00596708","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00598313","pert_iname":"BRD-K00598313","canonical_smiles":"COCCNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NS(=O)(=O)c4ccccc4)cc23)[C@H](CO)O1","inchi_key":"GQLDDSCVBIFPRR-ZLTNCQPASA-N","NameAliasMer":"BRD-K00598313","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00600835","pert_iname":"BRD-K00600835","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C1=O","inchi_key":"STYUMYTXFXXJJW-UMLQYNHOSA-N","is_touchstone":0,"pubchem_cid":"44617761","NameAliasMer":"BRD-K00600835","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K00689442","pert_iname":"BRD-K00689442","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)NC4CCCCC4)cc3CC(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"VLYSFBPSHIXFSY-JWUQWVJQSA-N","NameAliasMer":"BRD-K00689442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00692337","pert_iname":"BRD-K00692337","canonical_smiles":"OC[C@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)c2ccncc2)N1C(=O)CC1CC1","inchi_key":"JHGBJZJGBUIJRW-PZJWPPBQSA-N","NameAliasMer":"BRD-K00692337","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00695053","pert_iname":"BRD-K00695053","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)CC2CC2)[C@H](CO)O1","inchi_key":"VPHPWASIVZFRRJ-NEWSRXKRSA-N","NameAliasMer":"BRD-K00695053","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K00715257","pert_iname":"BRD-K00715257","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(CC2CCCC2)CC1)C(=O)CN1CCOCC1","inchi_key":"NEXKXEQOOLRNQD-RUZDIDTESA-N","NameAliasMer":"BRD-K00715257","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00740489","pert_iname":"BRD-K00740489","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccn2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"WYDHQCWIOCTAOJ-HJBWUJCXSA-N","NameAliasMer":"BRD-K00740489","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00754679","pert_iname":"BRD-K00754679","canonical_smiles":"CN1CCN(CC1)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N1CC1CC1","inchi_key":"NKEKVCULWNFMKR-YXPKMTABSA-N","NameAliasMer":"BRD-K00754679","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K00766524","pert_iname":"BRD-K00766524","canonical_smiles":"COc1ccc(cc1)-c1ccc2[C@H]3[C@H]([C@H](CO)[C@@H](Cn2c1=O)N3C)C(=O)Nc1ccccc1","inchi_key":"NFYJHTUTLOTQBL-AZOUXBGGSA-N","NameAliasMer":"BRD-K00766524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00799745","pert_iname":"BRD-K00799745","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)Oc3cc(ccc3S1(=O)=O)c4cccc(C#N)c4","inchi_key":"PCKDIUISIKHUJW-MHPIHPPYSA-N","is_touchstone":0,"pubchem_cid":"54618981","NameAliasMer":"BRD-K00799745","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00801367","pert_iname":"BRD-K00801367","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc4ccc(NC(=O)Cc5ccccc5)cc4C1=O","inchi_key":"PGWILGQCTOMTBZ-WOGZVKCMSA-N","NameAliasMer":"BRD-K00801367","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00801770","pert_iname":"BRD-K00801770","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)Cc2ccccn2)C=C1)c1ccccc1","inchi_key":"GWEQQAXOIQTOQH-QYRPDUKASA-N","NameAliasMer":"BRD-K00801770","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00812396","pert_iname":"BRD-K00812396","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@@H]2COc2ccc(NC(=O)Nc3cccc(C)c3)cc2C1=O","inchi_key":"SECMWWJMRQEFAV-RXWNPYQGSA-N","NameAliasMer":"BRD-K00812396","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00816125","pert_iname":"BRD-K00816125","canonical_smiles":"CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1","inchi_key":"CVKUXGCCCXQKFR-YVWKXTFCSA-N","is_touchstone":0,"pubchem_cid":"54654898","NameAliasMer":"BRD-K00816125","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00816165","pert_iname":"BRD-K00816165","canonical_smiles":"C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4","inchi_key":"OTTWGPCKOVYEPD-FWEHEUNISA-O","is_touchstone":0,"pubchem_cid":"24868992","NameAliasMer":"BRD-K00816165","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K00818202","pert_iname":"BRD-K00818202","canonical_smiles":"CCS(=O)(=O)N1C[C@@]2(C1)CN(CC1CCOCC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C","inchi_key":"OFAKGSYCSOXBPH-NRFANRHFSA-N","NameAliasMer":"BRD-K00818202","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K00835201","pert_iname":"BRD-K00835201","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)C3CC3)cc2CC1=O","inchi_key":"DQZQMUYWPNMKBM-SXGZJXTBSA-N","is_touchstone":0,"pubchem_cid":"44491974","NameAliasMer":"BRD-K00835201","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00842536","pert_iname":"BRD-K00842536","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CCCCN12)S(=O)(=O)c1cccs1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"DTWGTGRILLYOKN-WUBBLUHPSA-N","NameAliasMer":"BRD-K00842536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00845702","pert_iname":"BRD-K00845702","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)C(=O)CN1CCOCC1","inchi_key":"JHJKTHBCWFMANP-XNFHSKHFSA-N","NameAliasMer":"BRD-K00845702","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00846846","pert_iname":"BRD-K00846846","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCc2cn(CCCC1=O)nn2","inchi_key":"WAHUPRWPWKVPJH-YCPHGPKFSA-N","NameAliasMer":"BRD-K00846846","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00846914","pert_iname":"BRD-K00846914","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)S(C)(=O)=O","inchi_key":"IMRBVWRRZLZKRA-DYXWJJEUSA-N","NameAliasMer":"BRD-K00846914","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K00859238","pert_iname":"BRD-K00859238","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CC(=O)N12)S(=O)(=O)c1cccc(F)c1)c1ccc(cc1)C1=CCCC1","inchi_key":"DKXZRNXCWOKGFW-AOHZBQACSA-N","is_touchstone":0,"pubchem_cid":"60190969","NameAliasMer":"BRD-K00859238","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00863274","pert_iname":"BRD-K00863274","canonical_smiles":"COc1ccccc1CN(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@H]2C)[C@H](C)CO)nn3","inchi_key":"AIDUMHXRFRBIIP-DNVFCKCGSA-N","NameAliasMer":"BRD-K00863274","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00863322","pert_iname":"BRD-K00863322","canonical_smiles":"Clc1ccc(cc1)C(=O)OCC#CCSc2nnc(o2)c3cccc4ccccc34","inchi_key":"ARXGQLDPZZWOCY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4675130","chembl_id":"CHEMBL1271322","molregno":710573,"PubChem_ID":4675130,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K00863322","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00865615","pert_iname":"BRD-K00865615","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@H]4[C@H](C[C@@H](CC(=O)NCCc5ccccc5)O[C@H]4CO)c3c2","inchi_key":"AJAMEWYBAUQISK-ZVYONWCNSA-N","NameAliasMer":"BRD-K00865615","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K00868395","pert_iname":"BRD-K00868395","canonical_smiles":"C[C@@H](O)C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C[C@H]12)C(=O)c1ccc2OCOc2c1","inchi_key":"UELXIDKHDZHDNE-HATPXFROSA-N","NameAliasMer":"BRD-K00868395","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K00892322","pert_iname":"BRD-K00892322","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)N4CCCCC4)O[C@H]3CO)c2c1","inchi_key":"MRLAOALNSBFOMY-IRLNJFMJSA-N","NameAliasMer":"BRD-K00892322","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K00910650","pert_iname":"BRD-K00910650","canonical_smiles":"COc1cc(C=CC(=O)c2ccccc2)cc(OC)c1OC","inchi_key":"MFDFEQQOFGIZAS-MDZDMXLPSA-N","is_touchstone":0,"pubchem_cid":"5712112","chembl_id":"CHEMBL61592","molregno":92150,"PubChem_ID":5712112,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K00910650","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00913793","pert_iname":"BRD-K00913793","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCc2cn(CCCC1=O)nn2","inchi_key":"CMMUKIKJYLMGMW-BFYDXBDKSA-N","NameAliasMer":"BRD-K00913793","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00918977","pert_iname":"BRD-K00918977","canonical_smiles":"CCCNC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@H]12","inchi_key":"WWAGOAOIMIOBRQ-URYYLNOGSA-N","NameAliasMer":"BRD-K00918977","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00925050","pert_iname":"BRD-K00925050","canonical_smiles":"OC(=O)c1ccc(cc1)-c1nn2c(nc(cc2=O)N2CCNCC2)s1","inchi_key":"MIENEUCYIXGSHE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44820647","chembl_id":"CHEMBL1395650","molregno":819534,"PubChem_ID":44820647,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K00925050","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00927991","pert_iname":"BRD-K00927991","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C)C[C@@H]1C","inchi_key":"AADVJQLQUVDEBP-TWOQFEAHSA-N","NameAliasMer":"BRD-K00927991","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00930335","pert_iname":"BRD-K00930335","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"RCQCJVVJEHACDL-SXDGJLEOSA-N","NameAliasMer":"BRD-K00930335","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00935206","pert_iname":"BRD-K00935206","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34)[C@@H](CO)O2","inchi_key":"SYQUHMCSVCULSJ-AUPUHMMDSA-N","NameAliasMer":"BRD-K00935206","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00944562","pert_iname":"BRD-K00944562","canonical_smiles":"OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5","inchi_key":"TYNOVKAISQAATB-NYDCQLBNSA-N","is_touchstone":0,"pubchem_cid":"23777636","NameAliasMer":"BRD-K00944562","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00946569","pert_iname":"BRD-K00946569","canonical_smiles":"COc1ccc(cc1)-c1cn(CC[C@@H]2CC[C@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)nn1","inchi_key":"CTEVGNUGMCZMIF-WPFOTENUSA-N","NameAliasMer":"BRD-K00946569","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K01037390","pert_iname":"BRD-K01037390","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(Cc2cncnc2)CC1)C(=O)CN(C)C","inchi_key":"RSQDMSKKYVUBIP-QFIPXVFZSA-N","NameAliasMer":"BRD-K01037390","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K01091374","pert_iname":"BRD-K01091374","canonical_smiles":"OC[C@H]1N(Cc2ccccn2)C2(CN(C(=O)CC3CC3)C2)[C@@H]1c1ccccc1","inchi_key":"WUXVANVITFJQQY-IFMALSPDSA-N","NameAliasMer":"BRD-K01091374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01093405","pert_iname":"BRD-K01093405","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"FWFWXVPGFYLMOP-FCSDHKMCSA-N","is_touchstone":0,"pubchem_cid":"54616180","NameAliasMer":"BRD-K01093405","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K01125214","pert_iname":"BRD-K01125214","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)S(=O)(=O)c1ccccc1","inchi_key":"GMPJODBFNFLBBI-YBZPDRTJSA-N","NameAliasMer":"BRD-K01125214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01140360","pert_iname":"BRD-K01140360","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)Cc3ccc(cc3)c4ccccc4)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"KRCYYDXJFSFYMC-JLELKNTQSA-N","NameAliasMer":"BRD-K01140360","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K01187795","pert_iname":"BRD-K01187795","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCc3cnnn3CCCC1=O","inchi_key":"WMEBRZUCENJNIY-WFXMLNOXSA-N","NameAliasMer":"BRD-K01187795","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01193369","pert_iname":"BRD-K01193369","canonical_smiles":"CCCNC(=O)N1C[C@]2(CN(Cc3cccc(F)c3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO","inchi_key":"WLJAXZCEIQXDRN-JOCHJYFZSA-N","NameAliasMer":"BRD-K01193369","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01202062","pert_iname":"BRD-K01202062","canonical_smiles":"O[C@H]1CN[C@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]2COC1","inchi_key":"RNNHPDFMCSWFHC-LUKYLMHMSA-N","NameAliasMer":"BRD-K01202062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01204681","pert_iname":"BRD-K01204681","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc3ncc(cc3C1=O)c4cccc(C#N)c4","inchi_key":"JPQXACXLPZYWDI-MHPIHPPYSA-N","NameAliasMer":"BRD-K01204681","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01208204","pert_iname":"BRD-K01208204","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"OISGRMDYSXSLAB-QTLCSOKXSA-N","NameAliasMer":"BRD-K01208204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01211710","pert_iname":"BRD-K01211710","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)NCC5CC5)O[C@@H]4CO)c3c2","inchi_key":"UYFCGOQSYKFWAJ-VTBBIAPYSA-N","NameAliasMer":"BRD-K01211710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01214267","pert_iname":"BRD-K01214267","canonical_smiles":"CCCNC(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1ccccc1C","inchi_key":"FHCHSUYKGBLCHD-AERCQKQUSA-N","NameAliasMer":"BRD-K01214267","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01221769","pert_iname":"BRD-K01221769","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@@H]2COc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","inchi_key":"JZQJXXSKGFWMTL-MCXWQWDOSA-N","NameAliasMer":"BRD-K01221769","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K01229043","pert_iname":"BRD-K01229043","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O","inchi_key":"RYXOQQNEEVIEQP-KFDHSVMUSA-N","is_touchstone":0,"pubchem_cid":"44202844","chembl_id":"CHEMBL1713277","molregno":1094008,"PubChem_ID":44202844,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K01229043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01241136","pert_iname":"BRD-K01241136","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@H](NC(=O)Nc2c(C)noc2C)[C@@H](CO)O1","inchi_key":"ZKSUBHWMVQQNNI-HRCADAONSA-N","NameAliasMer":"BRD-K01241136","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01245760","pert_iname":"BRD-K01245760","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCC(F)(F)F)O[C@@H]2COc2ccc(NC(=O)c3ccccc3Cl)cc2C1=O","inchi_key":"KEGRQPVLAXHQPZ-QFIXIFRTSA-N","NameAliasMer":"BRD-K01245760","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01248935","pert_iname":"BRD-K01248935","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4ccc5OCOc5c4)O[C@H]3CO)c2c1","inchi_key":"ZGEAGHWTKPKCOK-YCJKLMQJSA-N","NameAliasMer":"BRD-K01248935","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01251033","pert_iname":"BRD-K01251033","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"ZNXYRHHWSDGXHP-YPCDYVTLSA-N","is_touchstone":0,"pubchem_cid":"54619651","NameAliasMer":"BRD-K01251033","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01275558","pert_iname":"BRD-K01275558","canonical_smiles":"OC[C@@H]1N[C@@H](CNC(=O)C2CCCC2)[C@@H]1c1ccccc1","inchi_key":"GKCBGAKXGFCFTF-JYJNAYRXSA-N","NameAliasMer":"BRD-K01275558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01282863","pert_iname":"BRD-K01282863","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"JMPHEZKYQLUQMM-HRGDABNKSA-N","is_touchstone":0,"pubchem_cid":"44494440","NameAliasMer":"BRD-K01282863","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01284917","pert_iname":"BRD-K01284917","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)c1ccc(F)cc1","inchi_key":"OZIBRDAYFOJMNO-UAVUOLJFSA-N","NameAliasMer":"BRD-K01284917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01289045","pert_iname":"BRD-K01289045","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCCN2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"QNPXTRYBNJAKIP-HDYVOGQZSA-N","NameAliasMer":"BRD-K01289045","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01310096","pert_iname":"BRD-K01310096","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NC4CCCCC4)O[C@H]3CO)c2c1","inchi_key":"KRQAAGOFZVBHDO-JBIZMDSKSA-N","NameAliasMer":"BRD-K01310096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01312966","pert_iname":"BRD-K01312966","canonical_smiles":"CN(C)CC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(CC3CC3)C[C@@H]12","inchi_key":"UFBMXAGIJLNIBJ-RBZQAINGSA-N","is_touchstone":0,"pubchem_cid":"54669307","NameAliasMer":"BRD-K01312966","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01316590","pert_iname":"BRD-K01316590","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO","inchi_key":"VHNINRJVEBHVBF-IXDOHACOSA-N","NameAliasMer":"BRD-K01316590","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01317665","pert_iname":"BRD-K01317665","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)NC(C)C)c1","inchi_key":"AOOMHDUDPOWWMY-LZJOCLMNSA-N","NameAliasMer":"BRD-K01317665","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01326303","pert_iname":"BRD-K01326303","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)NC5CCCC5)cc34","inchi_key":"GFIPGJIGSRXJBU-UYLMIGBBSA-N","NameAliasMer":"BRD-K01326303","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01329157","pert_iname":"BRD-K01329157","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)Cc3ccncc3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"YBLKRDGTGIUFGT-UBRKHCEVSA-N","NameAliasMer":"BRD-K01329157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01333970","pert_iname":"BRD-K01333970","canonical_smiles":"C(Nc1ccnc(n1)-c1ccc2OCOc2c1)c1cccnc1","inchi_key":"QNQZGEQPXVSUOZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138066","NameAliasMer":"BRD-K01333970","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01335229","pert_iname":"BRD-K01335229","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C","inchi_key":"UHUINQXCHIPGNT-SAHWJRBASA-N","NameAliasMer":"BRD-K01335229","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01335708","pert_iname":"BRD-K01335708","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCc2ccccc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"XBPCNRNKOXKUQA-GRTAZNFBSA-N","NameAliasMer":"BRD-K01335708","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01348631","pert_iname":"BRD-K01348631","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)C(=O)Nc3cccc4ccccc34)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"KYHZFTDIMWCHFE-GTNJKRJXSA-N","NameAliasMer":"BRD-K01348631","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01352631","pert_iname":"BRD-K01352631","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccncc2)CC[C@@H]1NC(=O)Cc1ccccn1","inchi_key":"GUCCOCGWZUYAMY-HSALFYBXSA-N","NameAliasMer":"BRD-K01352631","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01355066","pert_iname":"BRD-K01355066","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc3cc(C#CC4CCCC4)ccc3S1(=O)=O","inchi_key":"GVDJVSBPXRZCOM-SWYRRKHMSA-N","NameAliasMer":"BRD-K01355066","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01359264","pert_iname":"BRD-K01359264","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)CN(C)C)cc34)[C@H](CO)O2","inchi_key":"YCZDHCVCWSKGTE-ZCXMQSQVSA-N","NameAliasMer":"BRD-K01359264","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01373529","pert_iname":"BRD-K01373529","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccncc3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"AICRRUIGWBNRBB-AXHZCLLHSA-N","NameAliasMer":"BRD-K01373529","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01383339","pert_iname":"BRD-K01383339","canonical_smiles":"COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CCC(F)(F)F)O1","inchi_key":"NGKDTDLAKVOKMV-FVCCEPFGSA-N","NameAliasMer":"BRD-K01383339","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01389427","pert_iname":"BRD-K01389427","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"ZCWFLIQXFDCFQH-KYFCECMNSA-N","NameAliasMer":"BRD-K01389427","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01404579","pert_iname":"BRD-K01404579","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O","inchi_key":"HICHWNNNCJDVID-OFKKAEEBSA-N","NameAliasMer":"BRD-K01404579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01405464","pert_iname":"BRD-K01405464","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)c1ccccn1","inchi_key":"ICZJHRYDJKYLQD-LLJLJFOGSA-N","NameAliasMer":"BRD-K01405464","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01409647","pert_iname":"BRD-K01409647","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1CCCCN2[C@H](CO)[C@H]([C@@H]2C1)c1ccc(cc1)C=CC","inchi_key":"YCMWBXHYJYTYML-NNIYMCPPSA-N","NameAliasMer":"BRD-K01409647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01425313","pert_iname":"BRD-K01425313","canonical_smiles":"OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9","inchi_key":"DEKIJPKQVLBTGQ-AEWJWUJOSA-N","is_touchstone":0,"pubchem_cid":"6729586","NameAliasMer":"BRD-K01425313","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01425431","pert_iname":"BRD-K01425431","canonical_smiles":"N#Cc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H]2CN(Cc3ccccc3)C[C@@H]1N2","inchi_key":"PFLFSFGZCCVWHJ-QEIWAGNOSA-N","is_touchstone":0,"pubchem_cid":"60185110","NameAliasMer":"BRD-K01425431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01427177","pert_iname":"BRD-K01427177","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"DZFCVSNNMFSZPA-MLWROCFZSA-N","is_touchstone":0,"pubchem_cid":"44617549","NameAliasMer":"BRD-K01427177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01435720","pert_iname":"BRD-K01435720","canonical_smiles":"CO[C@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO","inchi_key":"OEVRCWMHWGKQED-YZZKKUAISA-N","NameAliasMer":"BRD-K01435720","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01448700","pert_iname":"BRD-K01448700","canonical_smiles":"COc1cc(CN2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(cc2)-c2ccncc2)cc(OC)c1","inchi_key":"IBUGMZNJZNREHW-LNWKWYTESA-N","is_touchstone":0,"pubchem_cid":"60185468","NameAliasMer":"BRD-K01448700","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01463627","pert_iname":"BRD-K01463627","canonical_smiles":"COc1ccccc1C#Cc2ccc3c(O[C@H](CN(C)Cc4cccnc4)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c2","inchi_key":"AWBBMFXXCINDIY-SBZVUBOMSA-N","NameAliasMer":"BRD-K01463627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01477275","pert_iname":"BRD-K01477275","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)C3CCOCC3)c3ccccc23)N1Cc1ccc(Cl)cc1","inchi_key":"KGAZZJOVSJKWCZ-YTFSRNRJSA-N","is_touchstone":0,"pubchem_cid":"54652514","NameAliasMer":"BRD-K01477275","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01478916","pert_iname":"BRD-K01478916","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1ccccc1F)C(=O)N1CCOCC1","inchi_key":"WDBGCMALGZQRLR-BNCXPCJNSA-N","NameAliasMer":"BRD-K01478916","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01490356","pert_iname":"BRD-K01490356","canonical_smiles":"CC(C)(C)S(=O)N1Cc2cc(nc(c2[C@@H]1CCO)c3cccc(c3)c4cc5ccccc5o4)C(=O)O","inchi_key":"WYZIXXCOOAVGGW-SABIYNJPSA-N","NameAliasMer":"BRD-K01490356","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01497006","pert_iname":"BRD-K01497006","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)Nc1cc(F)ccc1F","inchi_key":"TZMUHRKRDKHYRQ-VDKIKQQVSA-N","NameAliasMer":"BRD-K01497006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01497355","pert_iname":"BRD-K01497355","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"UVSCGJDGVAXROK-IQRSPBMWSA-N","is_touchstone":0,"pubchem_cid":"49843384","NameAliasMer":"BRD-K01497355","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01520595","pert_iname":"BRD-K01520595","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCc3ccccc3C2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)Nc6ccc(cc6)C(F)(F)F)cc45","inchi_key":"HHNPVBFCYHNCMG-HGAMEBRSSA-N","NameAliasMer":"BRD-K01520595","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01520647","pert_iname":"BRD-K01520647","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]([C@H]1C(=O)N1CCOCC1)N2Cc1cccnc1","inchi_key":"UHLPFNSCOMKACG-BPHNFWMXSA-N","NameAliasMer":"BRD-K01520647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01523435","pert_iname":"BRD-K01523435","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(Cc3ccccc3F)C2)N1C(=O)CC1CC1","inchi_key":"OTEBBRBEWVHQRM-FYYLOGMGSA-N","NameAliasMer":"BRD-K01523435","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01528688","pert_iname":"BRD-K01528688","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C1=O","inchi_key":"IOGICXGLCRDSGV-RLNGHDNASA-N","is_touchstone":0,"pubchem_cid":"44616530","NameAliasMer":"BRD-K01528688","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01547088","pert_iname":"BRD-K01547088","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C","inchi_key":"VPVAZUBGKWFEKV-HOIFWPIMSA-N","NameAliasMer":"BRD-K01547088","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01547285","pert_iname":"BRD-K01547285","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1","inchi_key":"CDAYNQARGBNMSE-YVWKXTFCSA-N","NameAliasMer":"BRD-K01547285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01556781","pert_iname":"BRD-K01556781","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc3cc(C#CC4CC4)ccc3S1(=O)=O","inchi_key":"VIOYSSVCFLGZJY-CEYNDMKZSA-N","NameAliasMer":"BRD-K01556781","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01558205","pert_iname":"BRD-K01558205","canonical_smiles":"CCC(=O)NC[C@@H]1[C@@H]([C@@H](CO)N1C(=O)C1CCC1)c1ccccc1","inchi_key":"USKATFAIQYPQIB-NUJGCVRESA-N","NameAliasMer":"BRD-K01558205","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01566563","pert_iname":"BRD-K01566563","canonical_smiles":"CCCNC(=O)N1C[C@]2(CCN(CC2)S(=O)(=O)c2ccccc2)c2c([C@@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"MKPFNOFVGQTMAY-DEOSSOPVSA-N","NameAliasMer":"BRD-K01566563","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01568615","pert_iname":"BRD-K01568615","canonical_smiles":"CCNC(=O)c1cc2CN([C@H](CCO)c2c(n1)-c1cccc(c1)-c1cccc(c1)C(=O)N(C)C)[S@](=O)C(C)(C)C","inchi_key":"TYBSUWGSJMEJTO-ZCQGCHJCSA-N","NameAliasMer":"BRD-K01568615","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01570637","pert_iname":"BRD-K01570637","canonical_smiles":"CCS(=O)(=O)N1[C@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"FWARPLPHHGVTHJ-OTWHNJEPSA-N","NameAliasMer":"BRD-K01570637","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01572707","pert_iname":"BRD-K01572707","canonical_smiles":"CC(C)c1cn(CC[C@@H]2CC[C@H](NC(=O)C3CC3)[C@@H](CO)O2)nn1","inchi_key":"TWVDNKQJDYICCW-OFQRWUPVSA-N","NameAliasMer":"BRD-K01572707","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01573538","pert_iname":"BRD-K01573538","canonical_smiles":"COc1ccccc1c2cnc3O[C@H](CN(C)CC4CCOCC4)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2","inchi_key":"BVGZNQUUZDWJPB-OUDXUNEISA-N","is_touchstone":0,"pubchem_cid":"54618222","NameAliasMer":"BRD-K01573538","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01575212","pert_iname":"BRD-K01575212","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"UAWGSLKNHZLEPQ-DMWANLOXSA-N","is_touchstone":0,"pubchem_cid":"54625692","NameAliasMer":"BRD-K01575212","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01576758","pert_iname":"BRD-K01576758","canonical_smiles":"COc1ccc(cc1)C(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2Cc2ccc(Cl)cc2)c2ccccc12","inchi_key":"JBDQNBWFIJYPAM-DSITVLBTSA-N","NameAliasMer":"BRD-K01576758","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01591707","pert_iname":"BRD-K01591707","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCc3cnnn3CCCC1=O","inchi_key":"DMKVVNQLOZTLAB-FGSXEWAUSA-N","is_touchstone":0,"pubchem_cid":"44494083","chembl_id":"CHEMBL2359366","molregno":1536555,"PubChem_ID":44494083,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K01591707","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01594626","pert_iname":"BRD-K01594626","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1cncnc1)C(=O)NCc1ccccc1F","inchi_key":"YBJDMCPYPJWKRF-JNGYJVBXSA-N","NameAliasMer":"BRD-K01594626","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01594666","pert_iname":"BRD-K01594666","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2cccc3ccccc23)OCc4cn(CCCC1=O)nn4","inchi_key":"SUQKGVARFDJMIR-FHAGJXEFSA-N","NameAliasMer":"BRD-K01594666","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01594737","pert_iname":"BRD-K01594737","canonical_smiles":"COc1ccccc1C#Cc1ccc(cc1)[C@H]1[C@H](CO)N([C@@H]1C#N)C(=O)C1CC1","inchi_key":"VFHDDKSZNLSDOB-FUPPJEDESA-N","NameAliasMer":"BRD-K01594737","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01594854","pert_iname":"BRD-K01594854","canonical_smiles":"COC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccccc4)cc23)[C@H](CO)O1","inchi_key":"BVQWYDMOVFWUGX-WRGRXTPVSA-N","NameAliasMer":"BRD-K01594854","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01595245","pert_iname":"BRD-K01595245","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"KBNILDCQMNAARZ-UDCNLSRBSA-N","NameAliasMer":"BRD-K01595245","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01602319","pert_iname":"BRD-K01602319","canonical_smiles":"NC(=O)c1ccccc1Nc2nc(NCCO)nc(n2)N3CCCC3","inchi_key":"BBCGTOKEVOZERW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24747156","chembl_id":"CHEMBL237349","molregno":398927,"PubChem_ID":24747156,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K01602319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01604266","pert_iname":"BRD-K01604266","canonical_smiles":"CCCN(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO)c3cccc(F)c3","inchi_key":"BJNIKYIOOVPCTN-IEGUWTFLSA-N","NameAliasMer":"BRD-K01604266","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01604352","pert_iname":"BRD-K01604352","canonical_smiles":"CCN(C[C@@H]1[C@H]([C@H](CO)N1C(C)=O)c1ccc(cc1)-c1cccnc1)C(C)=O","inchi_key":"AHPRIPWQPCWYIR-BHIFYINESA-N","NameAliasMer":"BRD-K01604352","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01605959","pert_iname":"BRD-K01605959","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)CCN4CCOCC4)cc3C1=O","inchi_key":"MBYSPZBDJUJKKO-BALWLHIASA-N","NameAliasMer":"BRD-K01605959","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01607762","pert_iname":"BRD-K01607762","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]2N(CC2CCOCC2)C1","inchi_key":"NCINSYYDRJCYKJ-HAGHYFMRSA-N","NameAliasMer":"BRD-K01607762","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01608965","pert_iname":"BRD-K01608965","canonical_smiles":"CCc1cnc(s1)N1[C@H](CO)[C@@H]([C@@H]1C#N)c1ccc(cc1)C1=CCCCC1","inchi_key":"DBVJKEGLTFFIFT-PWRODBHTSA-N","is_touchstone":0,"pubchem_cid":"54650151","NameAliasMer":"BRD-K01608965","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01614657","pert_iname":"BRD-K01614657","canonical_smiles":"COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(C)c4c3cc(C)cc4Br","inchi_key":"SUBGWCBFFPRODX-HFONSACISA-N","is_touchstone":0,"pubchem_cid":"24869085","NameAliasMer":"BRD-K01614657","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01615174","pert_iname":"BRD-K01615174","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"XCDXHIWIDBQVIT-NUNJUMJCSA-N","is_touchstone":0,"pubchem_cid":"44617175","NameAliasMer":"BRD-K01615174","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01615361","pert_iname":"BRD-K01615361","canonical_smiles":"CN1[C@@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)-c1cccc(F)c1)C(=O)c1ccccc1F","inchi_key":"GKEXEEJLCYEBRL-OPXMRZJTSA-N","NameAliasMer":"BRD-K01615361","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01619611","pert_iname":"BRD-K01619611","canonical_smiles":"CCCC#Cc1ccc2c(O[C@H](CN(C)C(=O)Nc3ccccc3F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"ZRJLNIRQYSTGIF-ZYLNGJIFSA-N","NameAliasMer":"BRD-K01619611","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01624114","pert_iname":"BRD-K01624114","canonical_smiles":"COCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H]1C)OC","inchi_key":"ALCDIEWMKTXBKO-DOXZYTNZSA-N","NameAliasMer":"BRD-K01624114","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01626010","pert_iname":"BRD-K01626010","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)NC[C@H]1C","inchi_key":"KJNJKXAQFIYZGQ-GTQRCTGISA-N","NameAliasMer":"BRD-K01626010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01626580","pert_iname":"BRD-K01626580","canonical_smiles":"COCC(=O)N1[C@@H](CO)[C@@H]([C@@H]1CNC(=O)c1ccccn1)c1ccccc1","inchi_key":"GTTXVUOBMUATPQ-JENIJYKNSA-N","NameAliasMer":"BRD-K01626580","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01632787","pert_iname":"BRD-K01632787","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34","inchi_key":"SGAJFFANPLXWDT-OLTCJGHMSA-N","NameAliasMer":"BRD-K01632787","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01651394","pert_iname":"BRD-K01651394","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc3ncc(/C=C/c4ccccc4)cc3C1=O","inchi_key":"FQANFRRZYSNNGV-FANHLJFXSA-N","NameAliasMer":"BRD-K01651394","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01658702","pert_iname":"BRD-K01658702","canonical_smiles":"Cc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H]2CN(Cc3cccc(F)c3)C[C@@H]1N2","inchi_key":"WHPSFYUBLFYTTM-QEIWAGNOSA-N","NameAliasMer":"BRD-K01658702","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01676918","pert_iname":"BRD-K01676918","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)OCc3cn(CCCC1=O)nn3","inchi_key":"HEIBNMHSSNMFIU-RVKKMQEKSA-N","NameAliasMer":"BRD-K01676918","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01678149","pert_iname":"BRD-K01678149","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"JCVAFPCEYZSYDX-ZVJSOJQNSA-N","is_touchstone":0,"pubchem_cid":"54614646","NameAliasMer":"BRD-K01678149","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01691627","pert_iname":"BRD-K01691627","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccnc(c2)N3CCOCC3)OCc4ccccc4-c5ccccc5C1=O","inchi_key":"IOQJCBWFRPGQBJ-BBANNHEPSA-N","NameAliasMer":"BRD-K01691627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01700755","pert_iname":"BRD-K01700755","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)C)OCc2cn(CCCC1=O)nn2","inchi_key":"PUHFBKBPROGAIN-LZWOXQAQSA-N","NameAliasMer":"BRD-K01700755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01711704","pert_iname":"BRD-K01711704","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)CC[C@H]1NC(=O)c1ccc2OCOc2c1","inchi_key":"IKYPBPDRSBKALY-FKCDAAJZSA-N","NameAliasMer":"BRD-K01711704","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01715539","pert_iname":"BRD-K01715539","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@@H]1CN(Cc1ccc(F)cc1)CC2=O","inchi_key":"HFXWOQOWUWFQKI-GSDOUFEMSA-N","NameAliasMer":"BRD-K01715539","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01727336","pert_iname":"BRD-K01727336","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"UJZHWGMAKJZUOC-PSFRKEHKSA-N","NameAliasMer":"BRD-K01727336","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01737880","pert_iname":"BRD-K01737880","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H](CN(C)Cc4ccc5OCOc5c4)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1","inchi_key":"NGRSXEMLDRQNMH-LPBFERMMSA-N","is_touchstone":0,"pubchem_cid":"44484893","chembl_id":"CHEMBL3183436","molregno":1672727,"PubChem_ID":44484893,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K01737880","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01739339","pert_iname":"BRD-K01739339","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)CCC(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"NPRRWKGRZALGNG-FYBXHKAZSA-N","NameAliasMer":"BRD-K01739339","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01751906","pert_iname":"BRD-K01751906","canonical_smiles":"CCCNC(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)CN2CCOCC2)c2ccccc12","inchi_key":"BIVWTSHLSFNMQV-CMKODMSKSA-N","NameAliasMer":"BRD-K01751906","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01757377","pert_iname":"BRD-K01757377","canonical_smiles":"C[C@@H]1CCn2cc(COC[C@H](NC1=O)c1ccccc1)nn2","inchi_key":"OTOSFVLZXKFSNV-DOMZBBRYSA-N","NameAliasMer":"BRD-K01757377","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01763173","pert_iname":"BRD-K01763173","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O","inchi_key":"MJLMJXYCUJDZRA-GHTOCUPCSA-N","is_touchstone":0,"pubchem_cid":"54617779","chembl_id":"CHEMBL2354384","molregno":1531573,"PubChem_ID":54617779,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K01763173","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01777999","pert_iname":"BRD-K01777999","canonical_smiles":"CCC(=O)N1[C@H](CO)[C@H]([C@@H]1CN(C)C(=O)CN1CCOCC1)c1ccccc1","inchi_key":"YJKTZHWVYVUUOR-UEXGIBASSA-N","NameAliasMer":"BRD-K01777999","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01780082","pert_iname":"BRD-K01780082","canonical_smiles":"COCC(=O)N(C[C@H]1[C@@H]([C@@H](CO)N1C(=O)NC(C)C)c1ccccc1)C(C)C","inchi_key":"CDHSATIWZFUFBS-NSHGMRRFSA-N","NameAliasMer":"BRD-K01780082","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01787550","pert_iname":"BRD-K01787550","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2F)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"QWRJLEHIBFFHOL-BUEREQSYSA-N","NameAliasMer":"BRD-K01787550","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01795516","pert_iname":"BRD-K01795516","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(O)c2)OCc3cn(CCCC1=O)nn3","inchi_key":"HYDPWGICXZADLJ-SPEDKVCISA-N","NameAliasMer":"BRD-K01795516","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01798544","pert_iname":"BRD-K01798544","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N(Cc2cocn2)[C@H]1C(=O)NCc1ccccc1","inchi_key":"FQHAKQIPMBJGGK-VHCQPULKSA-N","NameAliasMer":"BRD-K01798544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01800462","pert_iname":"BRD-K01800462","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)Nc4ccc(F)cc4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"SISNYLBWEAESFQ-KAGYGMCKSA-N","NameAliasMer":"BRD-K01800462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01800709","pert_iname":"BRD-K01800709","canonical_smiles":"COC(=O)C1(CCCCC1)N2CC3=CCCC=C[C@H]3[C@@H]2[C@@H](O)Cc4ccccc4","inchi_key":"RXHRLQROHXGSIO-AXWGZAFASA-N","is_touchstone":0,"pubchem_cid":"24148563","NameAliasMer":"BRD-K01800709","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01806521","pert_iname":"BRD-K01806521","canonical_smiles":"O=C(OCC#CCSc1nnc(o1)-c1cccc2ccccc12)C1CC1","inchi_key":"VJICXSGFDHBEPP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44460125","chembl_id":"CHEMBL1270411","molregno":709653,"PubChem_ID":44460125,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K01806521","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01822243","pert_iname":"BRD-K01822243","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"ZCWFLIQXFDCFQH-XDMKPEOCSA-N","NameAliasMer":"BRD-K01822243","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01823914","pert_iname":"BRD-K01823914","canonical_smiles":"COCC(=O)N1[C@@H](CO)[C@H]2[C@@H]1CN(C)c1ccccc21","inchi_key":"IUTSGSRNULSIQV-KCQAQPDRSA-N","NameAliasMer":"BRD-K01823914","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01825565","pert_iname":"BRD-K01825565","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@@H](CC(=O)NC5CCCCC5)O[C@H]4CO)c3c2)cc1","inchi_key":"ATPIYVGDEBDNGC-HFFYFMGZSA-N","NameAliasMer":"BRD-K01825565","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01834163","pert_iname":"BRD-K01834163","canonical_smiles":"Cn1nnnc1Sc2ncnc3scc(c4cccc5ccccc45)c23","inchi_key":"IJEUXOPSDMCMRX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142149","chembl_id":"CHEMBL1325058","molregno":748942,"PubChem_ID":44142149,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K01834163","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01847595","pert_iname":"BRD-K01847595","canonical_smiles":"COCC(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO)c3ccccc3F","inchi_key":"YKCDBQLHOOFCLT-YVHKJVDXSA-N","NameAliasMer":"BRD-K01847595","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01849255","pert_iname":"BRD-K01849255","canonical_smiles":"COc1ccccc1CN1CC[C@@H]2[C@H]1c1cc(ccc1N[C@@H]2CO)-c1ccc(cc1)C(=O)N(C)C","inchi_key":"HBGBSAKVKNQWOX-AQHOXQCLSA-N","NameAliasMer":"BRD-K01849255","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01855742","pert_iname":"BRD-K01855742","canonical_smiles":"O=S(=O)(N1C[C@@H]2N[C@H](C1)[C@@H]2c1ccc(cc1)-c1ccncc1)c1ccc(cc1)-c1ccccc1","inchi_key":"LZMLMHFITGJYFS-KUMHGWDASA-N","NameAliasMer":"BRD-K01855742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01876557","pert_iname":"BRD-K01876557","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCc3cn(CCCC1=O)nn3","inchi_key":"QXBLKCOAOVMUQM-DBXWQHBBSA-N","NameAliasMer":"BRD-K01876557","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01877724","pert_iname":"BRD-K01877724","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"KULYSGMCKHFPFK-CLCXKQKWSA-N","is_touchstone":0,"pubchem_cid":"44486502","NameAliasMer":"BRD-K01877724","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01886140","pert_iname":"BRD-K01886140","canonical_smiles":"COCC(=O)N1C[C@]2(CN(Cc3ccccc3)C2)c2c([C@@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"DNCWFJGHBTUPKD-QFIPXVFZSA-N","NameAliasMer":"BRD-K01886140","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01896723","pert_iname":"BRD-K01896723","canonical_smiles":"[O-][N+](=O)c1ccc2[nH]c(CNc3nc(nc4n(cnc34)-c3ccsc3)N3CCOCC3)nc2c1","inchi_key":"XUHNVGCKTKHKED-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"45100442","NameAliasMer":"BRD-K01896723","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01911039","pert_iname":"BRD-K01911039","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4ccccc4F)O[C@H]3CO)c2c1","inchi_key":"QLCUJBUUXYDXPU-HZKUWNQRSA-N","NameAliasMer":"BRD-K01911039","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01912493","pert_iname":"BRD-K01912493","canonical_smiles":"CCC(=O)N1[C@H](CO)[C@H]([C@H]1CN(C)C(=O)CN1CCOCC1)c1ccccc1","inchi_key":"YJKTZHWVYVUUOR-OPYAIIAOSA-N","NameAliasMer":"BRD-K01912493","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01916633","pert_iname":"BRD-K01916633","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc4cnnn4CCCC1=O","inchi_key":"PZGTZQIYRXDXGV-OHUGHZGNSA-N","NameAliasMer":"BRD-K01916633","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01922500","pert_iname":"BRD-K01922500","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@@H]2COc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","inchi_key":"JZQJXXSKGFWMTL-GCMXZSHTSA-N","NameAliasMer":"BRD-K01922500","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01966678","pert_iname":"BRD-K01966678","canonical_smiles":"Cc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@H]12)S(=O)(=O)c1ccccc1F","inchi_key":"AYZWBNSPUGXEJF-PBWSGDRGSA-N","NameAliasMer":"BRD-K01966678","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01971712","pert_iname":"BRD-K01971712","canonical_smiles":"O[C@@H]1CN[C@H]2CC[C@H](CC(=O)NCc3ccc4OCOc4c3)O[C@@H]2COC1","inchi_key":"YFRMSEXFMHDWES-ZXFNITATSA-N","NameAliasMer":"BRD-K01971712","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01975855","pert_iname":"BRD-K01975855","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](OC)[C@@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"KBGVHZBKJITMSF-MQRVUQIVSA-N","NameAliasMer":"BRD-K01975855","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01977318","pert_iname":"BRD-K01977318","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3Cl)cc2OC[C@H](C)NC[C@H]1C","inchi_key":"VOCYCOKXIBOWBC-VVBPWWLESA-N","NameAliasMer":"BRD-K01977318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01979737","pert_iname":"BRD-K01979737","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)NC3CCC3)O[C@H]2CO)cc1","inchi_key":"OPNJNCHASNUPJL-KSZLIROESA-N","NameAliasMer":"BRD-K01979737","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01981286","pert_iname":"BRD-K01981286","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO","inchi_key":"SFUGSXPFEQWGAS-NBTLCYJSSA-N","is_touchstone":0,"pubchem_cid":"54615117","NameAliasMer":"BRD-K01981286","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01987080","pert_iname":"BRD-K01987080","canonical_smiles":"COc1ccc(NC(=O)Nc2cccc3C(=O)N(C[C@H](C)[C@@H](CN(C)Cc4ccc5OCOc5c4)Oc23)[C@@H](C)CO)cc1","inchi_key":"QWIQMHSQTXUQBK-LRZFZUCMSA-N","NameAliasMer":"BRD-K01987080","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02003138","pert_iname":"BRD-K02003138","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3OC)ccc2OC[C@H](C)NC[C@@H]1C","inchi_key":"VZMYSNMKMPUTCO-HOIFWPIMSA-N","NameAliasMer":"BRD-K02003138","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02004525","pert_iname":"BRD-K02004525","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CN(C1)C(=O)CC1CC1)C(=O)c1cccc(F)c1","inchi_key":"ZPEKBTGYWQYABR-QFIPXVFZSA-N","NameAliasMer":"BRD-K02004525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02008913","pert_iname":"BRD-K02008913","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)NC4CCCCC4)cc3C1=O","inchi_key":"OYTWRKZESVKYOW-UMDYSXRGSA-N","NameAliasMer":"BRD-K02008913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02010139","pert_iname":"BRD-K02010139","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H]3O[C@@H](CC(=O)NCCOC)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"RVSYYJUWHXUHRD-SUMDDJOVSA-N","NameAliasMer":"BRD-K02010139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02014458","pert_iname":"BRD-K02014458","canonical_smiles":"COc1ccc(C#Cc2cnc3O[C@H](CN(C)C(=O)CC4CC4)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1","inchi_key":"DPWYORMJDFEMPA-CUVVAGTFSA-N","NameAliasMer":"BRD-K02014458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02025760","pert_iname":"BRD-K02025760","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"QWTHGLUFUCUWTA-RLJUXYCZSA-N","is_touchstone":0,"pubchem_cid":"44617931","chembl_id":"CHEMBL2355600","molregno":1532789,"PubChem_ID":44617931,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K02025760","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02032571","pert_iname":"BRD-K02032571","canonical_smiles":"COc1cccc(c1)-c1ccc2N[C@@H](CO)[C@@H]3CCN([C@@H]3c2c1)S(=O)(=O)c1ccccc1C","inchi_key":"RRFOQXNARJTCOZ-CVJWPJSTSA-N","NameAliasMer":"BRD-K02032571","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02037850","pert_iname":"BRD-K02037850","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(Cc3ccc4OCOc4c3)C2)N1Cc1ccccc1","inchi_key":"LYMFIZYTKXXRHB-ZEQKJWHPSA-N","NameAliasMer":"BRD-K02037850","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02041150","pert_iname":"BRD-K02041150","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cc(F)cc(F)c2)CC[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"CXBDXCVDLXJCMX-AQNXPRMDSA-N","NameAliasMer":"BRD-K02041150","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02043218","pert_iname":"BRD-K02043218","canonical_smiles":"C/C=C/c1ccc2c(O[C@@H](CN(C)C(=O)Nc3ccc(F)cc3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"MQBUIYBPLABUJR-WXSQSTQDSA-N","is_touchstone":0,"pubchem_cid":"54626596","NameAliasMer":"BRD-K02043218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02055666","pert_iname":"BRD-K02055666","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc3OCOc3c2)O1","inchi_key":"QICYWJCDSALLPT-LMVRJCEZSA-N","NameAliasMer":"BRD-K02055666","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02058097","pert_iname":"BRD-K02058097","canonical_smiles":"COc1cccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N(C)C)CC[C@H]23)c1","inchi_key":"SSPYWNJKRFMGCQ-WZGPROSRSA-N","NameAliasMer":"BRD-K02058097","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02061388","pert_iname":"BRD-K02061388","canonical_smiles":"CCCNC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)CCC)ccc2OC[C@@H]1C)OC","inchi_key":"RUFIKNIWNRYTLQ-FGSXEWAUSA-N","NameAliasMer":"BRD-K02061388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02063190","pert_iname":"BRD-K02063190","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)OCc4cn(CCCC1=O)nn4","inchi_key":"SYWTUHWEQAODFK-BERHBOFZSA-N","NameAliasMer":"BRD-K02063190","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02065962","pert_iname":"BRD-K02065962","canonical_smiles":"COCC(=O)N1[C@H](CO)[C@H]([C@H]1CNC(=O)c1ccccn1)c1ccccc1","inchi_key":"GTTXVUOBMUATPQ-LMMKCTJWSA-N","NameAliasMer":"BRD-K02065962","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02072940","pert_iname":"BRD-K02072940","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ncc(C#CCc4ccccc4)cc3C1=O","inchi_key":"FGMBKJAJBFHUEJ-BOSRLCDASA-N","NameAliasMer":"BRD-K02072940","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02076218","pert_iname":"BRD-K02076218","canonical_smiles":"CCCNC(=O)N1[C@H](CO)[C@@H]([C@@H]1C#N)c1ccc(cc1)-c1ccccc1F","inchi_key":"NYKFFZXKZNVNOG-XUVXKRRUSA-N","NameAliasMer":"BRD-K02076218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02089646","pert_iname":"BRD-K02089646","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4cc(F)ccc4F)O[C@H]3CO)c2c1","inchi_key":"PTZKUMYBXIPSAJ-MZIKWEIESA-N","NameAliasMer":"BRD-K02089646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02098145","pert_iname":"BRD-K02098145","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4cccnc4)C[C@]33CN(C3)C(=O)c3cccnc3)n(C)c2c1","inchi_key":"FXFGNFJWRDZQPC-DEOSSOPVSA-N","NameAliasMer":"BRD-K02098145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02098967","pert_iname":"BRD-K02098967","canonical_smiles":"Fc1cccc(c1)-c1ccc(cc1)[C@H]1[C@H]2CN(Cc3cncnc3)C[C@@H]1N2","inchi_key":"ZYWXWNJTNSSVNL-ZBYYUNFXSA-N","NameAliasMer":"BRD-K02098967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02109522","pert_iname":"BRD-K02109522","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"INBITKGVNBCCNN-UMDYSXRGSA-N","NameAliasMer":"BRD-K02109522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02112931","pert_iname":"BRD-K02112931","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"JSYMGQYFJZOBEJ-ZYLNGJIFSA-N","NameAliasMer":"BRD-K02112931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02117849","pert_iname":"BRD-K02117849","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCOCC2)CC[C@H]1NC(=O)c1ccccn1","inchi_key":"QWCXAENNPFGWBU-IIAWOOMASA-N","is_touchstone":0,"pubchem_cid":"54638463","NameAliasMer":"BRD-K02117849","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02125996","pert_iname":"BRD-K02125996","canonical_smiles":"COC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(N)cc23)[C@H](CO)O1","inchi_key":"HQNYHUFQGPMYGV-WRPZCXLFSA-N","NameAliasMer":"BRD-K02125996","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02131961","pert_iname":"BRD-K02131961","canonical_smiles":"OC[C@@H]1[C@@H]([C@H]2CN(CCCCN12)C(=O)Nc1cccc(F)c1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"DPVYQVLSTSPGBR-JCYYIGJDSA-N","NameAliasMer":"BRD-K02131961","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02132857","pert_iname":"BRD-K02132857","canonical_smiles":"CO[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"FDINZZIDFRBVPX-TWOQFEAHSA-N","NameAliasMer":"BRD-K02132857","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02133388","pert_iname":"BRD-K02133388","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)Nc1cccc(F)c1","inchi_key":"MFEFQCSBYWGWRQ-USZFVNFHSA-N","NameAliasMer":"BRD-K02133388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02150184","pert_iname":"BRD-K02150184","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C1=O","inchi_key":"BNEDOCMZXPXXCZ-VFCRVFHLSA-N","NameAliasMer":"BRD-K02150184","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02159117","pert_iname":"BRD-K02159117","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1cccc(c1)-c1nc(cc2CN([C@H](CCO)c12)[S@](=O)C(C)(C)C)C(=O)N1CCCCC1","inchi_key":"KPHKCBNGEDAQEL-WXTZLZKPSA-N","NameAliasMer":"BRD-K02159117","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02162441","pert_iname":"BRD-K02162441","canonical_smiles":"COCC(=O)N1CC2(C1)[C@H]([C@@H](CO)N2C(=O)COC)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"GYMYVWYUEUGNPR-OFNKIYASSA-N","NameAliasMer":"BRD-K02162441","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02170312","pert_iname":"BRD-K02170312","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O","inchi_key":"QMGYLKINQXSPDQ-XSIZLMRRSA-N","is_touchstone":0,"pubchem_cid":"44620732","NameAliasMer":"BRD-K02170312","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02174945","pert_iname":"BRD-K02174945","canonical_smiles":"Cc1nc(N2CCN(CC2)C(=O)COc2ccccc2C)c2c3CCCCc3sc2n1","inchi_key":"VAIMDXGIRALYIF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1434960","chembl_id":"CHEMBL1703896","molregno":1084627,"PubChem_ID":1434960,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K02174945","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02175743","pert_iname":"BRD-K02175743","canonical_smiles":"Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(nc4ccccc34)c5ccccc5)cc2)n1","inchi_key":"ZKZJBGVZECGCQS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2308203","chembl_id":"CHEMBL1430124","molregno":854008,"PubChem_ID":2308203,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K02175743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02189204","pert_iname":"BRD-K02189204","canonical_smiles":"O[C@@H]1CN[C@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]2COC1","inchi_key":"RNNHPDFMCSWFHC-LTIDMASMSA-N","NameAliasMer":"BRD-K02189204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02201521","pert_iname":"BRD-K02201521","canonical_smiles":"COCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"KFBFJFZZVCOITQ-FCEWJHQRSA-N","NameAliasMer":"BRD-K02201521","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02206783","pert_iname":"BRD-K02206783","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)C5CCC5)cc34)[C@H](CO)O2","inchi_key":"SOARVSRWKWCBLL-RAKJYXHLSA-N","NameAliasMer":"BRD-K02206783","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02208014","pert_iname":"BRD-K02208014","canonical_smiles":"OC[C@@H]1[C@H]([C@H](C#N)N1C(=O)C1CCC1)c1ccc(cc1)-c1cccnc1","inchi_key":"QDDJNUDQWNSFRF-ZCNNSNEGSA-N","is_touchstone":0,"pubchem_cid":"54650751","NameAliasMer":"BRD-K02208014","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02216544","pert_iname":"BRD-K02216544","canonical_smiles":"Clc1cccc(N2CCN(CC2)c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)c1Cl","inchi_key":"MZQGOTGQTIXEJN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"45100455","NameAliasMer":"BRD-K02216544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02217114","pert_iname":"BRD-K02217114","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]2N(CC2CCOCC2)C1","inchi_key":"NCINSYYDRJCYKJ-NMLBUPMWSA-N","NameAliasMer":"BRD-K02217114","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02222982","pert_iname":"BRD-K02222982","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@H]2N(Cc2ccccc2F)C1","inchi_key":"LTCDBOWOUBSGLM-JYRKZWEQSA-N","NameAliasMer":"BRD-K02222982","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02223034","pert_iname":"BRD-K02223034","canonical_smiles":"Cc1nnc(SCC(=O)c2c(cc3ccccn23)c4ccc(C)cc4)s1","inchi_key":"ZLBVSLMDMBJJSR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1288929","NameAliasMer":"BRD-K02223034","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02223457","pert_iname":"BRD-K02223457","canonical_smiles":"COc1ccccc1C#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)C1CCC1","inchi_key":"NRAVNVUUWRMRFK-FULLSBAXSA-N","NameAliasMer":"BRD-K02223457","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02229102","pert_iname":"BRD-K02229102","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCc3cn(CCCC1=O)nn3","inchi_key":"ATJIIPBEGAKQFE-HYFFOGBASA-N","NameAliasMer":"BRD-K02229102","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02240493","pert_iname":"BRD-K02240493","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)-c2cccnc2)O[C@H]1CO","inchi_key":"AGCDJJGGWAFKHW-VCOUNFBDSA-N","NameAliasMer":"BRD-K02240493","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02241254","pert_iname":"BRD-K02241254","canonical_smiles":"CCCNC(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)-c2cccc(F)c2)O[C@H]1CO","inchi_key":"BSYBIQMXMHXRRQ-LNLFQRSKSA-N","NameAliasMer":"BRD-K02241254","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02242562","pert_iname":"BRD-K02242562","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CN(Cc2ccccc2Cl)C1)C(C)=O","inchi_key":"SBRYGAAXAGMYJH-NRFANRHFSA-N","NameAliasMer":"BRD-K02242562","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02248910","pert_iname":"BRD-K02248910","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"WCMOVSVGEGOMDB-QILISPFLSA-N","NameAliasMer":"BRD-K02248910","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02256002","pert_iname":"BRD-K02256002","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCOCC2)Oc3ncc(cc3C1=O)c4ccccc4C","inchi_key":"FYFMBGLCGCZKSP-SWYRRKHMSA-N","is_touchstone":0,"pubchem_cid":"54627271","NameAliasMer":"BRD-K02256002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02257023","pert_iname":"BRD-K02257023","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCc3cnnn3CCCC1=O","inchi_key":"MESWQEBVROHANN-XQBPLPMBSA-N","NameAliasMer":"BRD-K02257023","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02258558","pert_iname":"BRD-K02258558","canonical_smiles":"COCC(=O)N1C[C@H]2[C@@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#CC1CC1","inchi_key":"KVDPTJOHHVUPNF-WFXMLNOXSA-N","NameAliasMer":"BRD-K02258558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02269790","pert_iname":"BRD-K02269790","canonical_smiles":"[O-][N+](=O)c1cc2C(=O)N(C(=O)c2cc1N3CCOCC3)c4cccc5CCCCc45","inchi_key":"FJVOYJMACHGURK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4671491","NameAliasMer":"BRD-K02269790","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02274189","pert_iname":"BRD-K02274189","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4nccs4)C[C@]33CCN(CC4CCCC4)CC3)n(C)c2c1","inchi_key":"UGBPHJATYLNCTN-DEOSSOPVSA-N","NameAliasMer":"BRD-K02274189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02275742","pert_iname":"BRD-K02275742","canonical_smiles":"COC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@H](CO)O1","inchi_key":"IMIOHDVFACJXOK-YIYSPXCVSA-N","NameAliasMer":"BRD-K02275742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02279849","pert_iname":"BRD-K02279849","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)Cc3ccc4OCOc4c3)[C@@H](C)CN([C@H](C)CO)C(=O)Cc2c1","inchi_key":"LBSHWJURJCXAHO-VKIDHGPPSA-N","NameAliasMer":"BRD-K02279849","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02280251","pert_iname":"BRD-K02280251","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)NCC(F)(F)F)O[C@@H]4CO)c3c2)cc1","inchi_key":"SPGVKSWBRQENOP-ZLLBNUPZSA-N","NameAliasMer":"BRD-K02280251","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02283603","pert_iname":"BRD-K02283603","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)C(=O)NC3CCCCC3)[C@H](C)CN([C@@H](C)CO)C(=O)Cc2c1","inchi_key":"RCXZWUYRMIXVKB-RNHFSVANSA-N","NameAliasMer":"BRD-K02283603","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02290471","pert_iname":"BRD-K02290471","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"XCDXHIWIDBQVIT-PUNARZIMSA-N","is_touchstone":0,"pubchem_cid":"49843312","NameAliasMer":"BRD-K02290471","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K02306470","pert_iname":"BRD-K02306470","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"BXWHKXPVJGEBOL-XJGOYTCSSA-N","NameAliasMer":"BRD-K02306470","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K02372107","pert_iname":"BRD-K02372107","canonical_smiles":"CCC(=O)N1C[C@@]2(C1)CN([C@@H](CO)c1c2c2ccc(OC)cc2n1C)C(=O)c1cnccn1","inchi_key":"NYNBMTQGVWKTND-IBGZPJMESA-N","NameAliasMer":"BRD-K02372107","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K02401733","pert_iname":"BRD-K02401733","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)NC[C@H](C)[C@@H](CN(C)C2=O)OC)c1","inchi_key":"AZDABJQXNZGANX-QMTMVMCOSA-N","NameAliasMer":"BRD-K02401733","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K02427049","pert_iname":"BRD-K02427049","canonical_smiles":"CCS(=O)(=O)N1CC[C@@]2(CC1)CN([C@@H](CO)c1c2c2ccc(OC)cc2n1C)C(=O)c1cccc(F)c1","inchi_key":"VPMUVHDMQJJSFN-QHCPKHFHSA-N","NameAliasMer":"BRD-K02427049","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K02445308","pert_iname":"BRD-K02445308","canonical_smiles":"CC(=O)N1CC[C@H]2[C@@H]1c1cc(ccc1N[C@@H]2CO)C#Cc1cccnc1","inchi_key":"ZFWVHLMUMICASE-DUXKGJEZSA-N","NameAliasMer":"BRD-K02445308","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K02492147","pert_iname":"BRD-K02492147","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1O[C@H](CO)[C@@H](NS(=O)(=O)c2cccc(F)c2)C=C1","inchi_key":"BAJOMULNWMTCGT-BPQIPLTHSA-N","NameAliasMer":"BRD-K02492147","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K02519835","pert_iname":"BRD-K02519835","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3CC1=O","inchi_key":"BTOKSVPFEBLMIX-ISVMRZDUSA-N","is_touchstone":0,"pubchem_cid":"54614427","NameAliasMer":"BRD-K02519835","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K02541615","pert_iname":"BRD-K02541615","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H]1C)OC","inchi_key":"HTKHLCDDEOIAQO-HHJKRLRDSA-N","NameAliasMer":"BRD-K02541615","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K02544880","pert_iname":"BRD-K02544880","canonical_smiles":"CC(=O)N1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@H]12)C(=O)Nc1nccs1","inchi_key":"JROUXBMWQRIOQN-HDTYGZQBSA-N","NameAliasMer":"BRD-K02544880","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02545368","pert_iname":"BRD-K02545368","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@@H]1NC(=O)c1ccccn1","inchi_key":"VBSGUKREVIUPDG-HHXXYDBFSA-N","NameAliasMer":"BRD-K02545368","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02548021","pert_iname":"BRD-K02548021","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"SADUCKDCBXEUGG-YCYVKTGYSA-N","NameAliasMer":"BRD-K02548021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02549628","pert_iname":"BRD-K02549628","canonical_smiles":"COc1cccc(C#Cc2ccc3c(O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c2)c1","inchi_key":"NGSVTCXVDNQXPV-IECBHUPTSA-N","is_touchstone":0,"pubchem_cid":"54625523","NameAliasMer":"BRD-K02549628","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02558072","pert_iname":"BRD-K02558072","canonical_smiles":"COC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]","inchi_key":"NUIDVSZQRVQJAJ-XBXARRHUSA-N","is_touchstone":0,"pubchem_cid":"6875617","chembl_id":"CHEMBL1474782","molregno":898666,"PubChem_ID":6875617,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K02558072","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02559684","pert_iname":"BRD-K02559684","canonical_smiles":"CC(C)C#Cc1ccc2c(O[C@@H](CN(C)C(=O)c3ccncc3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"YTUJKVHLLCOJEP-ROKPMTFOSA-N","NameAliasMer":"BRD-K02559684","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K02562327","pert_iname":"BRD-K02562327","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4ccc(cc4CC1=O)N(C)C","inchi_key":"ZBLCOVKAEUNWGN-PKIAKLFDSA-N","is_touchstone":0,"pubchem_cid":"44506906","chembl_id":"CHEMBL2133926","molregno":1405877,"PubChem_ID":44506906,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K02562327","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02563170","pert_iname":"BRD-K02563170","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)c3ccccc3)OCc4cn(CCCC1=O)nn4","inchi_key":"PZMMCWSZGDQDET-IWHLBADBSA-N","NameAliasMer":"BRD-K02563170","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02575886","pert_iname":"BRD-K02575886","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3CC1=O","inchi_key":"VLABVJXETLVVIO-KERYWQKISA-N","is_touchstone":0,"pubchem_cid":"44504336","NameAliasMer":"BRD-K02575886","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02576169","pert_iname":"BRD-K02576169","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccc(OC)cc2)C[C@H]1C","inchi_key":"SOKZPMDKQQIJSP-DVHCVUMVSA-N","NameAliasMer":"BRD-K02576169","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02577117","pert_iname":"BRD-K02577117","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@H]2CN(Cc3cncnc3)C[C@@H]1N2","inchi_key":"PQDQNYFYDRGGNI-NUNAXRQHSA-N","NameAliasMer":"BRD-K02577117","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02581961","pert_iname":"BRD-K02581961","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"BENJSVFNXVDSQO-FOUYOVOOSA-N","NameAliasMer":"BRD-K02581961","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02593152","pert_iname":"BRD-K02593152","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CNCC(=O)N12)c1ccc(Br)cc1","inchi_key":"CPZPDKPINUWRBY-NTZNESFSSA-N","is_touchstone":0,"pubchem_cid":"60191226","NameAliasMer":"BRD-K02593152","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02598395","pert_iname":"BRD-K02598395","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc3c(NC(=O)Nc4ccc(F)cc4)cccc3C1=O","inchi_key":"OZYYCECXSZQYIA-MVYHEMRASA-N","is_touchstone":0,"pubchem_cid":"44496732","chembl_id":"CHEMBL1900189","molregno":1240760,"PubChem_ID":44496732,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K02598395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02602944","pert_iname":"BRD-K02602944","canonical_smiles":"CN(C)CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CC1CC1","inchi_key":"FYGCWFQCJMSVAD-BEKAIBRUSA-N","NameAliasMer":"BRD-K02602944","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02612980","pert_iname":"BRD-K02612980","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCc3cn(CCCC1=O)nn3","inchi_key":"QXBLKCOAOVMUQM-LVCYWYKZSA-N","NameAliasMer":"BRD-K02612980","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02635441","pert_iname":"BRD-K02635441","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)C2CC2)N1S(=O)(=O)c1ccccc1","inchi_key":"OGQPWMUFYHQCAG-WOJBJXKFSA-N","NameAliasMer":"BRD-K02635441","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02636305","pert_iname":"BRD-K02636305","canonical_smiles":"CCC(=O)NC[C@@H]1[C@H]([C@@H](CO)N1Cc1ccccn1)c1ccc(C=CC)cc1","inchi_key":"JQIVQIXEWIJDCO-JURMKTCASA-N","NameAliasMer":"BRD-K02636305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02638906","pert_iname":"BRD-K02638906","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc3OCOc3c2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)Nc6ccccc6F)cc45","inchi_key":"QUTKLMAKSFRFCA-DHUZCCQOSA-N","NameAliasMer":"BRD-K02638906","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02641134","pert_iname":"BRD-K02641134","canonical_smiles":"CC(C)(C)c1ccc(cc1)C(=O)Nc1cc(Cl)ccc1C(O)=O","inchi_key":"MDPKOGIGDWVDDL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"883362","chembl_id":"CHEMBL1718927","molregno":1099658,"PubChem_ID":883362,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K02641134","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02653582","pert_iname":"BRD-K02653582","canonical_smiles":"COc1ccc(CNC(=O)N(C)C[C@@H]2OCc3ccccc3-c4c(C(=O)N(C[C@H]2C)[C@H](C)CO)n(C)c5ccccc45)cc1","inchi_key":"GHOSBDATJBJZOG-GQIGMWPISA-N","NameAliasMer":"BRD-K02653582","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02653676","pert_iname":"BRD-K02653676","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)NC[C@H]1C","inchi_key":"ORFROPTWDCALKP-SIFCLUCFSA-N","NameAliasMer":"BRD-K02653676","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02654447","pert_iname":"BRD-K02654447","canonical_smiles":"CNC[C@H]1Oc2cc(/C=C/C)ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"NUVSEORICCJOQH-HNMAODMESA-N","is_touchstone":0,"pubchem_cid":"54619028","NameAliasMer":"BRD-K02654447","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02655584","pert_iname":"BRD-K02655584","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)C)Oc2ncc(cc2C1=O)c3ccc(C)cc3","inchi_key":"YNLPQPKWJFYZTR-FVJLSDCUSA-N","NameAliasMer":"BRD-K02655584","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02665621","pert_iname":"BRD-K02665621","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)[C@H](CN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N)OC","inchi_key":"YDHXSWOLXDIZHC-LBNRHDOMSA-N","is_touchstone":0,"pubchem_cid":"54649511","NameAliasMer":"BRD-K02665621","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02675466","pert_iname":"BRD-K02675466","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3OC)ccc2OC[C@H](C)N(C)C[C@@H]1C","inchi_key":"MQWQDAVBIBJDRV-LLJLJFOGSA-N","NameAliasMer":"BRD-K02675466","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02689622","pert_iname":"BRD-K02689622","canonical_smiles":"COc1ccc(NC(=O)N2C[C@H]3[C@H]([C@H](CO)N3C(=O)C2)c2ccc(Br)cc2)cc1","inchi_key":"MDIYKUMEFYKWKI-CMKODMSKSA-N","NameAliasMer":"BRD-K02689622","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02694971","pert_iname":"BRD-K02694971","canonical_smiles":"OC[C@@H]1[C@@H]([C@H](C#N)N1C(=O)c1ccccc1F)c1ccccc1","inchi_key":"BPKNALSRVQDTLI-GVDBMIGSSA-N","NameAliasMer":"BRD-K02694971","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02701279","pert_iname":"BRD-K02701279","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc4ccc(NC(=O)Nc5ccc6OCOc6c5)cc4CC1=O","inchi_key":"QMJDGTKOTWCVIL-XYTRMVCOSA-N","is_touchstone":0,"pubchem_cid":"44616668","chembl_id":"CHEMBL3185347","molregno":1674638,"PubChem_ID":44616668,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K02701279","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02707544","pert_iname":"BRD-K02707544","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3ccn(C)c3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"BWTMYHAPSQQINJ-IMWIBFENSA-N","NameAliasMer":"BRD-K02707544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02717912","pert_iname":"BRD-K02717912","canonical_smiles":"CN1[C@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)-c1cccc(F)c1)C(=O)c1ccccc1F","inchi_key":"GKEXEEJLCYEBRL-NIJXNBFTSA-N","NameAliasMer":"BRD-K02717912","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02724364","pert_iname":"BRD-K02724364","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@H]2C)[C@@H](C)CO)nn3","inchi_key":"RLIRIECCVMDDQV-KGVIQGDOSA-N","NameAliasMer":"BRD-K02724364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02732091","pert_iname":"BRD-K02732091","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"IMMALVOVYMCCKV-PWHSHALESA-N","NameAliasMer":"BRD-K02732091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02734624","pert_iname":"BRD-K02734624","canonical_smiles":"CN(C)CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2Cc1cocn1","inchi_key":"GJSDPDSQBZFABN-AZOUXBGGSA-N","NameAliasMer":"BRD-K02734624","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02735834","pert_iname":"BRD-K02735834","canonical_smiles":"CSc1nccc(n1)-c1ccc(s1)S(=O)(=O)Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F","inchi_key":"DRCYXOOOMNTCET-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44241374","NameAliasMer":"BRD-K02735834","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02749944","pert_iname":"BRD-K02749944","canonical_smiles":"COCC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)Nc1ccccc1F","inchi_key":"JQIVWCFXIXDPKG-FUDKSRODSA-N","NameAliasMer":"BRD-K02749944","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02750843","pert_iname":"BRD-K02750843","canonical_smiles":"COc1ccc(cc1)C(=O)Nc1ccc2OC[C@@H]3O[C@@H](CC(=O)NCC4CC4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"IGRBOWQNYYEHHT-PFATUAPWSA-N","NameAliasMer":"BRD-K02750843","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02756145","pert_iname":"BRD-K02756145","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ncc(C#CCc4ccccc4)cc3C1=O","inchi_key":"FGMBKJAJBFHUEJ-SGQNLQFHSA-N","NameAliasMer":"BRD-K02756145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02772785","pert_iname":"BRD-K02772785","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)C(=O)NC3CCCCC3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"STZYNHZFNFWBAK-ZXPXOXBPSA-N","NameAliasMer":"BRD-K02772785","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02785641","pert_iname":"BRD-K02785641","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1ccccc1F)C(=O)NC1CCC1","inchi_key":"PZROTEJUFYWVHW-WTMVGVENSA-N","NameAliasMer":"BRD-K02785641","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02796109","pert_iname":"BRD-K02796109","canonical_smiles":"COc1cccc(CN2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(cc2)-c2ccccc2C)c1","inchi_key":"XHVLGXMBWCWHQQ-GPOLMCQNSA-N","NameAliasMer":"BRD-K02796109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02806746","pert_iname":"BRD-K02806746","canonical_smiles":"C/C=C/c1ccc2c(O[C@H](CN(C)C(=O)Nc3cccc(F)c3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"PICQTSXUFYQQHP-ZPXOVLSXSA-N","NameAliasMer":"BRD-K02806746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02811477","pert_iname":"BRD-K02811477","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(cc2)N3CCN(C)CC3)OCc4cn(CCCC1=O)nn4","inchi_key":"OIASBGFOQSUHIL-AOJNWGRGSA-N","NameAliasMer":"BRD-K02811477","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02813113","pert_iname":"BRD-K02813113","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)NCc5ccccc5F)O[C@@H]4CO)c3c2","inchi_key":"UQAGOAYYXRCKNS-QUPYCJFYSA-N","NameAliasMer":"BRD-K02813113","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02817669","pert_iname":"BRD-K02817669","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H]1C)OC","inchi_key":"HGUJNTNFLCOWHI-CEYNDMKZSA-N","NameAliasMer":"BRD-K02817669","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02823077","pert_iname":"BRD-K02823077","canonical_smiles":"COc1cccc(c1)-c1ccc2N[C@@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)Cc1ccccc1","inchi_key":"RDRBRKCLJGPFFZ-BUALBWRZSA-N","NameAliasMer":"BRD-K02823077","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02847640","pert_iname":"BRD-K02847640","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1","inchi_key":"VZLRHERICGIZBB-OKZBNKHCSA-N","NameAliasMer":"BRD-K02847640","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02861439","pert_iname":"BRD-K02861439","canonical_smiles":"CCCN1[C@H]2Cn3c(ccc(-c4cccc(c4)C(=O)N(C)C)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)OC","inchi_key":"JSPRJWABJIXCIR-VXSCBNMQSA-N","NameAliasMer":"BRD-K02861439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02876750","pert_iname":"BRD-K02876750","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NC4CCCC4)O[C@H]3CO)c2c1","inchi_key":"BEWGTMHICYCEOA-BIJSTVTOSA-N","NameAliasMer":"BRD-K02876750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02882069","pert_iname":"BRD-K02882069","canonical_smiles":"C/C=C/c1ccc2c(O[C@@H](CN(C)C(=O)Cc3cccnc3)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"JSQMQZOUAVKGAV-PDDCTVJXSA-N","is_touchstone":0,"pubchem_cid":"54618509","chembl_id":"CHEMBL2131671","molregno":1403622,"PubChem_ID":54618509,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K02882069","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02885102","pert_iname":"BRD-K02885102","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc3ncc(cc3C1=O)c4cc5ccccc5o4","inchi_key":"VOAUTKMIJYSDGQ-VKIDHGPPSA-N","NameAliasMer":"BRD-K02885102","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02897131","pert_iname":"BRD-K02897131","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)C=C[C@H]1NS(=O)(=O)c1ccccc1","inchi_key":"LRDWIZFOJOHHOT-YSGRDPCXSA-N","NameAliasMer":"BRD-K02897131","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02914492","pert_iname":"BRD-K02914492","canonical_smiles":"CC(=O)N1CC2(C1)[C@H]([C@@H](CO)N2C(=O)CC1CC1)c1ccc(cc1)-c1ccccc1C","inchi_key":"YFWUDGWAZBUJGR-NOZRDPDXSA-N","NameAliasMer":"BRD-K02914492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02917242","pert_iname":"BRD-K02917242","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"JVILTGOVTWEXFK-FGUSOFTRSA-N","NameAliasMer":"BRD-K02917242","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02920722","pert_iname":"BRD-K02920722","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4c(NC(=O)c5ccncc5)cccc4C1=O","inchi_key":"ACSVFUACEODJDN-BRUQSJHLSA-N","is_touchstone":0,"pubchem_cid":"44202487","chembl_id":"CHEMBL1703737","molregno":1084468,"PubChem_ID":44202487,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K02920722","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02927581","pert_iname":"BRD-K02927581","canonical_smiles":"CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1N2C(=O)c1ccccn1","inchi_key":"SQYOPUXXKNICGN-XSEFMFLKSA-N","NameAliasMer":"BRD-K02927581","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02928994","pert_iname":"BRD-K02928994","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)NC[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"FSHWRMSUZBSSQF-DOXZYTNZSA-N","NameAliasMer":"BRD-K02928994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02929561","pert_iname":"BRD-K02929561","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)Cc1ccccn1","inchi_key":"DFATUARXDJAGGJ-OASJLCFRSA-N","NameAliasMer":"BRD-K02929561","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02931142","pert_iname":"BRD-K02931142","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CCCCN12)C(=O)Nc1cccc(F)c1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"DPVYQVLSTSPGBR-FCEKVYKBSA-N","NameAliasMer":"BRD-K02931142","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02943940","pert_iname":"BRD-K02943940","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)C1CCOCC1","inchi_key":"NPOMWXYRXNIYSA-JKSBSHDWSA-N","NameAliasMer":"BRD-K02943940","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02944060","pert_iname":"BRD-K02944060","canonical_smiles":"CC(C)[C@@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"RFSXMDVZFWHRJB-RYBWSMFQSA-N","NameAliasMer":"BRD-K02944060","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02952507","pert_iname":"BRD-K02952507","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N([C@@H]1C#N)C(=O)c1cccc(F)c1","inchi_key":"DGEMMPDKDCWCNC-YPAWHYETSA-N","is_touchstone":0,"pubchem_cid":"54650144","NameAliasMer":"BRD-K02952507","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02953825","pert_iname":"BRD-K02953825","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N","inchi_key":"QGQQBUILFZGYME-NLCWTHGUSA-N","NameAliasMer":"BRD-K02953825","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02960110","pert_iname":"BRD-K02960110","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(cc2)N3CCN(C)CC3)OCc4cnnn4CCCC1=O","inchi_key":"MSGDIDWYZNYHQU-DRLORSAXSA-N","NameAliasMer":"BRD-K02960110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02964016","pert_iname":"BRD-K02964016","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3CC1=O","inchi_key":"RAWKXIVYXKZPFJ-CGQTXMLISA-N","is_touchstone":0,"pubchem_cid":"44616810","NameAliasMer":"BRD-K02964016","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02969269","pert_iname":"BRD-K02969269","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc4CC1=O","inchi_key":"YPKBHAMQCQAOQB-IOAOZTLTSA-N","is_touchstone":0,"pubchem_cid":"44506632","NameAliasMer":"BRD-K02969269","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02985669","pert_iname":"BRD-K02985669","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)Oc3ncc(C#Cc4cccnc4)cc3C1=O","inchi_key":"QUERDMQYNZTGQF-ZYLNGJIFSA-N","NameAliasMer":"BRD-K02985669","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02986291","pert_iname":"BRD-K02986291","canonical_smiles":"Clc1ccccc1NC(=O)COC(=O)CNC(=O)C2CCCCC2","inchi_key":"RULALXOMQARGQG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2547325","chembl_id":"CHEMBL1476406","molregno":900290,"PubChem_ID":2547325,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K02986291","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02987635","pert_iname":"BRD-K02987635","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)NC4CCCCC4)cc3CC(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"VLYSFBPSHIXFSY-BURCIIJTSA-N","NameAliasMer":"BRD-K02987635","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02990757","pert_iname":"BRD-K02990757","canonical_smiles":"CCC(=O)N(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO)C3=CCCC3","inchi_key":"NEJRRDNCCIILSE-XGHQBKJUSA-N","is_touchstone":0,"pubchem_cid":"54625139","NameAliasMer":"BRD-K02990757","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03006541","pert_iname":"BRD-K03006541","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1CCCCN2[C@@H](CO)[C@H]([C@@H]2C1)c1ccc(cc1)C#CCC(C)C","inchi_key":"WJFNNSWULALGOK-KCHLEUMXSA-N","is_touchstone":0,"pubchem_cid":"54666402","chembl_id":"CHEMBL2360276","molregno":1537465,"PubChem_ID":54666402,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K03006541","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03013810","pert_iname":"BRD-K03013810","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2ccccc2)CC[C@H]1NC(=O)C1CC1","inchi_key":"SOYBDXBXTZOLGY-BZUAXINKSA-N","is_touchstone":0,"pubchem_cid":"54638216","NameAliasMer":"BRD-K03013810","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03016409","pert_iname":"BRD-K03016409","canonical_smiles":"CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"FEKMHVLVYAIVTJ-MFEFFIJZSA-N","NameAliasMer":"BRD-K03016409","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03026470","pert_iname":"BRD-K03026470","canonical_smiles":"CCCN(C)C[C@@H]1Oc2ncc(C#Cc3ccc(OC)c(OC)c3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"BLDGXJAWCBHKKA-UNVFRBQDSA-N","is_touchstone":0,"pubchem_cid":"44494498","NameAliasMer":"BRD-K03026470","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03028122","pert_iname":"BRD-K03028122","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34)[C@@H](CO)O2","inchi_key":"WXTNJIBEBHTDAA-DJKZJWHWSA-N","NameAliasMer":"BRD-K03028122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03034193","pert_iname":"BRD-K03034193","canonical_smiles":"COCC(=O)N1[C@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"FOQJOAXBJHEYGA-KCZVDYSFSA-N","NameAliasMer":"BRD-K03034193","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03043432","pert_iname":"BRD-K03043432","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(CC3CCOCC3)CCCCN12)c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"CUZIWLSYIOFIPC-ULNSLHSMSA-N","NameAliasMer":"BRD-K03043432","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03046744","pert_iname":"BRD-K03046744","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C","inchi_key":"WKDBULKSLWTRKP-BUEREQSYSA-N","NameAliasMer":"BRD-K03046744","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03050455","pert_iname":"BRD-K03050455","canonical_smiles":"COCC#Cc1cnc2O[C@@H](CN(C)S(=O)(=O)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"ZLBUSWVWPMDVDO-MPGHIAIKSA-N","NameAliasMer":"BRD-K03050455","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03050720","pert_iname":"BRD-K03050720","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"HPPNONYMLIWSNI-DVAKJLRASA-N","is_touchstone":0,"pubchem_cid":"54615013","NameAliasMer":"BRD-K03050720","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03056434","pert_iname":"BRD-K03056434","canonical_smiles":"CNC[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO)C3=CCCC3","inchi_key":"DIFJFYXOESTABI-VCBZYWHSSA-N","is_touchstone":0,"pubchem_cid":"54619193","NameAliasMer":"BRD-K03056434","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03077507","pert_iname":"BRD-K03077507","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@@H]2N(C1)S(=O)(=O)c1ccc(F)cc1","inchi_key":"CDWYTZLAFHIRLQ-BAMDZGJYSA-N","NameAliasMer":"BRD-K03077507","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03079643","pert_iname":"BRD-K03079643","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@@H](C)N(C[C@H]1C)S(C)(=O)=O","inchi_key":"ONWIHRBTLGPDKS-DRSNIGMVSA-N","NameAliasMer":"BRD-K03079643","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03088187","pert_iname":"BRD-K03088187","canonical_smiles":"OC[C@@H]1O[C@@H](CC(O)=O)C=C[C@H]1NC(=O)c1ccccc1F","inchi_key":"QPJNNDOFKLWHFX-WQAKAFBOSA-N","NameAliasMer":"BRD-K03088187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03111155","pert_iname":"BRD-K03111155","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","inchi_key":"LTGDTYHJVMKPBL-QSGNWFJVSA-N","is_touchstone":0,"pubchem_cid":"44487018","NameAliasMer":"BRD-K03111155","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03113036","pert_iname":"BRD-K03113036","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@@H]2COc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2C1=O","inchi_key":"UWMJOJNRDSZDAZ-SZIVOMCLSA-N","is_touchstone":0,"pubchem_cid":"54654335","NameAliasMer":"BRD-K03113036","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03116835","pert_iname":"BRD-K03116835","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@H](NC(=O)c2ccc3OCOc3c2)[C@@H](CO)O1","inchi_key":"OCHDOPTVTSINTO-TXPKVOOTSA-N","NameAliasMer":"BRD-K03116835","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03122949","pert_iname":"BRD-K03122949","canonical_smiles":"CC1CCN(CC1)S(=O)(=O)c2ccc(NC(=O)c3ccc(cc3)C(C)(C)C)cc2","inchi_key":"SQGLDIRNJCBEHS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1013514","NameAliasMer":"BRD-K03122949","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03130528","pert_iname":"BRD-K03130528","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@H]1[C@H](CO)N([C@@H]1C#N)S(C)(=O)=O","inchi_key":"COUPNDMEVDHIHS-IXDOHACOSA-N","NameAliasMer":"BRD-K03130528","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03142004","pert_iname":"BRD-K03142004","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CN1CCOCC1","inchi_key":"UGPRBZOFAYTTOL-GLDPYIMESA-N","NameAliasMer":"BRD-K03142004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03155021","pert_iname":"BRD-K03155021","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@H](C)CO)nn3","inchi_key":"AWVASGRLDZTAAI-NJNPRVFISA-N","NameAliasMer":"BRD-K03155021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03157318","pert_iname":"BRD-K03157318","canonical_smiles":"COCC(=O)N1C[C@H]2[C@H]([C@H](CO)N2Cc2ccccc2)c2ccccc12","inchi_key":"MGHMIPQLSFYHQM-IRFCIJBXSA-N","NameAliasMer":"BRD-K03157318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03163743","pert_iname":"BRD-K03163743","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"QSJJIXXWPSYZRO-OQRYQMPQSA-N","NameAliasMer":"BRD-K03163743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03176945","pert_iname":"BRD-K03176945","canonical_smiles":"COc1ccc(cc1)N(C(=O)C2CCCCC2)S(=O)(=O)c3cc(OC)ccc3OC","inchi_key":"WEUFNPGLFIJPHP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1242564","NameAliasMer":"BRD-K03176945","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03180599","pert_iname":"BRD-K03180599","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccn1","inchi_key":"ZTXXWNNQGVNFQF-YDIMBITNSA-N","NameAliasMer":"BRD-K03180599","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03188480","pert_iname":"BRD-K03188480","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"HXWMLPVQOJFMRY-SWYRRKHMSA-N","is_touchstone":0,"pubchem_cid":"54625680","NameAliasMer":"BRD-K03188480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03194608","pert_iname":"BRD-K03194608","canonical_smiles":"COc1ccc(NC(=O)N2C[C@H]3[C@@H]([C@H](CO)N3C(=O)C2)c2ccc(cc2)C2=CCCC2)cc1","inchi_key":"IPPKAUYPGZFFKS-LSQMVHIFSA-N","is_touchstone":0,"pubchem_cid":"60186147","NameAliasMer":"BRD-K03194608","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03203188","pert_iname":"BRD-K03203188","canonical_smiles":"COc1ccc(NC(=O)Nc2cccc3C(=O)N(C[C@H](C)[C@H](CN(C)Cc4ccc5OCOc5c4)Oc23)[C@H](C)CO)cc1","inchi_key":"QWIQMHSQTXUQBK-FONBTEPMSA-N","NameAliasMer":"BRD-K03203188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03209844","pert_iname":"BRD-K03209844","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](CC(=O)N(C)C[C@@H]1O2)c1ccccc1)C#N","inchi_key":"CIRYYAWURCKBQH-HSWFVFMJSA-N","NameAliasMer":"BRD-K03209844","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03210181","pert_iname":"BRD-K03210181","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCOCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)Nc5ccccc5F)cc34","inchi_key":"RREKHFLFIWGNNG-SDZNXMPUSA-N","NameAliasMer":"BRD-K03210181","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03213425","pert_iname":"BRD-K03213425","canonical_smiles":"OC[C@@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)C1CCOCC1)c1ccc(cc1)C#CCc1ccccc1","inchi_key":"OTPKLDQQMJMGEP-RGSZASNESA-N","NameAliasMer":"BRD-K03213425","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03222452","pert_iname":"BRD-K03222452","canonical_smiles":"CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccncc2)O1","inchi_key":"MKIQWJGRPCGZSV-MLHJIOFPSA-N","NameAliasMer":"BRD-K03222452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03223506","pert_iname":"BRD-K03223506","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(Cc2ccccc2)C1)S(=O)(=O)c1ccc(C)cc1","inchi_key":"JTFSEXKUFLVCKF-AREMUKBSSA-N","NameAliasMer":"BRD-K03223506","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03228956","pert_iname":"BRD-K03228956","canonical_smiles":"CCCNC(=O)N1C[C@]2(CN(C2)C(=O)CN(C)C)c2c([C@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"WSPIMEQWJCZEBF-LJQANCHMSA-N","NameAliasMer":"BRD-K03228956","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03228992","pert_iname":"BRD-K03228992","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"RZTDCHBKGWJHSA-BURCIIJTSA-N","NameAliasMer":"BRD-K03228992","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03235359","pert_iname":"BRD-K03235359","canonical_smiles":"O[C@@H]1CN[C@H]2CC[C@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)O[C@@H]2COC1","inchi_key":"UTTUQCGEIXLGEI-YUMYIRISSA-N","NameAliasMer":"BRD-K03235359","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03245321","pert_iname":"BRD-K03245321","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@@H](C)CCCCO[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2","inchi_key":"IVNRRFOIDKKMKL-FSDPBTBWSA-N","NameAliasMer":"BRD-K03245321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03245480","pert_iname":"BRD-K03245480","canonical_smiles":"CCCNC(=O)N[C@@H]1CC[C@@H](CCn2cc(nn2)-c2cccc(F)c2)O[C@@H]1CO","inchi_key":"BSYBIQMXMHXRRQ-YQVWRLOYSA-N","NameAliasMer":"BRD-K03245480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03250561","pert_iname":"BRD-K03250561","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H]2COc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","inchi_key":"VDMGESCZGFUZFC-GZGNHOFSSA-N","NameAliasMer":"BRD-K03250561","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03251393","pert_iname":"BRD-K03251393","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc3cc(ccc3S1(=O)=O)c4ccccc4F","inchi_key":"JEPVQKOMBMDDOB-GOHWNWGWSA-N","NameAliasMer":"BRD-K03251393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03257659","pert_iname":"BRD-K03257659","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc3OCOc3c2)C=C[C@@H]1NC(=O)Nc1cc(F)ccc1F","inchi_key":"VZUMNNKKGVSTKF-KUDFPVQQSA-N","is_touchstone":0,"pubchem_cid":"54638258","NameAliasMer":"BRD-K03257659","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03258328","pert_iname":"BRD-K03258328","canonical_smiles":"OC[C@H]1[C@H]([C@H](C#N)N1S(=O)(=O)c1ccc(F)cc1)c1ccccc1","inchi_key":"LIAUQGYQVCFFMZ-ULQDDVLXSA-N","NameAliasMer":"BRD-K03258328","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03261284","pert_iname":"BRD-K03261284","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@@H](C)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"LZRQCLPDICKWHD-KUFVDZEESA-N","NameAliasMer":"BRD-K03261284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03262953","pert_iname":"BRD-K03262953","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(cc2)C(F)(F)F)O1","inchi_key":"OUTWOBHUWTVFCP-YDZRNGNQSA-N","NameAliasMer":"BRD-K03262953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03272554","pert_iname":"BRD-K03272554","canonical_smiles":"COCC(=O)N1[C@H](CO)[C@H]2[C@@H]1CNc1ccccc21","inchi_key":"XWXBNJNOOSAFDW-OUCADQQQSA-N","NameAliasMer":"BRD-K03272554","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03276924","pert_iname":"BRD-K03276924","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccc(OC)cc2)C[C@@H]1C","inchi_key":"SOKZPMDKQQIJSP-OSOCVKALSA-N","NameAliasMer":"BRD-K03276924","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03289154","pert_iname":"BRD-K03289154","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC1=O","inchi_key":"DDZZKLXHTCIGTN-JVAFGIKQSA-N","NameAliasMer":"BRD-K03289154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03301842","pert_iname":"BRD-K03301842","canonical_smiles":"COCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C)OC","inchi_key":"ZQFWKBSGTDYKBN-LLJLJFOGSA-N","NameAliasMer":"BRD-K03301842","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03302289","pert_iname":"BRD-K03302289","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C1=O","inchi_key":"CRQBJZYLFKMVFS-SGQNLQFHSA-N","NameAliasMer":"BRD-K03302289","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03313681","pert_iname":"BRD-K03313681","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc3cc(ccc3S1(=O)=O)c4cccc(C#N)c4","inchi_key":"KZMWOMHQUKXWRI-KFDHSVMUSA-N","NameAliasMer":"BRD-K03313681","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03319520","pert_iname":"BRD-K03319520","canonical_smiles":"COCC(=O)N1C[C@]2(CN(Cc3ccc(Cl)cc3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO","inchi_key":"BZEIZDCGDFUHRQ-OAQYLSRUSA-N","NameAliasMer":"BRD-K03319520","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03321770","pert_iname":"BRD-K03321770","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Oc2ccccc2)OCc3cn(CCCC1=O)nn3","inchi_key":"NWYXEXAEFWIOJN-BBTUJRGHSA-N","NameAliasMer":"BRD-K03321770","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03339442","pert_iname":"BRD-K03339442","canonical_smiles":"COC(Cc1cccc2ccccc12)=C(C#N)C#N","inchi_key":"YESGAKYWJPOKJQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707434","NameAliasMer":"BRD-K03339442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03346718","pert_iname":"BRD-K03346718","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]1N2S(=O)(=O)c1ccccc1C","inchi_key":"IMWJJLFBFPCGES-NEKRIBJYSA-N","NameAliasMer":"BRD-K03346718","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03346868","pert_iname":"BRD-K03346868","canonical_smiles":"CO[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"OIIKGOKDOCINHJ-CBGDNZLLSA-N","NameAliasMer":"BRD-K03346868","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03354008","pert_iname":"BRD-K03354008","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(O)c2)OCc3cnnn3CCCC1=O","inchi_key":"GQDZDOSXBZGUQJ-SVMVAKDDSA-N","NameAliasMer":"BRD-K03354008","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03354784","pert_iname":"BRD-K03354784","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)[C@@H](CN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N)OC","inchi_key":"YDHXSWOLXDIZHC-IJGBCQEOSA-N","is_touchstone":0,"pubchem_cid":"54649513","NameAliasMer":"BRD-K03354784","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03358980","pert_iname":"BRD-K03358980","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3CC1=O","inchi_key":"VBIHEYQLZSGFAG-NKQBKRSGSA-N","is_touchstone":0,"pubchem_cid":"44502032","chembl_id":"CHEMBL2137336","molregno":1409287,"PubChem_ID":44502032,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K03358980","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03371390","pert_iname":"BRD-K03371390","canonical_smiles":"COc1cc2c3CCNC(=O)c3[nH]c2cc1F","inchi_key":"XXHZZFPPMBYCIH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"616433","chembl_id":"CHEMBL1885633","molregno":1226204,"PubChem_ID":616433,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K03371390","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03373081","pert_iname":"BRD-K03373081","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(c2)C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"KWAFQNIHTBJTFB-JBYIUTFZSA-N","NameAliasMer":"BRD-K03373081","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03373364","pert_iname":"BRD-K03373364","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)Nc1cccc(F)c1","inchi_key":"UCBYLLYLADIOJP-GPXNEJASSA-N","NameAliasMer":"BRD-K03373364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03384615","pert_iname":"BRD-K03384615","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)C2CCCCC2)N1C(=O)c1cccnc1","inchi_key":"LLJZRPQVTFULKA-FGZHOGPDSA-N","NameAliasMer":"BRD-K03384615","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03391109","pert_iname":"BRD-K03391109","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"YDCDOYMHDVYTIM-IFVFNEAISA-N","is_touchstone":0,"pubchem_cid":"54614655","NameAliasMer":"BRD-K03391109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03406275","pert_iname":"BRD-K03406275","canonical_smiles":"COc1ccc(cc1)C(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)Cc2ccccn2)c2ccccc12","inchi_key":"DGLFMVGGHBCJKX-OYRHQHFDSA-N","NameAliasMer":"BRD-K03406275","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03413212","pert_iname":"BRD-K03413212","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H]3O[C@H](CC(=O)N4CCc5ccccc5C4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"HUCZTLCWVGQLCW-UMXIMWEHSA-N","NameAliasMer":"BRD-K03413212","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03416270","pert_iname":"BRD-K03416270","canonical_smiles":"CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1","inchi_key":"HABLAPXLJDLSLY-YGKZAACZSA-N","NameAliasMer":"BRD-K03416270","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03430401","pert_iname":"BRD-K03430401","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H]3O[C@H](CC(=O)N[C@H]4CCN(Cc5ccccc5)C4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"IJWLFSVDDGQQHF-CFFRGQMRSA-N","NameAliasMer":"BRD-K03430401","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03438483","pert_iname":"BRD-K03438483","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H](C)N(C)C[C@H]1C","inchi_key":"CFNBOAHXJHVCOD-SEPYTNNBSA-N","NameAliasMer":"BRD-K03438483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03439359","pert_iname":"BRD-K03439359","canonical_smiles":"Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)no1","inchi_key":"ZTTBMJFGNVFXSK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2571615","chembl_id":"CHEMBL1371427","molregno":795311,"PubChem_ID":2571615,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K03439359","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03445781","pert_iname":"BRD-K03445781","canonical_smiles":"CCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@H]12","inchi_key":"WWAGOAOIMIOBRQ-LYCSZFELSA-N","NameAliasMer":"BRD-K03445781","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03448064","pert_iname":"BRD-K03448064","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1","inchi_key":"QYSMODXJNCJWNA-OPBLACEUSA-N","NameAliasMer":"BRD-K03448064","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03458571","pert_iname":"BRD-K03458571","canonical_smiles":"COc1ccccc1c2ccc3c(O[C@@H](CN(C)S(=O)(=O)c4ccc(F)cc4)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c2","inchi_key":"NAXOUWLFRBOFLI-JVAFGIKQSA-N","NameAliasMer":"BRD-K03458571","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03463440","pert_iname":"BRD-K03463440","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"YVJGPPMIPDJUMP-KIAQLKRMSA-N","NameAliasMer":"BRD-K03463440","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03464662","pert_iname":"BRD-K03464662","canonical_smiles":"O[C@H]1COC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]2N(C1)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"HHVWVEGTWNMCFE-BXXSPATCSA-N","is_touchstone":0,"pubchem_cid":"54659022","NameAliasMer":"BRD-K03464662","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03476588","pert_iname":"BRD-K03476588","canonical_smiles":"O[C@H]1COC[C@H]2O[C@@H](CC(=O)NCc3ccc(Cl)cc3)CC[C@@H]2N(Cc2cccc(c2)C(F)(F)F)C1","inchi_key":"MKZVTDJRJDFKFH-JLLPCOHGSA-N","is_touchstone":0,"pubchem_cid":"54658468","NameAliasMer":"BRD-K03476588","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03486902","pert_iname":"BRD-K03486902","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)c4ccncc4)cc3CC(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"AGTOXIQHWXFKCO-IEOSBIPESA-N","NameAliasMer":"BRD-K03486902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03496358","pert_iname":"BRD-K03496358","canonical_smiles":"OC[C@@H]1[C@H]([C@H](C#N)N1C(=O)CN1CCOCC1)c1ccc(cc1)C1=CCCCC1","inchi_key":"FZARLNUCAVCJAO-XJUOHMSHSA-N","is_touchstone":0,"pubchem_cid":"54650445","NameAliasMer":"BRD-K03496358","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03496708","pert_iname":"BRD-K03496708","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCN2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"XIMMKRXXDKAOMK-FWSIMYTDSA-N","NameAliasMer":"BRD-K03496708","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03515135","pert_iname":"BRD-K03515135","canonical_smiles":"CCCC(=O)N1C[C@]2(CN(C2)C(=O)NC(C)C)c2c([nH]c3cc(OC)ccc23)[C@H]1CO","inchi_key":"QJIONCXBIFUOGD-GOSISDBHSA-N","NameAliasMer":"BRD-K03515135","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03515977","pert_iname":"BRD-K03515977","canonical_smiles":"CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1N2C(=O)C1CCC1","inchi_key":"MBRBGBQUUNVPJA-VXSCBNMQSA-N","NameAliasMer":"BRD-K03515977","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03522229","pert_iname":"BRD-K03522229","canonical_smiles":"COc1cccc(NC(=O)N2[C@H]3CNC[C@@H]2[C@@H]3c2ccc(cc2)-c2ccncc2)c1","inchi_key":"YMBDSKWBQLBVHQ-JKHIJQBDSA-N","is_touchstone":0,"pubchem_cid":"60184914","NameAliasMer":"BRD-K03522229","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03548778","pert_iname":"BRD-K03548778","canonical_smiles":"COC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)NC4CCCC4)cc23)[C@@H](CO)O1","inchi_key":"KXSIODNMTPRENB-LBLLVPRASA-N","NameAliasMer":"BRD-K03548778","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03552198","pert_iname":"BRD-K03552198","canonical_smiles":"CCCCSc1nc2CCCc2c(O)n1","inchi_key":"SDQFKDFGDPUANU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1562008","NameAliasMer":"BRD-K03552198","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03559171","pert_iname":"BRD-K03559171","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)c3ccncc3)c3ccccc23)N1C(=O)c1ccccn1","inchi_key":"IBDAQUBWSFJDHC-PWRODBHTSA-N","NameAliasMer":"BRD-K03559171","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03568952","pert_iname":"BRD-K03568952","canonical_smiles":"O[C@H]1COC[C@H]2O[C@@H](CC(=O)Nc3nccs3)CC[C@@H]2N(Cc2cc(F)cc(F)c2)C1","inchi_key":"HLMLEGKKEQKEEG-AKHDSKFASA-N","NameAliasMer":"BRD-K03568952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03589483","pert_iname":"BRD-K03589483","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"NYAGJJIVOVZRJD-UYICUSKSSA-N","is_touchstone":0,"pubchem_cid":"44620730","NameAliasMer":"BRD-K03589483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03591925","pert_iname":"BRD-K03591925","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"VEFOSOMUCSIFLK-NYUBLWNDSA-N","NameAliasMer":"BRD-K03591925","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03601317","pert_iname":"BRD-K03601317","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(c2)-c2ccncc2)O1","inchi_key":"IQZRHVPMCXNVFS-UONLKORASA-N","NameAliasMer":"BRD-K03601317","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03601405","pert_iname":"BRD-K03601405","canonical_smiles":"COc1cc(C=CC(=O)n2cnc3ccccc23)cc(OC)c1OC","inchi_key":"KQZXLGLRCHGVAK-CMDGGOBGSA-N","is_touchstone":0,"pubchem_cid":"5929052","NameAliasMer":"BRD-K03601405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03608142","pert_iname":"BRD-K03608142","canonical_smiles":"COc1cccc(NC(=O)N2C[C@@H]3[C@@H]([C@@H](CO)N3C(=O)C2)c2ccc(cc2)C#CCC2CCCC2)c1","inchi_key":"GTCWMVFGOIOCEG-GTNKKZTPSA-N","NameAliasMer":"BRD-K03608142","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03608458","pert_iname":"BRD-K03608458","canonical_smiles":"Oc1ccccc1C[C@H]([C@H]1OCCNC1)c1ccccc1","inchi_key":"HZGMLKLNHBUEIR-WMZOPIPTSA-N","is_touchstone":0,"pubchem_cid":"73707562","NameAliasMer":"BRD-K03608458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03610256","pert_iname":"BRD-K03610256","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N(C(=O)c2ccccn2)C11CN(CCC(F)(F)F)C1","inchi_key":"CJVCPBULMXGFOT-DRWAEJGPSA-N","NameAliasMer":"BRD-K03610256","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03631605","pert_iname":"BRD-K03631605","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ccc(NC(=O)CCCN(C)C)cc3C1=O","inchi_key":"NGHZCWRCBPRMGW-ISCCLHIJSA-N","NameAliasMer":"BRD-K03631605","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03634222","pert_iname":"BRD-K03634222","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)C3CC3)cc2C1=O","inchi_key":"CJOIYZPSQGIVSU-KSMMKXTCSA-N","NameAliasMer":"BRD-K03634222","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03641022","pert_iname":"BRD-K03641022","canonical_smiles":"CCCNC(=O)N1C[C@]2(CCN(CC2)C(=O)C2CCOCC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO","inchi_key":"NYIJTYQJVPDGQM-QFIPXVFZSA-N","is_touchstone":0,"pubchem_cid":"60185244","NameAliasMer":"BRD-K03641022","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03643699","pert_iname":"BRD-K03643699","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO","inchi_key":"BNYRIOADMGPGIR-SELNLUPBSA-N","NameAliasMer":"BRD-K03643699","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03644600","pert_iname":"BRD-K03644600","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C1=O","inchi_key":"WYNCONGFJQZCFS-WOGXIUBCSA-N","NameAliasMer":"BRD-K03644600","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03651051","pert_iname":"BRD-K03651051","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)CC1CC1","inchi_key":"UXHPJSJBAOCQQE-PPJWLVRDSA-N","NameAliasMer":"BRD-K03651051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03651937","pert_iname":"BRD-K03651937","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4c(NC(=O)C5CCCCC5)cccc4C1=O","inchi_key":"QDRBVCQGVAHXBS-UTKFAANNSA-N","is_touchstone":0,"pubchem_cid":"44507986","NameAliasMer":"BRD-K03651937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03652504","pert_iname":"BRD-K03652504","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]2N(Cc2ccc(Oc3ccccc3)cc2)C1","inchi_key":"HJQSQTAMFLANGO-WREQKUGYSA-N","is_touchstone":0,"pubchem_cid":"54657691","NameAliasMer":"BRD-K03652504","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03669312","pert_iname":"BRD-K03669312","canonical_smiles":"CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1","inchi_key":"XTMFCURZJJHNFP-YQFWSFKMSA-N","NameAliasMer":"BRD-K03669312","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03673270","pert_iname":"BRD-K03673270","canonical_smiles":"COCC(=O)N1CC2(C1)N(CCC(F)(F)F)[C@H](CO)[C@@H]2c1ccc(C=CC)cc1","inchi_key":"WAHADWBAURCFAY-HYIIBOEBSA-N","NameAliasMer":"BRD-K03673270","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03676054","pert_iname":"BRD-K03676054","canonical_smiles":"C[C@H](NC(=O)C[C@H]1O[C@@H](CO)[C@H](NC(=O)Cc2ccccn2)C=C1)c1ccccc1","inchi_key":"GWEQQAXOIQTOQH-DVWBAYGPSA-N","NameAliasMer":"BRD-K03676054","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03679890","pert_iname":"BRD-K03679890","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1","inchi_key":"IOGMTQBPALZMTJ-IEIRFRATSA-N","NameAliasMer":"BRD-K03679890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03683936","pert_iname":"BRD-K03683936","canonical_smiles":"COc1ccc(C#Cc2cnc3O[C@H](CN(C)C(=O)CC4CC4)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","inchi_key":"DPWYORMJDFEMPA-OUDXUNEISA-N","NameAliasMer":"BRD-K03683936","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03701362","pert_iname":"BRD-K03701362","canonical_smiles":"COc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1ccccc1C","inchi_key":"XSJJKAVWGHVFMW-BRTYFSMRSA-N","NameAliasMer":"BRD-K03701362","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03704870","pert_iname":"BRD-K03704870","canonical_smiles":"CCc1ccc(OCC(=O)Nc2nnc[nH]2)cc1","inchi_key":"CBURGJOQDWHGSX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"698942","chembl_id":"CHEMBL1373057","molregno":796941,"PubChem_ID":698942,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K03704870","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03706963","pert_iname":"BRD-K03706963","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCc4ccccc4-c5ccccc5C1=O","inchi_key":"APWUXYFXBMGRIO-FONBTEPMSA-N","NameAliasMer":"BRD-K03706963","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03707297","pert_iname":"BRD-K03707297","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)Cc3ccncc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"YBLKRDGTGIUFGT-RZDWVWPCSA-N","NameAliasMer":"BRD-K03707297","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03716420","pert_iname":"BRD-K03716420","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"JZXYXAGICCVVHG-GGBSJPMNSA-N","NameAliasMer":"BRD-K03716420","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03725349","pert_iname":"BRD-K03725349","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"WCMOVSVGEGOMDB-CQAGSAPUSA-N","NameAliasMer":"BRD-K03725349","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03727241","pert_iname":"BRD-K03727241","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccc2Cl)CC[C@H]1NC(=O)C1CCOCC1","inchi_key":"FKDHCSBIQDWEMT-BHIYHBOVSA-N","NameAliasMer":"BRD-K03727241","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03735855","pert_iname":"BRD-K03735855","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)c4ccc5OCOc5c4)cc23)[C@@H](CO)O1)c6ccccc6","inchi_key":"PKVMSJKEIKOOIO-PEPHUQDDSA-N","NameAliasMer":"BRD-K03735855","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03770502","pert_iname":"BRD-K03770502","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)S(=O)(=O)c1ccccc1C","inchi_key":"YGJZTJCUYCBWQH-WRALFONMSA-N","NameAliasMer":"BRD-K03770502","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03779476","pert_iname":"BRD-K03779476","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C[C@@H]1C)S(=O)(=O)c1cn(C)cn1","inchi_key":"QWCMRWQEQWRTJY-GCKMJXCFSA-N","NameAliasMer":"BRD-K03779476","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03785392","pert_iname":"BRD-K03785392","canonical_smiles":"CCS(=O)(=O)N1[C@@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"FMUUBOBUXMLTIS-QHAWAJNXSA-N","NameAliasMer":"BRD-K03785392","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03795299","pert_iname":"BRD-K03795299","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)OCc3cn(CCCC1=O)nn3","inchi_key":"ZMFVFBQYBHAIKE-DOXZYTNZSA-N","NameAliasMer":"BRD-K03795299","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03804563","pert_iname":"BRD-K03804563","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)Cc1ccccn1","inchi_key":"CZFNYPFIGBHAGJ-HOOSLVGPSA-N","NameAliasMer":"BRD-K03804563","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03807141","pert_iname":"BRD-K03807141","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(Cc3ccccc3)nn2)CC[C@H]1NC(=O)Nc1cccc(Cl)c1","inchi_key":"QIJBHKKZJCMHEO-ZLNRFVROSA-N","NameAliasMer":"BRD-K03807141","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03808778","pert_iname":"BRD-K03808778","canonical_smiles":"CCNC[C@H]1[C@H]([C@@H](CO)N1C(=O)Cc1ccccn1)c1ccccc1","inchi_key":"QZAZRWPPKARUII-NLWGTHIKSA-N","NameAliasMer":"BRD-K03808778","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03815046","pert_iname":"BRD-K03815046","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)C6CCOCC6)cc45","inchi_key":"MOISLORHFJLABX-OSHLHTJISA-N","NameAliasMer":"BRD-K03815046","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03817886","pert_iname":"BRD-K03817886","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(cc2)N3CCN(C)CC3)OCc4cn(CCCC1=O)nn4","inchi_key":"OIASBGFOQSUHIL-VVZHRXSXSA-N","is_touchstone":0,"pubchem_cid":"44486954","NameAliasMer":"BRD-K03817886","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03829970","pert_iname":"BRD-K03829970","canonical_smiles":"CC(C)N1CCCc2c(C1)sc(NC(C)=O)c2-c1nc2ccccc2s1","inchi_key":"BBGBEKIWIWQGAB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338854","chembl_id":"CHEMBL3184690","molregno":1673981,"PubChem_ID":53338854,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K03829970","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03840522","pert_iname":"BRD-K03840522","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2ncc(C#Cc3ccncc3)cc2C1=O","inchi_key":"KOCBSPCEOSIPBH-SFYKDHMMSA-N","is_touchstone":0,"pubchem_cid":"54624473","NameAliasMer":"BRD-K03840522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03845749","pert_iname":"BRD-K03845749","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)N3CCOCC3)O[C@H]2COc2ccc(NS(C)(=O)=O)cc2C1=O","inchi_key":"VPEDYPFQYJVQKE-AYBZRNKSSA-N","NameAliasMer":"BRD-K03845749","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03857568","pert_iname":"BRD-K03857568","canonical_smiles":"Cc1ccc(Sc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1","inchi_key":"YPRWBCIJAZDVIK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"776319","chembl_id":"CHEMBL1531686","molregno":955570,"PubChem_ID":776319,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K03857568","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03864628","pert_iname":"BRD-K03864628","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)NC5CCCCC5)O[C@H]4CO)c3c2","inchi_key":"MPXYHEQTTLDTMZ-WHTZKJIOSA-N","NameAliasMer":"BRD-K03864628","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03876750","pert_iname":"BRD-K03876750","canonical_smiles":"CCCNC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCc2ccccc2)O[C@@H]1CO","inchi_key":"UYZCTKNUILRIOW-KZNAEPCWSA-N","NameAliasMer":"BRD-K03876750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03883227","pert_iname":"BRD-K03883227","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccn2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34","inchi_key":"NNNMMCMDOXLHLD-GRTAZNFBSA-N","is_touchstone":0,"pubchem_cid":"54647198","NameAliasMer":"BRD-K03883227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03888308","pert_iname":"BRD-K03888308","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(OC)c3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","inchi_key":"NFEVTECKVPPYCJ-ASHZAFPQSA-N","NameAliasMer":"BRD-K03888308","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03891150","pert_iname":"BRD-K03891150","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H]1C)OC","inchi_key":"HGUJNTNFLCOWHI-WYEJZRMESA-N","NameAliasMer":"BRD-K03891150","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03925537","pert_iname":"BRD-K03925537","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(C2)C(=O)C2CCC2)N1C(=O)c1ccccn1","inchi_key":"BMHXABSJKWWWIL-UXHICEINSA-N","NameAliasMer":"BRD-K03925537","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03935278","pert_iname":"BRD-K03935278","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC(F)(F)F)C[C@H]2[C@@H]1Oc3ccc(NS(=O)(=O)c4ccccc4)cc23","inchi_key":"AWBUKOBMSNOSJG-TVLKCDEOSA-N","NameAliasMer":"BRD-K03935278","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03936430","pert_iname":"BRD-K03936430","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc2N[C@@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)C1CCOCC1","inchi_key":"WEWNASFFNNZWGL-ZSQFBXSQSA-N","NameAliasMer":"BRD-K03936430","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03937518","pert_iname":"BRD-K03937518","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccc(C)cc2)OCc3cn(CCCC1=O)nn3","inchi_key":"VOGIWUFDXLFNKS-DXIQSLLYSA-N","NameAliasMer":"BRD-K03937518","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03954795","pert_iname":"BRD-K03954795","canonical_smiles":"COc1cc(nc(S)n1)c2ccccc2","inchi_key":"ZFOOVAVTANPKPB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"902452","chembl_id":"CHEMBL1324345","molregno":748229,"PubChem_ID":902452,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K03954795","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03957451","pert_iname":"BRD-K03957451","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"KULYSGMCKHFPFK-DOXZYTNZSA-N","is_touchstone":0,"pubchem_cid":"44487927","NameAliasMer":"BRD-K03957451","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03958924","pert_iname":"BRD-K03958924","canonical_smiles":"COc1ccc(NC(=O)N2CC[C@@H]3[C@H]2c2cc(Br)ccc2N(C)[C@@H]3CO)cc1","inchi_key":"RQZQZBODUVFKHC-DBVUQKKJSA-N","NameAliasMer":"BRD-K03958924","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03958946","pert_iname":"BRD-K03958946","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CC2CC2)Oc3cc(ccc3S1(=O)=O)c4ccc(C)cc4","inchi_key":"GCPZFZZKEDFKSA-ZYLNGJIFSA-N","NameAliasMer":"BRD-K03958946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03969729","pert_iname":"BRD-K03969729","canonical_smiles":"CC(C)NC(=O)N1[C@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"GQNJFXBZXQABNJ-AQNXPRMDSA-N","NameAliasMer":"BRD-K03969729","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03981069","pert_iname":"BRD-K03981069","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"KOLIFEMIJDNSLG-WYEJZRMESA-N","NameAliasMer":"BRD-K03981069","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03992415","pert_iname":"BRD-K03992415","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(C1)C(=O)Nc1cccc(F)c1)C(=O)c1cccnc1","inchi_key":"GBUWESMSGGKWQH-HSZRJFAPSA-N","NameAliasMer":"BRD-K03992415","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03995514","pert_iname":"BRD-K03995514","canonical_smiles":"C[C@H](O)C#Cc1cnc2O[C@@H](CN(C)CC3CCOCC3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"AEYCXANGZGGWKX-KGYLXKDPSA-N","NameAliasMer":"BRD-K03995514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04006812","pert_iname":"BRD-K04006812","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2","inchi_key":"KLTTUROVXNDFDZ-HOJAQTOUSA-N","NameAliasMer":"BRD-K04006812","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04007716","pert_iname":"BRD-K04007716","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2C(=O)O)Oc3cc(ccc3S1(=O)=O)c4ccc(F)cc4","inchi_key":"KSASPYMRGHUFQD-IOKPGSKQSA-N","NameAliasMer":"BRD-K04007716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04009734","pert_iname":"BRD-K04009734","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCN2CCCCC2)C=C[C@@H]1NC(=O)c1cccnc1","inchi_key":"VGDFEWNPUKUXSQ-CEXWTWQISA-N","NameAliasMer":"BRD-K04009734","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04013642","pert_iname":"BRD-K04013642","canonical_smiles":"C[C@H](O)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(CC3CCOCC3)C[C@H]12","inchi_key":"BFTPGHPTOTYTCQ-ZZQRAECTSA-N","is_touchstone":0,"pubchem_cid":"54669272","NameAliasMer":"BRD-K04013642","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04021425","pert_iname":"BRD-K04021425","canonical_smiles":"COc1ccc(CN2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)N4CCc5ccccc5C4)CC[C@H]23)cc1","inchi_key":"MWUVOMKQDMDDFC-GYUKIKGESA-N","is_touchstone":0,"pubchem_cid":"54659765","NameAliasMer":"BRD-K04021425","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04021565","pert_iname":"BRD-K04021565","canonical_smiles":"O=C(NC1CCCCC1)N1[C@H]2CNC[C@@H]1[C@H]2c1ccc(cc1)-c1ccc(cc1)C#N","inchi_key":"AVQSPESFKIDNPH-BKFWDETESA-N","NameAliasMer":"BRD-K04021565","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04025047","pert_iname":"BRD-K04025047","canonical_smiles":"O[C@H]1CN[C@@H]2CC[C@H](CC(=O)Nc3nccs3)O[C@H]2COC1","inchi_key":"LPUMVFGYOYFXDR-QCNOEVLYSA-N","is_touchstone":0,"pubchem_cid":"54657913","NameAliasMer":"BRD-K04025047","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04046003","pert_iname":"BRD-K04046003","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3c(NC(=O)c4nc5ccccc5s4)cccc3C1=O","inchi_key":"HIQVTQYFSNAZIX-UYXZNNOOSA-N","is_touchstone":0,"pubchem_cid":"44499177","NameAliasMer":"BRD-K04046003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04058031","pert_iname":"BRD-K04058031","canonical_smiles":"CS(=O)(=O)N1[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)N1CCCCC1","inchi_key":"WZTANFXJBQNXHQ-VXSCBNMQSA-N","NameAliasMer":"BRD-K04058031","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04061325","pert_iname":"BRD-K04061325","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]([C@H]1C(=O)NCCc1ccncc1)N2CC1CC1","inchi_key":"FIQPJBHILIXVDO-ZDEZRRDYSA-N","NameAliasMer":"BRD-K04061325","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04073989","pert_iname":"BRD-K04073989","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1ccc2OCOc2c1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"ADONDIFMYIEKMI-PNCHPQGNSA-N","NameAliasMer":"BRD-K04073989","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04076294","pert_iname":"BRD-K04076294","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3CC1=O","inchi_key":"BTOKSVPFEBLMIX-RDXDNIQESA-N","is_touchstone":0,"pubchem_cid":"44507462","NameAliasMer":"BRD-K04076294","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04078927","pert_iname":"BRD-K04078927","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]2N[C@@H]1C(=O)NCCN1CCCCC1","inchi_key":"FYGMFPVOHAHUKR-MPJJRAAHSA-N","NameAliasMer":"BRD-K04078927","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K04124609","pert_iname":"BRD-K04124609","canonical_smiles":"CNC[C@H]1Oc2c(NS(=O)(=O)c3ccc(OC)cc3)cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"QOQOLXTVYWSIIG-GCKMJXCFSA-N","NameAliasMer":"BRD-K04124609","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K04139743","pert_iname":"BRD-K04139743","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(C1)C(=O)CN1CCOCC1)C(C)=O","inchi_key":"HUFFCJXPTCNNEK-LJQANCHMSA-N","NameAliasMer":"BRD-K04139743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04147035","pert_iname":"BRD-K04147035","canonical_smiles":"CCC(=O)N1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]12)C(=O)NCCCN(C)C","inchi_key":"GDXCTQXPLLMICC-KYXKYNKESA-N","NameAliasMer":"BRD-K04147035","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04153348","pert_iname":"BRD-K04153348","canonical_smiles":"CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c3c(C(=O)N(C[C@@H]1C)[C@H](C)CO)n(C)c4ccccc34","inchi_key":"QLIZXZIZGKFZES-XXAUWVGASA-N","NameAliasMer":"BRD-K04153348","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04156788","pert_iname":"BRD-K04156788","canonical_smiles":"Brc1ccccc1C(=O)Nc2ccccc2","inchi_key":"BHHGABOCAHPYMA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25126","chembl_id":"CHEMBL1708490","molregno":1089221,"PubChem_ID":25126,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K04156788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04188046","pert_iname":"BRD-K04188046","canonical_smiles":"Oc1ccc(cc1O)C(=O)Cn2ccnc2","inchi_key":"JHQYDDFNYJJOIA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"52780","chembl_id":"CHEMBL349641","molregno":271580,"PubChem_ID":52780,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K04188046","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04192660","pert_iname":"BRD-K04192660","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)CN1CCOCC1)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"RQPOLBJBOCWUQJ-WRALFONMSA-N","NameAliasMer":"BRD-K04192660","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04206413","pert_iname":"BRD-K04206413","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"WNHZFTQVONQUSH-MFHCWRBVSA-N","NameAliasMer":"BRD-K04206413","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04229162","pert_iname":"BRD-K04229162","canonical_smiles":"CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1","inchi_key":"XTMFCURZJJHNFP-HDEZJCGLSA-N","NameAliasMer":"BRD-K04229162","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04230416","pert_iname":"BRD-K04230416","canonical_smiles":"COc1ccc(cc1)C(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)NCC4CC4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"IGRBOWQNYYEHHT-PWWKTKHKSA-N","NameAliasMer":"BRD-K04230416","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04232710","pert_iname":"BRD-K04232710","canonical_smiles":"COCC(=O)N1CC[C@@H]2[C@H]1c1cc(ccc1N[C@@H]2CO)C#Cc1ccc(F)cc1","inchi_key":"BXHWESSKUTYEBR-ZEYPLWLESA-N","NameAliasMer":"BRD-K04232710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04237106","pert_iname":"BRD-K04237106","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)[C@H](CN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N)OC","inchi_key":"YDHXSWOLXDIZHC-MQRVUQIVSA-N","NameAliasMer":"BRD-K04237106","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04238564","pert_iname":"BRD-K04238564","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)CCCN(C)C)cc3C1=O","inchi_key":"XJDNFUDAKLJUOC-XDZDDBEASA-N","is_touchstone":0,"pubchem_cid":"44494921","NameAliasMer":"BRD-K04238564","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04239420","pert_iname":"BRD-K04239420","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(Cc3ccncc3)CCCCN12)c1ccc(cc1)C1=CCCC1","inchi_key":"IIEQDBKKVIBHJT-GSDHBNRESA-N","NameAliasMer":"BRD-K04239420","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04251331","pert_iname":"BRD-K04251331","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"UYCGUZMTEQILNL-KSMMKXTCSA-N","NameAliasMer":"BRD-K04251331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04260462","pert_iname":"BRD-K04260462","canonical_smiles":"CNC[C@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"LZCYHHOYYPSMEH-SQGPQFPESA-N","NameAliasMer":"BRD-K04260462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04261044","pert_iname":"BRD-K04261044","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C#CC4(O)CCCC4)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO","inchi_key":"BLVPPUGYXWKWFY-WOVHNISZSA-N","NameAliasMer":"BRD-K04261044","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04262969","pert_iname":"BRD-K04262969","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@@H]([C@H]1C(=O)N1CCc3ccccc3C1)N2CC1CC1","inchi_key":"MQRDGSKRUJYVOI-ZXMXYHOLSA-N","NameAliasMer":"BRD-K04262969","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04266880","pert_iname":"BRD-K04266880","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)C1CCC1","inchi_key":"SOWLUFZCEZLFQE-SKGKWCPFSA-N","NameAliasMer":"BRD-K04266880","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04267190","pert_iname":"BRD-K04267190","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cc(F)ccc2F)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"JRAPIMFHFBSUKE-ZAESVHBDSA-N","NameAliasMer":"BRD-K04267190","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04278887","pert_iname":"BRD-K04278887","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)Oc4cc(ccc4S1(=O)=O)C5=CCCCC5","inchi_key":"ZBKDHRFNQBVZSS-OSOCVKALSA-N","NameAliasMer":"BRD-K04278887","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04279026","pert_iname":"BRD-K04279026","canonical_smiles":"O=S(=O)(N1CCN(CC1)S(=O)(=O)c2ccccn2)c3ccc4OCCOc4c3","inchi_key":"ZIHZMWJPJKTMSZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25243746","chembl_id":"CHEMBL1092463","molregno":619732,"PubChem_ID":25243746,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K04279026","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04284624","pert_iname":"BRD-K04284624","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc3cc(ccc3S1(=O)=O)c4ccc(cc4)C(=O)N(C)C","inchi_key":"SWUCWXMCDNCWDY-GOHWNWGWSA-N","NameAliasMer":"BRD-K04284624","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04288183","pert_iname":"BRD-K04288183","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)c3cccc(F)c3)c3ccccc23)N1C(=O)C1CCOCC1","inchi_key":"RAIYMEHSZRPCGC-BHDDXSALSA-N","NameAliasMer":"BRD-K04288183","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04289865","pert_iname":"BRD-K04289865","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3c(NC(=O)NC4CCCCC4)cccc3C1=O","inchi_key":"NHGHJDDGJPIKGB-ISCCLHIJSA-N","is_touchstone":0,"pubchem_cid":"44497175","NameAliasMer":"BRD-K04289865","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04291521","pert_iname":"BRD-K04291521","canonical_smiles":"CS(=O)(=O)N1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)N1CCCCC1","inchi_key":"WZTANFXJBQNXHQ-YJMBLLCNSA-N","NameAliasMer":"BRD-K04291521","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04309313","pert_iname":"BRD-K04309313","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4cc(ccc4S1(=O)=O)c5ccncc5","inchi_key":"KBDYTXJNXXZTGD-OVWOLCBMSA-N","is_touchstone":0,"pubchem_cid":"54627211","NameAliasMer":"BRD-K04309313","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04321001","pert_iname":"BRD-K04321001","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@@H](CC(=O)N(C)C[C@@H]1O2)c1ccccc1)C#N","inchi_key":"CIRYYAWURCKBQH-YWUUFRFPSA-N","NameAliasMer":"BRD-K04321001","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K04328580","pert_iname":"BRD-K04328580","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc4ccc(NS(=O)(=O)C)cc4CC1=O","inchi_key":"PFQWGWQENUDDJX-JVAFGIKQSA-N","NameAliasMer":"BRD-K04328580","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04340915","pert_iname":"BRD-K04340915","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccc(F)cc1)C[C@]31CN(Cc2ccccn2)C1","inchi_key":"JXCOUSRHXUUARO-RUZDIDTESA-N","NameAliasMer":"BRD-K04340915","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04361415","pert_iname":"BRD-K04361415","canonical_smiles":"CCS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2CC1CCCC1)c1ccccc1","inchi_key":"CJXWLRNZKMQXON-RTBURBONSA-N","is_touchstone":0,"pubchem_cid":"60192075","NameAliasMer":"BRD-K04361415","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04362735","pert_iname":"BRD-K04362735","canonical_smiles":"O=C(NC1CCCC1)N1[C@H]2CNC[C@@H]1[C@@H]2c1ccc(cc1)-c1cccnc1","inchi_key":"NLCKAQRYGVHNGD-AERCQKQUSA-N","is_touchstone":0,"pubchem_cid":"60184879","NameAliasMer":"BRD-K04362735","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04363266","pert_iname":"BRD-K04363266","canonical_smiles":"CC(=NOC(=O)c1ccc(Cl)cc1)c2nccs2","inchi_key":"KSHSYBSEZAKVGL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5524575","chembl_id":"CHEMBL1093346","molregno":619984,"PubChem_ID":5524575,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K04363266","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04364654","pert_iname":"BRD-K04364654","canonical_smiles":"COc1ccccc1S(=O)(=O)N1[C@H]2CNC[C@@H]1[C@@H]2c1ccc(cc1)-c1ccncc1","inchi_key":"MITDCEQWVIFCFM-NPHXMPSESA-N","NameAliasMer":"BRD-K04364654","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04366697","pert_iname":"BRD-K04366697","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N([C@@H]1C(O)=O)C(=O)c1ccccn1","inchi_key":"PPTZIPDIUOVGPF-PZBISTMVSA-N","NameAliasMer":"BRD-K04366697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04367289","pert_iname":"BRD-K04367289","canonical_smiles":"CC(C)NC(=O)N1[C@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"GQNJFXBZXQABNJ-VAMGGRTRSA-N","NameAliasMer":"BRD-K04367289","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04371396","pert_iname":"BRD-K04371396","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(OC)c3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"NFEVTECKVPPYCJ-IOKPGSKQSA-N","NameAliasMer":"BRD-K04371396","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04371509","pert_iname":"BRD-K04371509","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NC4CCCC4)O[C@@H]3CO)c2c1","inchi_key":"BEWGTMHICYCEOA-LBLLVPRASA-N","NameAliasMer":"BRD-K04371509","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04380254","pert_iname":"BRD-K04380254","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc4ccc(NS(=O)(=O)C)cc4C1=O","inchi_key":"MYLZFEJTJGFFCG-LJKQEARRSA-N","is_touchstone":0,"pubchem_cid":"54613919","NameAliasMer":"BRD-K04380254","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04388421","pert_iname":"BRD-K04388421","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(ccc1N(C)[C@H]2CO)C#Cc1cccnc1","inchi_key":"XFZXYNJZDQRLIG-YGPDHOBYSA-N","NameAliasMer":"BRD-K04388421","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04395157","pert_iname":"BRD-K04395157","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2cnccn2)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","inchi_key":"OAEJMSHQDKFBTQ-VCBZYWHSSA-N","NameAliasMer":"BRD-K04395157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04402444","pert_iname":"BRD-K04402444","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO","inchi_key":"YSHLOQAWMNLOEI-MZYLBHOOSA-N","NameAliasMer":"BRD-K04402444","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K04418684","pert_iname":"BRD-K04418684","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(CC3)C(=O)Nc3c(C)noc3C)C(=O)Nc3ccc(F)cc3)n(C)c2c1","inchi_key":"UJHMBSRJMYXUMX-VWLOTQADSA-N","NameAliasMer":"BRD-K04418684","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K04443175","pert_iname":"BRD-K04443175","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)Nc1c(C)noc1C","inchi_key":"DJGRJRLVSKCCNZ-ZENTWMBTSA-N","NameAliasMer":"BRD-K04443175","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K04512584","pert_iname":"BRD-K04512584","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(C1)S(C)(=O)=O)C(=O)C1CCC1","inchi_key":"GSHVRPGKGLBQJS-QGZVFWFLSA-N","NameAliasMer":"BRD-K04512584","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04515815","pert_iname":"BRD-K04515815","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@H]1NC(=O)C1CCOCC1","inchi_key":"BBKVVMQWFBDXMC-OTWHNJEPSA-N","NameAliasMer":"BRD-K04515815","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04516579","pert_iname":"BRD-K04516579","canonical_smiles":"Oc1ccc(Nc2ccccc2F)c2cccnc12","inchi_key":"BZAFKZSUKIHVCI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338819","NameAliasMer":"BRD-K04516579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04518829","pert_iname":"BRD-K04518829","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(C)c2)OCc3cnnn3CCCC1=O","inchi_key":"JFBDPIUUNLHCPK-MZKRTTBSSA-N","NameAliasMer":"BRD-K04518829","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04521490","pert_iname":"BRD-K04521490","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1","inchi_key":"WFGAJOALFFTPKS-JKSBSHDWSA-N","NameAliasMer":"BRD-K04521490","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04533640","pert_iname":"BRD-K04533640","canonical_smiles":"C[C@H](NC(=O)C[C@H]1O[C@H](CO)[C@H](NC(=O)Cc2ccccn2)C=C1)c1ccccc1","inchi_key":"GWEQQAXOIQTOQH-VRXWPRPYSA-N","NameAliasMer":"BRD-K04533640","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04534322","pert_iname":"BRD-K04534322","canonical_smiles":"COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(NC(=O)C)c4)c5ccccc53","inchi_key":"GVBLVLNWRIZMPQ-MREBWLGESA-N","is_touchstone":0,"pubchem_cid":"44511132","NameAliasMer":"BRD-K04534322","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04540960","pert_iname":"BRD-K04540960","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4ccc(NC(=O)C5CCCCC5)cc4CC1=O","inchi_key":"CMTIPOGQFXEGCZ-XLCATFGMSA-N","is_touchstone":0,"pubchem_cid":"44617339","NameAliasMer":"BRD-K04540960","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04561891","pert_iname":"BRD-K04561891","canonical_smiles":"O=C(CN1CCOCC1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1ccncc1","inchi_key":"UULWUHWBVDYESO-XVAYZXCPSA-N","NameAliasMer":"BRD-K04561891","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04562016","pert_iname":"BRD-K04562016","canonical_smiles":"COc1ccccc1CN1[C@H]2CNC[C@@H]1[C@@H]2c1ccc(cc1)-c1cccc(c1)C#N","inchi_key":"DZFUMUWZXBFXFA-OCYIUTNCSA-N","is_touchstone":0,"pubchem_cid":"60184860","NameAliasMer":"BRD-K04562016","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04566325","pert_iname":"BRD-K04566325","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H](C)NC[C@H]1C","inchi_key":"FAXXRWNSKSYYIM-MCFFVMPBSA-N","NameAliasMer":"BRD-K04566325","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04570341","pert_iname":"BRD-K04570341","canonical_smiles":"CO[C@H](C(=O)N(C)C[C@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@H]1C)[C@@H](C)CO)c4ccccc4","inchi_key":"DVGPQCDULGSEFB-SSCOXSIPSA-N","NameAliasMer":"BRD-K04570341","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04574057","pert_iname":"BRD-K04574057","canonical_smiles":"Cn1cnc(CCNC(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3ccc(cc3)C(F)(F)F)O2)c1","inchi_key":"TWGHTEGHSVIJBR-MYGLTJDJSA-N","NameAliasMer":"BRD-K04574057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04575404","pert_iname":"BRD-K04575404","canonical_smiles":"CO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"SBBAPVWHPDIFCH-LVCYWYKZSA-N","NameAliasMer":"BRD-K04575404","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04577097","pert_iname":"BRD-K04577097","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCc3ccc(cc3)-c3ccccc3)O[C@@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"DRCDGYYITPZHEH-HYRLGQOJSA-N","NameAliasMer":"BRD-K04577097","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04585040","pert_iname":"BRD-K04585040","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCN2CCCC2)CC[C@H]1NC(=O)c1cccc(F)c1","inchi_key":"DCVAKYLGJMAIQD-GUDVDZBRSA-N","NameAliasMer":"BRD-K04585040","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04588345","pert_iname":"BRD-K04588345","canonical_smiles":"COc1cccc(c1)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N([C@H]1C#N)C(=O)c1ccccn1","inchi_key":"RQNIZPLHIPGYGU-CCDWMCETSA-N","NameAliasMer":"BRD-K04588345","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04605510","pert_iname":"BRD-K04605510","canonical_smiles":"COc1ccc(C#Cc2cnc3O[C@@H](CN(C)C(=O)CC4CC4)[C@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1","inchi_key":"DPWYORMJDFEMPA-GOHWNWGWSA-N","NameAliasMer":"BRD-K04605510","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04613932","pert_iname":"BRD-K04613932","canonical_smiles":"OC[C@H]1Nc2ccc(Br)cc2[C@H]2[C@@H]1CCN2C(=O)C1CCOCC1","inchi_key":"REIPENKEAUIUGY-KBRIMQKVSA-N","NameAliasMer":"BRD-K04613932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04617562","pert_iname":"BRD-K04617562","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"HNFJEPMYRFFBAZ-GHIUXRNCSA-N","is_touchstone":0,"pubchem_cid":"44492116","NameAliasMer":"BRD-K04617562","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04618303","pert_iname":"BRD-K04618303","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@@H]2Oc3ncc(C#Cc4ccncc4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)c1","inchi_key":"IVQXIBZAZBUJJC-GNMOFYLKSA-N","NameAliasMer":"BRD-K04618303","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04627808","pert_iname":"BRD-K04627808","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(OC)c3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"NFEVTECKVPPYCJ-SEXOINJZSA-N","NameAliasMer":"BRD-K04627808","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04630954","pert_iname":"BRD-K04630954","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCc3cccc(F)c3)CC[C@H]2N(C1)C(=O)c1ccncc1","inchi_key":"VWRSVZSWDSMGOW-MBDNFAEBSA-N","NameAliasMer":"BRD-K04630954","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04632192","pert_iname":"BRD-K04632192","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","inchi_key":"WIJHLCNCWFONNF-PNLZDCPESA-N","is_touchstone":0,"pubchem_cid":"44486770","NameAliasMer":"BRD-K04632192","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04632406","pert_iname":"BRD-K04632406","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2ccc3OCOc3c2)CC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1","inchi_key":"WVRHSCPXBJSNMQ-YRISNDGFSA-N","NameAliasMer":"BRD-K04632406","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04643052","pert_iname":"BRD-K04643052","canonical_smiles":"CS(=O)(=O)N1[C@H]2Cn3c(cccc3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCc1ccccc1","inchi_key":"BTVFIDRKUITRHL-IAAVTCLWSA-N","NameAliasMer":"BRD-K04643052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04643065","pert_iname":"BRD-K04643065","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)Nc2ccc(cc2)C(F)(F)F)CC[C@H]1NC(=O)c1cccnc1","inchi_key":"JHFKDWZHMFMOKL-OTWHNJEPSA-N","NameAliasMer":"BRD-K04643065","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04648846","pert_iname":"BRD-K04648846","canonical_smiles":"CC(C)OC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"IKLKAEKDATVYNM-JZXOWHBKSA-N","NameAliasMer":"BRD-K04648846","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04650027","pert_iname":"BRD-K04650027","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@@H](CN(C)Cc4ccc(cc4)C(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)Cc3c2","inchi_key":"MMCQQUXWRQHPLM-DGIFUFQNSA-N","is_touchstone":0,"pubchem_cid":"44495105","chembl_id":"CHEMBL2356872","molregno":1534061,"PubChem_ID":44495105,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K04650027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04669648","pert_iname":"BRD-K04669648","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccsc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"ROXJHZXKWGUYER-OUDXUNEISA-N","NameAliasMer":"BRD-K04669648","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04676863","pert_iname":"BRD-K04676863","canonical_smiles":"Cc1cc(F)cc(C)c1Cn2cnc3n(ncc3c2=O)C(C)(C)C","inchi_key":"XIVMYUBMIRSGDM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142109","chembl_id":"CHEMBL1697915","molregno":1078646,"PubChem_ID":44142109,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K04676863","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04680237","pert_iname":"BRD-K04680237","canonical_smiles":"CCCNC(=O)N[C@H]1C=C[C@H](CC(=O)NCCc2ccccc2)O[C@@H]1CO","inchi_key":"UYZCTKNUILRIOW-FGTMMUONSA-N","NameAliasMer":"BRD-K04680237","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04682465","pert_iname":"BRD-K04682465","canonical_smiles":"CCCNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@@H](CO)O1","inchi_key":"KFOACEMMMUKWEO-AMZDVIMWSA-N","NameAliasMer":"BRD-K04682465","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04687955","pert_iname":"BRD-K04687955","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@H]([C@@H]1C(=O)NCc1ccc3OCOc3c1)N2Cc1cccnc1","inchi_key":"NQAPPCYATWXMBW-GCAWGGIMSA-N","NameAliasMer":"BRD-K04687955","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04695623","pert_iname":"BRD-K04695623","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N(C[C@@H]2C)[C@H](C)CO","inchi_key":"FXIXTIXYCSOXIT-LWPQGVMLSA-N","is_touchstone":0,"pubchem_cid":"44491899","NameAliasMer":"BRD-K04695623","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04696500","pert_iname":"BRD-K04696500","canonical_smiles":"CCC(=O)NC[C@H]1[C@H]([C@H](CO)N1C(=O)C1CCC1)c1ccccc1","inchi_key":"USKATFAIQYPQIB-XYJFISCASA-N","NameAliasMer":"BRD-K04696500","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04701379","pert_iname":"BRD-K04701379","canonical_smiles":"CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1","inchi_key":"ZCDZHCWZNJFIKB-ZZCKCESHSA-N","NameAliasMer":"BRD-K04701379","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04718515","pert_iname":"BRD-K04718515","canonical_smiles":"CO[C@H](CN(C)C(=O)c1ccc2OCOc2c1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"ADONDIFMYIEKMI-IUKKYPGJSA-N","NameAliasMer":"BRD-K04718515","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04722205","pert_iname":"BRD-K04722205","canonical_smiles":"[O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)c2ccc(Cl)cc2)c2cccnc12","inchi_key":"KLNPVNZJCWIQSK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3953303","chembl_id":"CHEMBL226115","molregno":379282,"PubChem_ID":3953303,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K04722205","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04729818","pert_iname":"BRD-K04729818","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)Cc2cccnc2)N1C(=O)C1CCOCC1","inchi_key":"NBXDACJPDTYBQC-FYYLOGMGSA-N","NameAliasMer":"BRD-K04729818","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04733502","pert_iname":"BRD-K04733502","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"NWAOHTRJRZZISF-GHTOCUPCSA-N","is_touchstone":0,"pubchem_cid":"44483925","NameAliasMer":"BRD-K04733502","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04745699","pert_iname":"BRD-K04745699","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]2N(C1)C(=O)Cc1ccccc1","inchi_key":"JKLIXGQQXOXZKK-KEVKATSASA-N","NameAliasMer":"BRD-K04745699","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04749191","pert_iname":"BRD-K04749191","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc4cn(CCCC1=O)nn4","inchi_key":"WYPGSQIBOYUSAK-CZSZKKDXSA-N","NameAliasMer":"BRD-K04749191","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04750859","pert_iname":"BRD-K04750859","canonical_smiles":"CCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)c1cnccn1","inchi_key":"VTGHQTOBEXVTNQ-SJLPKXTDSA-N","NameAliasMer":"BRD-K04750859","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04753511","pert_iname":"BRD-K04753511","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1cncnc1)C(=O)N1CCc2ccccc2C1","inchi_key":"YCXBLOUOQVZMFH-WHAQVLKXSA-N","NameAliasMer":"BRD-K04753511","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K04772033","pert_iname":"BRD-K04772033","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H]1C)OC","inchi_key":"ALCDIEWMKTXBKO-ZRGWGRIASA-N","NameAliasMer":"BRD-K04772033","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K04798077","pert_iname":"BRD-K04798077","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc3ncc(/C=C/c4ccccc4)cc3C1=O","inchi_key":"FQANFRRZYSNNGV-WEEIDUKRSA-N","NameAliasMer":"BRD-K04798077","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K04803823","pert_iname":"BRD-K04803823","canonical_smiles":"COc1ccccc1CN1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1cccc(c1)C#N","inchi_key":"QOVFPCHJGWGUIZ-OCYIUTNCSA-N","NameAliasMer":"BRD-K04803823","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04831789","pert_iname":"BRD-K04831789","canonical_smiles":"CN(C)C(=O)C[C@H]1O[C@@H](CO)[C@@H](NC(=O)c2ccc(F)cc2)C=C1","inchi_key":"AKLLRXAVVXEIMF-KKUMJFAQSA-N","NameAliasMer":"BRD-K04831789","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04832618","pert_iname":"BRD-K04832618","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"LMYACBAJSFEPOG-JIXXDEQJSA-N","NameAliasMer":"BRD-K04832618","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04847305","pert_iname":"BRD-K04847305","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)[C@@H]2CCCN2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"PIMBJQHAALXIRA-YDNHHRFVSA-N","NameAliasMer":"BRD-K04847305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04856990","pert_iname":"BRD-K04856990","canonical_smiles":"COc1ccccc1NC(=O)N1CCCCN2[C@@H](CO)[C@@H]([C@@H]2C1)c1ccc(cc1)C#CC1CC1","inchi_key":"AHQYKPATUFYNTP-OHSXHVKISA-N","is_touchstone":0,"pubchem_cid":"60193560","chembl_id":"CHEMBL3560685","molregno":1942436,"PubChem_ID":60193560,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K04856990","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04873321","pert_iname":"BRD-K04873321","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](CC(=O)N(C)C[C@@H]1O2)c1ccccc1)C#N","inchi_key":"CIRYYAWURCKBQH-VBWPBTNGSA-N","NameAliasMer":"BRD-K04873321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04882719","pert_iname":"BRD-K04882719","canonical_smiles":"CCOC(=O)N(C)C[C@H]1OCc2cn(CCCC(=O)N(C[C@H]1C)[C@@H](C)CO)nn2","inchi_key":"OBJUKURLMFMQOH-HLLBOEOZSA-N","NameAliasMer":"BRD-K04882719","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04890734","pert_iname":"BRD-K04890734","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@@H]12)C(=O)Cc1ccccn1","inchi_key":"XSUKZVLFZXUSSS-REUBFRLUSA-N","NameAliasMer":"BRD-K04890734","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04922291","pert_iname":"BRD-K04922291","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO","inchi_key":"JYNGQINEBKOLSY-IUKKYPGJSA-N","NameAliasMer":"BRD-K04922291","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04930762","pert_iname":"BRD-K04930762","canonical_smiles":"Cc1ccc(NS(=O)(=O)c2cc3OCC(=O)Nc3cc2Cl)cc1C","inchi_key":"NLCUMMKSKTZTBQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138090","NameAliasMer":"BRD-K04930762","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04937680","pert_iname":"BRD-K04937680","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO","inchi_key":"YSHLOQAWMNLOEI-WWNPGLIZSA-N","NameAliasMer":"BRD-K04937680","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04983929","pert_iname":"BRD-K04983929","canonical_smiles":"CC(C)NC(=O)N1[C@H](CO)[C@H](c2ccccc2)C11CN(C1)C(=O)Cc1cccnc1","inchi_key":"SIKHWUIDTFHNIZ-CTNGQTDRSA-N","NameAliasMer":"BRD-K04983929","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04985042","pert_iname":"BRD-K04985042","canonical_smiles":"COCC(=O)N1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]12)C(=O)N1CCOCC1","inchi_key":"OPCBHRVVWMXJRO-PJIZGREPSA-N","NameAliasMer":"BRD-K04985042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04986062","pert_iname":"BRD-K04986062","canonical_smiles":"CC(N)=C(C#N)C(=O)COC(=O)c1cc(C)n(c1C)-c1ccc(F)cc1","inchi_key":"KWWYTJBDJJMHJQ-SFQUDFHCSA-N","is_touchstone":0,"pubchem_cid":"5742565","NameAliasMer":"BRD-K04986062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04993985","pert_iname":"BRD-K04993985","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)Cc2c1","inchi_key":"VNWGQZGENSFMNJ-GUXCAODWSA-N","NameAliasMer":"BRD-K04993985","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05001416","pert_iname":"BRD-K05001416","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(C(=O)Cc3ccccc3)c3ccccc23)N1S(=O)(=O)c1ccccc1","inchi_key":"JVDZBXYYJOYVHG-OYRHQHFDSA-N","NameAliasMer":"BRD-K05001416","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05002121","pert_iname":"BRD-K05002121","canonical_smiles":"C(Nc1ccnc(n1)N1CCOc2ccccc12)c1ccccc1","inchi_key":"WXPKUCPLOMXGDS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"49852180","NameAliasMer":"BRD-K05002121","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05004643","pert_iname":"BRD-K05004643","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1ccccc1F","inchi_key":"GMNZGGJWOJJWDN-KXTWHKPSSA-N","NameAliasMer":"BRD-K05004643","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05025838","pert_iname":"BRD-K05025838","canonical_smiles":"COc1cccc(c1)C(=O)Nc1ccc2OC[C@H]3O[C@H](CC(=O)NCCCN4CCOCC4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"ADKYEMYUARXISC-GYGTVUFYSA-N","NameAliasMer":"BRD-K05025838","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05032830","pert_iname":"BRD-K05032830","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2c(C)noc2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"LBGXIXNVJUEMSO-VKIDHGPPSA-N","NameAliasMer":"BRD-K05032830","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05041276","pert_iname":"BRD-K05041276","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"UDLZIJJYMLYVSF-STWLZBDKSA-N","NameAliasMer":"BRD-K05041276","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05050883","pert_iname":"BRD-K05050883","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CC2CCCC2)O1","inchi_key":"QGGFARYSPQJNIH-XSDIEEQYSA-N","NameAliasMer":"BRD-K05050883","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05051567","pert_iname":"BRD-K05051567","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"YEGLVGBFCXLPBD-RNHFSVANSA-N","NameAliasMer":"BRD-K05051567","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05051664","pert_iname":"BRD-K05051664","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc3cc(ccc3S1(=O)=O)c4ccncc4","inchi_key":"MAQXNBBOUPRBOV-ISJBWFOZSA-N","is_touchstone":0,"pubchem_cid":"54621065","NameAliasMer":"BRD-K05051664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05078233","pert_iname":"BRD-K05078233","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"NDGBDPWBOPYDPZ-YDHSSHFGSA-N","NameAliasMer":"BRD-K05078233","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05087650","pert_iname":"BRD-K05087650","canonical_smiles":"CN1CCN(CC1)C(=O)c1cc2CN([C@H](CCO)c2c(n1)-c1cccc(c1)-c1cccnc1)C(=O)CC1CC1","inchi_key":"QQJSYFVCSFLXNW-HHHXNRCGSA-N","NameAliasMer":"BRD-K05087650","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05098996","pert_iname":"BRD-K05098996","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)OCc4cn(CCCC1=O)nn4","inchi_key":"SYWTUHWEQAODFK-BCQCSXDESA-N","NameAliasMer":"BRD-K05098996","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05111274","pert_iname":"BRD-K05111274","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc3ncc(C#CC(C)(C)O)cc3C1=O","inchi_key":"HVXCQDGXUZNQFT-IECBHUPTSA-N","NameAliasMer":"BRD-K05111274","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05130619","pert_iname":"BRD-K05130619","canonical_smiles":"COc1ccc(cc1)c2cnc3O[C@H](CN(C)C(=O)C4CCCCC4)[C@H](C)CN([C@@H](C)CO)C(=O)c3c2","inchi_key":"BHKYXVBLKIOFCQ-BVFVYWQFSA-N","NameAliasMer":"BRD-K05130619","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05132143","pert_iname":"BRD-K05132143","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(Cc3cccnc3)CCCCN12)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"ORVIWTYNJHNTDZ-DSKOIYIMSA-N","NameAliasMer":"BRD-K05132143","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05150608","pert_iname":"BRD-K05150608","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"LFSFSXVVLAKPPY-ZVJSOJQNSA-N","NameAliasMer":"BRD-K05150608","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05153001","pert_iname":"BRD-K05153001","canonical_smiles":"CC(=O)C(C(=O)C)c1c(Cl)c(O)c(O)c2c(coc12)C(=O)c3ccccc3","inchi_key":"IIXFNJQVQREYEM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"665013","chembl_id":"CHEMBL1493396","molregno":917280,"PubChem_ID":665013,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K05153001","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05156496","pert_iname":"BRD-K05156496","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)NC[C@H]1C","inchi_key":"JSRBXIHVEPNVJQ-LAPQFRIASA-N","NameAliasMer":"BRD-K05156496","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05174693","pert_iname":"BRD-K05174693","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"HCQLERWFCRODCT-FVCFNFBRSA-N","is_touchstone":0,"pubchem_cid":"44487030","NameAliasMer":"BRD-K05174693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05197617","pert_iname":"BRD-K05197617","canonical_smiles":"Cc1ccc2nc(Nc3ccccc3)cc(C)c2c1","inchi_key":"BFOWTYGBWYCXKR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"687170","chembl_id":"CHEMBL1493302","molregno":917186,"PubChem_ID":687170,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K05197617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05197946","pert_iname":"BRD-K05197946","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"RZTDCHBKGWJHSA-ZRLASMASSA-N","NameAliasMer":"BRD-K05197946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05204496","pert_iname":"BRD-K05204496","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4ccc(NC(=O)CCCCCC(=O)Nc5ccccc5N)cc4C1=O","inchi_key":"OZGUWOVUTOMERU-MSVYEENVSA-N","is_touchstone":0,"pubchem_cid":"44506549","NameAliasMer":"BRD-K05204496","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05205967","pert_iname":"BRD-K05205967","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"JGNQIWALOVNPJK-GLDPYIMESA-N","is_touchstone":0,"pubchem_cid":"54628988","NameAliasMer":"BRD-K05205967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05207940","pert_iname":"BRD-K05207940","canonical_smiles":"CCCNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)NC4CCCCC4)cc23)[C@@H](CO)O1","inchi_key":"ALHQUDNRSCILRO-VARILPKDSA-N","NameAliasMer":"BRD-K05207940","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05209891","pert_iname":"BRD-K05209891","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc3ncc(C#Cc4ccc(cc4)C(F)(F)F)cc3C1=O","inchi_key":"BZYDVGAUUQCKCK-GLDPYIMESA-N","NameAliasMer":"BRD-K05209891","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05211263","pert_iname":"BRD-K05211263","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"JVILTGOVTWEXFK-GFGAIRHFSA-N","is_touchstone":0,"pubchem_cid":"54615093","NameAliasMer":"BRD-K05211263","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05214965","pert_iname":"BRD-K05214965","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"JSRBXIHVEPNVJQ-LRDNONRASA-N","NameAliasMer":"BRD-K05214965","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05225561","pert_iname":"BRD-K05225561","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CC2)Oc3cc(ccc3S1(=O)=O)c4cccc(C#N)c4","inchi_key":"RFBFKJWIMZCTJL-XFAGBWLFSA-N","is_touchstone":0,"pubchem_cid":"54627261","NameAliasMer":"BRD-K05225561","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05232104","pert_iname":"BRD-K05232104","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)CC3CCCCC3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"LVWPDIFFHCBIRV-PCEYSVKOSA-N","NameAliasMer":"BRD-K05232104","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05246899","pert_iname":"BRD-K05246899","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(CC(=O)N12)S(=O)(=O)c1cccc(F)c1)c1ccc(cc1)C1=CCCC1","inchi_key":"DKXZRNXCWOKGFW-GPXNEJASSA-N","NameAliasMer":"BRD-K05246899","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05248013","pert_iname":"BRD-K05248013","canonical_smiles":"COc1cccc(NC(=O)N2C[C@@H]3[C@@H]([C@H](CO)N3C(=O)C2)c2ccc(cc2)C2=CCCCC2)c1","inchi_key":"ACZHHJQQIHGUIJ-USZFVNFHSA-N","NameAliasMer":"BRD-K05248013","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05261220","pert_iname":"BRD-K05261220","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)NC[C@H]1C","inchi_key":"BTAIGOZCFZRKBT-VVBPWWLESA-N","NameAliasMer":"BRD-K05261220","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K05275169","pert_iname":"BRD-K05275169","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H]1C)OC","inchi_key":"OTFQVXLKCTXKNS-GLDPYIMESA-N","NameAliasMer":"BRD-K05275169","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K05335890","pert_iname":"BRD-K05335890","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@H]2CN(Cc3cocn3)C[C@@H]1N2","inchi_key":"SXPFQPIEGAOSCE-KOUNCHBCSA-N","NameAliasMer":"BRD-K05335890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05344363","pert_iname":"BRD-K05344363","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C)C[C@]33CN(C3)S(=O)(=O)c3cccc(C)c3)n(C)c2c1","inchi_key":"ULPICNQPCCMLSF-OAQYLSRUSA-N","NameAliasMer":"BRD-K05344363","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05351800","pert_iname":"BRD-K05351800","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"USUNOONMJLZZRB-GTEDWBNGSA-N","NameAliasMer":"BRD-K05351800","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05353139","pert_iname":"BRD-K05353139","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO","inchi_key":"SFUGSXPFEQWGAS-RXDUGQIKSA-N","is_touchstone":0,"pubchem_cid":"44618908","NameAliasMer":"BRD-K05353139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05356589","pert_iname":"BRD-K05356589","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1ccncc1)C(=O)N1CCc2ccccc2C1","inchi_key":"HAAGBLBLWADVDZ-MIKJVJEASA-N","NameAliasMer":"BRD-K05356589","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05357743","pert_iname":"BRD-K05357743","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2F)Oc3ncc(C#Cc4cccnc4)cc3C1=O","inchi_key":"QUERDMQYNZTGQF-RLSLOFABSA-N","NameAliasMer":"BRD-K05357743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05359840","pert_iname":"BRD-K05359840","canonical_smiles":"Cn1nnnc1Sc2ncnc3scc(Br)c23","inchi_key":"PNDSDWZVQAYPFQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142150","chembl_id":"CHEMBL1436389","molregno":860273,"PubChem_ID":44142150,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K05359840","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05363386","pert_iname":"BRD-K05363386","canonical_smiles":"CNC[C@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)C3=CCCCC3","inchi_key":"CJMPJSHSWXOPJR-ZRGWGRIASA-N","NameAliasMer":"BRD-K05363386","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05377469","pert_iname":"BRD-K05377469","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"QSJJIXXWPSYZRO-AXNOTKAXSA-N","NameAliasMer":"BRD-K05377469","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05378136","pert_iname":"BRD-K05378136","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)c1cccc(F)c1)c1ccc(cc1)C1=CCCC1","inchi_key":"PYTMZFQKCRSVHE-AOHZBQACSA-N","is_touchstone":0,"pubchem_cid":"60188698","NameAliasMer":"BRD-K05378136","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05387676","pert_iname":"BRD-K05387676","canonical_smiles":"OC[C@@H]1Nc2ccc(Br)cc2[C@H]2[C@@H]1CCN2C(=O)c1ccccn1","inchi_key":"RJOUIUOITMHMDJ-OAUYIBNBSA-N","NameAliasMer":"BRD-K05387676","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05391634","pert_iname":"BRD-K05391634","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Cc2ccncc2)CC[C@@H]1NC(=O)C1CCC1","inchi_key":"CZXCLXHYAUMTPI-FGTMMUONSA-N","NameAliasMer":"BRD-K05391634","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05395601","pert_iname":"BRD-K05395601","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Cn4cnnn4)cc3C1=O","inchi_key":"COIGCJCCSTWSLX-YTZAWJCFSA-N","NameAliasMer":"BRD-K05395601","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05398363","pert_iname":"BRD-K05398363","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3nccs3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"LLNFNSHBDLACGS-JBYIUTFZSA-N","NameAliasMer":"BRD-K05398363","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05402890","pert_iname":"BRD-K05402890","canonical_smiles":"COc1ccc(OC)c(c1)c2nnc3SCC(=Nn23)c4ccc(OC)c(OC)c4","inchi_key":"DZAUSKKPHXFGNN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"17757146","chembl_id":"CHEMBL252387","molregno":423571,"PubChem_ID":17757146,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K05402890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05415698","pert_iname":"BRD-K05415698","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O","inchi_key":"ULMVXXWMSACXHE-NAZDKBRTSA-N","NameAliasMer":"BRD-K05415698","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05418735","pert_iname":"BRD-K05418735","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)C1CCC1)c1ccc(Br)cc1","inchi_key":"UUBPIIFPPMSEHX-YQQAZPJKSA-N","NameAliasMer":"BRD-K05418735","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05432839","pert_iname":"BRD-K05432839","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CC1CC1","inchi_key":"MFGGAADVNSTJDM-OSWQYVSFSA-N","NameAliasMer":"BRD-K05432839","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05442673","pert_iname":"BRD-K05442673","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"CYZHERASHFZITE-CJYOKPGZSA-N","is_touchstone":0,"pubchem_cid":"56835465","NameAliasMer":"BRD-K05442673","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05448102","pert_iname":"BRD-K05448102","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"WBCPGODJHKXDGU-OWOAZTCBSA-N","NameAliasMer":"BRD-K05448102","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05452595","pert_iname":"BRD-K05452595","canonical_smiles":"OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5","inchi_key":"KVDQICFBKMFZAV-GRKNLSHJSA-N","is_touchstone":0,"pubchem_cid":"23747926","NameAliasMer":"BRD-K05452595","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05456756","pert_iname":"BRD-K05456756","canonical_smiles":"Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)no1","inchi_key":"BSYBQLKSCYWWSD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2112466","chembl_id":"CHEMBL1595691","molregno":1019575,"PubChem_ID":2112466,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K05456756","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05463922","pert_iname":"BRD-K05463922","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccnc2)Oc3cc(C#CC4(O)CCCC4)ccc3S1(=O)=O","inchi_key":"WKIFXSCDZKRENS-CZSZKKDXSA-N","NameAliasMer":"BRD-K05463922","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05469482","pert_iname":"BRD-K05469482","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)NC4CCCCC4)cc3C1=O","inchi_key":"YUMPKBOHFCUQDK-WCPDHXNLSA-N","is_touchstone":0,"pubchem_cid":"44617693","NameAliasMer":"BRD-K05469482","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05475237","pert_iname":"BRD-K05475237","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc4ccc(NS(=O)(=O)C)cc4C1=O","inchi_key":"BIPWQDPXNYPYPT-OJLQRUNKSA-N","NameAliasMer":"BRD-K05475237","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05487130","pert_iname":"BRD-K05487130","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)NC1CCCC1","inchi_key":"VNKVSVFDGMBXSL-FUDKSRODSA-N","NameAliasMer":"BRD-K05487130","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05496005","pert_iname":"BRD-K05496005","canonical_smiles":"COc1ccccc1-c1ccc2N[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)C1CCCCC1","inchi_key":"CYCCLRLTJGJAOG-ZWSUVBHBSA-N","NameAliasMer":"BRD-K05496005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05498469","pert_iname":"BRD-K05498469","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(F)c2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"QBEIQJOXWRLXRW-IEOSBIPESA-N","NameAliasMer":"BRD-K05498469","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05500678","pert_iname":"BRD-K05500678","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)[C@H](C)c2ccccc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VTQGPDBOURHJNB-YTNVWYNJSA-N","NameAliasMer":"BRD-K05500678","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05502425","pert_iname":"BRD-K05502425","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)Nc1ccc(F)cc1","inchi_key":"XNACUZIZQDXWGE-PUYAWMFVSA-N","NameAliasMer":"BRD-K05502425","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05519665","pert_iname":"BRD-K05519665","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@H]2C)[C@@H](C)CO)c1","inchi_key":"WYYHNXRAZIWUBG-UETOGOEVSA-N","NameAliasMer":"BRD-K05519665","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05520923","pert_iname":"BRD-K05520923","canonical_smiles":"OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCCN6CCOCC6)c7ccc(cc7)[N+](=O)[O-])c(I)c1","inchi_key":"UZZAMZWKUNZZKI-CSZNDCDSSA-N","is_touchstone":0,"pubchem_cid":"23777600","NameAliasMer":"BRD-K05520923","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05531636","pert_iname":"BRD-K05531636","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)Cc1cccnc1","inchi_key":"JHQFRDYLQMIJCM-JXQFQVJHSA-N","NameAliasMer":"BRD-K05531636","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05542495","pert_iname":"BRD-K05542495","canonical_smiles":"COc1ccc(cc1)c2nc(OC)c3ccccc3n2","inchi_key":"HDTCZZJVQAJTIX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"946273","chembl_id":"CHEMBL1433387","molregno":857271,"PubChem_ID":946273,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K05542495","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05543055","pert_iname":"BRD-K05543055","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]12","inchi_key":"PLPDORRRKBPITR-MCXWQWDOSA-N","NameAliasMer":"BRD-K05543055","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05543852","pert_iname":"BRD-K05543852","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)NC[C@H]1C","inchi_key":"ULFQVHHILZHREN-VVBPWWLESA-N","NameAliasMer":"BRD-K05543852","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05549170","pert_iname":"BRD-K05549170","canonical_smiles":"Clc1ccc(cc1)S(=O)(=O)N[C@@H]1CCCC[C@H]1N1CCOCC1","inchi_key":"AYQCZQKMGKDZPS-HZPDHXFCSA-N","is_touchstone":0,"pubchem_cid":"1167614","NameAliasMer":"BRD-K05549170","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05562558","pert_iname":"BRD-K05562558","canonical_smiles":"Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(s2)[N+](=O)[O-]","inchi_key":"IOMNPNGPPQOBNJ-DEDYPNTBSA-N","is_touchstone":0,"pubchem_cid":"44507495","NameAliasMer":"BRD-K05562558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05570331","pert_iname":"BRD-K05570331","canonical_smiles":"C/C=C/c1cnc2O[C@@H](CN(C)Cc3cccc(c3)C(=O)O)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"FNIHZEFWPVWWQI-XMFWOJDZSA-N","NameAliasMer":"BRD-K05570331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05572312","pert_iname":"BRD-K05572312","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1ccccc1F","inchi_key":"ZPUUYYXRCIZCGY-BKFWDETESA-N","NameAliasMer":"BRD-K05572312","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05581223","pert_iname":"BRD-K05581223","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccn3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"FQDNKYOBJJPTQR-AXHZCLLHSA-N","NameAliasMer":"BRD-K05581223","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05593511","pert_iname":"BRD-K05593511","canonical_smiles":"Nc1ccccc1Nc2c(N)c(=O)oc3ccccc23","inchi_key":"SBLLLSCPLKMMJO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"777301","NameAliasMer":"BRD-K05593511","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05601431","pert_iname":"BRD-K05601431","canonical_smiles":"COc1ccccc1CN1[C@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)c1cnccn1","inchi_key":"PPCPRPPAIYIPJN-FYYLOGMGSA-N","NameAliasMer":"BRD-K05601431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05615182","pert_iname":"BRD-K05615182","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCOCC2)Oc3ncc(C#Cc4ccncc4)cc3C1=O","inchi_key":"IZHXFWGDPYEIJI-SWYRRKHMSA-N","is_touchstone":0,"pubchem_cid":"54627465","NameAliasMer":"BRD-K05615182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05620072","pert_iname":"BRD-K05620072","canonical_smiles":"COc1ccc(cc1)-c1ccc2N[C@@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)CN1CCOCC1","inchi_key":"VBHFXKMGVUKTSE-OPHFCASCSA-N","NameAliasMer":"BRD-K05620072","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05625127","pert_iname":"BRD-K05625127","canonical_smiles":"C/C=C/c1ccc2c(O[C@H](CN(C)C(=O)Nc3cccc(F)c3)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"PICQTSXUFYQQHP-YMBATADGSA-N","NameAliasMer":"BRD-K05625127","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05639721","pert_iname":"BRD-K05639721","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(C(=O)CC(F)(F)F)c3ccccc23)N1CC1CCOCC1","inchi_key":"DJGMPCRJWDHKNS-LMMKCTJWSA-N","NameAliasMer":"BRD-K05639721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05640282","pert_iname":"BRD-K05640282","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"FDINZZIDFRBVPX-FTRWYGJKSA-N","NameAliasMer":"BRD-K05640282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05643885","pert_iname":"BRD-K05643885","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@H]([C@@H]1C(=O)NCC1CCCCC1)N2C(=O)c1cccnc1","inchi_key":"CJMOIVLGTXOFHT-NEKRIBJYSA-N","NameAliasMer":"BRD-K05643885","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05645536","pert_iname":"BRD-K05645536","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1ccc(F)cc1","inchi_key":"UHEZHVIWXIFSSE-UNCTUWKVSA-N","NameAliasMer":"BRD-K05645536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05645732","pert_iname":"BRD-K05645732","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCc2cccc(F)c2)O[C@H]1CO","inchi_key":"ZNMNRMGCWQWZTD-BJLQDIEVSA-N","NameAliasMer":"BRD-K05645732","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05647501","pert_iname":"BRD-K05647501","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)C)cc3C1=O","inchi_key":"DRBRVKGUSIXHOZ-FUSMBFRDSA-N","NameAliasMer":"BRD-K05647501","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05649470","pert_iname":"BRD-K05649470","canonical_smiles":"CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N1Cc1ccc2OCOc2c1","inchi_key":"ARVCVDNKKYJMNG-PBIIQAGSSA-N","NameAliasMer":"BRD-K05649470","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05649647","pert_iname":"BRD-K05649647","canonical_smiles":"COc1ccc(cc1)N(C(=O)c2ccccc2)S(=O)(=O)c3cc(OC)ccc3OC","inchi_key":"OMUJNJUHZHOBJY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1242560","NameAliasMer":"BRD-K05649647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05653239","pert_iname":"BRD-K05653239","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc3cc(C#Cc4ccccc4F)ccc3S1(=O)=O","inchi_key":"FRFGYBSWUNYCIP-WENCSYSZSA-N","NameAliasMer":"BRD-K05653239","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05657439","pert_iname":"BRD-K05657439","canonical_smiles":"CCCN1[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCc1ccccn1","inchi_key":"HGCDJUDEQZLPFK-AAOIWRJWSA-N","NameAliasMer":"BRD-K05657439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05662507","pert_iname":"BRD-K05662507","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc4cn(CCCC1=O)nn4","inchi_key":"WYPGSQIBOYUSAK-BKSPAHHJSA-N","NameAliasMer":"BRD-K05662507","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05671267","pert_iname":"BRD-K05671267","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4ccccn4)C[C@]33CN(Cc4ccccn4)C3)n(C)c2c1","inchi_key":"KZVGYASQHFEUCA-VWLOTQADSA-N","NameAliasMer":"BRD-K05671267","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05671817","pert_iname":"BRD-K05671817","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccnc2)OCc3cnnn3CCCC1=O","inchi_key":"BVMGYWBUQYFDAA-WFXMLNOXSA-N","NameAliasMer":"BRD-K05671817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05672354","pert_iname":"BRD-K05672354","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)Cc3ccccc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"SIHQACFNVCTPOW-GURVGDRESA-N","is_touchstone":0,"pubchem_cid":"44487472","NameAliasMer":"BRD-K05672354","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05677905","pert_iname":"BRD-K05677905","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC1=O","inchi_key":"DDZZKLXHTCIGTN-VKIDHGPPSA-N","is_touchstone":0,"pubchem_cid":"44502986","NameAliasMer":"BRD-K05677905","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05678583","pert_iname":"BRD-K05678583","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc3cc(C#CC4CC4)ccc3S1(=O)=O","inchi_key":"IKKPAINHCJPYFK-WOVHNISZSA-N","is_touchstone":0,"pubchem_cid":"54625702","NameAliasMer":"BRD-K05678583","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05684908","pert_iname":"BRD-K05684908","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"DSHPDBIZJLDJKA-AXHZCLLHSA-N","is_touchstone":0,"pubchem_cid":"44505891","NameAliasMer":"BRD-K05684908","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05686172","pert_iname":"BRD-K05686172","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N(C[C@H]2C)[C@H](C)CO)c1","inchi_key":"UFPGTWMRZCUHBI-VHFRWLAGSA-N","NameAliasMer":"BRD-K05686172","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05688054","pert_iname":"BRD-K05688054","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H](C#N)N1C(=O)c1ccc2OCOc2c1)c1ccccc1","inchi_key":"NUSFKYNBTAYYBW-IIDMSEBBSA-N","NameAliasMer":"BRD-K05688054","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05690403","pert_iname":"BRD-K05690403","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@H]2C)[C@@H](C)CO","inchi_key":"GTRXSASKUSVSHJ-UETOGOEVSA-N","NameAliasMer":"BRD-K05690403","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05702937","pert_iname":"BRD-K05702937","canonical_smiles":"COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1","inchi_key":"HIEAFXDTUBCSBH-WDYCEAGBSA-N","is_touchstone":0,"pubchem_cid":"54654805","NameAliasMer":"BRD-K05702937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05710256","pert_iname":"BRD-K05710256","canonical_smiles":"CC(C)NC(=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1cccnc1)C(=O)NC1Cc2ccccc2C1","inchi_key":"ICCQWUGLOPHNCE-SSEXGKCCSA-N","NameAliasMer":"BRD-K05710256","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05713002","pert_iname":"BRD-K05713002","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)CCCC(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"DXVJXLONGZUJOS-HOJAQTOUSA-N","NameAliasMer":"BRD-K05713002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05717370","pert_iname":"BRD-K05717370","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@H]2N(Cc2cncnc2)[C@H]1C(=O)NCC1CC1","inchi_key":"RTAKVDRHOCSOCY-YAJHFMINSA-N","NameAliasMer":"BRD-K05717370","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05718365","pert_iname":"BRD-K05718365","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"ULSHRNFHFOMVNH-BWDKEVCWSA-N","is_touchstone":0,"pubchem_cid":"54615681","NameAliasMer":"BRD-K05718365","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05722694","pert_iname":"BRD-K05722694","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2COc2ccc(NS(=O)(=O)c3ccccc3F)cc2C1=O","inchi_key":"WCNQFBRPFNRKRV-PAUTXSKSSA-N","NameAliasMer":"BRD-K05722694","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05726929","pert_iname":"BRD-K05726929","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCCCC2)C=C[C@@H]1NC(=O)c1ccc2OCOc2c1","inchi_key":"ZKMZGYJTUFHVCC-BXWFABGCSA-N","NameAliasMer":"BRD-K05726929","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05733208","pert_iname":"BRD-K05733208","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1","inchi_key":"JTCZGLOUSBJUER-DRSNIGMVSA-N","NameAliasMer":"BRD-K05733208","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05745188","pert_iname":"BRD-K05745188","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccnc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"IERISQUFPFVSDP-ISJBWFOZSA-N","is_touchstone":0,"pubchem_cid":"54620415","NameAliasMer":"BRD-K05745188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05745800","pert_iname":"BRD-K05745800","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"APRVPIVHITUHLQ-CJYOKPGZSA-N","NameAliasMer":"BRD-K05745800","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05775306","pert_iname":"BRD-K05775306","canonical_smiles":"COc1ccc2ccccc2c1CNCc3ccccn3","inchi_key":"RUEHSERTEJEXOR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2966632","chembl_id":"CHEMBL1523413","molregno":947297,"PubChem_ID":2966632,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K05775306","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05778745","pert_iname":"BRD-K05778745","canonical_smiles":"CCN(C[C@H]1[C@H]([C@@H](CO)N1C(=O)COC)c1ccccc1)S(C)(=O)=O","inchi_key":"JMXAVHBHXJKRLD-ZMSDIMECSA-N","is_touchstone":0,"pubchem_cid":"54651287","NameAliasMer":"BRD-K05778745","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05778965","pert_iname":"BRD-K05778965","canonical_smiles":"COc1ccc(cc1)-c1ccc2N[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)CN1CCOCC1","inchi_key":"VBHFXKMGVUKTSE-ZWSUVBHBSA-N","NameAliasMer":"BRD-K05778965","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05789716","pert_iname":"BRD-K05789716","canonical_smiles":"OC[C@H]1[C@@H]2[C@@H](CN(C(=O)Nc3ccc(Cl)cc3)c3ccccc23)N1C(=O)C1CC1","inchi_key":"GOAOGPBEIKPTBG-AABGKKOBSA-N","NameAliasMer":"BRD-K05789716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05791917","pert_iname":"BRD-K05791917","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1ccccc1F)C(=O)NCc1ccccn1","inchi_key":"CHKDYTPBRLZLPJ-VELXTTODSA-N","NameAliasMer":"BRD-K05791917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05803357","pert_iname":"BRD-K05803357","canonical_smiles":"CO[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"SBBAPVWHPDIFCH-WAOWUJCRSA-N","NameAliasMer":"BRD-K05803357","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05814022","pert_iname":"BRD-K05814022","canonical_smiles":"CN1[C@H](CO)[C@@H]2[C@H]1CNc1ccccc21","inchi_key":"MIKIZKWFQLOEBP-UTUOFQBUSA-N","NameAliasMer":"BRD-K05814022","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05832178","pert_iname":"BRD-K05832178","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1cccc(F)c1","inchi_key":"VMZNVRZPRJWEKA-ARNLJNQMSA-N","NameAliasMer":"BRD-K05832178","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05833481","pert_iname":"BRD-K05833481","canonical_smiles":"CCNC(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)N[C@@H](C)c4ccccc4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"YBRLGVDHYMUGPQ-ZGNDKOQWSA-N","NameAliasMer":"BRD-K05833481","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05835710","pert_iname":"BRD-K05835710","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(Cc2nccs2)CC1)S(=O)(=O)c1ccc(C)cc1","inchi_key":"HHICFGIPIZLVAV-XMMPIXPASA-N","NameAliasMer":"BRD-K05835710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05841102","pert_iname":"BRD-K05841102","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)Cc1ccncc1","inchi_key":"GNCMCFQFNIRUHR-YCVJPRETSA-N","NameAliasMer":"BRD-K05841102","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05856102","pert_iname":"BRD-K05856102","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CCOCC2)O1","inchi_key":"MTMISLSQWFYTRE-IVAOSVALSA-N","NameAliasMer":"BRD-K05856102","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05858751","pert_iname":"BRD-K05858751","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc2N(C)[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)C1CCC1","inchi_key":"UVWXPOHQQITWBC-GPUOULLFSA-N","NameAliasMer":"BRD-K05858751","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05861053","pert_iname":"BRD-K05861053","canonical_smiles":"CNC(=O)CCc1nc(no1)-c1ccc(cc1)C(C)C","inchi_key":"LGEWUERWVXZIPP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"18148563","NameAliasMer":"BRD-K05861053","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05885800","pert_iname":"BRD-K05885800","canonical_smiles":"CCc1csc(n1)N1[C@@H](CO)[C@@H]([C@@H]1CNC(C)C)c1ccc(cc1)C=CC","inchi_key":"JGSPVHKLUFJULS-LQTOCWPSSA-N","is_touchstone":0,"pubchem_cid":"54651171","chembl_id":"CHEMBL3560238","molregno":1941989,"PubChem_ID":54651171,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K05885800","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05886700","pert_iname":"BRD-K05886700","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"WCMOVSVGEGOMDB-OYSWMMLKSA-N","NameAliasMer":"BRD-K05886700","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05889827","pert_iname":"BRD-K05889827","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)c2ccncc2)N1C(=O)CC1CC1","inchi_key":"JHGBJZJGBUIJRW-TZIWHRDSSA-N","NameAliasMer":"BRD-K05889827","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05896800","pert_iname":"BRD-K05896800","canonical_smiles":"CC(C)N(C[C@@H]1N[C@@H](CO)[C@H]1c1ccc(cc1)-c1ccccc1)C(C)=O","inchi_key":"HKQKKWWMRZRAPL-FKBYEOEOSA-N","NameAliasMer":"BRD-K05896800","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05906947","pert_iname":"BRD-K05906947","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)Nc3cccc(F)c3)c3ccccc23)N1C(=O)Cc1ccccn1","inchi_key":"PJKYSCCIDOXZLC-WPFOTENUSA-N","NameAliasMer":"BRD-K05906947","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05912972","pert_iname":"BRD-K05912972","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc5OCOc5c4)cc3C1=O","inchi_key":"HYEFXMLKRFQNEN-PWRHEVILSA-N","is_touchstone":0,"pubchem_cid":"44619181","NameAliasMer":"BRD-K05912972","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05917849","pert_iname":"BRD-K05917849","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)CCN4CCOCC4)cc3CC1=O","inchi_key":"ZUUUVKJMPUIRPC-SXDGJLEOSA-N","NameAliasMer":"BRD-K05917849","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05928130","pert_iname":"BRD-K05928130","canonical_smiles":"CCN(C[C@H]1[C@@H]([C@H](CO)N1C(C)=O)c1ccccc1)C(=O)NC1CCCC1","inchi_key":"HWKRYOWXXXZXJP-UFYCRDLUSA-N","NameAliasMer":"BRD-K05928130","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05931533","pert_iname":"BRD-K05931533","canonical_smiles":"CCS(=O)(=O)N1[C@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"FMUUBOBUXMLTIS-HBMCJLEFSA-N","NameAliasMer":"BRD-K05931533","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05951707","pert_iname":"BRD-K05951707","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C","inchi_key":"SXLNUQFFJOVPKX-LZJCXSABSA-N","NameAliasMer":"BRD-K05951707","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05961870","pert_iname":"BRD-K05961870","canonical_smiles":"COc1ccc(CNC(=O)c2cc3CN([C@@H](CCO)c3c(n2)-c2cccc(C=CC)c2)[S@@](=O)C(C)(C)C)cc1","inchi_key":"CHUUKIFYUQSEQP-WXUURRTBSA-N","NameAliasMer":"BRD-K05961870","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K05978741","pert_iname":"BRD-K05978741","canonical_smiles":"COc1cccc(c1)C(=O)N1C[C@H]2[C@H]([C@@H](CO)N2Cc2ccccc2Cl)c2ccccc12","inchi_key":"WOAUBZGAPTUEMV-ISJGIBHGSA-N","is_touchstone":0,"pubchem_cid":"54652533","NameAliasMer":"BRD-K05978741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05979026","pert_iname":"BRD-K05979026","canonical_smiles":"O=C(NCCc1nc2ccccc2n1CC=Cc1ccccc1)C1CCCCC1","inchi_key":"VBWSRXWCSKGVFF-FMIVXFBMSA-N","is_touchstone":0,"pubchem_cid":"60138116","NameAliasMer":"BRD-K05979026","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K05994859","pert_iname":"BRD-K05994859","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(Cc4ccncc4)C[C@]33CN(C3)C(=O)Nc3cccc(F)c3)n(C)c2c1","inchi_key":"AQENCQUVZVEJNW-RUZDIDTESA-N","NameAliasMer":"BRD-K05994859","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06009608","pert_iname":"BRD-K06009608","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4c(NC(=O)C5CCCCC5)cccc4C1=O","inchi_key":"QDRBVCQGVAHXBS-RNDKRWLGSA-N","is_touchstone":0,"pubchem_cid":"44506826","chembl_id":"CHEMBL2137729","molregno":1409680,"PubChem_ID":44506826,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K06009608","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06020002","pert_iname":"BRD-K06020002","canonical_smiles":"FC(F)(F)c1ccc(Cl)c(Nc2nnc(s2)c3ccncc3)c1","inchi_key":"NELTYWCUMXMUAA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1294885","chembl_id":"CHEMBL1709314","molregno":1090045,"PubChem_ID":1294885,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K06020002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06022983","pert_iname":"BRD-K06022983","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO","inchi_key":"BNYRIOADMGPGIR-DNVFCKCGSA-N","NameAliasMer":"BRD-K06022983","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06039860","pert_iname":"BRD-K06039860","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]2COc2ccc(NC(=O)c3cccc(F)c3)cc2C1=O","inchi_key":"BSKZHQCAOYVBFU-RELGLDOUSA-N","NameAliasMer":"BRD-K06039860","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06042430","pert_iname":"BRD-K06042430","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc3ncc(cc3C1=O)c4ccccc4F","inchi_key":"YCBIAWRDDHRJGU-QQMNAOGKSA-N","NameAliasMer":"BRD-K06042430","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06062006","pert_iname":"BRD-K06062006","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"OISGRMDYSXSLAB-HIBPSGHXSA-N","NameAliasMer":"BRD-K06062006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06064877","pert_iname":"BRD-K06064877","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"INBITKGVNBCCNN-QNBZCSHPSA-N","NameAliasMer":"BRD-K06064877","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06071925","pert_iname":"BRD-K06071925","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"GPFIDTWNGXWRJK-PHBCIFJZSA-N","is_touchstone":0,"pubchem_cid":"44494986","NameAliasMer":"BRD-K06071925","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06083657","pert_iname":"BRD-K06083657","canonical_smiles":"COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1","inchi_key":"GXFSXISHSMAVNQ-CADBVGFASA-N","NameAliasMer":"BRD-K06083657","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06086334","pert_iname":"BRD-K06086334","canonical_smiles":"COC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NS(=O)(=O)C)cc23)[C@H](CO)O1","inchi_key":"STSQWNRYWIJNCW-MXZCIGPVSA-N","NameAliasMer":"BRD-K06086334","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06087483","pert_iname":"BRD-K06087483","canonical_smiles":"CN1CCCCN2[C@H](CO)[C@@H]([C@@H]2C1)c1ccc(cc1)-c1cccnc1","inchi_key":"GSJJFAJNRQOVCP-PWRODBHTSA-N","is_touchstone":0,"pubchem_cid":"54667339","NameAliasMer":"BRD-K06087483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06096379","pert_iname":"BRD-K06096379","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)[C@@H](C)c2ccccc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VTQGPDBOURHJNB-CQUCHYGKSA-N","NameAliasMer":"BRD-K06096379","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06111088","pert_iname":"BRD-K06111088","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)S(C)(=O)=O","inchi_key":"IMRBVWRRZLZKRA-IRFCIJBXSA-N","NameAliasMer":"BRD-K06111088","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06111933","pert_iname":"BRD-K06111933","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc2N(C)[C@@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)C1CCC1","inchi_key":"UVWXPOHQQITWBC-IEZKXTBUSA-N","NameAliasMer":"BRD-K06111933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06127304","pert_iname":"BRD-K06127304","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)N4CCc5ccccc5C4)O[C@@H]3CO)c2c1","inchi_key":"AJOHYGOUUFRWKL-YIPBLFEHSA-N","NameAliasMer":"BRD-K06127304","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06145650","pert_iname":"BRD-K06145650","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"YYAGCQUXHYGTOT-ZXPXOXBPSA-N","NameAliasMer":"BRD-K06145650","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06146388","pert_iname":"BRD-K06146388","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"PXCLLIDWELYOMM-BXOOBUKZSA-N","NameAliasMer":"BRD-K06146388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06155953","pert_iname":"BRD-K06155953","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2ccc(F)cc2)CC[C@@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1","inchi_key":"ONEMPWMAPHHZJV-LSTHTHJFSA-N","NameAliasMer":"BRD-K06155953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06158553","pert_iname":"BRD-K06158553","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccncn2)CC[C@H]1NC(=O)c1ccc(F)cc1","inchi_key":"KXCVLZMSFBFHGZ-RCCFBDPRSA-N","NameAliasMer":"BRD-K06158553","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06161868","pert_iname":"BRD-K06161868","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@H]2N(C1)S(=O)(=O)c1cccc(Cl)c1","inchi_key":"WUWHFUUUQPRUMO-JYRKZWEQSA-N","NameAliasMer":"BRD-K06161868","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06162576","pert_iname":"BRD-K06162576","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCc2cn(CCCC1=O)nn2","inchi_key":"WAHUPRWPWKVPJH-IIAWOOMASA-N","NameAliasMer":"BRD-K06162576","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06163447","pert_iname":"BRD-K06163447","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO","inchi_key":"SBFIZHFYYISGJV-CZAAIQMYSA-N","NameAliasMer":"BRD-K06163447","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06163572","pert_iname":"BRD-K06163572","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)c1cnccn1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"GBNDAOCBOQNOMP-LMLBSLPGSA-N","NameAliasMer":"BRD-K06163572","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06170455","pert_iname":"BRD-K06170455","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H](CN(C)Cc4ccc5OCOc5c4)[C@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1","inchi_key":"NGRSXEMLDRQNMH-QPPRZBLKSA-N","NameAliasMer":"BRD-K06170455","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06186994","pert_iname":"BRD-K06186994","canonical_smiles":"COC(=O)c1cnn(c1C=NN=C(S)NC(C)(C)C)c2ccc(F)cc2F","inchi_key":"CYNLZIBKERMMOA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"9581011","chembl_id":"CHEMBL1708510","molregno":1089241,"PubChem_ID":9581011,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K06186994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06187854","pert_iname":"BRD-K06187854","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O","inchi_key":"ULMVXXWMSACXHE-SMTRIPRVSA-N","NameAliasMer":"BRD-K06187854","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06188347","pert_iname":"BRD-K06188347","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NC3CCCC3)O[C@@H]2COc2ccc(NC(=O)c3cc(C)on3)cc2C1=O","inchi_key":"OWLQYYZEQLHDAT-JMUQELJHSA-N","is_touchstone":0,"pubchem_cid":"54654013","NameAliasMer":"BRD-K06188347","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06199632","pert_iname":"BRD-K06199632","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"ZQFGNRPCSITOFH-IYJCOAAISA-N","NameAliasMer":"BRD-K06199632","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06202986","pert_iname":"BRD-K06202986","canonical_smiles":"COCC(=O)N1[C@@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"FOQJOAXBJHEYGA-ONTIZHBOSA-N","NameAliasMer":"BRD-K06202986","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06206016","pert_iname":"BRD-K06206016","canonical_smiles":"Cc1cc2n(C)c3c(cnn(Cc4c(Cl)ccc(C)c4F)c3=O)c2s1","inchi_key":"UNAYVWFOTNUFEU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46912192","chembl_id":"CHEMBL1898010","molregno":1238581,"PubChem_ID":46912192,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K06206016","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06209369","pert_iname":"BRD-K06209369","canonical_smiles":"COc1ccc2c3c([C@H](CO)NC[C@]33CCN(CC3)C(=O)c3ccc(F)cc3)n(C)c2c1","inchi_key":"QQXVFLACFWUXCU-FQEVSTJZSA-N","NameAliasMer":"BRD-K06209369","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06209536","pert_iname":"BRD-K06209536","canonical_smiles":"CN(C)CCCNc1ccc(O)cc1","inchi_key":"HOTWTRJOWNHOEH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"20283862","NameAliasMer":"BRD-K06209536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06212126","pert_iname":"BRD-K06212126","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@H]2CN(Cc3cncnc3)C[C@@H]1N2","inchi_key":"CJCIFMWOBWFRHE-BKFWDETESA-N","NameAliasMer":"BRD-K06212126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06217925","pert_iname":"BRD-K06217925","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]2N(Cc2nccs2)C1","inchi_key":"XKLJDQDBSRSGED-JBXUNAHCSA-N","NameAliasMer":"BRD-K06217925","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06228572","pert_iname":"BRD-K06228572","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"MOMUNQNAFOIKEQ-LHWDRQQYSA-N","NameAliasMer":"BRD-K06228572","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06240911","pert_iname":"BRD-K06240911","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cncnc2)C[C@H]1C","inchi_key":"UHUINQXCHIPGNT-QZMQVMSPSA-N","NameAliasMer":"BRD-K06240911","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06250012","pert_iname":"BRD-K06250012","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C","inchi_key":"CQZVRHUHRGDROH-FTRWYGJKSA-N","NameAliasMer":"BRD-K06250012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06260900","pert_iname":"BRD-K06260900","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3cccnc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"PJEXWGOYWCOKCP-RNHFSVANSA-N","NameAliasMer":"BRD-K06260900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06280926","pert_iname":"BRD-K06280926","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1","inchi_key":"VIDGDBZXEWMIQL-VCOUNFBDSA-N","NameAliasMer":"BRD-K06280926","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06295532","pert_iname":"BRD-K06295532","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)Oc3ncc(cc3C1=O)c4ccc(cc4)C(=O)N(C)C","inchi_key":"XRFBPINVKMLPSW-KYTVRQNUSA-N","NameAliasMer":"BRD-K06295532","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06296238","pert_iname":"BRD-K06296238","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccncc4)O[C@@H]3CO)c2c1","inchi_key":"AXSMPGQCOGKKGU-NOOBJOLFSA-N","is_touchstone":0,"pubchem_cid":"54647209","NameAliasMer":"BRD-K06296238","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06303559","pert_iname":"BRD-K06303559","canonical_smiles":"COCC(=O)N1C[C@@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#CC1CC1","inchi_key":"KVDPTJOHHVUPNF-LVCYWYKZSA-N","NameAliasMer":"BRD-K06303559","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06311439","pert_iname":"BRD-K06311439","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C1=O","inchi_key":"VPRUVRPQZVHKTA-GQIGMWPISA-N","is_touchstone":0,"pubchem_cid":"44494668","chembl_id":"CHEMBL1863653","molregno":1204224,"PubChem_ID":44494668,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K06311439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06314140","pert_iname":"BRD-K06314140","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"DGSOXKKLHVIDDH-FIXDAVPBSA-N","NameAliasMer":"BRD-K06314140","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06326887","pert_iname":"BRD-K06326887","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@@H](C)NC[C@H]1C","inchi_key":"KJNJKXAQFIYZGQ-DOQJBMMISA-N","NameAliasMer":"BRD-K06326887","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06328518","pert_iname":"BRD-K06328518","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)c3ccncc3)c3ccccc23)N1C(=O)c1ccccn1","inchi_key":"IBDAQUBWSFJDHC-PCCBWWKXSA-N","NameAliasMer":"BRD-K06328518","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06359153","pert_iname":"BRD-K06359153","canonical_smiles":"OC[C@H]1[C@H]([C@H](CNCC2CCC2)N1C(=O)Cc1cccnc1)c1ccccc1","inchi_key":"SGKWCGWZPXXLRV-FUDKSRODSA-N","NameAliasMer":"BRD-K06359153","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K06370852","pert_iname":"BRD-K06370852","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1ccncc1)C(=O)NCCc1ccncc1","inchi_key":"UNXBJJPJSXSVQI-VELXTTODSA-N","NameAliasMer":"BRD-K06370852","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06373442","pert_iname":"BRD-K06373442","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@H]3[C@H](Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34)[C@@H](CO)O2","inchi_key":"CRNISVWSFUFTQR-NZIYMESCSA-N","NameAliasMer":"BRD-K06373442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06373645","pert_iname":"BRD-K06373645","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CNCC2=O","inchi_key":"FNXSKSRVFULQKU-NLWGTHIKSA-N","NameAliasMer":"BRD-K06373645","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06380464","pert_iname":"BRD-K06380464","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)C2CC2)CC[C@@H]1NC(=O)Nc1cc(F)ccc1F","inchi_key":"HBSXUOUHADHDTK-QOKNQOGYSA-N","NameAliasMer":"BRD-K06380464","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06380515","pert_iname":"BRD-K06380515","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]([C@@H]1C(=O)N1CCCCC1)N2C(=O)C1CCC1","inchi_key":"FMCRALLOZMCEMF-MNPDLOSFSA-N","NameAliasMer":"BRD-K06380515","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06388802","pert_iname":"BRD-K06388802","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","inchi_key":"WIJHLCNCWFONNF-HYFFOGBASA-N","NameAliasMer":"BRD-K06388802","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06397242","pert_iname":"BRD-K06397242","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)CCN4CCOCC4)cc3C1=O","inchi_key":"MBYSPZBDJUJKKO-YHGPEZAFSA-N","NameAliasMer":"BRD-K06397242","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06401240","pert_iname":"BRD-K06401240","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(O)c2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"WRXJNAGTDQYTEO-UETOGOEVSA-N","NameAliasMer":"BRD-K06401240","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06405410","pert_iname":"BRD-K06405410","canonical_smiles":"OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O","inchi_key":"CRNLVHYOIHPORM-FHPVIJFVSA-N","is_touchstone":0,"pubchem_cid":"24868581","NameAliasMer":"BRD-K06405410","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06417531","pert_iname":"BRD-K06417531","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C1=O","inchi_key":"CRQBJZYLFKMVFS-RLPNJSHFSA-N","NameAliasMer":"BRD-K06417531","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06418154","pert_iname":"BRD-K06418154","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)NCc3cccc(F)c3)CC[C@@H]2N(C1)C(=O)c1ccncc1","inchi_key":"VWRSVZSWDSMGOW-CLAROIROSA-N","NameAliasMer":"BRD-K06418154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06421369","pert_iname":"BRD-K06421369","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)Cc2ccccc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"CCIBAFIAEKPPJU-RLPNJSHFSA-N","NameAliasMer":"BRD-K06421369","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06425073","pert_iname":"BRD-K06425073","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)CC1CC1)c1ccc(cc1)C#Cc1cccc(F)c1","inchi_key":"KVYFFHXHDYUNDP-ZEVJAHDQSA-N","NameAliasMer":"BRD-K06425073","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06432527","pert_iname":"BRD-K06432527","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C1=O","inchi_key":"YKADZYQVAJPHMU-LQHHRKQYSA-N","is_touchstone":0,"pubchem_cid":"54617020","NameAliasMer":"BRD-K06432527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06432680","pert_iname":"BRD-K06432680","canonical_smiles":"CCCN1CNc2c(C1)c(=O)[nH]c(=S)n2CCc3ccc(OC)c(OC)c3","inchi_key":"DNWDRRNPHSEMMW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1512045","chembl_id":"CHEMBL1095486","molregno":628700,"PubChem_ID":1512045,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K06432680","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06436323","pert_iname":"BRD-K06436323","canonical_smiles":"CCn1c(=O)cc([nH]c1=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F","inchi_key":"IZYXPUPYCMHZMZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"45382284","NameAliasMer":"BRD-K06436323","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06436793","pert_iname":"BRD-K06436793","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H]2CNC[C@H]1N2C(=O)Nc1ccc2OCOc2c1","inchi_key":"SIKDHOKQDYTFIP-UDIUIVOJSA-N","NameAliasMer":"BRD-K06436793","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06449093","pert_iname":"BRD-K06449093","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc3ncc(C#CCN(C)C)cc3C1=O","inchi_key":"GDMNEEJFLGDCSP-NJNPRVFISA-N","NameAliasMer":"BRD-K06449093","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06450282","pert_iname":"BRD-K06450282","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(cc34)N(C)C)[C@H](CO)O2","inchi_key":"YXRWVZTUBKEEPU-UNBWHIKDSA-N","NameAliasMer":"BRD-K06450282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06457057","pert_iname":"BRD-K06457057","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"DUWNSMSZAPHBFZ-GPMSIDNRSA-N","NameAliasMer":"BRD-K06457057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06470746","pert_iname":"BRD-K06470746","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)NCc3ccncc3)CC[C@H]2N(C1)C(=O)CCN1CCCCC1","inchi_key":"VASBZAZXGIOICB-GPJHCHHRSA-N","NameAliasMer":"BRD-K06470746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06475386","pert_iname":"BRD-K06475386","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)NC[C@H]1C","inchi_key":"FAXXRWNSKSYYIM-VVBPWWLESA-N","NameAliasMer":"BRD-K06475386","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06476055","pert_iname":"BRD-K06476055","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc3ccc(NC(=O)Cc4cn(C)c5ccccc45)cc3C1=O","inchi_key":"FJHHLBXTRXTTFF-ZGPNTQEDSA-N","is_touchstone":0,"pubchem_cid":"44202943","chembl_id":"CHEMBL1710685","molregno":1091416,"PubChem_ID":44202943,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K06476055","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06482871","pert_iname":"BRD-K06482871","canonical_smiles":"CCN1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]12)C(=O)NCc1ccc(F)cc1","inchi_key":"YMOXWRNKFBHBMI-RLBRRGQKSA-N","NameAliasMer":"BRD-K06482871","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06486491","pert_iname":"BRD-K06486491","canonical_smiles":"CNC[C@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)c3cccc(c3)C(=O)N(C)C","inchi_key":"JOFZJSROTWODFL-VWKPWSFCSA-N","NameAliasMer":"BRD-K06486491","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06492185","pert_iname":"BRD-K06492185","canonical_smiles":"CC(C)OC(=O)N(C)C[C@H]1OCc2cn(CCCC(=O)N(C[C@H]1C)[C@H](C)CO)nn2","inchi_key":"FYUBIBUWDYYNKH-JFIYKMOQSA-N","NameAliasMer":"BRD-K06492185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06511061","pert_iname":"BRD-K06511061","canonical_smiles":"CN1[C@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)-c1ccc(cc1)C#N)C(C)=O","inchi_key":"NVEHITWFSBUOCD-BWAGFHJFSA-N","NameAliasMer":"BRD-K06511061","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06514792","pert_iname":"BRD-K06514792","canonical_smiles":"CC(C)N(C[C@H]1[C@@H]([C@H](CO)N1S(C)(=O)=O)c1ccccc1)C(=O)CN(C)C","inchi_key":"KFSCSKZDNNPRDI-LNLFQRSKSA-N","NameAliasMer":"BRD-K06514792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06518099","pert_iname":"BRD-K06518099","canonical_smiles":"CC(C)NC(=O)N1[C@@H](CO)[C@@H]2[C@H]1CN(C)c1ccccc21","inchi_key":"QBCXEZHQPAEOAK-ILXRZTDVSA-N","NameAliasMer":"BRD-K06518099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06521224","pert_iname":"BRD-K06521224","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(CC3)C(=O)c3ccncc3)C(=O)C3CCOCC3)n(C)c2c1","inchi_key":"NXAONDQDXIFKOW-VWLOTQADSA-N","NameAliasMer":"BRD-K06521224","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06532738","pert_iname":"BRD-K06532738","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@@H](CO)O1","inchi_key":"IUZUJTQXZTXMFN-WELBPKCISA-N","NameAliasMer":"BRD-K06532738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06541323","pert_iname":"BRD-K06541323","canonical_smiles":"COc1ccccc1C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N([C@@H]1C#N)C(=O)C1CC1","inchi_key":"VFHDDKSZNLSDOB-XPNTWCBSSA-N","NameAliasMer":"BRD-K06541323","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06550805","pert_iname":"BRD-K06550805","canonical_smiles":"CO[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO","inchi_key":"OEVRCWMHWGKQED-IXFSTUDKSA-N","NameAliasMer":"BRD-K06550805","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06555318","pert_iname":"BRD-K06555318","canonical_smiles":"OC[C@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)CN2CCOCC2)N1Cc1ccc(F)cc1","inchi_key":"BMVLNPVPSCCDDT-LADGPHEKSA-N","NameAliasMer":"BRD-K06555318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06555716","pert_iname":"BRD-K06555716","canonical_smiles":"CN(C)c1cccc(c1)-c1ccnc(n1)N1CCC(CC1)C(N)=O","inchi_key":"GJYPMTHSXAOZHG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338833","NameAliasMer":"BRD-K06555716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06559861","pert_iname":"BRD-K06559861","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4ccccn4)O[C@@H]3CO)c2c1","inchi_key":"JZVGIVMTJSWJDH-WELBPKCISA-N","NameAliasMer":"BRD-K06559861","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06568278","pert_iname":"BRD-K06568278","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"DEGZSTUNWMGQCY-PNLZDCPESA-N","NameAliasMer":"BRD-K06568278","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06574200","pert_iname":"BRD-K06574200","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"UGHRLCJQQBYBPV-JYEBCORGSA-N","is_touchstone":0,"pubchem_cid":"44489842","NameAliasMer":"BRD-K06574200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06589444","pert_iname":"BRD-K06589444","canonical_smiles":"CC(C)NC(=O)Nc1cccc2C(=O)N(C[C@H](C)[C@H](CN(C)C)Oc12)[C@H](C)CO","inchi_key":"IJQLDHZDAZBKMH-DAYGRLMNSA-N","is_touchstone":0,"pubchem_cid":"44496306","NameAliasMer":"BRD-K06589444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06589837","pert_iname":"BRD-K06589837","canonical_smiles":"OC[C@@H]1[C@H]([C@@H](C#N)N1S(=O)(=O)Cc1ccccc1)c1ccccc1","inchi_key":"SEDZELNMUHOWSZ-KURKYZTESA-N","NameAliasMer":"BRD-K06589837","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06592610","pert_iname":"BRD-K06592610","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","inchi_key":"QYHFPUZBYVVXLB-CMSZEEODSA-N","is_touchstone":0,"pubchem_cid":"44490241","NameAliasMer":"BRD-K06592610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06614049","pert_iname":"BRD-K06614049","canonical_smiles":"CC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)CC2CC2)c2ccccc12","inchi_key":"UKUOOPJHBIFQIE-LZLYRXPVSA-N","NameAliasMer":"BRD-K06614049","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06614363","pert_iname":"BRD-K06614363","canonical_smiles":"COCCN(C[C@@H]1[C@H]([C@H](CO)N1C(C)=O)c1ccccc1)C(=O)c1cccnc1","inchi_key":"QFILVVKSXIQKON-QHAWAJNXSA-N","NameAliasMer":"BRD-K06614363","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06619089","pert_iname":"BRD-K06619089","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)N3CCN(CC3)c3ccccc3)CC[C@H]2N(C1)C(=O)c1cnccn1","inchi_key":"LCHNJAZNAXXEPD-SCDRESIJSA-N","NameAliasMer":"BRD-K06619089","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06623064","pert_iname":"BRD-K06623064","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H](CN(C)S(=O)(=O)c4ccc(F)cc4)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","inchi_key":"RHACVXVAMDOZEC-BCDQWZCSSA-N","is_touchstone":0,"pubchem_cid":"44487206","chembl_id":"CHEMBL2362396","molregno":1539585,"PubChem_ID":44487206,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K06623064","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06624861","pert_iname":"BRD-K06624861","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)N5CCCCC5)O[C@H]4CO)c3c2","inchi_key":"RXCSFWYPJHKPEM-IXVWUCSXSA-N","NameAliasMer":"BRD-K06624861","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06650679","pert_iname":"BRD-K06650679","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@H]2CO)cc1","inchi_key":"CXRYDROHJOKZNG-CUWPLCDZSA-N","NameAliasMer":"BRD-K06650679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06651637","pert_iname":"BRD-K06651637","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C2=O)OC)C(=O)CN(C)C)c1","inchi_key":"REUNTGUOEHKOBZ-SPEDKVCISA-N","NameAliasMer":"BRD-K06651637","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06652922","pert_iname":"BRD-K06652922","canonical_smiles":"COc1ccc(cc1)-c1csc(NC(=O)CSc2nnc3c(C)cc4cc5OCOc5cc4n23)n1","inchi_key":"GERMPJNUXLBCOW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3190055","chembl_id":"CHEMBL1702427","molregno":1083158,"PubChem_ID":3190055,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K06652922","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06663126","pert_iname":"BRD-K06663126","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"SUHQAMSFJCSMJM-UYPAYLBCSA-N","NameAliasMer":"BRD-K06663126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06663546","pert_iname":"BRD-K06663546","canonical_smiles":"OC[C@@H]1[C@H]([C@@H](C#N)N1C(=O)C1CC1)c1ccc(cc1)C#CC1(O)CCCC1","inchi_key":"PBPFKUQGSPUXQC-AQNXPRMDSA-N","NameAliasMer":"BRD-K06663546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06688693","pert_iname":"BRD-K06688693","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"JSYMGQYFJZOBEJ-RLSLOFABSA-N","NameAliasMer":"BRD-K06688693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06714535","pert_iname":"BRD-K06714535","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@H]12","inchi_key":"IXXIZSABFJAVRH-GPBMDOCHSA-N","NameAliasMer":"BRD-K06714535","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06715209","pert_iname":"BRD-K06715209","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(C2)C(=O)C2CCOCC2)N1C(=O)CC1CC1","inchi_key":"QYZWQRPNUGRGMR-CTNGQTDRSA-N","NameAliasMer":"BRD-K06715209","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06716139","pert_iname":"BRD-K06716139","canonical_smiles":"COc1ccccc1NC(=O)N1[C@H](CO)[C@@H]([C@@H]1C#N)c1ccccc1","inchi_key":"MOIIHOSYSQGYMW-LZLYRXPVSA-N","NameAliasMer":"BRD-K06716139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06718821","pert_iname":"BRD-K06718821","canonical_smiles":"CC=Cc1cccc(c1)-c1nc(cc2CN([C@@H](CCO)c12)[S@@](=O)C(C)(C)C)C(=O)N(C)C","inchi_key":"RNMVFZAVZZIVNY-IMZODUIDSA-N","is_touchstone":0,"pubchem_cid":"54649334","NameAliasMer":"BRD-K06718821","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06723172","pert_iname":"BRD-K06723172","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3OC)ccc2OC[C@H](C)N(C)C[C@@H]1C","inchi_key":"MQWQDAVBIBJDRV-XFAGBWLFSA-N","NameAliasMer":"BRD-K06723172","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06725649","pert_iname":"BRD-K06725649","canonical_smiles":"CO[C@@H](C(=O)N(C)C[C@H]1OCc2ccccc2-c3c(C(=O)N(C[C@H]1C)[C@H](C)CO)n(C)c4ccccc34)c5ccccc5","inchi_key":"ZXKFKEACMTVYCV-IIENPIHPSA-N","NameAliasMer":"BRD-K06725649","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06725890","pert_iname":"BRD-K06725890","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H]2CN(Cc3cncnc3)C[C@@H]1N2","inchi_key":"JOOOZUXZKCJKSO-AJOPLGAHSA-N","NameAliasMer":"BRD-K06725890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06731779","pert_iname":"BRD-K06731779","canonical_smiles":"COc1ccc(cc1)C(=O)Nc1ccc2OC[C@H]3O[C@H](CC(=O)NCC4CC4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"IGRBOWQNYYEHHT-QQKQFIJSSA-N","NameAliasMer":"BRD-K06731779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06733952","pert_iname":"BRD-K06733952","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCc2ccccc2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"XBPCNRNKOXKUQA-RXDHMRHRSA-N","NameAliasMer":"BRD-K06733952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06745755","pert_iname":"BRD-K06745755","canonical_smiles":"C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1C)c1ccccc1","inchi_key":"XRCXBUPUCMDVHO-DTVKDGSMSA-N","NameAliasMer":"BRD-K06745755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06748700","pert_iname":"BRD-K06748700","canonical_smiles":"Fc1ccc(cc1)n2sc3ccccc3c2=O","inchi_key":"LFFVVGVBSRSFRK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"22416276","chembl_id":"CHEMBL1520143","molregno":944027,"PubChem_ID":22416276,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K06748700","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06759695","pert_iname":"BRD-K06759695","canonical_smiles":"CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"QTKSJTZHLLMPJE-PNLZDCPESA-N","NameAliasMer":"BRD-K06759695","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06765193","pert_iname":"BRD-K06765193","canonical_smiles":"[O-][N+](=O)c1ccc(/C=C(C#N)/c2nc3ccccc3[nH]2)o1","inchi_key":"LISLUXJODLGWGJ-VQHVLOKHSA-N","is_touchstone":0,"pubchem_cid":"5904441","chembl_id":"CHEMBL117966","molregno":190903,"PubChem_ID":5904441,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K06765193","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06772064","pert_iname":"BRD-K06772064","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@@H]2COc2ccc(NC(=O)c3cnccn3)cc2C1=O","inchi_key":"HJSUWZUIIQDZFE-AECHJOTKSA-N","NameAliasMer":"BRD-K06772064","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06780475","pert_iname":"BRD-K06780475","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@H]2N(Cc2nccs2)C1","inchi_key":"VRNJYJIECLSBHX-CUDHKJQZSA-N","NameAliasMer":"BRD-K06780475","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06790322","pert_iname":"BRD-K06790322","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)CC5CC5)cc34","inchi_key":"LDGCPXKMKGRZSF-UAHYIAQRSA-N","NameAliasMer":"BRD-K06790322","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06794322","pert_iname":"BRD-K06794322","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"IMMALVOVYMCCKV-YYDVJCTNSA-N","NameAliasMer":"BRD-K06794322","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06800040","pert_iname":"BRD-K06800040","canonical_smiles":"O=C1N(CCCSc2nnc[nH]2)C(=O)c3cccc4cccc1c34","inchi_key":"ACUPQPGUHKDMKN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2981635","chembl_id":"CHEMBL1505945","molregno":929829,"PubChem_ID":2981635,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K06800040","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06804050","pert_iname":"BRD-K06804050","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"WXIRIDSMDJYJEU-UCAWGOPWSA-N","NameAliasMer":"BRD-K06804050","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06806702","pert_iname":"BRD-K06806702","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc3cc(C#CC(C)(C)O)ccc3S1(=O)=O","inchi_key":"DFIFSWMEHHNDQD-RNHFSVANSA-N","NameAliasMer":"BRD-K06806702","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06809080","pert_iname":"BRD-K06809080","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"JVHWMDYUDFIPKY-JVAFGIKQSA-N","NameAliasMer":"BRD-K06809080","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06816133","pert_iname":"BRD-K06816133","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CCCCN12)S(=O)(=O)c1ccccc1)c1ccc(cc1)C#CC1CCCC1","inchi_key":"OYGJGQMEHJXORO-KCHLEUMXSA-N","is_touchstone":0,"pubchem_cid":"54666634","NameAliasMer":"BRD-K06816133","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06832445","pert_iname":"BRD-K06832445","canonical_smiles":"CN1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]12)C(=O)Nc1ccccc1","inchi_key":"FCBXOAREBJGYON-YXPKMTABSA-N","NameAliasMer":"BRD-K06832445","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06833365","pert_iname":"BRD-K06833365","canonical_smiles":"CN(C)CC(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2Cc2cc(F)ccc2F)c2ccccc12","inchi_key":"LWBYNKVXAWZHSQ-URVUXULASA-N","NameAliasMer":"BRD-K06833365","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06846146","pert_iname":"BRD-K06846146","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)Nc1ccccc1F)c1ccc(cc1)-c1cccnc1","inchi_key":"DYGXIGZWPPRTRB-AOHZBQACSA-N","NameAliasMer":"BRD-K06846146","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06851272","pert_iname":"BRD-K06851272","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)c2ccccn2)N1Cc1ccccc1","inchi_key":"AMLRGBIIZRJNRU-DHIUTWEWSA-N","NameAliasMer":"BRD-K06851272","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06852269","pert_iname":"BRD-K06852269","canonical_smiles":"CN(C)c1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4ccc5OCOc5c4)O[C@@H]3CO)c2c1","inchi_key":"XORJDKZTELKQNH-MJHBTERZSA-N","NameAliasMer":"BRD-K06852269","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06877934","pert_iname":"BRD-K06877934","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO","inchi_key":"JYNGQINEBKOLSY-STSQHVNTSA-N","NameAliasMer":"BRD-K06877934","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06884091","pert_iname":"BRD-K06884091","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"ZQNJSJYLLBSSCW-HYHRRZRMSA-N","NameAliasMer":"BRD-K06884091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06884108","pert_iname":"BRD-K06884108","canonical_smiles":"C/C=C/c1ccc2c(O[C@@H](CN(C)C(=O)Cc3cccnc3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"JSQMQZOUAVKGAV-LKIAOXKDSA-N","NameAliasMer":"BRD-K06884108","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06891569","pert_iname":"BRD-K06891569","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]2N(C1)C(=O)Nc1ccc(Cl)cc1","inchi_key":"SYCYKHHPUCXRJT-AFXVXQJMSA-N","NameAliasMer":"BRD-K06891569","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06892639","pert_iname":"BRD-K06892639","canonical_smiles":"CO[C@H](C(=O)N(C)C[C@H]1OCc2ccccc2-c3c(C(=O)N(C[C@H]1C)[C@@H](C)CO)n(C)c4ccccc34)c5ccccc5","inchi_key":"ZXKFKEACMTVYCV-NZYBDOMISA-N","NameAliasMer":"BRD-K06892639","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06896230","pert_iname":"BRD-K06896230","canonical_smiles":"CCc1csc(n1)N1[C@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)C1=CCCC1","inchi_key":"OJTGKSLRGSSVTQ-AQNXPRMDSA-N","is_touchstone":0,"pubchem_cid":"54650543","NameAliasMer":"BRD-K06896230","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06897051","pert_iname":"BRD-K06897051","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C","inchi_key":"MHGGQJRIOQBKBK-XWXLMPLOSA-N","NameAliasMer":"BRD-K06897051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06898795","pert_iname":"BRD-K06898795","canonical_smiles":"CN1C[C@H]2[C@H]([C@@H](CO)N2Cc2ccccc2Cl)c2ccccc12","inchi_key":"RURCVUPVTVMLLB-IPMKNSEASA-N","is_touchstone":0,"pubchem_cid":"54652413","NameAliasMer":"BRD-K06898795","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06898969","pert_iname":"BRD-K06898969","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C1=O","inchi_key":"BNEDOCMZXPXXCZ-GXZWQRSESA-N","NameAliasMer":"BRD-K06898969","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06899423","pert_iname":"BRD-K06899423","canonical_smiles":"CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"QTKSJTZHLLMPJE-JKSBSHDWSA-N","NameAliasMer":"BRD-K06899423","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06900263","pert_iname":"BRD-K06900263","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc3ncc(cc3C1=O)c4cncnc4","inchi_key":"KCOGFDLBSVUITM-HMFYCAOWSA-N","NameAliasMer":"BRD-K06900263","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06902141","pert_iname":"BRD-K06902141","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CNc3ccccc23)N1C(=O)Cc1ccccn1","inchi_key":"SSAZKPRPAYUHJV-LZLYRXPVSA-N","NameAliasMer":"BRD-K06902141","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06905668","pert_iname":"BRD-K06905668","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"SWAMQWMVKYBBNH-GNMOFYLKSA-N","NameAliasMer":"BRD-K06905668","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06911479","pert_iname":"BRD-K06911479","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)CN1CCOCC1","inchi_key":"MEZRSQVRRGLIAD-IMSXRSKXSA-N","NameAliasMer":"BRD-K06911479","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06912584","pert_iname":"BRD-K06912584","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCCCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)c5cccnc5)cc34","inchi_key":"CCIDSNZUNACLPU-YTAKYCMFSA-N","NameAliasMer":"BRD-K06912584","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06935006","pert_iname":"BRD-K06935006","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@@H](CC(=O)N(C)C[C@@H]1O2)c1ccccc1)C#N","inchi_key":"DIIJYNJFSHJSFY-YUEVXQQWSA-N","NameAliasMer":"BRD-K06935006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06953509","pert_iname":"BRD-K06953509","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)S(=O)(=O)c1ccccc1","inchi_key":"VZUXFTGZMHEPAS-WMTXJRDZSA-N","NameAliasMer":"BRD-K06953509","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06956443","pert_iname":"BRD-K06956443","canonical_smiles":"COc1ccc(C#Cc2cccc(c2)c3nc(cc4CN([C@H](CCO)c43)S(=O)C(C)(C)C)C(=O)O)cc1OC","inchi_key":"UBSHRPQUMNLDIH-OQMUSNMJSA-N","NameAliasMer":"BRD-K06956443","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06973013","pert_iname":"BRD-K06973013","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"GIJXROWDOWXZEB-FXKJGQKXSA-N","is_touchstone":0,"pubchem_cid":"44616641","NameAliasMer":"BRD-K06973013","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06992369","pert_iname":"BRD-K06992369","canonical_smiles":"COCC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)C1CCCCC1","inchi_key":"KDYLLPKCSGYBGM-XPNTWCBSSA-N","NameAliasMer":"BRD-K06992369","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07001848","pert_iname":"BRD-K07001848","canonical_smiles":"OC[C@H]1N[C@H](CNC(=O)CN2CCOCC2)[C@H]1c1ccc(cc1)-c1ccccc1","inchi_key":"WBIVFKFYLCPPOR-MQSCRBSSSA-N","NameAliasMer":"BRD-K07001848","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07003080","pert_iname":"BRD-K07003080","canonical_smiles":"CO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"FDINZZIDFRBVPX-JXXFODFXSA-N","NameAliasMer":"BRD-K07003080","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07004447","pert_iname":"BRD-K07004447","canonical_smiles":"OC[C@H]1N[C@H](C#N)[C@H]1c1ccc(cc1)C#CC1CCCCC1","inchi_key":"ANDSQWRABKLSGR-GUDVDZBRSA-N","NameAliasMer":"BRD-K07004447","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07005393","pert_iname":"BRD-K07005393","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3C1=O","inchi_key":"QAVYVNAGSVFDOJ-NJQVLOCASA-N","is_touchstone":0,"pubchem_cid":"44507045","chembl_id":"CHEMBL2355034","molregno":1532223,"PubChem_ID":44507045,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K07005393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07008972","pert_iname":"BRD-K07008972","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"WCMOVSVGEGOMDB-YGWSKSRPSA-N","NameAliasMer":"BRD-K07008972","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07017100","pert_iname":"BRD-K07017100","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cc(F)ccc2F)C[C@H]3[C@@H]1Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34","inchi_key":"ZUHKGHKDCFDVCR-JBGAWVPVSA-N","NameAliasMer":"BRD-K07017100","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07020505","pert_iname":"BRD-K07020505","canonical_smiles":"CO[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"IUSZJOKEOVUDOA-FGSXEWAUSA-N","NameAliasMer":"BRD-K07020505","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07023879","pert_iname":"BRD-K07023879","canonical_smiles":"COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(I)cc43","inchi_key":"BNLXUKYVVAMDQV-VEAPHASRSA-N","is_touchstone":0,"pubchem_cid":"24869062","NameAliasMer":"BRD-K07023879","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07026322","pert_iname":"BRD-K07026322","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C(=O)CCCN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"AIBBTECRVWULHH-MNGFJMBLSA-N","NameAliasMer":"BRD-K07026322","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07033348","pert_iname":"BRD-K07033348","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"AOJFCTBUJGGREB-XXAUWVGASA-N","is_touchstone":0,"pubchem_cid":"54628728","NameAliasMer":"BRD-K07033348","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07039703","pert_iname":"BRD-K07039703","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"ZQNJSJYLLBSSCW-KIAQLKRMSA-N","NameAliasMer":"BRD-K07039703","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07040635","pert_iname":"BRD-K07040635","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CN(C1)C(=O)c1ccccc1)C(=O)CC1CC1","inchi_key":"ZGXNZUXYZONEJW-QFIPXVFZSA-N","NameAliasMer":"BRD-K07040635","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07056593","pert_iname":"BRD-K07056593","canonical_smiles":"CC(C)c1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)c5ccc(cc5)C#N)cc4C(=O)N3C)O2)c1","inchi_key":"BQLGAUXSBOMGNX-JNQIMCCTSA-N","NameAliasMer":"BRD-K07056593","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07060092","pert_iname":"BRD-K07060092","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@H](C)CCCCO[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c3c2","inchi_key":"IVNRRFOIDKKMKL-MBWUYLOXSA-N","NameAliasMer":"BRD-K07060092","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07061353","pert_iname":"BRD-K07061353","canonical_smiles":"Clc1ccccc1c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2c4ccccc4","inchi_key":"OZKZBESQIKFNJU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2046011","NameAliasMer":"BRD-K07061353","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07063907","pert_iname":"BRD-K07063907","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)C3CC3)cc2C1=O","inchi_key":"CJOIYZPSQGIVSU-NJSLBKSFSA-N","NameAliasMer":"BRD-K07063907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07064094","pert_iname":"BRD-K07064094","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"YYAGCQUXHYGTOT-INVAMZEASA-N","NameAliasMer":"BRD-K07064094","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07073046","pert_iname":"BRD-K07073046","canonical_smiles":"CCC(=O)N1[C@@H](CO)[C@H]2[C@@H]1CN(c1ccccc21)S(=O)(=O)c1ccccc1C","inchi_key":"JZJDAFMFJLEAEU-BBTUJRGHSA-N","NameAliasMer":"BRD-K07073046","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07079548","pert_iname":"BRD-K07079548","canonical_smiles":"Oc1ccc2C[C@H]3N(CC=C)CCc4cccc(c34)-c2c1O","inchi_key":"XEXUKNQDDPKEIF-OAHLLOKOSA-N","is_touchstone":0,"pubchem_cid":"11957524","chembl_id":"CHEMBL542493","molregno":547602,"PubChem_ID":11957524,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K07079548","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07081072","pert_iname":"BRD-K07081072","canonical_smiles":"CNC[C@@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)C3=CCCCC3","inchi_key":"CJMPJSHSWXOPJR-DOXZYTNZSA-N","NameAliasMer":"BRD-K07081072","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07100440","pert_iname":"BRD-K07100440","canonical_smiles":"CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1","inchi_key":"XTMFCURZJJHNFP-WTTBNOFXSA-N","NameAliasMer":"BRD-K07100440","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07101857","pert_iname":"BRD-K07101857","canonical_smiles":"Cc1cccc(CNc2ncnc3ccc(cc23)c4ccccc4Cl)c1","inchi_key":"ITSBSLMSXIBLPN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142044","chembl_id":"CHEMBL1526962","molregno":950846,"PubChem_ID":44142044,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K07101857","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07105437","pert_iname":"BRD-K07105437","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCCCN3CCOCC3)O[C@@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"CJRLOTNMWBMMLN-PMWMKWCKSA-N","NameAliasMer":"BRD-K07105437","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07107626","pert_iname":"BRD-K07107626","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H](CO)N(C(=O)Cc2ccncc2)[C@@H]1C#N","inchi_key":"QYAAHEQVWPVPBC-VDKIKQQVSA-N","NameAliasMer":"BRD-K07107626","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07129792","pert_iname":"BRD-K07129792","canonical_smiles":"CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@H]([C@@H]2C1)c1ccc(cc1)-c1ccc(cc1)C(=O)N(C)C","inchi_key":"XKMPVOSJABXCIB-SDHOMARFSA-N","NameAliasMer":"BRD-K07129792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07157902","pert_iname":"BRD-K07157902","canonical_smiles":"COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2OC)O1","inchi_key":"WAKYUTRBASZCGN-PNBKFKSVSA-N","NameAliasMer":"BRD-K07157902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07161233","pert_iname":"BRD-K07161233","canonical_smiles":"CNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(F)c2)n1","inchi_key":"VVVWGFVAXRWEMB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3528206","chembl_id":"CHEMBL1505372","molregno":929256,"PubChem_ID":3528206,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K07161233","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07164057","pert_iname":"BRD-K07164057","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1","inchi_key":"QYSMODXJNCJWNA-FPVDIDMMSA-N","NameAliasMer":"BRD-K07164057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07184814","pert_iname":"BRD-K07184814","canonical_smiles":"CCCNC(=O)N1[C@@H](CO)[C@H](c2ccccc2)C11CN(C1)C(=O)C1CCCCC1","inchi_key":"PSCGPEDQCGKLHW-PMACEKPBSA-N","NameAliasMer":"BRD-K07184814","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07197565","pert_iname":"BRD-K07197565","canonical_smiles":"CCCNC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3cccnc3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","inchi_key":"CHKBOEGZXMMFCS-FHAGJXEFSA-N","NameAliasMer":"BRD-K07197565","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07208716","pert_iname":"BRD-K07208716","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccncc2)Oc3ncc(cc3C1=O)c4ccc(cc4)C(=O)N(C)C","inchi_key":"XRFBPINVKMLPSW-OUDXUNEISA-N","NameAliasMer":"BRD-K07208716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07223205","pert_iname":"BRD-K07223205","canonical_smiles":"CN(C)CCCN1c2ccc(O)cc2Sc2ccc(Cl)cc12","inchi_key":"HICFFJZGXWEIHN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"16414","chembl_id":"CHEMBL909","molregno":80414,"PubChem_ID":16414,"pref_name":"7-HYDROXYCHLORPROMAZINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K07223205","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07237640","pert_iname":"BRD-K07237640","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C)OC","inchi_key":"ALCDIEWMKTXBKO-SPYBWZPUSA-N","NameAliasMer":"BRD-K07237640","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07244661","pert_iname":"BRD-K07244661","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1","inchi_key":"VIDGDBZXEWMIQL-DWLFOUALSA-N","is_touchstone":0,"pubchem_cid":"54654553","NameAliasMer":"BRD-K07244661","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07250107","pert_iname":"BRD-K07250107","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(CC3CCCC3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"VSOIFNIWZGPCNV-FHAGJXEFSA-N","NameAliasMer":"BRD-K07250107","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07253943","pert_iname":"BRD-K07253943","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2F)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"QWRJLEHIBFFHOL-ISCCLHIJSA-N","NameAliasMer":"BRD-K07253943","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07257078","pert_iname":"BRD-K07257078","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(Cc3cncnc3)CCCCN12)c1ccc(cc1)-c1ccccc1F","inchi_key":"XNSBVUHLLQGYEX-NXCFDTQHSA-N","NameAliasMer":"BRD-K07257078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07259155","pert_iname":"BRD-K07259155","canonical_smiles":"Cn1nnnc1Sc2ncnc3scc(c4cccc(Br)c4)c23","inchi_key":"ISHUIJPLAGGONA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142136","chembl_id":"CHEMBL1437083","molregno":860967,"PubChem_ID":44142136,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K07259155","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07269289","pert_iname":"BRD-K07269289","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]12","inchi_key":"PLPDORRRKBPITR-IKQRCTNISA-N","NameAliasMer":"BRD-K07269289","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07270511","pert_iname":"BRD-K07270511","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"NPRRWKGRZALGNG-AVJFOWIRSA-N","NameAliasMer":"BRD-K07270511","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07275374","pert_iname":"BRD-K07275374","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"JYSCHNUNWNBHFC-UFPGJGBJSA-N","is_touchstone":0,"pubchem_cid":"54625720","NameAliasMer":"BRD-K07275374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07275921","pert_iname":"BRD-K07275921","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)NC[C@@H]1C","inchi_key":"RIFMDYVXBSMSIP-BSRJHKFKSA-N","NameAliasMer":"BRD-K07275921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07276035","pert_iname":"BRD-K07276035","canonical_smiles":"COC(=O)c1ccc(CN2C[C@H]3[C@@H]([C@H](CO)N3C(=O)C2)c2ccc(Br)cc2)cc1","inchi_key":"DLNRXCNZCYEQJO-ZJOUEHCJSA-N","is_touchstone":0,"pubchem_cid":"60182960","NameAliasMer":"BRD-K07276035","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07278381","pert_iname":"BRD-K07278381","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCc3cn(CCCC1=O)nn3","inchi_key":"DGDOMSZWPVXBGZ-XQBPLPMBSA-N","NameAliasMer":"BRD-K07278381","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07291429","pert_iname":"BRD-K07291429","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CN(C1)C(=O)c1cccnc1)S(C)(=O)=O","inchi_key":"LSJSAHPGTKBBIY-SFHVURJKSA-N","NameAliasMer":"BRD-K07291429","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07298554","pert_iname":"BRD-K07298554","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc3ncc(cc3C1=O)c4ccc(C)cc4","inchi_key":"IZADACILXDNONH-LOYIFYEOSA-N","is_touchstone":0,"pubchem_cid":"54631154","chembl_id":"CHEMBL2131775","molregno":1403726,"PubChem_ID":54631154,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K07298554","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07303702","pert_iname":"BRD-K07303702","canonical_smiles":"CCCNC(=O)N1C[C@@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"SWSDLRUKDZMMNR-KCZVDYSFSA-N","NameAliasMer":"BRD-K07303702","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07315344","pert_iname":"BRD-K07315344","canonical_smiles":"CCCC#Cc1cnc2O[C@H](CN(C)S(=O)(=O)c3cccc(OC)c3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"LMGISOPGJGQDCH-OHUGHZGNSA-N","NameAliasMer":"BRD-K07315344","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07323881","pert_iname":"BRD-K07323881","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]2N(C1)S(=O)(=O)c1ccc(F)cc1","inchi_key":"CDWYTZLAFHIRLQ-JVSAHFFESA-N","NameAliasMer":"BRD-K07323881","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07329815","pert_iname":"BRD-K07329815","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CNCC(=O)N12)c1ccc(cc1)-c1ccc(cc1)C#N","inchi_key":"OUKAGPBTRJAGIF-BJLQDIEVSA-N","NameAliasMer":"BRD-K07329815","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07339740","pert_iname":"BRD-K07339740","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]2N(Cc2ccc(Oc3ccccc3)cc2)C1","inchi_key":"HJQSQTAMFLANGO-CDFDACKPSA-N","is_touchstone":0,"pubchem_cid":"54657692","chembl_id":"CHEMBL2354536","molregno":1531725,"PubChem_ID":54657692,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K07339740","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07340176","pert_iname":"BRD-K07340176","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)C1CCC1)C#Cc1cccc(F)c1","inchi_key":"KGLZMHKBWIWKBY-OYDLWJJNSA-N","NameAliasMer":"BRD-K07340176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07357513","pert_iname":"BRD-K07357513","canonical_smiles":"CO[C@@H](CN(C)Cc1ccc2OCOc2c1)[C@@H](C)CN([C@H](C)CO)C(=O)c1ccccc1","inchi_key":"RDQYWFNTQPCNSM-GLDPYIMESA-N","NameAliasMer":"BRD-K07357513","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07359994","pert_iname":"BRD-K07359994","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NCCN2CCCCC2)O[C@@H]1CO","inchi_key":"VUOOERVJSWLFKU-HMXCVIKNSA-N","NameAliasMer":"BRD-K07359994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07360484","pert_iname":"BRD-K07360484","canonical_smiles":"OC[C@H]1[C@@H]2[C@@H](CN(C(=O)Cc3ccccc3)c3ccccc23)N1C(=O)c1cccc(F)c1","inchi_key":"IRGPAELJLNMAJN-CUYJMHBOSA-N","NameAliasMer":"BRD-K07360484","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07373355","pert_iname":"BRD-K07373355","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34","inchi_key":"QUFPSNAFNYGAMM-RESCMLIYSA-N","NameAliasMer":"BRD-K07373355","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07378992","pert_iname":"BRD-K07378992","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC1)C(=O)Nc1ccc(F)cc1F)C(C)=O","inchi_key":"GCLZSVQZAJNLBF-QFIPXVFZSA-N","NameAliasMer":"BRD-K07378992","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07381195","pert_iname":"BRD-K07381195","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@H](C)CO)nn3","inchi_key":"RLIRIECCVMDDQV-NJNPRVFISA-N","is_touchstone":0,"pubchem_cid":"44505971","chembl_id":"CHEMBL1901218","molregno":1241789,"PubChem_ID":44505971,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K07381195","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07382790","pert_iname":"BRD-K07382790","canonical_smiles":"COC(=O)C[C@@H]1O[C@H](CO)[C@@H](NC(=O)Nc2ccc(cc2)C(F)(F)F)C=C1","inchi_key":"PYGNPVIZRZQEAZ-HZSPNIEDSA-N","NameAliasMer":"BRD-K07382790","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07385663","pert_iname":"BRD-K07385663","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CN(C3)C(=O)c3cccc(F)c3)n(C)c2c1","inchi_key":"STBWPYRDRIUAJO-GOSISDBHSA-N","NameAliasMer":"BRD-K07385663","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07395346","pert_iname":"BRD-K07395346","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)NC4CCCCC4)cc3C1=O","inchi_key":"YTDSYMZJLPPOGB-JVAFGIKQSA-N","is_touchstone":0,"pubchem_cid":"44494352","NameAliasMer":"BRD-K07395346","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07398339","pert_iname":"BRD-K07398339","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12","inchi_key":"HPRFQHGWMAWFQS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44229066","chembl_id":"CHEMBL1316316","molregno":740200,"PubChem_ID":44229066,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K07398339","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07400331","pert_iname":"BRD-K07400331","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@H]2OCc3ccccc3-c4c(C(=O)N(C[C@@H]2C)[C@@H](C)CO)n(C)c5ccccc45)c1","inchi_key":"FNKQMQRSMOAQIH-ZTNZZFSWSA-N","NameAliasMer":"BRD-K07400331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07408742","pert_iname":"BRD-K07408742","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cc(F)ccc2F)C[C@H]3[C@@H]1Oc4ccc(NC(=O)c5cccnc5)cc34","inchi_key":"MRHMXTIRULDPKA-UNMCOINBSA-N","NameAliasMer":"BRD-K07408742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07417570","pert_iname":"BRD-K07417570","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCc4cnnn4CCCC1=O","inchi_key":"GOEWTOAFXZXQCM-YZZKKUAISA-N","NameAliasMer":"BRD-K07417570","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07418207","pert_iname":"BRD-K07418207","canonical_smiles":"CN1[C@@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)-c1cccc(F)c1)C(=O)C1CCOCC1","inchi_key":"CQFOTEJANFUFPP-FGCOXFRFSA-N","NameAliasMer":"BRD-K07418207","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07424227","pert_iname":"BRD-K07424227","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C","inchi_key":"YDXYYDXTJISMJT-ZYLNGJIFSA-N","NameAliasMer":"BRD-K07424227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07426711","pert_iname":"BRD-K07426711","canonical_smiles":"COCC#Cc1ccc2c(O[C@H](CN(C)C(=O)c3ccccc3F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"KBQBGAWQEUXRRY-AXHZCLLHSA-N","NameAliasMer":"BRD-K07426711","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07431800","pert_iname":"BRD-K07431800","canonical_smiles":"OC[C@@H]1[C@H]([C@H](C#N)N1C(=O)Nc1cccc(F)c1)c1ccccc1","inchi_key":"NDKYDEPQZPJKDZ-BBWFWOEESA-N","NameAliasMer":"BRD-K07431800","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07438289","pert_iname":"BRD-K07438289","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"JYSCHNUNWNBHFC-VRUMLPLGSA-N","is_touchstone":0,"pubchem_cid":"54625723","NameAliasMer":"BRD-K07438289","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07442049","pert_iname":"BRD-K07442049","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"WNHZFTQVONQUSH-RKOGWWSCSA-N","NameAliasMer":"BRD-K07442049","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07444373","pert_iname":"BRD-K07444373","canonical_smiles":"CCS(=O)(=O)N1CC2(C1)[C@@H]([C@H](CO)N2C(=O)c1ccccc1)c1ccccc1","inchi_key":"XQRCZCXNJSPEHI-RBUKOAKNSA-N","NameAliasMer":"BRD-K07444373","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07448100","pert_iname":"BRD-K07448100","canonical_smiles":"C[C@H](O)C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@H]12)C(=O)c1ccc2OCOc2c1","inchi_key":"UELXIDKHDZHDNE-WOYNUSMLSA-N","NameAliasMer":"BRD-K07448100","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07452532","pert_iname":"BRD-K07452532","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"DSHPDBIZJLDJKA-JXQFQVJHSA-N","is_touchstone":0,"pubchem_cid":"44505244","NameAliasMer":"BRD-K07452532","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07456098","pert_iname":"BRD-K07456098","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","inchi_key":"IBEFNTNFDPOULD-XPGWFJOJSA-N","NameAliasMer":"BRD-K07456098","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07458582","pert_iname":"BRD-K07458582","canonical_smiles":"COc1ccccc1C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N([C@@H]1C#N)C(=O)C1CC1","inchi_key":"VFHDDKSZNLSDOB-GIWBLDEGSA-N","NameAliasMer":"BRD-K07458582","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07462139","pert_iname":"BRD-K07462139","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(O)c2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"WRXJNAGTDQYTEO-SYZUXVNWSA-N","NameAliasMer":"BRD-K07462139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07464613","pert_iname":"BRD-K07464613","canonical_smiles":"CCCNC(=O)N(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO)c3cncnc3","inchi_key":"NMUQMAVVZJKKCB-CBGDNZLLSA-N","NameAliasMer":"BRD-K07464613","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07466598","pert_iname":"BRD-K07466598","canonical_smiles":"CCS(=O)(=O)N1C[C@@]2(C1)CN(Cc1ccc3OCOc3c1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"FTLTXKHDMSAZSH-FQEVSTJZSA-N","NameAliasMer":"BRD-K07466598","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07472106","pert_iname":"BRD-K07472106","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2Oc3c(cccc3C(=O)N(C[C@@H]2C)[C@H](C)CO)N(C)C","inchi_key":"OMQHFJKBCUHLTI-YZZKKUAISA-N","NameAliasMer":"BRD-K07472106","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07473223","pert_iname":"BRD-K07473223","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2F)OCc3cn(CCCC1=O)nn3","inchi_key":"UGDLKAPALXLDHQ-CBGDNZLLSA-N","NameAliasMer":"BRD-K07473223","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07476637","pert_iname":"BRD-K07476637","canonical_smiles":"CCC(=O)N1CC2(C1)[C@H]([C@H](CO)N2S(=O)(=O)CC)c1ccc(cc1)-c1ccc(C)cc1","inchi_key":"SVOCWFRBGOZTRL-GMAHTHKFSA-N","NameAliasMer":"BRD-K07476637","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07476834","pert_iname":"BRD-K07476834","canonical_smiles":"C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C1=CC(=O)OC1","inchi_key":"QBILRDAMJUPXCX-AGAUEGNUSA-N","is_touchstone":0,"pubchem_cid":"441860","NameAliasMer":"BRD-K07476834","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07479774","pert_iname":"BRD-K07479774","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)N[C@H](C)c2ccccc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"WVFRUYXRTWIHMU-DTTPJGKXSA-N","NameAliasMer":"BRD-K07479774","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07481069","pert_iname":"BRD-K07481069","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)Oc3cc(C#CCC4CCCC4)ccc3S1(=O)=O","inchi_key":"DYHTZISNAWRTSH-KYTVRQNUSA-N","NameAliasMer":"BRD-K07481069","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07481948","pert_iname":"BRD-K07481948","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)CCCC(=O)N(C)C[C@H]1O2)C#N","inchi_key":"DXVJXLONGZUJOS-YZGWKJHDSA-N","NameAliasMer":"BRD-K07481948","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07489121","pert_iname":"BRD-K07489121","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O","inchi_key":"AHLJWBISIVXZIU-GGUMNFRJSA-N","NameAliasMer":"BRD-K07489121","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07493822","pert_iname":"BRD-K07493822","canonical_smiles":"CCC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)c1ccc2OCOc2c1","inchi_key":"YZMFRQRKQKYJAB-LAUBAEHRSA-N","NameAliasMer":"BRD-K07493822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07493900","pert_iname":"BRD-K07493900","canonical_smiles":"COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)N3CCCCC3)O[C@H]2CO)c1","inchi_key":"LPRUTVLBIHKZIS-QYZOEREBSA-N","NameAliasMer":"BRD-K07493900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07497357","pert_iname":"BRD-K07497357","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"QSJJIXXWPSYZRO-IAECCPNBSA-N","NameAliasMer":"BRD-K07497357","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07508147","pert_iname":"BRD-K07508147","canonical_smiles":"COC(=O)c1ccc(CN2C[C@@H]3[C@@H]([C@@H](CO)N3C(=O)C2)c2ccc(Br)cc2)cc1","inchi_key":"DLNRXCNZCYEQJO-SBHAEUEKSA-N","is_touchstone":0,"pubchem_cid":"60182962","NameAliasMer":"BRD-K07508147","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07515761","pert_iname":"BRD-K07515761","canonical_smiles":"FC(F)(F)c1cccc(c1)N1CCN(CC1)C(=S)Nc1nccc2ccccc12","inchi_key":"FMGPXRFURDJMGM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138123","NameAliasMer":"BRD-K07515761","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07516181","pert_iname":"BRD-K07516181","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCC(F)(F)F)O[C@H]2COc2ccc(NC(=O)c3ccccc3Cl)cc2C1=O","inchi_key":"KEGRQPVLAXHQPZ-JJXUHFIVSA-N","is_touchstone":0,"pubchem_cid":"54654454","NameAliasMer":"BRD-K07516181","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07521754","pert_iname":"BRD-K07521754","canonical_smiles":"COc1ccc2C=CC(C)(C)Oc2c1C(=O)C=Cc1ccccc1","inchi_key":"NDDWDLMAKORIRX-PKNBQFBNSA-N","is_touchstone":0,"pubchem_cid":"50897563","NameAliasMer":"BRD-K07521754","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07522124","pert_iname":"BRD-K07522124","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1","inchi_key":"AEYAMMVRWLJFNH-NCYKPQTJSA-N","NameAliasMer":"BRD-K07522124","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07523222","pert_iname":"BRD-K07523222","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCCCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"VAJXXPPWCPTEHE-OSHLHTJISA-N","NameAliasMer":"BRD-K07523222","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07530279","pert_iname":"BRD-K07530279","canonical_smiles":"COc1ccc(Cl)cc1Nc2nnc(s2)c3ccncc3","inchi_key":"XKVVTHNIBOARFW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1864426","chembl_id":"CHEMBL1708923","molregno":1089654,"PubChem_ID":1864426,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K07530279","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07531476","pert_iname":"BRD-K07531476","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"DMWPLLJNUIKAOY-GMNHBYEWSA-N","is_touchstone":0,"pubchem_cid":"54615718","NameAliasMer":"BRD-K07531476","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07536006","pert_iname":"BRD-K07536006","canonical_smiles":"CCc1cnc(s1)N1[C@@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)C1=CCCC1","inchi_key":"BKTUBIUALDLQBV-UFYCRDLUSA-N","is_touchstone":0,"pubchem_cid":"54651052","NameAliasMer":"BRD-K07536006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07546004","pert_iname":"BRD-K07546004","canonical_smiles":"CC(C)NC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)Cc1cccnc1","inchi_key":"SIKHWUIDTFHNIZ-PZJWPPBQSA-N","NameAliasMer":"BRD-K07546004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07558380","pert_iname":"BRD-K07558380","canonical_smiles":"C[C@H](NC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@@H](CO)O1)c5ccccc5","inchi_key":"ISBRQPNQXSURAN-KCFOJUKOSA-N","NameAliasMer":"BRD-K07558380","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07563916","pert_iname":"BRD-K07563916","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO","inchi_key":"LFPPDYCBOCBVHR-JZXOWHBKSA-N","NameAliasMer":"BRD-K07563916","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07568447","pert_iname":"BRD-K07568447","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)C[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"WNHZFTQVONQUSH-MCYKXBRJSA-N","NameAliasMer":"BRD-K07568447","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07572455","pert_iname":"BRD-K07572455","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@@H]12","inchi_key":"IXXIZSABFJAVRH-GGPXUCSVSA-N","NameAliasMer":"BRD-K07572455","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07577534","pert_iname":"BRD-K07577534","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"LNOBJJNUIUOEAB-BTHRYZMCSA-N","is_touchstone":0,"pubchem_cid":"54616988","NameAliasMer":"BRD-K07577534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07581216","pert_iname":"BRD-K07581216","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"UDLZIJJYMLYVSF-CZSZKKDXSA-N","is_touchstone":0,"pubchem_cid":"54618448","NameAliasMer":"BRD-K07581216","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07591425","pert_iname":"BRD-K07591425","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)Nc1ccc(F)cc1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"RFRREKCMRAAOSC-BFLUCZKCSA-N","NameAliasMer":"BRD-K07591425","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07591847","pert_iname":"BRD-K07591847","canonical_smiles":"CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1Cc1ccc2OCOc2c1","inchi_key":"ARVCVDNKKYJMNG-TWXAQOBRSA-N","NameAliasMer":"BRD-K07591847","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07594626","pert_iname":"BRD-K07594626","canonical_smiles":"COc1cccc(NC(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1","inchi_key":"VRPVHEJOGHTQDQ-GVUKDKGQSA-N","NameAliasMer":"BRD-K07594626","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07601300","pert_iname":"BRD-K07601300","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)C=C[C@H]1NC(=O)c1ccncc1","inchi_key":"BQXPJFPCKYJDQK-VSKRKVRLSA-N","NameAliasMer":"BRD-K07601300","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07609594","pert_iname":"BRD-K07609594","canonical_smiles":"CN1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@@H]12)C(=O)NCCCN1CCOCC1","inchi_key":"LTCABXOBQOXXRS-MDDGOGIGSA-N","NameAliasMer":"BRD-K07609594","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07613753","pert_iname":"BRD-K07613753","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccnc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"JEKWQBVWBTUQQJ-TYPXCFOJSA-N","NameAliasMer":"BRD-K07613753","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07616985","pert_iname":"BRD-K07616985","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)Cc5ccncc5)cc34)[C@H](CO)O2","inchi_key":"ZGXOXQUBSYKGRY-OMUOKKHMSA-N","NameAliasMer":"BRD-K07616985","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07625901","pert_iname":"BRD-K07625901","canonical_smiles":"COc1cccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N(C)C)CC[C@@H]23)c1","inchi_key":"SSPYWNJKRFMGCQ-KANFNMMFSA-N","NameAliasMer":"BRD-K07625901","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07627743","pert_iname":"BRD-K07627743","canonical_smiles":"CCCNC(=O)NC[C@H]1[C@@H]([C@@H](CO)N1C(C)=O)c1ccc(cc1)C1=CCCCC1","inchi_key":"ICLDRKSGEYCSHN-BDTNDASRSA-N","is_touchstone":0,"pubchem_cid":"54651602","NameAliasMer":"BRD-K07627743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07634536","pert_iname":"BRD-K07634536","canonical_smiles":"COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2F)O1","inchi_key":"ZIIKQONHXRNGRF-ATLSCFEFSA-N","NameAliasMer":"BRD-K07634536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07642375","pert_iname":"BRD-K07642375","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cncnc2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"UAWGSLKNHZLEPQ-STMCFRBWSA-N","is_touchstone":0,"pubchem_cid":"54625694","NameAliasMer":"BRD-K07642375","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07653295","pert_iname":"BRD-K07653295","canonical_smiles":"Cc1[n+](C)ccc2ccccc12","inchi_key":"AJUWFPYSMJNTEP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3708824","chembl_id":"CHEMBL1877560","molregno":1218131,"PubChem_ID":3708824,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K07653295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07660364","pert_iname":"BRD-K07660364","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@H]2COc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","inchi_key":"JZQJXXSKGFWMTL-GEMKGBFXSA-N","NameAliasMer":"BRD-K07660364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07666543","pert_iname":"BRD-K07666543","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO","inchi_key":"SFUGSXPFEQWGAS-UMDYSXRGSA-N","is_touchstone":0,"pubchem_cid":"44503705","NameAliasMer":"BRD-K07666543","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07668032","pert_iname":"BRD-K07668032","canonical_smiles":"C(Nc1ncnc2ccc(cc12)c3ccoc3)c4cccs4","inchi_key":"JQTNPGCWKXTRTO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3234850","chembl_id":"CHEMBL1410859","molregno":834743,"PubChem_ID":3234850,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K07668032","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07678162","pert_iname":"BRD-K07678162","canonical_smiles":"C[C@H](NC(=O)C[C@H]1O[C@@H](CO)[C@H](NC(=O)Nc2ccc3OCOc3c2)C=C1)c1ccccc1","inchi_key":"UDMIDSQAUXVXMN-XCRNZQRYSA-N","NameAliasMer":"BRD-K07678162","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07686903","pert_iname":"BRD-K07686903","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)Nc3cn(C)nc3C)O[C@H]2COc2ccc(NC(=O)c3cccc(F)c3)cc2C1=O","inchi_key":"LLFGMIFPADLUOD-OPHFCASCSA-N","NameAliasMer":"BRD-K07686903","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07689498","pert_iname":"BRD-K07689498","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(Cc3cccnc3)CCCCN12)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"ORVIWTYNJHNTDZ-SEVQKEMPSA-N","NameAliasMer":"BRD-K07689498","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07695007","pert_iname":"BRD-K07695007","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CC3CCOCC3)CCCCN12)c1ccc(cc1)-c1cccnc1","inchi_key":"RJZMBPWJQGQEHM-KKUQBAQOSA-N","is_touchstone":0,"pubchem_cid":"54669310","NameAliasMer":"BRD-K07695007","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07700224","pert_iname":"BRD-K07700224","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)[C@H](CN(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N)OC","inchi_key":"YDHXSWOLXDIZHC-CSGCFWLZSA-N","NameAliasMer":"BRD-K07700224","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07702264","pert_iname":"BRD-K07702264","canonical_smiles":"CCCC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2Cc2cocn2)c2ccccc12","inchi_key":"DJJJRMTZLLUIKB-YQVWRLOYSA-N","NameAliasMer":"BRD-K07702264","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07727895","pert_iname":"BRD-K07727895","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCOCC2)C=C[C@@H]1NC(=O)NC1CCCCC1","inchi_key":"RNIDAHWWXILMTD-ULQDDVLXSA-N","NameAliasMer":"BRD-K07727895","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07734969","pert_iname":"BRD-K07734969","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"SSDPHNXAXFTDFA-CYCDCDHJSA-N","is_touchstone":0,"pubchem_cid":"54615934","NameAliasMer":"BRD-K07734969","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07748118","pert_iname":"BRD-K07748118","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)Cc2ccncc2)CC[C@@H]1NC(=O)C1CCC1","inchi_key":"CZXCLXHYAUMTPI-BZSNNMDCSA-N","NameAliasMer":"BRD-K07748118","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07760433","pert_iname":"BRD-K07760433","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)Nc3cccc4ccccc34)O[C@@H]2COc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O","inchi_key":"SDHHLQUBHWDCOR-ACHDSSIZSA-N","NameAliasMer":"BRD-K07760433","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07768565","pert_iname":"BRD-K07768565","canonical_smiles":"CNC[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"YIDCJSIMEGPZQS-BXWFABGCSA-N","is_touchstone":0,"pubchem_cid":"54621653","NameAliasMer":"BRD-K07768565","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07778122","pert_iname":"BRD-K07778122","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CCCCN12)C(=O)NC1CCCC1)c1ccc(cc1)-c1cccnc1","inchi_key":"RPTGGNGSRVNLFR-DSNGMDLFSA-N","NameAliasMer":"BRD-K07778122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07786204","pert_iname":"BRD-K07786204","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC3CCOCC3)CCCCN12)c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"CUZIWLSYIOFIPC-ZGIBFIJWSA-N","NameAliasMer":"BRD-K07786204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07790303","pert_iname":"BRD-K07790303","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@H]12","inchi_key":"IXXIZSABFJAVRH-SJIMBTIBSA-N","NameAliasMer":"BRD-K07790303","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07790824","pert_iname":"BRD-K07790824","canonical_smiles":"CC(=O)Nc1ccc(cc1)C(C)=NNC(=O)C1CCCC1","inchi_key":"VMSMDDNIQBHEBW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46948707","chembl_id":"CHEMBL2133214","molregno":1405165,"PubChem_ID":46948707,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K07790824","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07796595","pert_iname":"BRD-K07796595","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)[C@@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-ADZZIANESA-N","NameAliasMer":"BRD-K07796595","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07799833","pert_iname":"BRD-K07799833","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H](C#N)N1C(=O)c1cccnc1)c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"NFTCJLSEEOPUCW-WXFUMESZSA-N","NameAliasMer":"BRD-K07799833","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07807999","pert_iname":"BRD-K07807999","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)Cc2ccccn2)C=C1)c1ccccc1","inchi_key":"GWEQQAXOIQTOQH-LLUDDFSJSA-N","NameAliasMer":"BRD-K07807999","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07809895","pert_iname":"BRD-K07809895","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@H](C)NC[C@H]1C","inchi_key":"UYCGUZMTEQILNL-TYILLQQXSA-N","NameAliasMer":"BRD-K07809895","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07817703","pert_iname":"BRD-K07817703","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4OCOc4c3)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C","inchi_key":"RXVPCSLMNQSOJP-GAKIBJFNSA-N","NameAliasMer":"BRD-K07817703","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07820537","pert_iname":"BRD-K07820537","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"JYSCHNUNWNBHFC-VVZHRXSXSA-N","is_touchstone":0,"pubchem_cid":"54625719","NameAliasMer":"BRD-K07820537","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07833219","pert_iname":"BRD-K07833219","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2OCc3cn(CCCC(=O)N(C[C@H]2C)[C@H](C)CO)nn3","inchi_key":"AWVASGRLDZTAAI-HMFYCAOWSA-N","NameAliasMer":"BRD-K07833219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07850148","pert_iname":"BRD-K07850148","canonical_smiles":"OCCOc1cccc(CN2CCC(CN3C(=O)c4ccccc4C3=O)CC2)c1","inchi_key":"XIBVZULVNYKJHQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"23920343","NameAliasMer":"BRD-K07850148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07852185","pert_iname":"BRD-K07852185","canonical_smiles":"CC(C)C#Cc1ccc2c(O[C@@H](CN(C)C(=O)c3ccncc3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"YTUJKVHLLCOJEP-SKPFHBQLSA-N","NameAliasMer":"BRD-K07852185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07852637","pert_iname":"BRD-K07852637","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1","inchi_key":"VIDGDBZXEWMIQL-KAGYGMCKSA-N","NameAliasMer":"BRD-K07852637","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07872006","pert_iname":"BRD-K07872006","canonical_smiles":"Fc1ccc(cc1F)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12","inchi_key":"PZFJYEFQIBGVIN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44460114","chembl_id":"CHEMBL1271220","molregno":710470,"PubChem_ID":44460114,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K07872006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07877311","pert_iname":"BRD-K07877311","canonical_smiles":"Clc1cc(NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4)ccc1Br","inchi_key":"UOAZAESNWWRGMQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2209276","NameAliasMer":"BRD-K07877311","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07877451","pert_iname":"BRD-K07877451","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)O)C[C@@H]2[C@H]1Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23","inchi_key":"RRHNJWQDAKAZMZ-VKSDOSABSA-N","NameAliasMer":"BRD-K07877451","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07881060","pert_iname":"BRD-K07881060","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@@H](C)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"AGSKCAQZMPMVIM-KAMGSVSWSA-N","NameAliasMer":"BRD-K07881060","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07888312","pert_iname":"BRD-K07888312","canonical_smiles":"COc1cccc(c1)-c1ccc2N[C@H](CO)[C@H]3CCN([C@H]3c2c1)S(=O)(=O)c1cn(C)cn1","inchi_key":"CSGQIFMBSMLAAS-JMUQELJHSA-N","NameAliasMer":"BRD-K07888312","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07907451","pert_iname":"BRD-K07907451","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)Cc2c1","inchi_key":"VNWGQZGENSFMNJ-FTRWYGJKSA-N","is_touchstone":0,"pubchem_cid":"44501237","NameAliasMer":"BRD-K07907451","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07912534","pert_iname":"BRD-K07912534","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"ZLSVBQPGKZIPOU-YZZKKUAISA-N","NameAliasMer":"BRD-K07912534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07918661","pert_iname":"BRD-K07918661","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(Cc2cncnc2)C[C@H]1C","inchi_key":"VPVAZUBGKWFEKV-YVHKJVDXSA-N","NameAliasMer":"BRD-K07918661","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07921357","pert_iname":"BRD-K07921357","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2)O1","inchi_key":"YCTIQKXNXCHRGU-KELBGUDLSA-N","is_touchstone":0,"pubchem_cid":"54658895","NameAliasMer":"BRD-K07921357","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07922534","pert_iname":"BRD-K07922534","canonical_smiles":"CCCN(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO)c3ccc(C#N)cc3","inchi_key":"MGOWLZBQMGKWLP-YDIMBITNSA-N","is_touchstone":0,"pubchem_cid":"54620066","NameAliasMer":"BRD-K07922534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07923524","pert_iname":"BRD-K07923524","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@@H]([C@H]1C(=O)NCc1ccc3OCOc3c1)N2Cc1cccnc1","inchi_key":"NQAPPCYATWXMBW-ZBXIDMRXSA-N","NameAliasMer":"BRD-K07923524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07928515","pert_iname":"BRD-K07928515","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)C[C@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2)c1ccccc1","inchi_key":"PPQNLGLVWDESKN-IWOFBJJHSA-N","NameAliasMer":"BRD-K07928515","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07933458","pert_iname":"BRD-K07933458","canonical_smiles":"CCc1csc(n1)N1[C@@H](CO)[C@H]([C@H]1CNCCOC)c1ccccc1","inchi_key":"QLCYONVZQZLORY-SQNIBIBYSA-N","NameAliasMer":"BRD-K07933458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07935321","pert_iname":"BRD-K07935321","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(Cc2nccs2)CC1)C(=O)C1CCOCC1","inchi_key":"IAWRNXOODRNTQS-QFIPXVFZSA-N","NameAliasMer":"BRD-K07935321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07937631","pert_iname":"BRD-K07937631","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@@H](C)NC[C@H]1C","inchi_key":"UYCGUZMTEQILNL-LPMFXHHGSA-N","NameAliasMer":"BRD-K07937631","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07951922","pert_iname":"BRD-K07951922","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"HPUYAVSHZWULCP-UDJSKEQPSA-N","NameAliasMer":"BRD-K07951922","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07967120","pert_iname":"BRD-K07967120","canonical_smiles":"CN(C)c1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccc(Oc5ccccc5)cc4)O[C@@H]3CO)c2c1","inchi_key":"MRJCPWMBHXTRFB-IBNCXQOKSA-N","NameAliasMer":"BRD-K07967120","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K07986943","pert_iname":"BRD-K07986943","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cccnc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34","inchi_key":"IMICHJYMUCZKDW-LFSKCEFNSA-N","NameAliasMer":"BRD-K07986943","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K08008963","pert_iname":"BRD-K08008963","canonical_smiles":"CCC(=O)N1C[C@]2(CN(C2)C(C)=O)c2c([nH]c3cc(OC)ccc23)[C@H]1CO","inchi_key":"SIOVSAKWBBHVEW-MRXNPFEDSA-N","NameAliasMer":"BRD-K08008963","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K08014780","pert_iname":"BRD-K08014780","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"BVXYTNIWYSYKAL-FXIKWKPTSA-N","NameAliasMer":"BRD-K08014780","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08023754","pert_iname":"BRD-K08023754","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCc3cn(CCCC1=O)nn3","inchi_key":"GMDADKPJAYHJFG-JQVVWYNYSA-N","NameAliasMer":"BRD-K08023754","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K08039986","pert_iname":"BRD-K08039986","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4ccc(Cl)cc4)C[C@]33CN(CC4CC4)C3)n(C)c2c1","inchi_key":"HNTQRHODCOXOCC-DEOSSOPVSA-N","is_touchstone":0,"pubchem_cid":"60187499","NameAliasMer":"BRD-K08039986","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K08041211","pert_iname":"BRD-K08041211","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C(=O)CCC(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"NPRRWKGRZALGNG-UXGLMHHASA-N","NameAliasMer":"BRD-K08041211","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08043024","pert_iname":"BRD-K08043024","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)OCc3cn(CCCC1=O)nn3","inchi_key":"ZMFVFBQYBHAIKE-SPYBWZPUSA-N","NameAliasMer":"BRD-K08043024","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08043379","pert_iname":"BRD-K08043379","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)NC4CCCCC4)cc3CC(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"VLYSFBPSHIXFSY-ZRLASMASSA-N","is_touchstone":0,"pubchem_cid":"44503014","NameAliasMer":"BRD-K08043379","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K08061170","pert_iname":"BRD-K08061170","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO","inchi_key":"SFUGSXPFEQWGAS-TXHDDHBJSA-N","NameAliasMer":"BRD-K08061170","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K08121566","pert_iname":"BRD-K08121566","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc4ncc(cc4C1=O)c5cc6ccccc6o5","inchi_key":"FFQVOCVWRNAJCW-LNIFMVABSA-N","is_touchstone":0,"pubchem_cid":"44484545","NameAliasMer":"BRD-K08121566","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08123737","pert_iname":"BRD-K08123737","canonical_smiles":"COc1cccc(c1)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N[C@H]1C#N","inchi_key":"XRGAKVKGJSFEJA-SLFFLAALSA-N","NameAliasMer":"BRD-K08123737","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08123827","pert_iname":"BRD-K08123827","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4ccc(NS(=O)(=O)C)cc4CC1=O","inchi_key":"XYJNBNRQTGEDGH-ZTNZZFSWSA-N","NameAliasMer":"BRD-K08123827","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08130208","pert_iname":"BRD-K08130208","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)Cc3ccc(Cl)c(Cl)c3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"HKSFCOHXYYHSIL-WLCCTRHUSA-N","is_touchstone":0,"pubchem_cid":"44503128","NameAliasMer":"BRD-K08130208","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08138210","pert_iname":"BRD-K08138210","canonical_smiles":"OC[C@@H]1N[C@H](CN(CC2CCC2)C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1","inchi_key":"DMHXWWBXSKPLMN-FSSWDIPSSA-N","NameAliasMer":"BRD-K08138210","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K08150827","pert_iname":"BRD-K08150827","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(CCC(F)(F)F)C2)N1Cc1cccnc1","inchi_key":"DTGNUWWJEOCQPO-MOPGFXCFSA-N","NameAliasMer":"BRD-K08150827","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08159565","pert_iname":"BRD-K08159565","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C","inchi_key":"ILRMXYQNFGXKSX-JXXFODFXSA-N","NameAliasMer":"BRD-K08159565","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K08174547","pert_iname":"BRD-K08174547","canonical_smiles":"OS(=O)(=O)CCN1C(=S)SC(=Cc2cn(nc2-c2ccc(OCc3ccccc3)cc2)-c2ccccc2)C1=O","inchi_key":"BKKZXYQHBNATKO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4050965","chembl_id":"CHEMBL2136879","molregno":1408830,"PubChem_ID":4050965,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K08174547","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08179047","pert_iname":"BRD-K08179047","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(F)cc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"GJXITPCKIIOKJV-GOHWNWGWSA-N","is_touchstone":0,"pubchem_cid":"54630661","NameAliasMer":"BRD-K08179047","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08183383","pert_iname":"BRD-K08183383","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3F)cc2OC[C@@H](C)NC[C@H]1C","inchi_key":"DHNAZJFKQHWVTC-ZOCZFRKYSA-N","NameAliasMer":"BRD-K08183383","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08185175","pert_iname":"BRD-K08185175","canonical_smiles":"COc1cccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N(C[C@H]2C)[C@H](C)CO)c1","inchi_key":"GEARZFJDEYGDIT-DNVFCKCGSA-N","NameAliasMer":"BRD-K08185175","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08198655","pert_iname":"BRD-K08198655","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"OXLKGXSDHBDOHC-MTPWMDRRSA-N","NameAliasMer":"BRD-K08198655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08198779","pert_iname":"BRD-K08198779","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(Cc3ccc(F)cc3)CC(=O)N12)c1ccc(cc1)-c1ccccc1","inchi_key":"BQMHFLZDQZXGCU-USZFVNFHSA-N","is_touchstone":0,"pubchem_cid":"60192679","NameAliasMer":"BRD-K08198779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08209559","pert_iname":"BRD-K08209559","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(C)(C)C)OCc3cn(CCCC1=O)nn3","inchi_key":"APMQHRQBDHMONS-JXALWOEJSA-N","NameAliasMer":"BRD-K08209559","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K08221563","pert_iname":"BRD-K08221563","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C1=O","inchi_key":"RTHCXGNRZPZERE-WLCCTRHUSA-N","NameAliasMer":"BRD-K08221563","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08240821","pert_iname":"BRD-K08240821","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@@H]2CO)cc1","inchi_key":"CXRYDROHJOKZNG-HFSMHLIXSA-N","NameAliasMer":"BRD-K08240821","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08246588","pert_iname":"BRD-K08246588","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(c2)C(F)(F)F)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"HSJIFMVKIOATEF-CZBREUMFSA-N","NameAliasMer":"BRD-K08246588","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08247301","pert_iname":"BRD-K08247301","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]2N(C1)S(=O)(=O)c1ccc(F)cc1","inchi_key":"CDWYTZLAFHIRLQ-PABCKOPISA-N","NameAliasMer":"BRD-K08247301","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08251038","pert_iname":"BRD-K08251038","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"UVSCGJDGVAXROK-BGNUVLEZSA-N","is_touchstone":0,"pubchem_cid":"44617508","NameAliasMer":"BRD-K08251038","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08260539","pert_iname":"BRD-K08260539","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NS(=O)(=O)c4ccccc4)cc23)[C@@H](CO)O1","inchi_key":"GQLDDSCVBIFPRR-PZMSFCMUSA-N","NameAliasMer":"BRD-K08260539","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08266813","pert_iname":"BRD-K08266813","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"JVHWMDYUDFIPKY-ASHZAFPQSA-N","NameAliasMer":"BRD-K08266813","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08288431","pert_iname":"BRD-K08288431","canonical_smiles":"COc1ccc(cc1)c2cnc3O[C@H](CN(C)C(=O)C4CCCCC4)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2","inchi_key":"BHKYXVBLKIOFCQ-OUDXUNEISA-N","NameAliasMer":"BRD-K08288431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08293924","pert_iname":"BRD-K08293924","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)CCCN(C)C)cc3C1=O","inchi_key":"IBLZWJIIXOOVMF-RPQPUBLWSA-N","is_touchstone":0,"pubchem_cid":"44504059","NameAliasMer":"BRD-K08293924","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08306736","pert_iname":"BRD-K08306736","canonical_smiles":"C[C@H](NC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"SUQCIPRCFCPKOO-YTQFHREGSA-N","NameAliasMer":"BRD-K08306736","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K08663380","pert_iname":"BRD-K08663380","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1cccc(c1)-c1nc(cc2CN([C@H](CCO)c12)[S@](=O)C(C)(C)C)C(=O)NC1CCCCC1","inchi_key":"YEVZUBCSLLXCKN-FSZSIQPOSA-N","is_touchstone":0,"pubchem_cid":"54649335","chembl_id":"CHEMBL3559806","molregno":1941557,"PubChem_ID":54649335,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K08663380","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08666983","pert_iname":"BRD-K08666983","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@H]2COc2ccc(NC(=O)Nc3cccc(C)c3)cc2C1=O","inchi_key":"SECMWWJMRQEFAV-WSHBGFIESA-N","NameAliasMer":"BRD-K08666983","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K08703292","pert_iname":"BRD-K08703292","canonical_smiles":"CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"SLHJHGLJXJFOQY-UEXGIBASSA-N","NameAliasMer":"BRD-K08703292","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08706435","pert_iname":"BRD-K08706435","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@@H]2C)[C@H](C)CO","inchi_key":"IDILRECQKBLRIF-PFPZSTESSA-N","NameAliasMer":"BRD-K08706435","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08707982","pert_iname":"BRD-K08707982","canonical_smiles":"COc1cccc(c1)-c1ccc2[C@H]3[C@@H](Cn2c1=O)[C@H](CO)[C@H](N3C(=O)C1CC1)C(=O)N(C)C","inchi_key":"GXOJNSFKOZUWBX-MPJJRAAHSA-N","NameAliasMer":"BRD-K08707982","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K08720480","pert_iname":"BRD-K08720480","canonical_smiles":"CCCNC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)CCC)ccc2OC[C@@H]1C)OC","inchi_key":"RUFIKNIWNRYTLQ-KGVIQGDOSA-N","NameAliasMer":"BRD-K08720480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08722369","pert_iname":"BRD-K08722369","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(Cc1ccc(F)cc1)CC2=O","inchi_key":"HFXWOQOWUWFQKI-YUFDSZMMSA-N","NameAliasMer":"BRD-K08722369","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08725381","pert_iname":"BRD-K08725381","canonical_smiles":"Fc1ccc(cc1)S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1ccc(cc1)C#N","inchi_key":"CHBWTJVJUXMSDX-UBRQYEGLSA-N","NameAliasMer":"BRD-K08725381","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08725721","pert_iname":"BRD-K08725721","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3c(NC(=O)CCCCCC(=O)Nc4ccccc4N)cccc3C1=O","inchi_key":"KPNIWBUOMWGGPJ-TWVHRYOLSA-N","is_touchstone":0,"pubchem_cid":"44506678","chembl_id":"CHEMBL2138898","molregno":1410849,"PubChem_ID":44506678,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K08725721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08731287","pert_iname":"BRD-K08731287","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(Cc3ccccc3)nn2)CC[C@H]1NC(=O)Nc1cccc(Cl)c1","inchi_key":"QIJBHKKZJCMHEO-YTFSRNRJSA-N","NameAliasMer":"BRD-K08731287","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08750028","pert_iname":"BRD-K08750028","canonical_smiles":"CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c3c(C(=O)N(C[C@H]1C)[C@@H](C)CO)n(C)c4ccccc34","inchi_key":"QLIZXZIZGKFZES-UMTXDNHDSA-N","NameAliasMer":"BRD-K08750028","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08754235","pert_iname":"BRD-K08754235","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCc3cn(CCCC1=O)nn3","inchi_key":"IBNJZESYQXVKKB-CSODHUTKSA-N","NameAliasMer":"BRD-K08754235","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08760804","pert_iname":"BRD-K08760804","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)Nc3cn(C)nc3C)O[C@@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"KFDLRFOLOVMTJG-BPUDTRNYSA-N","NameAliasMer":"BRD-K08760804","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08777248","pert_iname":"BRD-K08777248","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"NWAOHTRJRZZISF-PIMCHDTMSA-N","is_touchstone":0,"pubchem_cid":"44490403","NameAliasMer":"BRD-K08777248","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08781018","pert_iname":"BRD-K08781018","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"JPICKTNHOQOUGB-YYDVJCTNSA-N","is_touchstone":0,"pubchem_cid":"54628647","NameAliasMer":"BRD-K08781018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08799867","pert_iname":"BRD-K08799867","canonical_smiles":"CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]1N2C(=O)NC1CCCC1","inchi_key":"IOQXCYVHGHXSII-MJUUVYJYSA-N","NameAliasMer":"BRD-K08799867","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08799912","pert_iname":"BRD-K08799912","canonical_smiles":"Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"WICYGIZRSNWVJD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1088439","chembl_id":"CHEMBL1521474","molregno":945358,"PubChem_ID":1088439,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K08799912","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08799950","pert_iname":"BRD-K08799950","canonical_smiles":"OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCCCCCC2)c3cccs3","inchi_key":"MROKZHDMMQEAJY-FXAWDEMLSA-N","is_touchstone":0,"pubchem_cid":"23778527","NameAliasMer":"BRD-K08799950","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08805764","pert_iname":"BRD-K08805764","canonical_smiles":"OC[C@H]1N[C@H](C#N)[C@@H]1c1ccc(cc1)C1=CCCC1","inchi_key":"LOVFADHEILTMJX-OAGGEKHMSA-N","is_touchstone":0,"pubchem_cid":"54650964","NameAliasMer":"BRD-K08805764","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08813275","pert_iname":"BRD-K08813275","canonical_smiles":"CO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1","inchi_key":"DJBLUNZOFTWTAE-GQIGUUNPSA-N","NameAliasMer":"BRD-K08813275","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08817808","pert_iname":"BRD-K08817808","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)CCCC(=O)N(C)C[C@H]1O2)C#N","inchi_key":"QFSKOESEFSVCGT-DUXKGJEZSA-N","NameAliasMer":"BRD-K08817808","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08828851","pert_iname":"BRD-K08828851","canonical_smiles":"C/C=C/c1cnc2O[C@@H](CN(C)S(=O)(=O)c3cn(C)cn3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"KGPKEHLIXQTDQP-LSDLTWGLSA-N","NameAliasMer":"BRD-K08828851","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08829932","pert_iname":"BRD-K08829932","canonical_smiles":"Cc1ccc(OCCn2c(CCNC(=O)c3ccc(F)cc3F)nc3ccccc23)cc1","inchi_key":"HABVPEYLBPXOJY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138115","NameAliasMer":"BRD-K08829932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08831772","pert_iname":"BRD-K08831772","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N([C@H]1C#N)S(C)(=O)=O","inchi_key":"COUPNDMEVDHIHS-GVDBMIGSSA-N","NameAliasMer":"BRD-K08831772","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08844227","pert_iname":"BRD-K08844227","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4cc(ccc4S1(=O)=O)c5cncnc5","inchi_key":"JYEISQCWLZSNSR-MKGJDZFWSA-N","NameAliasMer":"BRD-K08844227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08846320","pert_iname":"BRD-K08846320","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)CN1CCOCC1","inchi_key":"MEZRSQVRRGLIAD-DPLHUUCSSA-N","NameAliasMer":"BRD-K08846320","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08852751","pert_iname":"BRD-K08852751","canonical_smiles":"CN1[C@@H](CO)[C@@H]2[C@H]1CN(C(=O)C1CCCCC1)c1ccccc21","inchi_key":"WONCUPNUAUXHCN-SQNIBIBYSA-N","NameAliasMer":"BRD-K08852751","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08856690","pert_iname":"BRD-K08856690","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"ZCWFLIQXFDCFQH-UJFVLINRSA-N","NameAliasMer":"BRD-K08856690","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08857385","pert_iname":"BRD-K08857385","canonical_smiles":"CC(=O)Nc1oc(nc1C#N)c2cccc3ccccc23","inchi_key":"YWRKZGLXOGEWFF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142073","chembl_id":"CHEMBL1520057","molregno":943941,"PubChem_ID":44142073,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K08857385","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08878345","pert_iname":"BRD-K08878345","canonical_smiles":"Oc1c(N=Nc2ccccc2O)c3ccccc3n1CC=C","inchi_key":"BGWLQENWEYEDFQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25199559","NameAliasMer":"BRD-K08878345","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08884733","pert_iname":"BRD-K08884733","canonical_smiles":"CN1[C@@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)-c1cccc(F)c1)C(=O)Cc1cccnc1","inchi_key":"GPKOVPMMPCOHRN-CVJWPJSTSA-N","NameAliasMer":"BRD-K08884733","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08887444","pert_iname":"BRD-K08887444","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4ccccc4)cccc3C(=O)N(C[C@@H]2C)[C@@H](C)CO","inchi_key":"FVBMANNWVHBCBY-NOMHHCBYSA-N","is_touchstone":0,"pubchem_cid":"44496174","NameAliasMer":"BRD-K08887444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08891029","pert_iname":"BRD-K08891029","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"DGSOXKKLHVIDDH-CMCWBKRRSA-N","NameAliasMer":"BRD-K08891029","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08911251","pert_iname":"BRD-K08911251","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)CN(C)C)cc34)[C@@H](CO)O2","inchi_key":"YCZDHCVCWSKGTE-ZBYDKNLWSA-N","NameAliasMer":"BRD-K08911251","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08920503","pert_iname":"BRD-K08920503","canonical_smiles":"OC[C@H]1O[C@H](C=C[C@H]1NC(=O)Cc1cccnc1)CC(=O)Nc1ccccc1","inchi_key":"XLYDKAUYLYXOHP-GUDVDZBRSA-N","NameAliasMer":"BRD-K08920503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08922114","pert_iname":"BRD-K08922114","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)Cc3ccncc3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"YBLKRDGTGIUFGT-INVAMZEASA-N","NameAliasMer":"BRD-K08922114","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08926145","pert_iname":"BRD-K08926145","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO","inchi_key":"ZNMNRMGCWQWZTD-NLWGTHIKSA-N","NameAliasMer":"BRD-K08926145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08936794","pert_iname":"BRD-K08936794","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@H]12","inchi_key":"IXXIZSABFJAVRH-XSKYRTITSA-N","NameAliasMer":"BRD-K08936794","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08938154","pert_iname":"BRD-K08938154","canonical_smiles":"OC[C@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)C2CCCC2)N1CC1CC1","inchi_key":"ZOVGZWZPHZVLOP-VQTJNVASSA-N","NameAliasMer":"BRD-K08938154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08942755","pert_iname":"BRD-K08942755","canonical_smiles":"C/C=C/c1cnc2O[C@H](CN(C)S(=O)(=O)c3cn(C)cn3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"KGPKEHLIXQTDQP-KUGNCMFCSA-N","NameAliasMer":"BRD-K08942755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08963966","pert_iname":"BRD-K08963966","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"UYIXVJNNAXNMSD-LZJCXSABSA-N","NameAliasMer":"BRD-K08963966","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08970510","pert_iname":"BRD-K08970510","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)CC(F)(F)F)OCc2ccccc2-c3c(C1=O)n(C)c4ccccc34","inchi_key":"BZAPUCLBFKATKI-GLDPYIMESA-N","NameAliasMer":"BRD-K08970510","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08971733","pert_iname":"BRD-K08971733","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3OC)ccc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"VZMYSNMKMPUTCO-JKSBSHDWSA-N","NameAliasMer":"BRD-K08971733","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08972808","pert_iname":"BRD-K08972808","canonical_smiles":"COc1cccc(c1)-c1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)[C@H](CO)O2)nn1","inchi_key":"LQIYJTVMCFCXBS-FJIJXJHWSA-N","NameAliasMer":"BRD-K08972808","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08982647","pert_iname":"BRD-K08982647","canonical_smiles":"COc1cccc(c1)C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)Cc1cccnc1","inchi_key":"CJSRFBOGAUFXII-ZEZDXWPOSA-N","is_touchstone":0,"pubchem_cid":"60189430","NameAliasMer":"BRD-K08982647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08993600","pert_iname":"BRD-K08993600","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"QUGGTUJVTWBVOW-JKSBSHDWSA-N","NameAliasMer":"BRD-K08993600","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09057839","pert_iname":"BRD-K09057839","canonical_smiles":"CC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)Cc1ccccc1","inchi_key":"WRQVGPWQOMBXQV-TZIWHRDSSA-N","NameAliasMer":"BRD-K09057839","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09059649","pert_iname":"BRD-K09059649","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)c5cccnc5)cc34)[C@H](CO)O2","inchi_key":"FJJBSMMGLKBUIQ-ISSPKVJFSA-N","is_touchstone":0,"pubchem_cid":"54646656","NameAliasMer":"BRD-K09059649","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09068728","pert_iname":"BRD-K09068728","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]2COc2ccc(NC(=O)c3ccccc3Cl)cc2C1=O","inchi_key":"KEGRQPVLAXHQPZ-DLVCFXQMSA-N","is_touchstone":0,"pubchem_cid":"54654453","NameAliasMer":"BRD-K09068728","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09069264","pert_iname":"BRD-K09069264","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"ZTOSEQHRKGCZOZ-JBYIUTFZSA-N","is_touchstone":0,"pubchem_cid":"44505904","NameAliasMer":"BRD-K09069264","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09110452","pert_iname":"BRD-K09110452","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc3ncc(cc3C1=O)c4ccncc4","inchi_key":"LGBLGTHPXJHZTR-PWHSHALESA-N","is_touchstone":0,"pubchem_cid":"54624763","NameAliasMer":"BRD-K09110452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09124072","pert_iname":"BRD-K09124072","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCCN3CCCC3)O[C@@H]2COc2ccc(NC(=O)c3cccc(c3)C#N)cc2C1=O","inchi_key":"BJZSGQQIPOLCTA-NRRYGQPISA-N","NameAliasMer":"BRD-K09124072","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09130601","pert_iname":"BRD-K09130601","canonical_smiles":"COCC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCc1ccc(Cl)cc1","inchi_key":"XHJSWNOOJCOHJI-BZUAXINKSA-N","NameAliasMer":"BRD-K09130601","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09167509","pert_iname":"BRD-K09167509","canonical_smiles":"CCCC#Cc1cnc2O[C@@H](CN(C)S(=O)(=O)c3cccc(OC)c3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"LMGISOPGJGQDCH-FHAGJXEFSA-N","NameAliasMer":"BRD-K09167509","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09170549","pert_iname":"BRD-K09170549","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)N(C)C)O[C@@H]4CO)c3c2","inchi_key":"GJVLYDQXVFQAHZ-PZMSFCMUSA-N","NameAliasMer":"BRD-K09170549","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09191212","pert_iname":"BRD-K09191212","canonical_smiles":"Cc1cc(C)c2nc3sc(=C/c4ccc(o4)-c4ccccc4C(O)=O)c(=O)n3c2c1","inchi_key":"JFRYLPFKWKOMBZ-ODLFYWEKSA-N","is_touchstone":0,"pubchem_cid":"1208412","chembl_id":"CHEMBL2005181","molregno":1326472,"PubChem_ID":1208412,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K09191212","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09206831","pert_iname":"BRD-K09206831","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc3cc(ccc3S1(=O)=O)c4cccc(C#N)c4","inchi_key":"KZMWOMHQUKXWRI-RYTUXRKISA-N","NameAliasMer":"BRD-K09206831","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09244864","pert_iname":"BRD-K09244864","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4cc(ccc4S1(=O)=O)c5cncnc5","inchi_key":"JYEISQCWLZSNSR-ULPIOCOXSA-N","NameAliasMer":"BRD-K09244864","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09253654","pert_iname":"BRD-K09253654","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)OCc3cn(CCCC1=O)nn3","inchi_key":"AIVZVDBTBOXKNA-JQVVWYNYSA-N","NameAliasMer":"BRD-K09253654","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09260588","pert_iname":"BRD-K09260588","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(CCc3ccccc3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","inchi_key":"IOFIBAZLXDARLU-IPVFLDMMSA-N","NameAliasMer":"BRD-K09260588","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09276254","pert_iname":"BRD-K09276254","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@H]2OCc3ccccc3-c4c(C(=O)N(C[C@@H]2C)[C@H](C)CO)n(C)c5ccccc45","inchi_key":"ZFRPCBGONKGXGW-DDFCPOBKSA-N","NameAliasMer":"BRD-K09276254","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09290524","pert_iname":"BRD-K09290524","canonical_smiles":"CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2S(=O)(=O)c1cccc(C)c1","inchi_key":"DIVLOMPALFPCBT-SMMRIJLZSA-N","NameAliasMer":"BRD-K09290524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09292709","pert_iname":"BRD-K09292709","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1","inchi_key":"QYSMODXJNCJWNA-LVTPPWGZSA-N","NameAliasMer":"BRD-K09292709","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09295900","pert_iname":"BRD-K09295900","canonical_smiles":"C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]2CC[C@]1(O)C(=O)COC(=O)CCC(=O)O","inchi_key":"APGDTXUMTIZLCJ-VDINROJTSA-N","is_touchstone":0,"pubchem_cid":"23680518","chembl_id":"CHEMBL1412530","molregno":836414,"PubChem_ID":23680518,"pref_name":"PREDNISOLONE SODIUM SUCCINATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"pred-","usan_stem_definition":"prednisone and prednisolone derivatives","indication_class":"Glucocorticoid","withdrawn_flag":0,"NameAliasMer":"BRD-K09295900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09299610","pert_iname":"BRD-K09299610","canonical_smiles":"COc1ccc2cc(ccc2c1)-c1cn(nn1)C(=O)N(c1ccccc1)c1ccccc1","inchi_key":"SZYVRHJMVOAKKD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"50904525","NameAliasMer":"BRD-K09299610","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09301754","pert_iname":"BRD-K09301754","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)C[C@@H]4[C@H]1Oc5ccc(NS(=O)(=O)c6ccc(F)cc6)cc45","inchi_key":"RHYJRBPAXZYDBS-FLMHHTSDSA-N","NameAliasMer":"BRD-K09301754","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09303054","pert_iname":"BRD-K09303054","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C","inchi_key":"FDHKBRYHKGCIFQ-BSRJHKFKSA-N","NameAliasMer":"BRD-K09303054","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09324015","pert_iname":"BRD-K09324015","canonical_smiles":"CC(C)NC(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"ZXHLHOGBZBVYND-SIVZBVRDSA-N","NameAliasMer":"BRD-K09324015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09324395","pert_iname":"BRD-K09324395","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCc4cnnn4CCCC1=O","inchi_key":"BDQCUWSGKZTQJJ-DFIYOIEZSA-N","NameAliasMer":"BRD-K09324395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09325707","pert_iname":"BRD-K09325707","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)S(=O)(=O)c1ccccc1","inchi_key":"VZUXFTGZMHEPAS-AOHZBQACSA-N","NameAliasMer":"BRD-K09325707","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09327126","pert_iname":"BRD-K09327126","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)N(C)C)cc1","inchi_key":"WPUIFJYVSOAUNQ-XFAGBWLFSA-N","NameAliasMer":"BRD-K09327126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09329774","pert_iname":"BRD-K09329774","canonical_smiles":"OC[C@@H]1[C@H]([C@H](C#N)N1C(=O)c1cccnc1)c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"NFTCJLSEEOPUCW-VXNXHJTFSA-N","is_touchstone":0,"pubchem_cid":"54649934","chembl_id":"CHEMBL2355193","molregno":1532382,"PubChem_ID":54649934,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K09329774","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09333299","pert_iname":"BRD-K09333299","canonical_smiles":"COc1cc(CN2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(cc2)-c2cncnc2)cc(OC)c1","inchi_key":"OXQDGXHZPCPXBO-UBRQYEGLSA-N","NameAliasMer":"BRD-K09333299","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09335206","pert_iname":"BRD-K09335206","canonical_smiles":"CCCNC(=O)N1C[C@]2(CCN(CC2)S(=O)(=O)CC)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO","inchi_key":"RSITXVLTPUXVES-IBGZPJMESA-N","NameAliasMer":"BRD-K09335206","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09366813","pert_iname":"BRD-K09366813","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccc1F","inchi_key":"IESMZGXEKVWDTA-CEYNDMKZSA-N","NameAliasMer":"BRD-K09366813","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09388341","pert_iname":"BRD-K09388341","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)NCc3ccc(Cl)cc3)CC[C@H]2N(Cc2cc(F)ccc2F)C1","inchi_key":"VYCGBAYEGCCJIH-SCDRESIJSA-N","NameAliasMer":"BRD-K09388341","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09388706","pert_iname":"BRD-K09388706","canonical_smiles":"Cc1ccc(CN2C[C@@H]3[C@H]([C@H](CO)N3C(=O)C2)c2ccc(cc2)-c2ccccc2F)cc1","inchi_key":"MTLIKKOEYLZGAR-CMTIAEDTSA-N","NameAliasMer":"BRD-K09388706","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09404347","pert_iname":"BRD-K09404347","canonical_smiles":"CNC[C@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"IJNNGEYJEFGHTL-JJRVBVJISA-N","NameAliasMer":"BRD-K09404347","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09555199","pert_iname":"BRD-K09555199","canonical_smiles":"CO[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"NYUANTAUILYKHE-XGHQBKJUSA-N","NameAliasMer":"BRD-K09555199","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09615275","pert_iname":"BRD-K09615275","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2F)OCc3cn(CCCC1=O)nn3","inchi_key":"UGDLKAPALXLDHQ-WWMYMODYSA-N","NameAliasMer":"BRD-K09615275","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09623383","pert_iname":"BRD-K09623383","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)C2CCC2)CC[C@H]1NC(=O)CN1CCOCC1","inchi_key":"CARWJPWJJJMDHW-GVDBMIGSSA-N","NameAliasMer":"BRD-K09623383","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09632545","pert_iname":"BRD-K09632545","canonical_smiles":"COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)c3cnccn3)[C@H](CO)O2)nn1","inchi_key":"WCJFLIIYNCSVNP-WJPUGNRLSA-N","NameAliasMer":"BRD-K09632545","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09641113","pert_iname":"BRD-K09641113","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4ccc(NC(=O)CCN5CCOCC5)cc4C1=O","inchi_key":"BPRBOEBHCISTIC-IYKVEEHISA-N","NameAliasMer":"BRD-K09641113","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09651570","pert_iname":"BRD-K09651570","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(C1)S(C)(=O)=O)C(=O)c1ccccn1","inchi_key":"RAQOAUPORXYHHF-GOSISDBHSA-N","NameAliasMer":"BRD-K09651570","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09703570","pert_iname":"BRD-K09703570","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc3ccc(NC(=O)Cc4cn(C)c5ccccc45)cc3CC1=O","inchi_key":"FGYBIZORLGBRKO-PHLCOOFXSA-N","is_touchstone":0,"pubchem_cid":"44498525","chembl_id":"CHEMBL2138407","molregno":1410358,"PubChem_ID":44498525,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K09703570","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09708845","pert_iname":"BRD-K09708845","canonical_smiles":"CCCNC(=O)N1C[C@@]2(C1)CN([C@H](CO)c1c2c2ccc(OC)cc2n1C)S(C)(=O)=O","inchi_key":"JKJZPVKAGMGLTQ-QGZVFWFLSA-N","NameAliasMer":"BRD-K09708845","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09722997","pert_iname":"BRD-K09722997","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@@H]2COc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2C1=O","inchi_key":"UWMJOJNRDSZDAZ-HIVSAEHPSA-N","NameAliasMer":"BRD-K09722997","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09725203","pert_iname":"BRD-K09725203","canonical_smiles":"CO[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"NYUANTAUILYKHE-CSODHUTKSA-N","NameAliasMer":"BRD-K09725203","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09729851","pert_iname":"BRD-K09729851","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"KBNILDCQMNAARZ-UYXZNNOOSA-N","NameAliasMer":"BRD-K09729851","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09757845","pert_iname":"BRD-K09757845","canonical_smiles":"COc1ccccc1CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N(C[C@@H]2C)[C@H](C)CO","inchi_key":"QHTRHHVBBSPOHC-YCRNBWNJSA-N","NameAliasMer":"BRD-K09757845","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09761560","pert_iname":"BRD-K09761560","canonical_smiles":"CO[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"CZAUCXDPQANXEN-JBYIUTFZSA-N","NameAliasMer":"BRD-K09761560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09779552","pert_iname":"BRD-K09779552","canonical_smiles":"COc1ccccc1c2ccc3c(O[C@@H](CN(C)C(=O)c4cccnc4)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c2","inchi_key":"ZKVMCHGVVVSISB-GOHWNWGWSA-N","NameAliasMer":"BRD-K09779552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09780243","pert_iname":"BRD-K09780243","canonical_smiles":"CN1[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCc1cc(F)cc(F)c1","inchi_key":"MBUIMBFODARIMW-IQFVJIFQSA-N","NameAliasMer":"BRD-K09780243","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09787095","pert_iname":"BRD-K09787095","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccn2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)Cc5ccncc5)cc34","inchi_key":"NURZYHIHZDJTSB-YDGNWZKSSA-N","NameAliasMer":"BRD-K09787095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09796735","pert_iname":"BRD-K09796735","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@H]2C)[C@@H](C)CO","inchi_key":"IDILRECQKBLRIF-RZIGYZOXSA-N","NameAliasMer":"BRD-K09796735","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09804899","pert_iname":"BRD-K09804899","canonical_smiles":"CC(C)NC(=O)N[C@H]1CC[C@H](CCN)O[C@@H]1CO","inchi_key":"RKCCKXKETMZMSY-OUAUKWLOSA-N","NameAliasMer":"BRD-K09804899","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09817289","pert_iname":"BRD-K09817289","canonical_smiles":"CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC1CCCCC1","inchi_key":"ZLPHSXDBJGBVPE-FEHORTKBSA-N","NameAliasMer":"BRD-K09817289","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09821933","pert_iname":"BRD-K09821933","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Cn4cnnn4)cc3C1=O","inchi_key":"COIGCJCCSTWSLX-QZTZHPFYSA-N","NameAliasMer":"BRD-K09821933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09824708","pert_iname":"BRD-K09824708","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)Cc3ccccc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"IEZOTXDZAGKSTL-ZGQJUUMOSA-N","is_touchstone":0,"pubchem_cid":"44492090","NameAliasMer":"BRD-K09824708","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09845511","pert_iname":"BRD-K09845511","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@@H]1NC(=O)c1ccccn1","inchi_key":"VBSGUKREVIUPDG-IEZWGBDMSA-N","NameAliasMer":"BRD-K09845511","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09845534","pert_iname":"BRD-K09845534","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC(F)(F)F)C[C@H]2[C@@H]1Oc3ccc(NC(=O)c4ccc5OCOc5c4)cc23","inchi_key":"IXBLMXNUAYKSQM-ZTVUFDKISA-N","NameAliasMer":"BRD-K09845534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09852122","pert_iname":"BRD-K09852122","canonical_smiles":"CN(C)C(=O)C[C@H]1O[C@H](CO)[C@@H](NC(=O)c2ccc(F)cc2)C=C1","inchi_key":"AKLLRXAVVXEIMF-SOUVJXGZSA-N","NameAliasMer":"BRD-K09852122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09861842","pert_iname":"BRD-K09861842","canonical_smiles":"COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1","inchi_key":"CUJGJHGFROPBKV-FJIJXJHWSA-N","NameAliasMer":"BRD-K09861842","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09864793","pert_iname":"BRD-K09864793","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)O)O[C@@H]4CO)c3c2)cc1","inchi_key":"WGYNXZDTDZWEBG-WELBPKCISA-N","NameAliasMer":"BRD-K09864793","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09876067","pert_iname":"BRD-K09876067","canonical_smiles":"CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(OC)cc4)c3=O)[C@H]1N2CC1CC1","inchi_key":"ZKVVKUIGPSFRPG-KZKAQZJJSA-N","NameAliasMer":"BRD-K09876067","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09879686","pert_iname":"BRD-K09879686","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)CC4CC4)cc23)[C@H](CO)O1","inchi_key":"PPHZKQYZEIZDOF-NHAHXKBOSA-N","NameAliasMer":"BRD-K09879686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09880340","pert_iname":"BRD-K09880340","canonical_smiles":"CN1[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NC1CCC1","inchi_key":"JCKMTOKPWGTWPB-MJUUVYJYSA-N","NameAliasMer":"BRD-K09880340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09887211","pert_iname":"BRD-K09887211","canonical_smiles":"C1CCC(CC1)(N1CCOCC1)c1cccs1","inchi_key":"QBLUKXGKYQEPBB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"210739","NameAliasMer":"BRD-K09887211","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09902564","pert_iname":"BRD-K09902564","canonical_smiles":"C1Cc2c(CN1)scc2-c1nc2ccccc2s1","inchi_key":"RQZMMGGDXZSKFJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338850","NameAliasMer":"BRD-K09902564","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09922072","pert_iname":"BRD-K09922072","canonical_smiles":"CCc1cccc(CC)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl","inchi_key":"XECIGFKOOKPZGH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44607580","chembl_id":"CHEMBL1316334","molregno":740218,"PubChem_ID":44607580,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K09922072","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09922076","pert_iname":"BRD-K09922076","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cc(OC)cc(OC)c1)C[C@]31CN(C1)S(=O)(=O)c1cccc(F)c1","inchi_key":"PJTCBMBXODRCAF-HHHXNRCGSA-N","NameAliasMer":"BRD-K09922076","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09926293","pert_iname":"BRD-K09926293","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(O)cc2)OCc3cn(CCCC1=O)nn3","inchi_key":"YNSZNIPNNMZZOV-NJNPRVFISA-N","NameAliasMer":"BRD-K09926293","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09927308","pert_iname":"BRD-K09927308","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]([C@@H]1C(=O)NC1CCCC1)N2C(=O)c1ccccc1","inchi_key":"MOGZBFKOCSCLHD-ADXHGGABSA-N","NameAliasMer":"BRD-K09927308","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09929530","pert_iname":"BRD-K09929530","canonical_smiles":"CC(C)NC(=O)NCC[C@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1","inchi_key":"JVYCUASVIANWPE-KURKYZTESA-N","NameAliasMer":"BRD-K09929530","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09929560","pert_iname":"BRD-K09929560","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VHVNEVJWYRMESY-IZVMNLJQSA-N","NameAliasMer":"BRD-K09929560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09935385","pert_iname":"BRD-K09935385","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cccnc2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"UAPJRYKULVRBJS-YTAKYCMFSA-N","NameAliasMer":"BRD-K09935385","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09936924","pert_iname":"BRD-K09936924","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)CC[C@H]2N(C1)C(=O)c1cnccn1","inchi_key":"AVCDQRNGDYLZTC-UKAVVXHISA-N","NameAliasMer":"BRD-K09936924","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09943620","pert_iname":"BRD-K09943620","canonical_smiles":"CC(=O)N1CC[C@H]2[C@@H]1c1cc(ccc1N[C@H]2CO)-c1ccc(F)cc1","inchi_key":"FUZLZJOZWQSGAD-LSTHTHJFSA-N","NameAliasMer":"BRD-K09943620","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09945302","pert_iname":"BRD-K09945302","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)C6CCOCC6)cc45","inchi_key":"MOISLORHFJLABX-GCMLAXDWSA-N","NameAliasMer":"BRD-K09945302","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09957764","pert_iname":"BRD-K09957764","canonical_smiles":"OC[C@H]1[C@H]([C@@H](CNC(=O)NC2CCCC2)N1C(=O)C1CC1)c1ccccc1","inchi_key":"MIGUDSVICNUUNS-QYZOEREBSA-N","is_touchstone":0,"pubchem_cid":"54651479","NameAliasMer":"BRD-K09957764","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09964242","pert_iname":"BRD-K09964242","canonical_smiles":"CCCN(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO)c3ccc(C#N)cc3","inchi_key":"MGOWLZBQMGKWLP-JXQFQVJHSA-N","is_touchstone":0,"pubchem_cid":"54619906","NameAliasMer":"BRD-K09964242","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09964916","pert_iname":"BRD-K09964916","canonical_smiles":"Cc1ccc(cc1)-c1ccc(cc1)[C@H]1[C@H]2CN(Cc3ccccc3F)C[C@@H]1N2","inchi_key":"SQEFUJPOPMDWMY-LNWKWYTESA-N","NameAliasMer":"BRD-K09964916","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09973807","pert_iname":"BRD-K09973807","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc3c(cccc3C1=O)N(C)C","inchi_key":"LUEDFXFVYWVEMN-HMFYCAOWSA-N","NameAliasMer":"BRD-K09973807","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09977233","pert_iname":"BRD-K09977233","canonical_smiles":"Cc1cc(O)c(O)c(c1)C(=O)C(=O)c2c(O)cc(O)cc2O","inchi_key":"GZBVLNACINICEX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24123440","NameAliasMer":"BRD-K09977233","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09977695","pert_iname":"BRD-K09977695","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N(Cc2cncnc2)C11CN(C1)C(=O)CC1CC1","inchi_key":"CEWJYQYGXCECNS-FRKXHHAISA-N","NameAliasMer":"BRD-K09977695","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09989112","pert_iname":"BRD-K09989112","canonical_smiles":"CN(C)CC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(CC3CC3)C[C@H]12","inchi_key":"UFBMXAGIJLNIBJ-TZRRMPRUSA-N","is_touchstone":0,"pubchem_cid":"54669306","NameAliasMer":"BRD-K09989112","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09996575","pert_iname":"BRD-K09996575","canonical_smiles":"CNC[C@@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)c3ccc(C)cc3","inchi_key":"JKHLNYMUPUVSIB-FTRWYGJKSA-N","is_touchstone":0,"pubchem_cid":"54625380","NameAliasMer":"BRD-K09996575","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09997269","pert_iname":"BRD-K09997269","canonical_smiles":"[O-][N+](=O)c1ccc(/C=N/NC(=O)c2ccccn2)s1","inchi_key":"ZTWGHFOIOBUKEQ-NTUHNPAUSA-N","is_touchstone":0,"pubchem_cid":"5334616","NameAliasMer":"BRD-K09997269","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10006632","pert_iname":"BRD-K10006632","canonical_smiles":"COCC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1ccncc1","inchi_key":"DUFLBGPFMCCCEO-URVUXULASA-N","NameAliasMer":"BRD-K10006632","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10008415","pert_iname":"BRD-K10008415","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"YZTWEKNKNNRJIX-YSRRZRNESA-N","is_touchstone":0,"pubchem_cid":"54614983","NameAliasMer":"BRD-K10008415","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10010115","pert_iname":"BRD-K10010115","canonical_smiles":"Cn1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c3ccccc13","inchi_key":"HRFSGUYFPRSXOX-PCLIKHOPSA-N","is_touchstone":0,"pubchem_cid":"44506989","NameAliasMer":"BRD-K10010115","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10013730","pert_iname":"BRD-K10013730","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)c3ccccc3F)c3ccccc23)N1C(=O)C1CCCC1","inchi_key":"CAEYGZMFCDCAEW-BHDDXSALSA-N","NameAliasMer":"BRD-K10013730","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10014225","pert_iname":"BRD-K10014225","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1","inchi_key":"ZAZOOTZCNDNOOW-WDSOQIARSA-N","NameAliasMer":"BRD-K10014225","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10017294","pert_iname":"BRD-K10017294","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc3ncc(C#CCN(C)C)cc3C1=O","inchi_key":"ONQMEPPIAFCLFG-DFIYOIEZSA-N","is_touchstone":0,"pubchem_cid":"44505702","NameAliasMer":"BRD-K10017294","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10046096","pert_iname":"BRD-K10046096","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3cccnc3c2)OCc4cnnn4CCCC1=O","inchi_key":"OLIWWUKSUJJEPA-DFIYOIEZSA-N","NameAliasMer":"BRD-K10046096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10054282","pert_iname":"BRD-K10054282","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)Nc1c(C)noc1C","inchi_key":"DJGRJRLVSKCCNZ-XWXLMPLOSA-N","NameAliasMer":"BRD-K10054282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10055064","pert_iname":"BRD-K10055064","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2","inchi_key":"HLSMAPUQSFTYPM-TWKWOARYSA-N","NameAliasMer":"BRD-K10055064","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10055851","pert_iname":"BRD-K10055851","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3c(NS(=O)(=O)C)cccc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"IAKBBZLEORGFOS-IXFSTUDKSA-N","NameAliasMer":"BRD-K10055851","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10057859","pert_iname":"BRD-K10057859","canonical_smiles":"CS(=O)(=O)c1ccc(cc1[N+]([O-])=O)C(=O)OCC(=O)N1CCOCC1","inchi_key":"YYDWZZCRNMLZSH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44623872","chembl_id":"CHEMBL1395980","molregno":819864,"PubChem_ID":44623872,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K10057859","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10062203","pert_iname":"BRD-K10062203","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NS(=O)(=O)C)cc3CC1=O","inchi_key":"VHEBRLFBVVIGEB-HOZJOUCCSA-N","NameAliasMer":"BRD-K10062203","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10064333","pert_iname":"BRD-K10064333","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@H]1[C@@H]2CNC[C@H]1N2Cc1ccc2OCOc2c1","inchi_key":"FORPUHREVNKSEE-MWZSMPGESA-N","NameAliasMer":"BRD-K10064333","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10081616","pert_iname":"BRD-K10081616","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)c1ccccc1F","inchi_key":"QUELGMPZNWRZSJ-BXOOBUKZSA-N","NameAliasMer":"BRD-K10081616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10082717","pert_iname":"BRD-K10082717","canonical_smiles":"CN(C)CC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)Nc1ccccc1F","inchi_key":"UHSGINZYOHEQBA-KKUQBAQOSA-N","NameAliasMer":"BRD-K10082717","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10087454","pert_iname":"BRD-K10087454","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)N(C)C","inchi_key":"KNZOATPLJIEOET-BILGYAHESA-N","is_touchstone":0,"pubchem_cid":"44490957","NameAliasMer":"BRD-K10087454","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10108893","pert_iname":"BRD-K10108893","canonical_smiles":"COCC#Cc1ccc2c(O[C@@H](CN(C)Cc3ccccn3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"XQGYHBQFJUCHTM-NMMYMHLASA-N","NameAliasMer":"BRD-K10108893","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10114046","pert_iname":"BRD-K10114046","canonical_smiles":"OC1(Cc2ccccc2)CCN(CC1)c1ncnc2sccc12","inchi_key":"SOKCYWHWFCNYGV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44224143","NameAliasMer":"BRD-K10114046","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K10225826","pert_iname":"BRD-K10225826","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)C5CCOCC5)cc34)[C@@H](CO)O2","inchi_key":"FSAONXZLMNAVLZ-JBGAWVPVSA-N","NameAliasMer":"BRD-K10225826","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10232830","pert_iname":"BRD-K10232830","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N(C[C@H]2C)[C@@H](C)CO","inchi_key":"QVFRXOMYJDWMPT-FGSXEWAUSA-N","NameAliasMer":"BRD-K10232830","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10232869","pert_iname":"BRD-K10232869","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"KULYSGMCKHFPFK-ZRGWGRIASA-N","NameAliasMer":"BRD-K10232869","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10268154","pert_iname":"BRD-K10268154","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(CCCCN12)C(=O)CN1CCOCC1)c1ccc(Br)cc1","inchi_key":"KXKKPFBBPZKNMX-DYXWJJEUSA-N","NameAliasMer":"BRD-K10268154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10270435","pert_iname":"BRD-K10270435","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@@H]1NC(=O)c1cnccn1","inchi_key":"JKKDNXFJBMMQFP-ZIFCJYIRSA-N","NameAliasMer":"BRD-K10270435","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10275859","pert_iname":"BRD-K10275859","canonical_smiles":"CO[C@H](CN(C)Cc1ccc2OCOc2c1)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"DMFJOGMIMQDBLX-QZTZHPFYSA-N","NameAliasMer":"BRD-K10275859","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10279202","pert_iname":"BRD-K10279202","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1ccncc1","inchi_key":"LURUAEVVSCDZBN-GIFXNVAJSA-N","NameAliasMer":"BRD-K10279202","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K10287595","pert_iname":"BRD-K10287595","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc3ncc(cc3C1=O)c4ccccc4F","inchi_key":"YCBIAWRDDHRJGU-SAHWJRBASA-N","NameAliasMer":"BRD-K10287595","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10287818","pert_iname":"BRD-K10287818","canonical_smiles":"COC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(N)cc23)[C@H](CO)O1","inchi_key":"HQNYHUFQGPMYGV-PWXJCGIASA-N","NameAliasMer":"BRD-K10287818","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K10302728","pert_iname":"BRD-K10302728","canonical_smiles":"COc1ccc(NC(=O)N2C[C@H]3[C@@H]([C@@H](CO)N3C(=O)C2)c2ccc(Br)cc2)cc1","inchi_key":"MDIYKUMEFYKWKI-NSHGMRRFSA-N","NameAliasMer":"BRD-K10302728","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10323659","pert_iname":"BRD-K10323659","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"YYAGCQUXHYGTOT-RPQPUBLWSA-N","NameAliasMer":"BRD-K10323659","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K10355322","pert_iname":"BRD-K10355322","canonical_smiles":"CC(=NOC(=O)c1ccc(F)cc1)c2nccs2","inchi_key":"PMORCTNLMCISSW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5823053","chembl_id":"CHEMBL1092376","molregno":620061,"PubChem_ID":5823053,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K10355322","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10361096","pert_iname":"BRD-K10361096","canonical_smiles":"CC(=O)Nc1ccc(CNc2ncnc3ccc(cc23)c4c(C)noc4C)cc1","inchi_key":"QOYPYUGVGNSKAK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"17757086","chembl_id":"CHEMBL1555364","molregno":979248,"PubChem_ID":17757086,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K10361096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10362791","pert_iname":"BRD-K10362791","canonical_smiles":"CN1[C@@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)-c1cccc(F)c1)C(=O)C1CCOCC1","inchi_key":"CQFOTEJANFUFPP-OYDLWJJNSA-N","NameAliasMer":"BRD-K10362791","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10372036","pert_iname":"BRD-K10372036","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1ccccc1F","inchi_key":"ZPUUYYXRCIZCGY-UBRQYEGLSA-N","NameAliasMer":"BRD-K10372036","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10385416","pert_iname":"BRD-K10385416","canonical_smiles":"C[C@H](O)C#Cc1cnc2O[C@@H](CN(C)CC3CCOCC3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"AEYCXANGZGGWKX-XQQXVUDOSA-N","NameAliasMer":"BRD-K10385416","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10388622","pert_iname":"BRD-K10388622","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1","inchi_key":"IOGMTQBPALZMTJ-XKCSPQBFSA-N","NameAliasMer":"BRD-K10388622","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10405667","pert_iname":"BRD-K10405667","canonical_smiles":"CCC(=O)N1CCc2cc(ccc12)c3csc(NC(=O)c4ccco4)n3","inchi_key":"BPPUUWBBFKGZJS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24761960","chembl_id":"CHEMBL1360923","molregno":784807,"PubChem_ID":24761960,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K10405667","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10417524","pert_iname":"BRD-K10417524","canonical_smiles":"CCCNC(=O)N1C[C@@]2(C1)CN([C@@H](CO)c1[nH]c3cc(OC)ccc3c21)C(=O)CN1CCOCC1","inchi_key":"JPGPUDPYOLBVEE-FQEVSTJZSA-N","NameAliasMer":"BRD-K10417524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10421834","pert_iname":"BRD-K10421834","canonical_smiles":"O=C1N[C@@H](COCc2cn(CC[C@H]1Cc1ccccc1)nn2)c1ccccc1","inchi_key":"QTYAKTFIIZKPHO-FPOVZHCZSA-N","is_touchstone":0,"pubchem_cid":"54649815","NameAliasMer":"BRD-K10421834","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10422753","pert_iname":"BRD-K10422753","canonical_smiles":"C[C@H](O)C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)c1ccc2OCOc2c1","inchi_key":"UELXIDKHDZHDNE-NPZLAWLJSA-N","NameAliasMer":"BRD-K10422753","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10429990","pert_iname":"BRD-K10429990","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)Cc1cccnc1","inchi_key":"XXZJPGUPXRETOH-CZBREUMFSA-N","NameAliasMer":"BRD-K10429990","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10432434","pert_iname":"BRD-K10432434","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc3cc(ccc3S1(=O)=O)c4ccccc4F","inchi_key":"JEPVQKOMBMDDOB-XMERXJNXSA-N","NameAliasMer":"BRD-K10432434","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10449938","pert_iname":"BRD-K10449938","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1","inchi_key":"JTCZGLOUSBJUER-YVHKJVDXSA-N","NameAliasMer":"BRD-K10449938","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10471793","pert_iname":"BRD-K10471793","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@H](CO)N[C@H]1CN(C(C)C)C(=O)C1CCC1","inchi_key":"HPOHRDWPCZRFFC-YAFXYNAESA-N","NameAliasMer":"BRD-K10471793","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10482608","pert_iname":"BRD-K10482608","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"JZEVKSWSVNZKOH-DUXAABNJSA-N","NameAliasMer":"BRD-K10482608","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10483446","pert_iname":"BRD-K10483446","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)CN1CCOCC1)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"RQPOLBJBOCWUQJ-FBLLAGFSSA-N","NameAliasMer":"BRD-K10483446","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10484463","pert_iname":"BRD-K10484463","canonical_smiles":"Cn1c(=NC(=O)CCl)sc2ccccc12","inchi_key":"OSJWKPHEUAQQKR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3685735","NameAliasMer":"BRD-K10484463","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10486333","pert_iname":"BRD-K10486333","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCc3cn(CCCC1=O)nn3","inchi_key":"BDEMCWTZQNVVEU-LQWHRVPQSA-N","NameAliasMer":"BRD-K10486333","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10491285","pert_iname":"BRD-K10491285","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCc2ccccc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5cccnc5)cc34","inchi_key":"ZFEMWODPVTXMHX-WFHOOFKDSA-N","NameAliasMer":"BRD-K10491285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10493820","pert_iname":"BRD-K10493820","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccnc2)Oc3cc(ccc3S1(=O)=O)c4ccccc4F","inchi_key":"JEPVQKOMBMDDOB-CUVVAGTFSA-N","NameAliasMer":"BRD-K10493820","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10501200","pert_iname":"BRD-K10501200","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cc(F)ccc2F)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"UVPONYOZSFJNDG-HUZKPYMCSA-N","NameAliasMer":"BRD-K10501200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10526563","pert_iname":"BRD-K10526563","canonical_smiles":"CN1[C@@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)C1=CCCCC1)C(=O)Nc1cc(F)ccc1F","inchi_key":"PCTMECUMRLYFMY-LQGLAIQGSA-N","NameAliasMer":"BRD-K10526563","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10542638","pert_iname":"BRD-K10542638","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)C1CC1)c1ccc(cc1)C1=CCCCC1","inchi_key":"QEUOCIWDWFWTQF-TUNNFDKTSA-N","is_touchstone":0,"pubchem_cid":"60188674","NameAliasMer":"BRD-K10542638","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10554164","pert_iname":"BRD-K10554164","canonical_smiles":"OC(=O)CCN1C(=O)c2cccc3c(ccc(C1=O)c23)[N+](=O)[O-]","inchi_key":"QKIPXSPXLPYYIO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2844045","NameAliasMer":"BRD-K10554164","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10558099","pert_iname":"BRD-K10558099","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"DYSXQKGXYVAXRN-JKSBSHDWSA-N","NameAliasMer":"BRD-K10558099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10562742","pert_iname":"BRD-K10562742","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@H]1NC(=O)C1CCOCC1","inchi_key":"BBKVVMQWFBDXMC-GUDVDZBRSA-N","NameAliasMer":"BRD-K10562742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10578850","pert_iname":"BRD-K10578850","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@@H]1NC(=O)C1CCOCC1","inchi_key":"BBKVVMQWFBDXMC-FHWLQOOXSA-N","NameAliasMer":"BRD-K10578850","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10578928","pert_iname":"BRD-K10578928","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(c2)-c2ccncc2)O1","inchi_key":"IQZRHVPMCXNVFS-VNDOHOEKSA-N","NameAliasMer":"BRD-K10578928","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K10657952","pert_iname":"BRD-K10657952","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)CCN2CCCCC2)CC[C@H]1NS(=O)(=O)c1cccc(Cl)c1","inchi_key":"QYROUQDLUMQXKE-HMXCVIKNSA-N","NameAliasMer":"BRD-K10657952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10662075","pert_iname":"BRD-K10662075","canonical_smiles":"CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1Cc1cc(F)ccc1F","inchi_key":"GNOSXJXTVJBPTF-LBVMUVSTSA-N","NameAliasMer":"BRD-K10662075","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10666842","pert_iname":"BRD-K10666842","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NC4CCCCC4)O[C@H]3CO)c2c1","inchi_key":"KRQAAGOFZVBHDO-PMSBSAKUSA-N","NameAliasMer":"BRD-K10666842","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10680649","pert_iname":"BRD-K10680649","canonical_smiles":"CN(C)c1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@@H]3CO)c2c1","inchi_key":"WXYXTVXIMWIJFY-VARILPKDSA-N","NameAliasMer":"BRD-K10680649","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10682047","pert_iname":"BRD-K10682047","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"QWRJLEHIBFFHOL-PBDKAQRYSA-N","NameAliasMer":"BRD-K10682047","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10689551","pert_iname":"BRD-K10689551","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@@H]2N(Cc2ccccn2)[C@@H]1C(=O)NCCN1CCCCC1","inchi_key":"KUOHVPUFFVLNET-JVODISISSA-N","NameAliasMer":"BRD-K10689551","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10701104","pert_iname":"BRD-K10701104","canonical_smiles":"CN1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)NCCc1ccccc1","inchi_key":"MSLHGMMBDZHUMV-AZOUXBGGSA-N","NameAliasMer":"BRD-K10701104","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10701306","pert_iname":"BRD-K10701306","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(Cc3cc(F)ccc3F)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"ZVOSTPFCAQQCID-RPPIVITFSA-N","NameAliasMer":"BRD-K10701306","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10701803","pert_iname":"BRD-K10701803","canonical_smiles":"CCN1C[C@@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(Br)cc1","inchi_key":"YPNLXOUGQFNUKR-UMVBOHGHSA-N","NameAliasMer":"BRD-K10701803","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10702894","pert_iname":"BRD-K10702894","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CNc3ccccc23)N1C(=O)C1CCCCC1","inchi_key":"DDEWGOFSYXTMLX-ZACQAIPSSA-N","NameAliasMer":"BRD-K10702894","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10709111","pert_iname":"BRD-K10709111","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)C(=O)NC3CCCCC3)[C@H](C)CN([C@H](C)CO)C(=O)Cc2c1","inchi_key":"RCXZWUYRMIXVKB-FHAGJXEFSA-N","NameAliasMer":"BRD-K10709111","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K10721194","pert_iname":"BRD-K10721194","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO","inchi_key":"XDPGLRIFEVLTPI-OZOXKJRCSA-N","NameAliasMer":"BRD-K10721194","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10722141","pert_iname":"BRD-K10722141","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(C)(C)C)OCc3cn(CCCC1=O)nn3","inchi_key":"APMQHRQBDHMONS-YOSAUDMPSA-N","NameAliasMer":"BRD-K10722141","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10731645","pert_iname":"BRD-K10731645","canonical_smiles":"COc1ccc2c3c([C@H](CO)NC[C@]33CCN(Cc4ccccc4Cl)CC3)n(C)c2c1","inchi_key":"YFIUIDDMASQDMF-NRFANRHFSA-N","is_touchstone":0,"pubchem_cid":"60190271","NameAliasMer":"BRD-K10731645","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10734177","pert_iname":"BRD-K10734177","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)CC1CC1","inchi_key":"MFGGAADVNSTJDM-XHNVNVPESA-N","NameAliasMer":"BRD-K10734177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10743257","pert_iname":"BRD-K10743257","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(CC3CCOCC3)C[C@H]12","inchi_key":"HTOXPRASVGCNJV-MPFGFTFXSA-N","NameAliasMer":"BRD-K10743257","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10749532","pert_iname":"BRD-K10749532","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2Cc1cccnc1","inchi_key":"QODREXMGPLMOHL-UBRQYEGLSA-N","NameAliasMer":"BRD-K10749532","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10762274","pert_iname":"BRD-K10762274","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"WQZORWGHLUMPIH-HHJKRLRDSA-N","NameAliasMer":"BRD-K10762274","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10768305","pert_iname":"BRD-K10768305","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccccn4)O[C@@H]3CO)c2c1","inchi_key":"JZVGIVMTJSWJDH-ICSUOEFDSA-N","NameAliasMer":"BRD-K10768305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10771753","pert_iname":"BRD-K10771753","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"PPFWZCPDKUHMOP-ZWCSXCLXSA-N","NameAliasMer":"BRD-K10771753","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10774870","pert_iname":"BRD-K10774870","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C","inchi_key":"DDFXZAACYDZOLE-GLDPYIMESA-N","NameAliasMer":"BRD-K10774870","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10775155","pert_iname":"BRD-K10775155","canonical_smiles":"CCOC(=O)c1cc2CN([C@@H](CCO)c2c(n1)-c1cccc(Br)c1)C(=O)NC(C)C","inchi_key":"RISBSKFIYPXXNI-SFHVURJKSA-N","NameAliasMer":"BRD-K10775155","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10779199","pert_iname":"BRD-K10779199","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3C(=O)N2C)O1","inchi_key":"GFNSWXFTZDIFMO-QLADTWODSA-N","is_touchstone":0,"pubchem_cid":"54654700","NameAliasMer":"BRD-K10779199","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10799838","pert_iname":"BRD-K10799838","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(Cc1ccccc1)CC2=O","inchi_key":"PTKQWCOSPHHWRV-QIRJRXPTSA-N","is_touchstone":0,"pubchem_cid":"60188399","NameAliasMer":"BRD-K10799838","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10804522","pert_iname":"BRD-K10804522","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)Nc1ccc(F)cc1)c1ccc(cc1)C1=CCCC1","inchi_key":"DSZQZOFAUISKMN-AKFKNWHVSA-N","NameAliasMer":"BRD-K10804522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10806285","pert_iname":"BRD-K10806285","canonical_smiles":"Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(nc4ccccc34)c5ccccc5Cl)cc2)c1C","inchi_key":"UROZAHXMNISVLP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2332853","chembl_id":"CHEMBL1402210","molregno":826094,"PubChem_ID":2332853,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K10806285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10806720","pert_iname":"BRD-K10806720","canonical_smiles":"CN(C)CC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)Nc1ccccc1F","inchi_key":"UHSGINZYOHEQBA-UODIDJSMSA-N","NameAliasMer":"BRD-K10806720","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10808435","pert_iname":"BRD-K10808435","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"QBEIQJOXWRLXRW-BXOOBUKZSA-N","NameAliasMer":"BRD-K10808435","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10810699","pert_iname":"BRD-K10810699","canonical_smiles":"COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1","inchi_key":"VIAXYKVUXVILCJ-MOXGXCLJSA-N","NameAliasMer":"BRD-K10810699","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10812716","pert_iname":"BRD-K10812716","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](OC)[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"KBGVHZBKJITMSF-NHYSTBNRSA-N","NameAliasMer":"BRD-K10812716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10813758","pert_iname":"BRD-K10813758","canonical_smiles":"CO[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"SLHJHGLJXJFOQY-DBXWQHBBSA-N","NameAliasMer":"BRD-K10813758","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K10821756","pert_iname":"BRD-K10821756","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@H](CO)O1","inchi_key":"IUZUJTQXZTXMFN-ZWVMGRIOSA-N","NameAliasMer":"BRD-K10821756","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10833576","pert_iname":"BRD-K10833576","canonical_smiles":"CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3cc(OC)cc(OC)c3)CC2)cc1","inchi_key":"NCJICBACMDWGLU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3245746","chembl_id":"CHEMBL1327316","molregno":751200,"PubChem_ID":3245746,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K10833576","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10835142","pert_iname":"BRD-K10835142","canonical_smiles":"CCNC(=O)Nc1ccc2OC[C@H]3O[C@H](CC(=O)N[C@H](C)c4ccccc4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"YBRLGVDHYMUGPQ-LWSJSWBQSA-N","NameAliasMer":"BRD-K10835142","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10837140","pert_iname":"BRD-K10837140","canonical_smiles":"CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2CC1CCOCC1","inchi_key":"GAIIVBPAQZZTRV-LGKPFJOYSA-N","NameAliasMer":"BRD-K10837140","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10837204","pert_iname":"BRD-K10837204","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)c6ccc7OCOc7c6)cc45","inchi_key":"HZYAIKCNCGBDKG-XIIGQTTJSA-N","NameAliasMer":"BRD-K10837204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10838258","pert_iname":"BRD-K10838258","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(C[C@H]1C)C(C)=O","inchi_key":"BBRWISDMGXAAHU-RRQZXNHTSA-N","NameAliasMer":"BRD-K10838258","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10839108","pert_iname":"BRD-K10839108","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)C(=O)c3ccncc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"TYGOPRMPKRHVEQ-CHCBTGSZSA-N","NameAliasMer":"BRD-K10839108","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10844902","pert_iname":"BRD-K10844902","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]2N(C1)C(=O)Nc1cc(Cl)cc(Cl)c1","inchi_key":"IDLNHXHJUITYBI-FUMNGEBKSA-N","NameAliasMer":"BRD-K10844902","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K10846668","pert_iname":"BRD-K10846668","canonical_smiles":"CCC(=O)N1CC[C@@]2(CC1)CN(Cc1ccc(Cl)cc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"MUXBQHBIXQTCCD-QHCPKHFHSA-N","is_touchstone":0,"pubchem_cid":"60187119","chembl_id":"CHEMBL3560252","molregno":1942003,"PubChem_ID":60187119,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K10846668","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10849007","pert_iname":"BRD-K10849007","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)Nc1ccccc1)c1ccc(cc1)C#CC1CCCCC1","inchi_key":"VRBTUMPNFWEVOL-SLQPCKNISA-N","NameAliasMer":"BRD-K10849007","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10855750","pert_iname":"BRD-K10855750","canonical_smiles":"Brc1ccc(cc1)-c1csc(n1)N1CCC(CC1)C#N","inchi_key":"CHICKUIQNQRQIU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46907752","chembl_id":"CHEMBL1719644","molregno":1100375,"PubChem_ID":46907752,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K10855750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10856568","pert_iname":"BRD-K10856568","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)N4CCc5ccccc5C4)O[C@H]3CO)c2c1","inchi_key":"AJOHYGOUUFRWKL-LQZFSELZSA-N","NameAliasMer":"BRD-K10856568","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10864752","pert_iname":"BRD-K10864752","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccccc2OC)C[C@@H]1C","inchi_key":"ZMJDYVBEASXUEV-LZJCXSABSA-N","NameAliasMer":"BRD-K10864752","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10879245","pert_iname":"BRD-K10879245","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"XCDXHIWIDBQVIT-BTHRYZMCSA-N","is_touchstone":0,"pubchem_cid":"54617032","NameAliasMer":"BRD-K10879245","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10893406","pert_iname":"BRD-K10893406","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)[C@H]2CCCN2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"PIMBJQHAALXIRA-YXVKNGOVSA-N","NameAliasMer":"BRD-K10893406","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10894258","pert_iname":"BRD-K10894258","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCOCC2)C[C@@H]3[C@H]1Oc4ccc(NS(=O)(=O)c5ccccc5)cc34","inchi_key":"CJNJMLGGDUQPOS-LGCHTUQSSA-N","NameAliasMer":"BRD-K10894258","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10906552","pert_iname":"BRD-K10906552","canonical_smiles":"Cn1c(SCC(=O)n2c3CCCCc3c4ccccc24)nnc1c5ccco5","inchi_key":"VGGMIZQVTWIWTG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1300352","NameAliasMer":"BRD-K10906552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10923439","pert_iname":"BRD-K10923439","canonical_smiles":"O=C1N[C@@H](Cc2ccccc2)COCc2cn(CC[C@@H]1Cc1ccccc1)nn2","inchi_key":"YTMMXCOCLAUKDR-RTWAWAEBSA-N","NameAliasMer":"BRD-K10923439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10927790","pert_iname":"BRD-K10927790","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)CC[C@@H]1NC(=O)CCN1CCCCC1","inchi_key":"HBACCIGQRKGJSE-ZNZIZOMTSA-N","NameAliasMer":"BRD-K10927790","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10937407","pert_iname":"BRD-K10937407","canonical_smiles":"CCCNC(=O)N1C[C@]2(CCN(Cc3nccs3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO","inchi_key":"XWZFCLMJCTZCMR-HXUWFJFHSA-N","NameAliasMer":"BRD-K10937407","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10938308","pert_iname":"BRD-K10938308","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N1CC[C@H]2[C@@H]1c1cc(ccc1N[C@H]2CO)C#Cc1ccc(F)cc1","inchi_key":"ZFXNPHKQAQZOJC-DURWQBQJSA-N","NameAliasMer":"BRD-K10938308","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10939925","pert_iname":"BRD-K10939925","canonical_smiles":"CCCC(=O)Sc1ccc(cc1)[C@@H]1CN2CCC[C@@H]2c2ccccc12","inchi_key":"NFDUFLJCZCXASW-LEWJYISDSA-N","is_touchstone":0,"pubchem_cid":"73707580","NameAliasMer":"BRD-K10939925","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10951564","pert_iname":"BRD-K10951564","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)O[C@H]1CO","inchi_key":"ADNYLXRIKBBTKJ-ZCNNSNEGSA-N","NameAliasMer":"BRD-K10951564","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10954923","pert_iname":"BRD-K10954923","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)C1CCCCC1)c1ccc(cc1)-c1ccccc1F","inchi_key":"JWWKORKURDWWBL-SONWIMMPSA-N","NameAliasMer":"BRD-K10954923","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10991887","pert_iname":"BRD-K10991887","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C)cc2)OCc3cnnn3CCCC1=O","inchi_key":"WGPDLCVCGOLGPE-TXTKFYIRSA-N","NameAliasMer":"BRD-K10991887","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11002182","pert_iname":"BRD-K11002182","canonical_smiles":"CCCN1[C@@H]2Cn3c(ccc(-c4cccc(c4)C(=O)N(C)C)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)OC","inchi_key":"JSPRJWABJIXCIR-YJMBLLCNSA-N","NameAliasMer":"BRD-K11002182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11006288","pert_iname":"BRD-K11006288","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc5OCOc5c4)cc3C1=O","inchi_key":"DOWVVPKNMVLDNM-QZCKSCMDSA-N","is_touchstone":0,"pubchem_cid":"44485140","NameAliasMer":"BRD-K11006288","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11019021","pert_iname":"BRD-K11019021","canonical_smiles":"CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"JTIGHJUHEGWKGG-SAHWJRBASA-N","NameAliasMer":"BRD-K11019021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11022579","pert_iname":"BRD-K11022579","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc(c2)C(=O)O)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"QELHGDMSGADVOM-DKGMKSHISA-N","NameAliasMer":"BRD-K11022579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11022796","pert_iname":"BRD-K11022796","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@@H](C)CO)nn3","inchi_key":"WYMIJPVEWZCEGL-WFXMLNOXSA-N","NameAliasMer":"BRD-K11022796","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11031937","pert_iname":"BRD-K11031937","canonical_smiles":"CC(C)[C@@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"RFSXMDVZFWHRJB-HCUOBIAZSA-N","NameAliasMer":"BRD-K11031937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11054980","pert_iname":"BRD-K11054980","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2C(=O)O)Oc3cc(ccc3S1(=O)=O)c4ccc(F)cc4","inchi_key":"KSASPYMRGHUFQD-DVHCVUMVSA-N","NameAliasMer":"BRD-K11054980","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11062991","pert_iname":"BRD-K11062991","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)C=C[C@@H]1NC(=O)c1cnccn1","inchi_key":"USGDOGGJJOICMT-GIWBLDEGSA-N","NameAliasMer":"BRD-K11062991","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11068374","pert_iname":"BRD-K11068374","canonical_smiles":"CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1cncnc1)C(=O)N1CCc2ccccc2C1","inchi_key":"YCXBLOUOQVZMFH-LIIBOVGXSA-N","NameAliasMer":"BRD-K11068374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11071576","pert_iname":"BRD-K11071576","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)c1ccc(F)cc1","inchi_key":"CREOWEDUZDMJSE-HZFUHODCSA-N","NameAliasMer":"BRD-K11071576","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11072542","pert_iname":"BRD-K11072542","canonical_smiles":"COC(=O)c1cn(C(=O)c2cccc3ccccc23)c4ccccc14","inchi_key":"DGRCNIMEGXTULN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2016258","chembl_id":"CHEMBL1326235","molregno":750119,"PubChem_ID":2016258,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K11072542","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11081110","pert_iname":"BRD-K11081110","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCCCC2)C=C[C@@H]1NC(=O)c1ccc2OCOc2c1","inchi_key":"ZKMZGYJTUFHVCC-TXPKVOOTSA-N","NameAliasMer":"BRD-K11081110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11088254","pert_iname":"BRD-K11088254","canonical_smiles":"CN(C)c1ccc2O[C@H]3[C@H](C[C@H](CC(=O)O)O[C@@H]3CO)c2c1","inchi_key":"MUGALHVVQCOZES-AEKOTVAKSA-N","is_touchstone":0,"pubchem_cid":"54646213","NameAliasMer":"BRD-K11088254","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11093795","pert_iname":"BRD-K11093795","canonical_smiles":"Cc1ccc(CN2C[C@H]3[C@H]([C@@H](CO)N3C(=O)C2)c2ccc(cc2)-c2ccccc2F)cc1","inchi_key":"MTLIKKOEYLZGAR-ZWEKWIFMSA-N","NameAliasMer":"BRD-K11093795","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11095531","pert_iname":"BRD-K11095531","canonical_smiles":"CCC(=O)N(C)C[C@@H]1[C@@H]([C@H](CO)N1C(C)=O)c1ccc(cc1)-c1ccccc1F","inchi_key":"LFVZONGIIWXQAC-GIWBLDEGSA-N","NameAliasMer":"BRD-K11095531","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11097458","pert_iname":"BRD-K11097458","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2ccc(F)cc2)CC[C@@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1","inchi_key":"ONEMPWMAPHHZJV-FFZOFVMBSA-N","NameAliasMer":"BRD-K11097458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11112971","pert_iname":"BRD-K11112971","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2c(C)noc2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"LBGXIXNVJUEMSO-IOKPGSKQSA-N","NameAliasMer":"BRD-K11112971","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11133230","pert_iname":"BRD-K11133230","canonical_smiles":"CN(C)c1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4ccncc4)O[C@H]3CO)c2c1","inchi_key":"ISIKKEOWKJPDMG-UPSSIMKTSA-N","NameAliasMer":"BRD-K11133230","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11141556","pert_iname":"BRD-K11141556","canonical_smiles":"COCC(=O)N1C[C@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#CC1CC1","inchi_key":"KVDPTJOHHVUPNF-UEXGIBASSA-N","NameAliasMer":"BRD-K11141556","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11144279","pert_iname":"BRD-K11144279","canonical_smiles":"CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@@H]2N1C(=O)c1cccnc1","inchi_key":"JLXJOKBWOBKOCH-BCDWKAIYSA-N","NameAliasMer":"BRD-K11144279","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11145711","pert_iname":"BRD-K11145711","canonical_smiles":"CCCC(=O)N1C[C@@]2(C1)CN([C@@H](CO)c1[nH]c3cc(OC)ccc3c21)C(=O)C1CCCC1","inchi_key":"ILTDSSRDSAMYCJ-FQEVSTJZSA-N","NameAliasMer":"BRD-K11145711","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11147885","pert_iname":"BRD-K11147885","canonical_smiles":"CNC(=O)NC(=O)CSc1nnc(c2ccncc2)n1Cc3ccccc3","inchi_key":"CEQUZDYLXBLBMM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2816422","NameAliasMer":"BRD-K11147885","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11156132","pert_iname":"BRD-K11156132","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"RYHWAKGNXXOPFN-LRDNONRASA-N","NameAliasMer":"BRD-K11156132","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11158154","pert_iname":"BRD-K11158154","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3OC)ccc2OC[C@H](C)N(C)C[C@H]1C","inchi_key":"MQWQDAVBIBJDRV-NXMSCROESA-N","NameAliasMer":"BRD-K11158154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11169037","pert_iname":"BRD-K11169037","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"JZEVKSWSVNZKOH-RPQPUBLWSA-N","is_touchstone":0,"pubchem_cid":"44501089","NameAliasMer":"BRD-K11169037","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11171096","pert_iname":"BRD-K11171096","canonical_smiles":"CNC[C@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"VMUIUYUBOUUZSN-PNLZDCPESA-N","NameAliasMer":"BRD-K11171096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11181277","pert_iname":"BRD-K11181277","canonical_smiles":"OCc1ccc(CO[C@H]2C[C@H](C=C(O2)C(=O)N3CCCCC3)c4csc5ccccc45)cc1","inchi_key":"FSNBMYNAIMSTAJ-HFZDXXHNSA-N","is_touchstone":0,"pubchem_cid":"44511151","NameAliasMer":"BRD-K11181277","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11187612","pert_iname":"BRD-K11187612","canonical_smiles":"COc1cc2CC[C@H](NC(=O)C)c3cc(ccc3-c2c(OC)c1OC)C(=O)O","inchi_key":"ZAIRUODZMPTJLF-INIZCTEOSA-N","is_touchstone":0,"pubchem_cid":"16114799","chembl_id":"CHEMBL1875148","molregno":1215719,"PubChem_ID":16114799,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K11187612","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11194815","pert_iname":"BRD-K11194815","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"BGDCTPQGAPJUMB-OGHNNQOOSA-N","NameAliasMer":"BRD-K11194815","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11219023","pert_iname":"BRD-K11219023","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(CC(=O)N12)S(=O)(=O)Cc1ccccc1)c1ccc(cc1)C#Cc1ccccc1","inchi_key":"FRCJHAJPTLPMOO-PBWSGDRGSA-N","NameAliasMer":"BRD-K11219023","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11221750","pert_iname":"BRD-K11221750","canonical_smiles":"CN1[C@@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)-c1cccc(F)c1)C(=O)c1ccccc1F","inchi_key":"GKEXEEJLCYEBRL-DCEDVJGZSA-N","NameAliasMer":"BRD-K11221750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11224669","pert_iname":"BRD-K11224669","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"RUOZLMFIBHXSJW-YHGPEZAFSA-N","is_touchstone":0,"pubchem_cid":"44491123","NameAliasMer":"BRD-K11224669","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11231529","pert_iname":"BRD-K11231529","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3cc(C#CCC(C)C)ccc3S(=O)(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"JVNQANUBSNFBGV-VHFRWLAGSA-N","NameAliasMer":"BRD-K11231529","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11236606","pert_iname":"BRD-K11236606","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)c1ccncc1)-c1ccccc1","inchi_key":"GRKBDKSSJUREEH-WTIAFYNJSA-N","NameAliasMer":"BRD-K11236606","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11238413","pert_iname":"BRD-K11238413","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)[C@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-XXBFSGCESA-N","NameAliasMer":"BRD-K11238413","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11258147","pert_iname":"BRD-K11258147","canonical_smiles":"COc1cccc(c1)-c1ccc2N(C)[C@@H](CO)[C@H]3CCN([C@H]3c2c1)S(=O)(=O)c1ccccc1F","inchi_key":"OQGGSWBKNXINQW-UGIARPQZSA-N","NameAliasMer":"BRD-K11258147","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11260407","pert_iname":"BRD-K11260407","canonical_smiles":"COc1cc(F)c(cc1OC)C(=O)NC(C)(C)CO","inchi_key":"HSFWXMXVUGUCRM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24747218","chembl_id":"CHEMBL1896158","molregno":1236729,"PubChem_ID":24747218,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K11260407","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11264391","pert_iname":"BRD-K11264391","canonical_smiles":"COc1ccc(NC(=O)N2CCCCN3[C@@H](CO)[C@@H]([C@@H]3C2)c2ccc(cc2)-c2ccccc2C)cc1","inchi_key":"ZOMDAKIXTYYPTB-YTCPBCGMSA-N","is_touchstone":0,"pubchem_cid":"54668907","NameAliasMer":"BRD-K11264391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11266478","pert_iname":"BRD-K11266478","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2nccs2)CC[C@@H]1NC(=O)CCN1CCCCC1","inchi_key":"IZCYNDJXNVTGPG-OWCLPIDISA-N","NameAliasMer":"BRD-K11266478","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11293573","pert_iname":"BRD-K11293573","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(C=CC)cc1","inchi_key":"IHUBTMAANNXXMR-UKTBEZCDSA-N","NameAliasMer":"BRD-K11293573","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11296387","pert_iname":"BRD-K11296387","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc3OCCCOc23)OCc4ccccc4-c5ccccc5C1=O","inchi_key":"MEBNTFIGGVDNJI-BKZGZDJESA-N","NameAliasMer":"BRD-K11296387","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11309655","pert_iname":"BRD-K11309655","canonical_smiles":"OC[C@@H]1N[C@H](C#N)[C@@H]1c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"BQRBXGWYUGGWQF-QYZOEREBSA-N","NameAliasMer":"BRD-K11309655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11310449","pert_iname":"BRD-K11310449","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)Nc1ccccc1)c1ccc(cc1)C#CC1CCCCC1","inchi_key":"VRBTUMPNFWEVOL-ZWEKWIFMSA-N","NameAliasMer":"BRD-K11310449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11345845","pert_iname":"BRD-K11345845","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N(Cc2nccs2)[C@@H]1C(=O)N1CCOCC1","inchi_key":"XJTVLIMGWLYCNW-LBVMUVSTSA-N","NameAliasMer":"BRD-K11345845","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11359987","pert_iname":"BRD-K11359987","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]2N(CCC(F)(F)F)C1","inchi_key":"LOZCXWBJFMLABO-HCXYKTFWSA-N","is_touchstone":0,"pubchem_cid":"54657517","NameAliasMer":"BRD-K11359987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11362964","pert_iname":"BRD-K11362964","canonical_smiles":"Cc1cc(C)c(c(C)c1)S(=O)(=O)NCC(=O)O","inchi_key":"DBMAKTHWTJUNHI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"789791","NameAliasMer":"BRD-K11362964","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11366122","pert_iname":"BRD-K11366122","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"INBITKGVNBCCNN-PBANKSGMSA-N","NameAliasMer":"BRD-K11366122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11385710","pert_iname":"BRD-K11385710","canonical_smiles":"CN1[C@@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)C#Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1C","inchi_key":"SUJHWCYTYCTFEA-RXWNPYQGSA-N","NameAliasMer":"BRD-K11385710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11392157","pert_iname":"BRD-K11392157","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)CN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N","inchi_key":"WOVPJXMLSNBLNW-UWGQAIRJSA-N","NameAliasMer":"BRD-K11392157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11400546","pert_iname":"BRD-K11400546","canonical_smiles":"C[C@H](O)C#Cc1cnc2O[C@H](CN(C)CC3CCOCC3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"AEYCXANGZGGWKX-GKAYAJSDSA-N","NameAliasMer":"BRD-K11400546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11401713","pert_iname":"BRD-K11401713","canonical_smiles":"OC[C@H]1[C@@H]([C@H](C#N)N1C(=O)C1CCCC1)c1ccccc1","inchi_key":"RUNWFOIXOHBRTB-HRCADAONSA-N","NameAliasMer":"BRD-K11401713","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11401851","pert_iname":"BRD-K11401851","canonical_smiles":"COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)N3CCCCC3)O[C@@H]2CO)c1","inchi_key":"LPRUTVLBIHKZIS-GUDVDZBRSA-N","NameAliasMer":"BRD-K11401851","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11402657","pert_iname":"BRD-K11402657","canonical_smiles":"CCCN1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]12)C(=O)NC1Cc2ccccc2C1","inchi_key":"OSYNMQZPZHDZRS-KWNVVKLJSA-N","NameAliasMer":"BRD-K11402657","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11415638","pert_iname":"BRD-K11415638","canonical_smiles":"CN1[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)NC1Cc2ccccc2C1","inchi_key":"LNRZCHBKBRYYMV-ACYUCAJWSA-N","NameAliasMer":"BRD-K11415638","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11424789","pert_iname":"BRD-K11424789","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H]2COc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C1=O","inchi_key":"ZIFILFAABSOBLR-VQFWCGETSA-N","NameAliasMer":"BRD-K11424789","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11436949","pert_iname":"BRD-K11436949","canonical_smiles":"CN(C)CC(=O)N1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]12)C(=O)NC1CCC1","inchi_key":"LSXZROMFDROJOP-JVODISISSA-N","NameAliasMer":"BRD-K11436949","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11454759","pert_iname":"BRD-K11454759","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@H](CO)O1","inchi_key":"JDHDHCLBKAEOSQ-RAKJYXHLSA-N","NameAliasMer":"BRD-K11454759","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11458523","pert_iname":"BRD-K11458523","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CN1CCOCC1","inchi_key":"UGPRBZOFAYTTOL-IMWIBFENSA-N","NameAliasMer":"BRD-K11458523","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11468634","pert_iname":"BRD-K11468634","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"INXMEFHWZGRULI-RLPNJSHFSA-N","NameAliasMer":"BRD-K11468634","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11468724","pert_iname":"BRD-K11468724","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@H]3CO)c2c1","inchi_key":"ALLGXHRZPBERLG-OBJXVINMSA-N","NameAliasMer":"BRD-K11468724","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11480730","pert_iname":"BRD-K11480730","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4ccc(NC(=O)CCN5CCOCC5)cc4C1=O","inchi_key":"BPRBOEBHCISTIC-MZXMJASYSA-N","NameAliasMer":"BRD-K11480730","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11483659","pert_iname":"BRD-K11483659","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc3ccc(NC(=O)CCCN(C)C)cc3C1=O","inchi_key":"ZCLFEQBFHRMJFK-ACIRYHQQSA-N","NameAliasMer":"BRD-K11483659","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11517399","pert_iname":"BRD-K11517399","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CC2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"GOHLAUSVLSRLLT-XHNVNVPESA-N","NameAliasMer":"BRD-K11517399","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11518623","pert_iname":"BRD-K11518623","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C#CC4(O)CCCC4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO","inchi_key":"BLVPPUGYXWKWFY-SWYRRKHMSA-N","NameAliasMer":"BRD-K11518623","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11528380","pert_iname":"BRD-K11528380","canonical_smiles":"CN1[C@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)-c1cccc(F)c1)C(=O)C1CCOCC1","inchi_key":"CQFOTEJANFUFPP-ZTCOLXNVSA-N","NameAliasMer":"BRD-K11528380","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11548496","pert_iname":"BRD-K11548496","canonical_smiles":"C[C@@H](O)C#Cc1cnc2O[C@@H](CN(C)CC3CCOCC3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"AEYCXANGZGGWKX-XWQURZDVSA-N","NameAliasMer":"BRD-K11548496","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11555344","pert_iname":"BRD-K11555344","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)NC1CCCCC1","inchi_key":"YCBKEELBFOOCQV-BKFWDETESA-N","NameAliasMer":"BRD-K11555344","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11556486","pert_iname":"BRD-K11556486","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)CC(F)(F)F)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"YLVWKLWKMUPGPR-BSRJHKFKSA-N","NameAliasMer":"BRD-K11556486","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11577165","pert_iname":"BRD-K11577165","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2C#N)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"CWLJLYLZQZUHCH-RZIGYZOXSA-N","NameAliasMer":"BRD-K11577165","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11577993","pert_iname":"BRD-K11577993","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CNc3ccccc23)N1C(=O)C1CCCCC1","inchi_key":"DDEWGOFSYXTMLX-GVDBMIGSSA-N","NameAliasMer":"BRD-K11577993","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11582139","pert_iname":"BRD-K11582139","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccnc2)OCc3cn(CCCC1=O)nn3","inchi_key":"QSHHTQCGWZKCKD-WAOWUJCRSA-N","NameAliasMer":"BRD-K11582139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11604106","pert_iname":"BRD-K11604106","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1","inchi_key":"ADXBMBRYFBFALA-AZKZNFPZSA-N","NameAliasMer":"BRD-K11604106","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11609893","pert_iname":"BRD-K11609893","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"FOMDXHZXOKRLRD-WENCSYSZSA-N","NameAliasMer":"BRD-K11609893","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11611839","pert_iname":"BRD-K11611839","canonical_smiles":"O=C(NNC(=O)c1nc2ccccc2[nH]1)OCc3ccccc3","inchi_key":"LVMBXQWQQIOWPM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142121","chembl_id":"CHEMBL1725037","molregno":1105768,"PubChem_ID":44142121,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K11611839","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11612251","pert_iname":"BRD-K11612251","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc3c(NC(=O)Nc4ccc(cc4)C(F)(F)F)cccc3C1=O","inchi_key":"JFCUVFVNVPBJDX-OUDXUNEISA-N","is_touchstone":0,"pubchem_cid":"44202876","chembl_id":"CHEMBL1730608","molregno":1111339,"PubChem_ID":44202876,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K11612251","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11615943","pert_iname":"BRD-K11615943","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(CC1)S(C)(=O)=O)C(=O)NC1CCCC1","inchi_key":"ILKVIRNAVJWQCH-HXUWFJFHSA-N","NameAliasMer":"BRD-K11615943","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11620284","pert_iname":"BRD-K11620284","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cncnc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"CGOCMQHCURDBDJ-WZOHSFFVSA-N","is_touchstone":0,"pubchem_cid":"54629279","NameAliasMer":"BRD-K11620284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11624501","pert_iname":"BRD-K11624501","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C1=O","inchi_key":"DTGXRBNGNVLSQA-VZHNYULCSA-N","is_touchstone":0,"pubchem_cid":"44618473","NameAliasMer":"BRD-K11624501","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11627226","pert_iname":"BRD-K11627226","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCc3ccccc3F)O[C@H]2COc2ccc(NC(=O)C3CCCCC3)cc2C1=O","inchi_key":"CEZHWMAQWNYMAY-PWMMPXSUSA-N","NameAliasMer":"BRD-K11627226","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11628545","pert_iname":"BRD-K11628545","canonical_smiles":"CCCC(=O)N1C[C@@]2(C1)CN(Cc1cccnc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"OIZGWIYJEQNSEA-NRFANRHFSA-N","is_touchstone":0,"pubchem_cid":"60189722","NameAliasMer":"BRD-K11628545","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11631766","pert_iname":"BRD-K11631766","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@H](CC(=O)N5CCN(C)CC5)O[C@H]4CO)c3c2)cc1","inchi_key":"OQZDFPDHTDCUCP-GRTAZNFBSA-N","NameAliasMer":"BRD-K11631766","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11667974","pert_iname":"BRD-K11667974","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"RULZJLKRRRCHIA-UWVAXJGDSA-N","NameAliasMer":"BRD-K11667974","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11671649","pert_iname":"BRD-K11671649","canonical_smiles":"CCn1nc(Cc2cccc3ccccc23)c(C#N)c1N","inchi_key":"ZXWQBDHNGBQQKA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24747155","NameAliasMer":"BRD-K11671649","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11672064","pert_iname":"BRD-K11672064","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc4ccc(NS(=O)(=O)C)cc4C1=O","inchi_key":"BIPWQDPXNYPYPT-KCYKTTMJSA-N","NameAliasMer":"BRD-K11672064","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11672081","pert_iname":"BRD-K11672081","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc4ccc(NC(=O)C5CCCCC5)cc4C1=O","inchi_key":"ZXBXKIUDJVVQDV-CZWSTMTISA-N","is_touchstone":0,"pubchem_cid":"54615950","NameAliasMer":"BRD-K11672081","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11677408","pert_iname":"BRD-K11677408","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2C(=O)Nc1cccc(Cl)c1","inchi_key":"DFCQVAMCMOCMQZ-LNWKWYTESA-N","NameAliasMer":"BRD-K11677408","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11679888","pert_iname":"BRD-K11679888","canonical_smiles":"Cc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)Nc1ccccc1","inchi_key":"ILPXZHDHNVATBC-BKFWDETESA-N","NameAliasMer":"BRD-K11679888","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11689127","pert_iname":"BRD-K11689127","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4cccnc4)C[C@]33CCN(CC3)C(=O)NC(C)C)n(C)c2c1","inchi_key":"FIDLKJOXSFLNIK-DEOSSOPVSA-N","NameAliasMer":"BRD-K11689127","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11719436","pert_iname":"BRD-K11719436","canonical_smiles":"COCC(=O)NC[C@@H]1[C@@H]([C@@H](CO)N1C(=O)c1ccccc1)c1ccccc1","inchi_key":"HYTBDRSJFLLOBU-GGPKGHCWSA-N","NameAliasMer":"BRD-K11719436","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11721480","pert_iname":"BRD-K11721480","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC(F)(F)F)C[C@H]2[C@@H]1Oc3ccc(NC(=O)C4CCOCC4)cc23","inchi_key":"QSBPACLFOOFXHF-ODZKNYGOSA-N","NameAliasMer":"BRD-K11721480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11724909","pert_iname":"BRD-K11724909","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34)[C@H](CO)O2","inchi_key":"CRNISVWSFUFTQR-YFRXONQNSA-N","NameAliasMer":"BRD-K11724909","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11742792","pert_iname":"BRD-K11742792","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)S(=O)(=O)c1ccccc1","inchi_key":"VZUXFTGZMHEPAS-AKFKNWHVSA-N","NameAliasMer":"BRD-K11742792","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K11901207","pert_iname":"BRD-K11901207","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@H]2CCCN2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"QNPXTRYBNJAKIP-ONUYUPGPSA-N","NameAliasMer":"BRD-K11901207","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K11913456","pert_iname":"BRD-K11913456","canonical_smiles":"CN1[C@H](CO)[C@@H]2CCN([C@@H]2c2cc(Br)ccc12)C(=O)CN1CCOCC1","inchi_key":"FVZAMJIWWLWJHV-YJLNNSPDSA-N","NameAliasMer":"BRD-K11913456","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K11923178","pert_iname":"BRD-K11923178","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)c1cnccn1)c1ccc(cc1)C#CC1CC1","inchi_key":"VCUIMTGMOAETOU-VWPQPMDRSA-N","NameAliasMer":"BRD-K11923178","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11928012","pert_iname":"BRD-K11928012","canonical_smiles":"COc1cccc(Nc2ccc(cc2)N3CCCCC3)c1OC","inchi_key":"LDKMWLMZBAGXPD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142168","chembl_id":"CHEMBL1568818","molregno":992702,"PubChem_ID":44142168,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K11928012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11930946","pert_iname":"BRD-K11930946","canonical_smiles":"CCCNC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"LKDAMHONCJEZRZ-WWGRRREGSA-N","NameAliasMer":"BRD-K11930946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11932360","pert_iname":"BRD-K11932360","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC2CCCC2)CC1)C(=O)CN1CCOCC1","inchi_key":"NEXKXEQOOLRNQD-VWLOTQADSA-N","NameAliasMer":"BRD-K11932360","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11943259","pert_iname":"BRD-K11943259","canonical_smiles":"COc1cccc(c1)-c1ccc2N[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)c1cnccn1","inchi_key":"GMDSXMKSKJEZHK-NMNUPHIUSA-N","NameAliasMer":"BRD-K11943259","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11957311","pert_iname":"BRD-K11957311","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCc3cnnn3CCCC1=O","inchi_key":"MHRPTBSVTMBPJG-WWMYMODYSA-N","is_touchstone":0,"pubchem_cid":"44505829","chembl_id":"CHEMBL1869981","molregno":1210552,"PubChem_ID":44505829,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K11957311","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11957915","pert_iname":"BRD-K11957915","canonical_smiles":"CCC(=O)N1[C@H](CO)[C@H](c2ccccc2)C11CN(C1)C(=O)CN1CCOCC1","inchi_key":"BPUIWZWXAYCJKI-XLIONFOSSA-N","NameAliasMer":"BRD-K11957915","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11970601","pert_iname":"BRD-K11970601","canonical_smiles":"CN1[C@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)C#Cc1cccnc1)C(=O)C1CCCCC1","inchi_key":"RJPOOYBWNWFNOM-DNRSQYFGSA-N","NameAliasMer":"BRD-K11970601","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11976754","pert_iname":"BRD-K11976754","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)C)Oc2ncc(cc2C1=O)c3ccc(C)cc3","inchi_key":"YNLPQPKWJFYZTR-FIKGOQFSSA-N","NameAliasMer":"BRD-K11976754","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11977286","pert_iname":"BRD-K11977286","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)[C@H](CN(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N)OC","inchi_key":"YDHXSWOLXDIZHC-ZLMPMGTESA-N","is_touchstone":0,"pubchem_cid":"54649527","NameAliasMer":"BRD-K11977286","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11981252","pert_iname":"BRD-K11981252","canonical_smiles":"OC(=O)CCC(=O)Nc1ccccc1C(=O)O","inchi_key":"OGPDRYVIHAFSNL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"287263","NameAliasMer":"BRD-K11981252","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11987803","pert_iname":"BRD-K11987803","canonical_smiles":"OS(=O)(=O)CCN1C(=S)SC(=C/c2cn(nc2-c2ccc(cc2)S(=O)(=O)N2CCCCC2)-c2ccccc2)C1=O","inchi_key":"CULPOYNTOOOYIX-QJOMJCCJSA-N","is_touchstone":0,"pubchem_cid":"6166563","chembl_id":"CHEMBL565371","molregno":583090,"PubChem_ID":6166563,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K11987803","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11989341","pert_iname":"BRD-K11989341","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(C)CC3)S(=O)(=O)c3cn(C)cn3)n(C)c2c1","inchi_key":"QPZHUVZKMSJJHL-LJQANCHMSA-N","NameAliasMer":"BRD-K11989341","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K12019169","pert_iname":"BRD-K12019169","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]1C)OC","inchi_key":"ZGJMWZDWXNCIBA-BSRJHKFKSA-N","NameAliasMer":"BRD-K12019169","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12025316","pert_iname":"BRD-K12025316","canonical_smiles":"COCC(=O)N1CC2(C1)[C@H]([C@@H](CO)N2C(=O)C1CC1)c1ccc(cc1)-c1cccc(C)c1","inchi_key":"RSWMBKZIDGCISK-VWNXMTODSA-N","NameAliasMer":"BRD-K12025316","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12027235","pert_iname":"BRD-K12027235","canonical_smiles":"Fc1cccc(CN2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(C=Cc3ccccc3)cc2)c1","inchi_key":"DUWAUMJQFFNXKK-IRYQOARMSA-N","NameAliasMer":"BRD-K12027235","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12034365","pert_iname":"BRD-K12034365","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)C1CCCCC1)c1ccc(cc1)-c1ccccc1F","inchi_key":"JWWKORKURDWWBL-CUYJMHBOSA-N","NameAliasMer":"BRD-K12034365","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12057275","pert_iname":"BRD-K12057275","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(C)c2)OCc3cnnn3CCCC1=O","inchi_key":"JFBDPIUUNLHCPK-VIZSFHNOSA-N","NameAliasMer":"BRD-K12057275","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12067499","pert_iname":"BRD-K12067499","canonical_smiles":"COCC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C[C@H]12)C(=O)NC1CCCC1","inchi_key":"LNDCJTLPGUEJLJ-WXFUMESZSA-N","NameAliasMer":"BRD-K12067499","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12089955","pert_iname":"BRD-K12089955","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4OCOc4c3)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C","inchi_key":"RXVPCSLMNQSOJP-QJMRKGMQSA-N","NameAliasMer":"BRD-K12089955","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12091863","pert_iname":"BRD-K12091863","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"MNWVVWQDNRNIMM-RLSLOFABSA-N","NameAliasMer":"BRD-K12091863","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12092185","pert_iname":"BRD-K12092185","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc3ncc(cc3C1=O)c4ccc(C#N)cc4","inchi_key":"KJZOGGIMPWHLRO-ANSQWYIGSA-N","is_touchstone":0,"pubchem_cid":"54618292","NameAliasMer":"BRD-K12092185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12105018","pert_iname":"BRD-K12105018","canonical_smiles":"Cc1c(NC(=O)COc2ccc(Br)cc2)cccc1c3nc4cc(Cl)ccc4o3","inchi_key":"GOSPSWKLECDRSD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1721551","NameAliasMer":"BRD-K12105018","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K12441550","pert_iname":"BRD-K12441550","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](CC(=O)N(C)C[C@H]1O2)c1ccccc1)C#N","inchi_key":"CIRYYAWURCKBQH-AYFYORAVSA-N","NameAliasMer":"BRD-K12441550","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K12690157","pert_iname":"BRD-K12690157","canonical_smiles":"Cc1cc(C)nc(NC(=S)N2CCN(CC2)c2ccc(cn2)C(F)(F)F)c1","inchi_key":"HHKPPMSUPATMKP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138121","NameAliasMer":"BRD-K12690157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12695722","pert_iname":"BRD-K12695722","canonical_smiles":"CCS(=O)(=O)N1C[C@@]2(C1)CN([C@@H](CO)c1c2c2ccc(OC)cc2n1C)S(=O)(=O)c1ccccc1","inchi_key":"AWHIUQLFKYAFAA-NRFANRHFSA-N","NameAliasMer":"BRD-K12695722","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12696543","pert_iname":"BRD-K12696543","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)Nc1ccccc1F)c1ccc(cc1)-c1cccnc1","inchi_key":"DYGXIGZWPPRTRB-AKFKNWHVSA-N","NameAliasMer":"BRD-K12696543","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K12738359","pert_iname":"BRD-K12738359","canonical_smiles":"COc1ccccc1C(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)NCCc4ccncc4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"PQVOHAVDCPBJEV-WSOLHVCVSA-N","NameAliasMer":"BRD-K12738359","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12743465","pert_iname":"BRD-K12743465","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)C[C@]31CN(C1)C(=O)C1CC1","inchi_key":"IBTXVFHWOBHAIT-MRXNPFEDSA-N","NameAliasMer":"BRD-K12743465","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12744202","pert_iname":"BRD-K12744202","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"OANCONKVZGQSHB-GLPSKGHJSA-N","NameAliasMer":"BRD-K12744202","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K12767001","pert_iname":"BRD-K12767001","canonical_smiles":"CO[C@@H](CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO","inchi_key":"NINYSMYJRLQSCV-BSRJHKFKSA-N","NameAliasMer":"BRD-K12767001","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12791594","pert_iname":"BRD-K12791594","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C=C[C@@H]1NC(=O)c1ccccc1","inchi_key":"KKHGDJJULHRULI-GSDHBNRESA-N","NameAliasMer":"BRD-K12791594","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12796341","pert_iname":"BRD-K12796341","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"PPFWZCPDKUHMOP-MBISFJOVSA-N","NameAliasMer":"BRD-K12796341","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12805419","pert_iname":"BRD-K12805419","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]2N(Cc2cocn2)[C@@H]1C(=O)NCc1ccccc1","inchi_key":"FQHAKQIPMBJGGK-LJCOXQHRSA-N","NameAliasMer":"BRD-K12805419","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12805559","pert_iname":"BRD-K12805559","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)NCCc3ccccc3)CC[C@H]2N(Cc2ccc(Cl)cc2)C1","inchi_key":"CXJRMLHIKXWLHJ-LIONHTAISA-N","NameAliasMer":"BRD-K12805559","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12814321","pert_iname":"BRD-K12814321","canonical_smiles":"C/C(=Cc1cc2ccccc2o1)/C3Nc4cccc5cccc(N3)c45","inchi_key":"LUKOQZPTYXBDHH-WYMLVPIESA-N","is_touchstone":0,"pubchem_cid":"44142164","chembl_id":"CHEMBL1362713","molregno":786597,"PubChem_ID":44142164,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K12814321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12815005","pert_iname":"BRD-K12815005","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cncnc2)Oc3cc(C#CC4CCCC4)ccc3S1(=O)=O","inchi_key":"GVDJVSBPXRZCOM-ISJBWFOZSA-N","NameAliasMer":"BRD-K12815005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12826563","pert_iname":"BRD-K12826563","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO","inchi_key":"BDFFQCHCBQOAPA-LNLFQRSKSA-N","NameAliasMer":"BRD-K12826563","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12827775","pert_iname":"BRD-K12827775","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)C)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"UZINPKAPIFGTKL-IXFSTUDKSA-N","NameAliasMer":"BRD-K12827775","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12834930","pert_iname":"BRD-K12834930","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc3ncc(C#CC(C)(C)O)cc3C1=O","inchi_key":"HVXCQDGXUZNQFT-KHCICDEESA-N","NameAliasMer":"BRD-K12834930","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12837223","pert_iname":"BRD-K12837223","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2C1=O","inchi_key":"GMYAYTAKTSTYEI-KUMFRPPMSA-N","is_touchstone":0,"pubchem_cid":"44494623","NameAliasMer":"BRD-K12837223","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12844656","pert_iname":"BRD-K12844656","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc3ncc(cc3C1=O)C4=CCCCC4","inchi_key":"KHGWYQNTVNQZQS-YZIHRLCOSA-N","is_touchstone":0,"pubchem_cid":"54629197","NameAliasMer":"BRD-K12844656","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12857449","pert_iname":"BRD-K12857449","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccccc2Cl)CC[C@H]1NC(=O)C1CCOCC1","inchi_key":"FKDHCSBIQDWEMT-QXAKKESOSA-N","NameAliasMer":"BRD-K12857449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12858756","pert_iname":"BRD-K12858756","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@@H]12","inchi_key":"IXXIZSABFJAVRH-RYRJUEDQSA-N","NameAliasMer":"BRD-K12858756","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12862164","pert_iname":"BRD-K12862164","canonical_smiles":"COc1cccc(NC(=O)N2C[C@H]3[C@@H]([C@@H](CO)N3C(=O)C2)c2ccc(cc2)C#CCC2CCCC2)c1","inchi_key":"GTCWMVFGOIOCEG-REUBFRLUSA-N","NameAliasMer":"BRD-K12862164","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12868556","pert_iname":"BRD-K12868556","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCc3ccccc3C2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)Cc6ccncc6)cc45","inchi_key":"ZUSAVEKAEPAMKG-BKVCSMAQSA-N","NameAliasMer":"BRD-K12868556","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12873970","pert_iname":"BRD-K12873970","canonical_smiles":"O=C1N[C@H](Cc2ccccc2)COCc2cn(CC[C@H]1Cc1ccccc1)nn2","inchi_key":"YTMMXCOCLAUKDR-LEWJYISDSA-N","NameAliasMer":"BRD-K12873970","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12878711","pert_iname":"BRD-K12878711","canonical_smiles":"C/C=C/c1ccc2c(O[C@@H](CN(C)C(=O)c3ccc(F)cc3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"QKEPHUDXETVGHR-WXSQSTQDSA-N","is_touchstone":0,"pubchem_cid":"54625177","NameAliasMer":"BRD-K12878711","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12880737","pert_iname":"BRD-K12880737","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](CC(=O)N(C)C[C@@H]1O2)c1ccccc1)C#N","inchi_key":"CIRYYAWURCKBQH-ZCUSHOGSSA-N","NameAliasMer":"BRD-K12880737","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12882397","pert_iname":"BRD-K12882397","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C","inchi_key":"IQLGILJFFYEPBE-IMWIBFENSA-N","NameAliasMer":"BRD-K12882397","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12884539","pert_iname":"BRD-K12884539","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H](NC(=O)c2ccc3OCOc3c2)[C@@H](CO)O1","inchi_key":"OCHDOPTVTSINTO-GPMSIDNRSA-N","NameAliasMer":"BRD-K12884539","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12888055","pert_iname":"BRD-K12888055","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]1O[C@@H](CO)[C@H](NC(=O)CN(C)C)C=C1","inchi_key":"YJKUDHPPBXQQCK-JZXOWHBKSA-N","NameAliasMer":"BRD-K12888055","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12896711","pert_iname":"BRD-K12896711","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@H](C)N(C)C[C@H]1C","inchi_key":"VMCYUUKPCWGJCJ-MSYCTHLASA-N","NameAliasMer":"BRD-K12896711","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12907790","pert_iname":"BRD-K12907790","canonical_smiles":"COc1cccc(CNC(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)c5cccs5)cc4C(=O)N3C)O2)c1","inchi_key":"DZYZVJKKUJSUJU-UMXIMWEHSA-N","NameAliasMer":"BRD-K12907790","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12912249","pert_iname":"BRD-K12912249","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)c1cnccn1)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"RBGWWDWZZPGPAM-XPNTWCBSSA-N","NameAliasMer":"BRD-K12912249","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12913157","pert_iname":"BRD-K12913157","canonical_smiles":"C/C=C/c1cnc2O[C@H](CN(C)S(=O)(=O)c3cn(C)cn3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"KGPKEHLIXQTDQP-LAJBOSMKSA-N","NameAliasMer":"BRD-K12913157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12916986","pert_iname":"BRD-K12916986","canonical_smiles":"CCCC(=O)N1C[C@]2(CN(C2)S(C)(=O)=O)c2c([nH]c3cc(OC)ccc23)[C@H]1CO","inchi_key":"XMVIRUQNBREFSZ-MRXNPFEDSA-N","is_touchstone":0,"pubchem_cid":"60189823","NameAliasMer":"BRD-K12916986","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12936425","pert_iname":"BRD-K12936425","canonical_smiles":"CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"OIIKGOKDOCINHJ-LZJOCLMNSA-N","NameAliasMer":"BRD-K12936425","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12942263","pert_iname":"BRD-K12942263","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3cc(ccc3S(=O)(=O)N(C[C@@H]2C)[C@@H](C)CO)c4cccc(c4)C(=O)N(C)C)cc1","inchi_key":"CBOPBGRHGQIOTR-SYZUXVNWSA-N","NameAliasMer":"BRD-K12942263","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12951693","pert_iname":"BRD-K12951693","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)c1ccccc1)c1ccc(cc1)-c1ccccc1","inchi_key":"ITISLBUYZQFIQI-JBRSBNLGSA-N","NameAliasMer":"BRD-K12951693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12957211","pert_iname":"BRD-K12957211","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)c3ccccc3)OCc4cn(CCCC1=O)nn4","inchi_key":"PZMMCWSZGDQDET-MVOZIGHISA-N","NameAliasMer":"BRD-K12957211","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12961950","pert_iname":"BRD-K12961950","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)Nc1cccc(F)c1","inchi_key":"UCBYLLYLADIOJP-FIXSFTCYSA-N","NameAliasMer":"BRD-K12961950","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12968907","pert_iname":"BRD-K12968907","canonical_smiles":"CCCC(=O)N1C[C@@]2(C1)CN(Cc1ccccc1F)[C@@H](CO)c1c2c2ccc(OC)cc2n1C","inchi_key":"SOJPOESEEXJHAY-QHCPKHFHSA-N","NameAliasMer":"BRD-K12968907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12970833","pert_iname":"BRD-K12970833","canonical_smiles":"CC(C)NC(=O)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H](CO)O1","inchi_key":"URVFCIGKBRHLNA-MZYLBHOOSA-N","NameAliasMer":"BRD-K12970833","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12973880","pert_iname":"BRD-K12973880","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"AOJFCTBUJGGREB-OREGWCPLSA-N","is_touchstone":0,"pubchem_cid":"54628724","NameAliasMer":"BRD-K12973880","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12974237","pert_iname":"BRD-K12974237","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCc3ccc(cc3)-c3ccccc3)O[C@@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"DRCDGYYITPZHEH-FRVZOEQDSA-N","NameAliasMer":"BRD-K12974237","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12977357","pert_iname":"BRD-K12977357","canonical_smiles":"CC(C)NC(=O)N1CC[C@H]2[C@@H]1c1cc(Br)ccc1N(C)[C@H]2CO","inchi_key":"ROLSNKBZZJBICT-UHOFOFEASA-N","NameAliasMer":"BRD-K12977357","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12980773","pert_iname":"BRD-K12980773","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"YIAMBQQGWRAZTQ-QFSTWRFZSA-N","NameAliasMer":"BRD-K12980773","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12981857","pert_iname":"BRD-K12981857","canonical_smiles":"CC(=O)N1[C@H]2Cn3c(cccc3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NC1CCCC1","inchi_key":"RWDQACDHOIJVRL-OXXUSNJHSA-N","NameAliasMer":"BRD-K12981857","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12985993","pert_iname":"BRD-K12985993","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CN(C1)C(=O)c1ccccn1)C(=O)C1CCC1","inchi_key":"DNTRTSDMDMDTCA-NRFANRHFSA-N","NameAliasMer":"BRD-K12985993","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12988428","pert_iname":"BRD-K12988428","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3F)cc2OC[C@H](C)NC[C@@H]1C","inchi_key":"DHNAZJFKQHWVTC-CKJXQJPGSA-N","NameAliasMer":"BRD-K12988428","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13000360","pert_iname":"BRD-K13000360","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"ZQFGNRPCSITOFH-ZQZKFXPUSA-N","NameAliasMer":"BRD-K13000360","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13002201","pert_iname":"BRD-K13002201","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC2CC2)CC[C@@H]1NC(=O)C1CCC1","inchi_key":"MSNHHRRUCLPTHC-KKUMJFAQSA-N","NameAliasMer":"BRD-K13002201","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13005651","pert_iname":"BRD-K13005651","canonical_smiles":"OC[C@H]1[C@@H]([C@H](C#N)N1C(=O)CN1CCOCC1)c1ccc(cc1)C1=CCCCC1","inchi_key":"FZARLNUCAVCJAO-QNWVGRARSA-N","is_touchstone":0,"pubchem_cid":"54650444","NameAliasMer":"BRD-K13005651","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13007539","pert_iname":"BRD-K13007539","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)N3CCOCC3)O[C@H]2COc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2C1=O","inchi_key":"RISZPRWRWDPXQV-XANCMCCPSA-N","NameAliasMer":"BRD-K13007539","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13012097","pert_iname":"BRD-K13012097","canonical_smiles":"COCCN(C[C@@H]1[C@H]([C@H](CO)N1C(=O)C1CCC1)c1ccccc1)C(C)=O","inchi_key":"OSQWNWVEMCGIBH-HSALFYBXSA-N","NameAliasMer":"BRD-K13012097","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13012607","pert_iname":"BRD-K13012607","canonical_smiles":"OC[C@@H]1O[C@H](CC(O)=O)C=C[C@H]1NC(=O)c1ccccc1F","inchi_key":"QPJNNDOFKLWHFX-BIMULSAOSA-N","NameAliasMer":"BRD-K13012607","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13019660","pert_iname":"BRD-K13019660","canonical_smiles":"CN(C)c1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccncc4)O[C@@H]3CO)c2c1","inchi_key":"ISIKKEOWKJPDMG-FDGCKHTNSA-N","NameAliasMer":"BRD-K13019660","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13028566","pert_iname":"BRD-K13028566","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)CCN4CCOCC4)cc3C1=O","inchi_key":"MBYSPZBDJUJKKO-UMQWNRPGSA-N","NameAliasMer":"BRD-K13028566","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13036885","pert_iname":"BRD-K13036885","canonical_smiles":"CCNC[C@@H]1[C@H]([C@@H](CO)N1C(=O)Cc1ccccn1)c1ccccc1","inchi_key":"QZAZRWPPKARUII-QWFCFKBJSA-N","NameAliasMer":"BRD-K13036885","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13046565","pert_iname":"BRD-K13046565","canonical_smiles":"CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)C(=O)c2ccccc2)C(=O)NCC#C","inchi_key":"FCTVQYWCPOIRDN-FQEVSTJZSA-N","is_touchstone":0,"pubchem_cid":"24747275","NameAliasMer":"BRD-K13046565","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13059597","pert_iname":"BRD-K13059597","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccccc5F)cc34","inchi_key":"GAKFIKLLFOVZGV-IHJBEOSKSA-N","NameAliasMer":"BRD-K13059597","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13059702","pert_iname":"BRD-K13059702","canonical_smiles":"CCC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)CN1CCOCC1","inchi_key":"BPUIWZWXAYCJKI-FXAWDEMLSA-N","NameAliasMer":"BRD-K13059702","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13060097","pert_iname":"BRD-K13060097","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCc4ccccc4-c5ccccc5C1=O","inchi_key":"APWUXYFXBMGRIO-GVNDJSPXSA-N","is_touchstone":0,"pubchem_cid":"54637808","NameAliasMer":"BRD-K13060097","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13064257","pert_iname":"BRD-K13064257","canonical_smiles":"C[C@@H](O)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)c1ccc2OCOc2c1","inchi_key":"UELXIDKHDZHDNE-WNVOBMFASA-N","NameAliasMer":"BRD-K13064257","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13069055","pert_iname":"BRD-K13069055","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N","inchi_key":"QGQQBUILFZGYME-YDGZCJQPSA-N","NameAliasMer":"BRD-K13069055","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13077924","pert_iname":"BRD-K13077924","canonical_smiles":"COc1cc(C=CC)ccc1OCc1cn2cccc(C)c2n1","inchi_key":"BDBVIRYZFHASTC-GQCTYLIASA-N","is_touchstone":0,"pubchem_cid":"25405916","NameAliasMer":"BRD-K13077924","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13079805","pert_iname":"BRD-K13079805","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"WNHZFTQVONQUSH-UHMOLFJZSA-N","NameAliasMer":"BRD-K13079805","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13089870","pert_iname":"BRD-K13089870","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(Cc3cccc(Cl)c3)C2)N1C(=O)C1CCOCC1","inchi_key":"HVJISOPRJIIBMM-DHIUTWEWSA-N","NameAliasMer":"BRD-K13089870","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13094522","pert_iname":"BRD-K13094522","canonical_smiles":"CCCN1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(cc4)C(=O)N(C)C)c3=O)[C@@H]12)C(=O)NCCOC","inchi_key":"MMSAETDDPZXZRS-CJTFWIGWSA-N","NameAliasMer":"BRD-K13094522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13107877","pert_iname":"BRD-K13107877","canonical_smiles":"COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1","inchi_key":"VRPVHEJOGHTQDQ-GGBSJPMNSA-N","NameAliasMer":"BRD-K13107877","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13109628","pert_iname":"BRD-K13109628","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2Cc1ccc2OCOc2c1)-c1cccc(c1)C#N","inchi_key":"XYLNJKDQZFYWCE-WBWMCNGVSA-N","NameAliasMer":"BRD-K13109628","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13118417","pert_iname":"BRD-K13118417","canonical_smiles":"CNC[C@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"LZCYHHOYYPSMEH-ABSDTBQOSA-N","NameAliasMer":"BRD-K13118417","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13118793","pert_iname":"BRD-K13118793","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)[C@@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-AFSNDHJISA-N","NameAliasMer":"BRD-K13118793","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13119088","pert_iname":"BRD-K13119088","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(O)=O)O[C@H]2COc2ccc(NC(=O)c3ccc(Cl)cc3)cc2C1=O","inchi_key":"SDVZNQMNQVCLRJ-POAQFYNOSA-N","NameAliasMer":"BRD-K13119088","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K13137954","pert_iname":"BRD-K13137954","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34)[C@@H](CO)O2","inchi_key":"WXTNJIBEBHTDAA-FNVZBELISA-N","NameAliasMer":"BRD-K13137954","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K13146765","pert_iname":"BRD-K13146765","canonical_smiles":"CSc1nc(nc(n1)c2ccccc2)C(C)C","inchi_key":"ADZBSLTVZNNQJM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25199536","chembl_id":"CHEMBL1455032","molregno":878916,"PubChem_ID":25199536,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K13146765","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13150695","pert_iname":"BRD-K13150695","canonical_smiles":"CCC(=O)N1C[C@@]2(C1)CN(Cc1cccc(Cl)c1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"IUMANORIKFYXPT-NRFANRHFSA-N","NameAliasMer":"BRD-K13150695","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13166308","pert_iname":"BRD-K13166308","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCC2)Oc3ncc(C#Cc4ccccn4)cc3C1=O","inchi_key":"CLQLHKYRPGBFMB-YZIHRLCOSA-N","NameAliasMer":"BRD-K13166308","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13175698","pert_iname":"BRD-K13175698","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(Cc4ccccc4Cl)C[C@]33CN(C3)C(=O)CC3CC3)n(C)c2c1","inchi_key":"TYKFUBYMPYLPTF-XMMPIXPASA-N","is_touchstone":0,"pubchem_cid":"60184147","NameAliasMer":"BRD-K13175698","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13183999","pert_iname":"BRD-K13183999","canonical_smiles":"CCCN1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]12)C(=O)N1CCN(C)CC1","inchi_key":"USYUKGCDRIQXPK-MYSJAJEPSA-N","NameAliasMer":"BRD-K13183999","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13185593","pert_iname":"BRD-K13185593","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)NCc5ccccn5)O[C@H]4CO)c3c2)cc1","inchi_key":"FWDZHOQSJMEDFJ-NTYBTQPHSA-N","NameAliasMer":"BRD-K13185593","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13190592","pert_iname":"BRD-K13190592","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)C2CCC2)CC[C@@H]1NS(=O)(=O)Cc1ccccc1","inchi_key":"FGKXCNJDDMNFOM-FHWLQOOXSA-N","NameAliasMer":"BRD-K13190592","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13195996","pert_iname":"BRD-K13195996","canonical_smiles":"COc1cc(cc(O)c1OC)C(O)=O","inchi_key":"WFIBQVFJXGQICQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"74709","chembl_id":"CHEMBL85234","molregno":142877,"PubChem_ID":74709,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K13195996","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13199470","pert_iname":"BRD-K13199470","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1","inchi_key":"HKYXYLDUIXPRSO-JCTONOIOSA-N","NameAliasMer":"BRD-K13199470","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13205342","pert_iname":"BRD-K13205342","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCc3cnnn3CCCC1=O","inchi_key":"PBQVTRJHSYIUGU-JQVVWYNYSA-N","NameAliasMer":"BRD-K13205342","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13207999","pert_iname":"BRD-K13207999","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(on2)c3ccccc3)OCc4cn(CCCC1=O)nn4","inchi_key":"XYWPMUCHOREPKK-KHCICDEESA-N","NameAliasMer":"BRD-K13207999","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13217265","pert_iname":"BRD-K13217265","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"SSDPHNXAXFTDFA-IAYPMUAMSA-N","is_touchstone":0,"pubchem_cid":"49843441","NameAliasMer":"BRD-K13217265","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13226037","pert_iname":"BRD-K13226037","canonical_smiles":"C/C=C/c1cnc2O[C@@H](CN(C)Cc3ccc(F)cc3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"HWMHPCBKMVFHMO-JGGRACFLSA-N","is_touchstone":0,"pubchem_cid":"54625621","NameAliasMer":"BRD-K13226037","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13234528","pert_iname":"BRD-K13234528","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(CC3CCOCC3)CCCCN12)c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"CUZIWLSYIOFIPC-NHKHRBQYSA-N","NameAliasMer":"BRD-K13234528","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13245569","pert_iname":"BRD-K13245569","canonical_smiles":"CN1CCN(CC1)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@H]2N1CC1CC1","inchi_key":"BARBWXSVHSAMRQ-HJLMAQGISA-N","NameAliasMer":"BRD-K13245569","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13272610","pert_iname":"BRD-K13272610","canonical_smiles":"CN1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]12)C(=O)Nc1ccccc1","inchi_key":"FCBXOAREBJGYON-RLBLXZPPSA-N","NameAliasMer":"BRD-K13272610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13275849","pert_iname":"BRD-K13275849","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)C2CCC2)CC[C@@H]1NC(=O)CN1CCOCC1","inchi_key":"CARWJPWJJJMDHW-IXDOHACOSA-N","NameAliasMer":"BRD-K13275849","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13277629","pert_iname":"BRD-K13277629","canonical_smiles":"COC(=O)c1ccccc1NC(=O)CCCOc1cc(=O)n(C)c2ccccc12","inchi_key":"KQEADXFHFJZFID-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"20862034","chembl_id":"CHEMBL1734814","molregno":1115545,"PubChem_ID":20862034,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K13277629","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13299110","pert_iname":"BRD-K13299110","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1cccc(c1)C#N)C(=O)NCCN1CCCC1","inchi_key":"RNFNRXMTASYMQO-WHAQVLKXSA-N","NameAliasMer":"BRD-K13299110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13299591","pert_iname":"BRD-K13299591","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)C2CCC2)CC[C@H]1NC(=O)CN1CCOCC1","inchi_key":"CARWJPWJJJMDHW-BRWVUGGUSA-N","NameAliasMer":"BRD-K13299591","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13304927","pert_iname":"BRD-K13304927","canonical_smiles":"Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2C)[C@H](CO)O1","inchi_key":"NMMAJMJUDCVZMW-AABGKKOBSA-N","NameAliasMer":"BRD-K13304927","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13307254","pert_iname":"BRD-K13307254","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)Nc1cc(F)ccc1F","inchi_key":"TZMUHRKRDKHYRQ-ARNLJNQMSA-N","NameAliasMer":"BRD-K13307254","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13308287","pert_iname":"BRD-K13308287","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"XQVZVPLVZQHPJK-VHKBYXBQSA-N","NameAliasMer":"BRD-K13308287","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13318664","pert_iname":"BRD-K13318664","canonical_smiles":"CCOc1ccc(CCNC(=O)Cc2ccccc2)cc1OCC","inchi_key":"IPWRYXQFSNKXFQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138109","NameAliasMer":"BRD-K13318664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13324372","pert_iname":"BRD-K13324372","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3cccc(F)c3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","inchi_key":"KGYIFIZLZVXLPC-OSWQYVSFSA-N","NameAliasMer":"BRD-K13324372","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13346599","pert_iname":"BRD-K13346599","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)C)cc3C1=O","inchi_key":"DRBRVKGUSIXHOZ-SBZFUYPRSA-N","NameAliasMer":"BRD-K13346599","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13365737","pert_iname":"BRD-K13365737","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"DIBJIDYNEHVBAV-MSLUGGNCSA-N","NameAliasMer":"BRD-K13365737","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K13383838","pert_iname":"BRD-K13383838","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)C2CCOCC2)N1C(=O)CC1CC1","inchi_key":"QYZWQRPNUGRGMR-TZIWHRDSSA-N","NameAliasMer":"BRD-K13383838","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13400061","pert_iname":"BRD-K13400061","canonical_smiles":"CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"NYUANTAUILYKHE-FVJLSDCUSA-N","NameAliasMer":"BRD-K13400061","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13417398","pert_iname":"BRD-K13417398","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@H]([C@@H]1C(=O)N1CCCCC1)N2C(=O)c1ccccn1","inchi_key":"NNGWCWYYPXSIHJ-GDVKCFTOSA-N","NameAliasMer":"BRD-K13417398","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13418716","pert_iname":"BRD-K13418716","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(CC3CC3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","inchi_key":"MDBZRSBKDCCZHT-YVHKJVDXSA-N","NameAliasMer":"BRD-K13418716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13428252","pert_iname":"BRD-K13428252","canonical_smiles":"NCC[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@@H](CO)O1","inchi_key":"DUQQDWAUZUWJHX-DDTOSNHZSA-N","NameAliasMer":"BRD-K13428252","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13448237","pert_iname":"BRD-K13448237","canonical_smiles":"O[C@H]1CN[C@@H]2CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2COC1","inchi_key":"VINMFOKKSKWMTO-OKYOBFRVSA-N","NameAliasMer":"BRD-K13448237","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13464529","pert_iname":"BRD-K13464529","canonical_smiles":"COc1ccc(C#Cc2cnc3O[C@@H](CN(C)C(=O)CC4CC4)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","inchi_key":"DPWYORMJDFEMPA-UNVFRBQDSA-N","NameAliasMer":"BRD-K13464529","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13468108","pert_iname":"BRD-K13468108","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)Oc3ccc(NC(=O)NC4CCCCC4)cc3C1=O","inchi_key":"DRQNCGZLFKRWDU-FXRKCPOXSA-N","is_touchstone":0,"pubchem_cid":"54615666","NameAliasMer":"BRD-K13468108","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13489056","pert_iname":"BRD-K13489056","canonical_smiles":"COc1ccccc1CN1CC[C@H]2[C@@H]1c1cc(ccc1N[C@@H]2CO)-c1ccc(cc1)C(=O)N(C)C","inchi_key":"HBGBSAKVKNQWOX-KODFZCBSSA-N","NameAliasMer":"BRD-K13489056","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13498994","pert_iname":"BRD-K13498994","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CN1CCOCC1","inchi_key":"UGPRBZOFAYTTOL-XLNZFTOWSA-N","NameAliasMer":"BRD-K13498994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13499761","pert_iname":"BRD-K13499761","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3C(=O)N2C)O1","inchi_key":"QTFAPORQFWHYLC-XFQXTVEOSA-N","NameAliasMer":"BRD-K13499761","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13513398","pert_iname":"BRD-K13513398","canonical_smiles":"CC(C)c1cn(CC[C@@H]2CC[C@H](NC(=O)C3CC3)[C@H](CO)O2)nn1","inchi_key":"TWVDNKQJDYICCW-DZKIICNBSA-N","NameAliasMer":"BRD-K13513398","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13515789","pert_iname":"BRD-K13515789","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccsc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"XFTZCOPLMXQWPM-LGVUCKNBSA-N","NameAliasMer":"BRD-K13515789","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13517531","pert_iname":"BRD-K13517531","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4cccnc4)O[C@H]3CO)c2c1","inchi_key":"HQZJCXNXJWTAKA-DUCQWWKISA-N","NameAliasMer":"BRD-K13517531","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13528168","pert_iname":"BRD-K13528168","canonical_smiles":"CNCCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F","inchi_key":"OJLFFESELHQPKS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"10337209","NameAliasMer":"BRD-K13528168","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13529284","pert_iname":"BRD-K13529284","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CCN)O[C@H]1CO","inchi_key":"FUQFZQORNFVFMN-DFBGVHRSSA-N","NameAliasMer":"BRD-K13529284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13539834","pert_iname":"BRD-K13539834","canonical_smiles":"COCC(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO","inchi_key":"BHRCWANBCSKYFS-MGPQQGTHSA-N","NameAliasMer":"BRD-K13539834","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13542161","pert_iname":"BRD-K13542161","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)C1CCOCC1)c1ccc(cc1)-c1cccnc1","inchi_key":"WGGOFDUSRSVELN-FUDKSRODSA-N","NameAliasMer":"BRD-K13542161","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13544395","pert_iname":"BRD-K13544395","canonical_smiles":"COCC(=O)N1[C@H]([C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]12)C(=O)NCc1ccccc1","inchi_key":"DTBBLQRMWRNBOL-WWEWDKITSA-N","NameAliasMer":"BRD-K13544395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13558526","pert_iname":"BRD-K13558526","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCCCC2)C[C@H]3[C@@H]1Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34","inchi_key":"SGAJFFANPLXWDT-DBSKKGOSSA-N","NameAliasMer":"BRD-K13558526","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13559434","pert_iname":"BRD-K13559434","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cccc(F)c1)C[C@]31CCN(CC1)C(C)=O","inchi_key":"KMOMJLPASCAXGN-QHCPKHFHSA-N","NameAliasMer":"BRD-K13559434","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K13582094","pert_iname":"BRD-K13582094","canonical_smiles":"COc1ccc(cc1)C(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)Cc2ccccn2)c2ccccc12","inchi_key":"DGLFMVGGHBCJKX-CUYJMHBOSA-N","NameAliasMer":"BRD-K13582094","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13583181","pert_iname":"BRD-K13583181","canonical_smiles":"CN(C)C(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc23)[C@H](CO)O1","inchi_key":"HTNOASUNFPMBNX-UPSSIMKTSA-N","NameAliasMer":"BRD-K13583181","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13587575","pert_iname":"BRD-K13587575","canonical_smiles":"COc1cccc(CN(C)C[C@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@H]2C)[C@@H](C)CO)c1","inchi_key":"JYPGTBVWUBFVKL-DUELTEGESA-N","NameAliasMer":"BRD-K13587575","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13591554","pert_iname":"BRD-K13591554","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2ccncc2)C[C@H]1C","inchi_key":"RHXUULWZVSTJED-HHJKRLRDSA-N","NameAliasMer":"BRD-K13591554","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13604076","pert_iname":"BRD-K13604076","canonical_smiles":"COc1cccc(Nc2nc(NCCO)nc(n2)N3CCCC3)c1","inchi_key":"ZWMFEPYFXMGRTF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"23648022","chembl_id":"CHEMBL236482","molregno":398897,"PubChem_ID":23648022,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K13604076","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13614235","pert_iname":"BRD-K13614235","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@@H]2OCc3cn(CCCC(=O)N(C[C@H]2C)[C@@H](C)CO)nn3)c1","inchi_key":"YYALKDZNPSDWDC-FGSXEWAUSA-N","NameAliasMer":"BRD-K13614235","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13618800","pert_iname":"BRD-K13618800","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc3ccc(cc3CC1=O)N(C)C","inchi_key":"YDVGKUJDDDVPAV-KHCICDEESA-N","NameAliasMer":"BRD-K13618800","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13624944","pert_iname":"BRD-K13624944","canonical_smiles":"COCC(=O)N1CC[C@@]2(CC1)CN(Cc1ccccc1Cl)[C@@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"PGTSYWHDAVLXFN-QHCPKHFHSA-N","NameAliasMer":"BRD-K13624944","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13626437","pert_iname":"BRD-K13626437","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@@H](CCN)O[C@@H]1CO","inchi_key":"FUQFZQORNFVFMN-TUKIKUTGSA-N","NameAliasMer":"BRD-K13626437","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13626871","pert_iname":"BRD-K13626871","canonical_smiles":"CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@@H]12","inchi_key":"WWAGOAOIMIOBRQ-NLPWIYRPSA-N","NameAliasMer":"BRD-K13626871","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13633691","pert_iname":"BRD-K13633691","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C)C[C@H]1C","inchi_key":"DDFPKKGQTCCPIA-GLJUWKHASA-N","NameAliasMer":"BRD-K13633691","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13641963","pert_iname":"BRD-K13641963","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N[C@H]1C(=O)N1CCc2ccccc2C1","inchi_key":"PTLMKOUWIZIOMC-YQIMAOPZSA-N","is_touchstone":0,"pubchem_cid":"54662042","NameAliasMer":"BRD-K13641963","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13648511","pert_iname":"BRD-K13648511","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@@H]1C","inchi_key":"XLOJZIOISXYGBL-WOVHNISZSA-N","NameAliasMer":"BRD-K13648511","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13648806","pert_iname":"BRD-K13648806","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc4ccc(NC(=O)CCCCCC(=O)Nc5ccccc5N)cc4C1=O","inchi_key":"ZTQXGGITVIKSRM-VIPXIGFPSA-N","is_touchstone":0,"pubchem_cid":"44506174","NameAliasMer":"BRD-K13648806","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13649454","pert_iname":"BRD-K13649454","canonical_smiles":"C[C@@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1S(C)(=O)=O)c1ccccc1","inchi_key":"LURAPRBVZDLHCY-NPACWLSJSA-N","NameAliasMer":"BRD-K13649454","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13653700","pert_iname":"BRD-K13653700","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(F)cc2)Oc3cc(C#CC(C)(C)O)ccc3S1(=O)=O","inchi_key":"DFIFSWMEHHNDQD-UMEGOILYSA-N","NameAliasMer":"BRD-K13653700","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13660244","pert_iname":"BRD-K13660244","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"PRDAOTFPZPBVJB-GTNJKRJXSA-N","NameAliasMer":"BRD-K13660244","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13665914","pert_iname":"BRD-K13665914","canonical_smiles":"C(C1CCN(CC1)c2ncnc3sccc23)c4ccccc4","inchi_key":"AJQCKNBBHOVJGO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2100018","chembl_id":"CHEMBL1545677","molregno":969561,"PubChem_ID":2100018,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K13665914","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13667629","pert_iname":"BRD-K13667629","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H]2COc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C1=O","inchi_key":"TUUZOQPHVDGSNW-GEWUYGHSSA-N","NameAliasMer":"BRD-K13667629","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13673853","pert_iname":"BRD-K13673853","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1cccnc1","inchi_key":"GFTMAWDXPFZQQI-QNWVGRARSA-N","NameAliasMer":"BRD-K13673853","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13674694","pert_iname":"BRD-K13674694","canonical_smiles":"CC(C)C[C@@H]1COCc2cn(CC[C@H](C)C(=O)N1)nn2","inchi_key":"OTQITBZNUIGQCO-NWDGAFQWSA-N","NameAliasMer":"BRD-K13674694","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13679108","pert_iname":"BRD-K13679108","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"PBMGKXVNCBHHBJ-JDJCDPLLSA-N","is_touchstone":0,"pubchem_cid":"44617313","NameAliasMer":"BRD-K13679108","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13691358","pert_iname":"BRD-K13691358","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"SUQCIPRCFCPKOO-CPKADCMZSA-N","NameAliasMer":"BRD-K13691358","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13693445","pert_iname":"BRD-K13693445","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@H]2N(Cc2cccc(c2)-c2ccncc2)C1","inchi_key":"VMOCTUISBGPURH-ZJSPYRCASA-N","NameAliasMer":"BRD-K13693445","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13697129","pert_iname":"BRD-K13697129","canonical_smiles":"CN(C)c1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCCN4CCCCC4)O[C@@H]3CO)c2c1","inchi_key":"HWEAQBDEOFZYHR-GUBFDYSESA-N","NameAliasMer":"BRD-K13697129","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13701195","pert_iname":"BRD-K13701195","canonical_smiles":"OC[C@H]1[C@H]([C@@H](C#N)N1S(=O)(=O)Cc1ccccc1)c1ccccc1","inchi_key":"SEDZELNMUHOWSZ-SQNIBIBYSA-N","NameAliasMer":"BRD-K13701195","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13706246","pert_iname":"BRD-K13706246","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)Cc2ccncc2)CC[C@H]1NC(=O)C1CCC1","inchi_key":"CZXCLXHYAUMTPI-KURKYZTESA-N","NameAliasMer":"BRD-K13706246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13707774","pert_iname":"BRD-K13707774","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2ccc(F)cc2)c1","inchi_key":"DLQPGZNWCDDUSB-HOOSLVGPSA-N","NameAliasMer":"BRD-K13707774","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13714335","pert_iname":"BRD-K13714335","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)C1CCC1","inchi_key":"FNBLPFIHIJQMKK-STSQHVNTSA-N","NameAliasMer":"BRD-K13714335","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13719685","pert_iname":"BRD-K13719685","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O","inchi_key":"OBRGIGMGBKKHMR-SVMVAKDDSA-N","NameAliasMer":"BRD-K13719685","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13752834","pert_iname":"BRD-K13752834","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)S(=O)(=O)c1cccc(F)c1","inchi_key":"CLEQMQKIMXWXCD-OYRHQHFDSA-N","NameAliasMer":"BRD-K13752834","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13757679","pert_iname":"BRD-K13757679","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@H]2N(C1)C(=O)Cc1ccccc1","inchi_key":"JKLIXGQQXOXZKK-SSUZURRFSA-N","NameAliasMer":"BRD-K13757679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13759728","pert_iname":"BRD-K13759728","canonical_smiles":"CCCNC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H]1C)OC","inchi_key":"LVUSIZZVUUASSP-RZQQEMMASA-N","NameAliasMer":"BRD-K13759728","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13765840","pert_iname":"BRD-K13765840","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"DEGZSTUNWMGQCY-DRSNIGMVSA-N","NameAliasMer":"BRD-K13765840","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13774281","pert_iname":"BRD-K13774281","canonical_smiles":"CN1CCCCN2[C@H](CO)[C@H]([C@@H]2C1)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"DFXXWLCMZUFDSQ-BDTNDASRSA-N","NameAliasMer":"BRD-K13774281","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13779607","pert_iname":"BRD-K13779607","canonical_smiles":"COC(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)Nc2ccc(cc2)C(F)(F)F)C=C1","inchi_key":"PYGNPVIZRZQEAZ-MGPQQGTHSA-N","NameAliasMer":"BRD-K13779607","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13782405","pert_iname":"BRD-K13782405","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2C)O1","inchi_key":"AEYAMMVRWLJFNH-BURNTYAHSA-N","NameAliasMer":"BRD-K13782405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13794505","pert_iname":"BRD-K13794505","canonical_smiles":"CCn1nccc1C(=O)Nc2nc3ccccc3n2CCN4CCCCC4","inchi_key":"BWDUDGVXDSQFRF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1091784","chembl_id":"CHEMBL1440964","molregno":864848,"PubChem_ID":1091784,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K13794505","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13807179","pert_iname":"BRD-K13807179","canonical_smiles":"COc1cccc(c1)C(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)NCCCN4CCOCC4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"ADKYEMYUARXISC-MPYJOUPCSA-N","NameAliasMer":"BRD-K13807179","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13835847","pert_iname":"BRD-K13835847","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)NC(C)C","inchi_key":"CYXOTKWKLUXHGN-JKSBSHDWSA-N","NameAliasMer":"BRD-K13835847","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13839830","pert_iname":"BRD-K13839830","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@H](OC)[C@@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"KKWAEGUSNQIREC-GKADJBRLSA-N","NameAliasMer":"BRD-K13839830","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13842623","pert_iname":"BRD-K13842623","canonical_smiles":"Cc1csc(CNc2ncnc3ccc(cc23)c4ccccc4Cl)c1","inchi_key":"DWLQSAQGQVNVSU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142063","chembl_id":"CHEMBL1435151","molregno":859035,"PubChem_ID":44142063,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K13842623","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13848456","pert_iname":"BRD-K13848456","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"BANHLTBDTXCVOB-MBOIVZQGSA-N","NameAliasMer":"BRD-K13848456","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13860832","pert_iname":"BRD-K13860832","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)C=C[C@H]1NC(=O)c1cnccn1","inchi_key":"USGDOGGJJOICMT-XPNTWCBSSA-N","NameAliasMer":"BRD-K13860832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13868095","pert_iname":"BRD-K13868095","canonical_smiles":"CCC(=O)N1CC2(C1)[C@H]([C@@H](CO)N2CC1CCCC1)c1ccc(cc1)C=CC","inchi_key":"ZAVIOMULRGKDPY-HHLJKLJYSA-N","is_touchstone":0,"pubchem_cid":"60191977","NameAliasMer":"BRD-K13868095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13870698","pert_iname":"BRD-K13870698","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]([C@H]1C(O)=O)N2C(=O)c1cccnc1","inchi_key":"UZVKIEFCDOWORH-DBOLQNLKSA-N","NameAliasMer":"BRD-K13870698","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13872703","pert_iname":"BRD-K13872703","canonical_smiles":"OS(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(O)(=O)=O)N=C=S)N=C=S","inchi_key":"YSCNMFDFYJUPEF-OWOJBTEDSA-N","is_touchstone":0,"pubchem_cid":"5281951","chembl_id":"CHEMBL1162148","molregno":643687,"PubChem_ID":5281951,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K13872703","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13879491","pert_iname":"BRD-K13879491","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3ccccc3c2)OCc4cnnn4CCCC1=O","inchi_key":"KFMYUMLTCHBBFY-RNHFSVANSA-N","NameAliasMer":"BRD-K13879491","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13883913","pert_iname":"BRD-K13883913","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)Nc3nccs3)CC[C@@H]2N(Cc2cc(F)cc(F)c2)C1","inchi_key":"HLMLEGKKEQKEEG-ZSYWTGECSA-N","NameAliasMer":"BRD-K13883913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13891716","pert_iname":"BRD-K13891716","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4cc(F)ccc4F)O[C@@H]3CO)c2c1","inchi_key":"IELDZLYSVNRCSJ-RRZHCZHMSA-N","NameAliasMer":"BRD-K13891716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13896696","pert_iname":"BRD-K13896696","canonical_smiles":"CCN1[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCCOC","inchi_key":"JJLSIBFTWJLCMJ-MJUUVYJYSA-N","NameAliasMer":"BRD-K13896696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13898895","pert_iname":"BRD-K13898895","canonical_smiles":"CC(C)C#Cc1ccc2c(O[C@H](CN(C)C(=O)c3ccncc3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"YTUJKVHLLCOJEP-DCLXLUIPSA-N","NameAliasMer":"BRD-K13898895","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13942440","pert_iname":"BRD-K13942440","canonical_smiles":"COc1cccc(c1)C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N([C@H]1C#N)C(=O)c1ccccn1","inchi_key":"RQNIZPLHIPGYGU-GVAUOCQISA-N","NameAliasMer":"BRD-K13942440","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13943990","pert_iname":"BRD-K13943990","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C1=O","inchi_key":"LHPQGQHPHMSMSB-WYOWBBOASA-N","is_touchstone":0,"pubchem_cid":"44617198","NameAliasMer":"BRD-K13943990","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13944250","pert_iname":"BRD-K13944250","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H](C#N)N1C(=O)C1CC1)c1ccc(cc1)C#CC1(O)CCCC1","inchi_key":"PBPFKUQGSPUXQC-VAMGGRTRSA-N","NameAliasMer":"BRD-K13944250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13960193","pert_iname":"BRD-K13960193","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3CC1=O","inchi_key":"GJYWPGQZJRIMRE-TVMHKENRSA-N","is_touchstone":0,"pubchem_cid":"44507093","chembl_id":"CHEMBL2142524","molregno":1414475,"PubChem_ID":44507093,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K13960193","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13960684","pert_iname":"BRD-K13960684","canonical_smiles":"COc1cccc(c1)C(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)NCC(F)(F)F)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"RKECGHSSKXUWCJ-VCOUNFBDSA-N","NameAliasMer":"BRD-K13960684","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13969067","pert_iname":"BRD-K13969067","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"WCMOVSVGEGOMDB-UXGLMHHASA-N","NameAliasMer":"BRD-K13969067","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13982317","pert_iname":"BRD-K13982317","canonical_smiles":"CCCC(=O)N1CC[C@@]2(CC1)CN([C@@H](CO)c1c2c2ccc(OC)cc2n1C)C(C)=O","inchi_key":"LQHPTFMCEXWYJV-FQEVSTJZSA-N","NameAliasMer":"BRD-K13982317","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13983359","pert_iname":"BRD-K13983359","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(c2)-c2ccncc2)O1","inchi_key":"IQZRHVPMCXNVFS-CIXDGQAGSA-N","NameAliasMer":"BRD-K13983359","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13997553","pert_iname":"BRD-K13997553","canonical_smiles":"CCCNC(=O)N1[C@@H](CO)[C@@H]([C@H]1CNC(C)=O)c1ccc(cc1)C1=CCCC1","inchi_key":"LLORUJGLHNUMBM-QHAWAJNXSA-N","NameAliasMer":"BRD-K13997553","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13999467","pert_iname":"BRD-K13999467","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc3cc(C#Cc4ccccc4F)ccc3S1(=O)=O","inchi_key":"FRFGYBSWUNYCIP-VPYPWEPUSA-N","NameAliasMer":"BRD-K13999467","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14000735","pert_iname":"BRD-K14000735","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2F)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"PXFBSPNBWQCPHK-GNMOFYLKSA-N","is_touchstone":0,"pubchem_cid":"54620217","NameAliasMer":"BRD-K14000735","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14002526","pert_iname":"BRD-K14002526","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1cccc(F)c1)C(=O)NCC(F)(F)F","inchi_key":"WZDAFVZLMKVKDS-YMUVDJRFSA-N","NameAliasMer":"BRD-K14002526","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14020943","pert_iname":"BRD-K14020943","canonical_smiles":"C[C@@H](O)C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(CC3CCOCC3)C[C@H]12","inchi_key":"BFTPGHPTOTYTCQ-HVVFZDMJSA-N","is_touchstone":0,"pubchem_cid":"54669270","NameAliasMer":"BRD-K14020943","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14023438","pert_iname":"BRD-K14023438","canonical_smiles":"CCc1csc(n1)N1[C@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)C=CC","inchi_key":"SLFKQKCTISPXPS-MAOGIPSHSA-N","NameAliasMer":"BRD-K14023438","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14023656","pert_iname":"BRD-K14023656","canonical_smiles":"OC[C@H]1[C@@H]([C@H](C#N)N1c1nc(cs1)-c1ccccc1)c1ccc(cc1)C1=CCCC1","inchi_key":"YWUOOJZCEOJKLU-KMDXXIMOSA-N","is_touchstone":0,"pubchem_cid":"60183443","NameAliasMer":"BRD-K14023656","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14027855","pert_iname":"BRD-K14027855","canonical_smiles":"Oc1ccc(C=Cc2ccccc2F)c2cccnc12","inchi_key":"CEHLLIWABBUNLQ-BQYQJAHWSA-N","is_touchstone":0,"pubchem_cid":"53338820","NameAliasMer":"BRD-K14027855","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14030662","pert_iname":"BRD-K14030662","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCc3ccccc3F)O[C@@H]2COc2ccc(NC(=O)C3CCCCC3)cc2C1=O","inchi_key":"CEZHWMAQWNYMAY-BUALBWRZSA-N","NameAliasMer":"BRD-K14030662","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14031425","pert_iname":"BRD-K14031425","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1cccc(C)c1","inchi_key":"CXXKKGQDDQXONQ-LNWKWYTESA-N","NameAliasMer":"BRD-K14031425","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14055576","pert_iname":"BRD-K14055576","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)CC1CC1)c1ccc(cc1)C#Cc1cccc(F)c1","inchi_key":"KVYFFHXHDYUNDP-FXSPECFOSA-N","NameAliasMer":"BRD-K14055576","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14061746","pert_iname":"BRD-K14061746","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO","inchi_key":"IVUAVXPBXQRVFC-PMAPCBKXSA-N","NameAliasMer":"BRD-K14061746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14074563","pert_iname":"BRD-K14074563","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)C(=O)Nc1ccc(F)cc1","inchi_key":"WRRMNAWHQFUFNU-UBRQYEGLSA-N","NameAliasMer":"BRD-K14074563","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14078057","pert_iname":"BRD-K14078057","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"ZQNJSJYLLBSSCW-JIXXDEQJSA-N","NameAliasMer":"BRD-K14078057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14079892","pert_iname":"BRD-K14079892","canonical_smiles":"COCC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(Cc3ccncc3)C[C@H]12","inchi_key":"WBNOWOOYVTXOTG-UBFVSLLYSA-N","NameAliasMer":"BRD-K14079892","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14086402","pert_iname":"BRD-K14086402","canonical_smiles":"C(N1[C@H]2CNC[C@@H]1[C@@H]2c1ccc(cc1)-c1cccnc1)c1ccc2OCOc2c1","inchi_key":"MOWVSYWSPRYQKN-RMNGQBEXSA-N","is_touchstone":0,"pubchem_cid":"60185273","NameAliasMer":"BRD-K14086402","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14090520","pert_iname":"BRD-K14090520","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC3CCOCC3)CCCCN12)c1ccc(cc1)-c1cccnc1","inchi_key":"RJZMBPWJQGQEHM-CYXNTTPDSA-N","is_touchstone":0,"pubchem_cid":"54669314","NameAliasMer":"BRD-K14090520","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14095788","pert_iname":"BRD-K14095788","canonical_smiles":"C[C@H](O)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)Nc1ccccc1","inchi_key":"ONYAVZAYLWWDRV-ZZQRAECTSA-N","is_touchstone":0,"pubchem_cid":"54666700","NameAliasMer":"BRD-K14095788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14096157","pert_iname":"BRD-K14096157","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@@H]([C@H]1C(=O)N1CCOCC1)N2S(=O)(=O)c1ccccc1F","inchi_key":"YMYITTQDNPCSPN-LPNJYYIDSA-N","NameAliasMer":"BRD-K14096157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14121002","pert_iname":"BRD-K14121002","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)Oc3ncc(cc3C1=O)c4ccc(C#N)cc4","inchi_key":"JTLHUKUBYFYIPQ-GOHWNWGWSA-N","is_touchstone":0,"pubchem_cid":"54631092","NameAliasMer":"BRD-K14121002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14123146","pert_iname":"BRD-K14123146","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","inchi_key":"QARSUPNDRVVANH-YZZKKUAISA-N","NameAliasMer":"BRD-K14123146","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14127078","pert_iname":"BRD-K14127078","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)Oc4ccc(NC(=O)CCCN(C)C)cc4C1=O","inchi_key":"GRQQCURPJJKOPI-SEXOINJZSA-N","NameAliasMer":"BRD-K14127078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14131832","pert_iname":"BRD-K14131832","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O","inchi_key":"OBRGIGMGBKKHMR-SPEDKVCISA-N","NameAliasMer":"BRD-K14131832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14151426","pert_iname":"BRD-K14151426","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)cc1","inchi_key":"OPNJNCHASNUPJL-OKZBNKHCSA-N","NameAliasMer":"BRD-K14151426","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14159335","pert_iname":"BRD-K14159335","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCOCC2)CC[C@@H]1NC(=O)c1ccccn1","inchi_key":"QWCXAENNPFGWBU-DZKIICNBSA-N","NameAliasMer":"BRD-K14159335","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14161261","pert_iname":"BRD-K14161261","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2F)Oc3ncc(cc3C1=O)C4=CCCC4","inchi_key":"UPQGSBDKNNCSHF-WYEJZRMESA-N","NameAliasMer":"BRD-K14161261","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14169964","pert_iname":"BRD-K14169964","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)Nc1cc(F)ccc1F","inchi_key":"TZMUHRKRDKHYRQ-SONWIMMPSA-N","NameAliasMer":"BRD-K14169964","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14171663","pert_iname":"BRD-K14171663","canonical_smiles":"C(N(Cc1ccccc1)Cc2ccccc2)c3nnc(s3)c4cc5ccccc5[nH]4","inchi_key":"QHLWXFZKWJVYSD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142122","NameAliasMer":"BRD-K14171663","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14172822","pert_iname":"BRD-K14172822","canonical_smiles":"Cc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)C1CCCCC1","inchi_key":"BEAADIHJGAPFHC-BKFWDETESA-N","NameAliasMer":"BRD-K14172822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14187559","pert_iname":"BRD-K14187559","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1ccc2OCOc2c1","inchi_key":"IFTYRDLVJFCQIR-HOZJOUCCSA-N","is_touchstone":0,"pubchem_cid":"54632474","NameAliasMer":"BRD-K14187559","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14193256","pert_iname":"BRD-K14193256","canonical_smiles":"COc1ccccc1C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)C1CCC1","inchi_key":"NRAVNVUUWRMRFK-PBWSGDRGSA-N","NameAliasMer":"BRD-K14193256","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14196440","pert_iname":"BRD-K14196440","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N([C@H]1CNC(C)=O)C(=O)Cc1cccnc1","inchi_key":"NGLDGHULOYFZMR-LCESAQAWSA-N","NameAliasMer":"BRD-K14196440","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14199536","pert_iname":"BRD-K14199536","canonical_smiles":"CN1[C@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)-c1ccc(cc1)C#N)S(=O)(=O)c1ccc(C)cc1","inchi_key":"OCTPJBYCZHYWPY-XSBVVTFOSA-N","NameAliasMer":"BRD-K14199536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14200107","pert_iname":"BRD-K14200107","canonical_smiles":"COCC(=O)N1C[C@@]2(C1)CN([C@H](CO)c1c2c2ccc(OC)cc2n1C)S(C)(=O)=O","inchi_key":"SBUHFYFAKJYXSN-MRXNPFEDSA-N","NameAliasMer":"BRD-K14200107","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14203250","pert_iname":"BRD-K14203250","canonical_smiles":"C[C@H](O)C#Cc1cnc2O[C@@H](CN(C)C(=O)Cc3ccncc3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"XXZIILLLBOPLBY-XQQXVUDOSA-N","NameAliasMer":"BRD-K14203250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14206468","pert_iname":"BRD-K14206468","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)NC3CCCC3)CC[C@@H]2N(C1)C(=O)c1ccc2OCOc2c1","inchi_key":"JZHWTQAESVMWQB-LMVRJCEZSA-N","NameAliasMer":"BRD-K14206468","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14209633","pert_iname":"BRD-K14209633","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)Cc1cccnc1","inchi_key":"JHQFRDYLQMIJCM-IECBHUPTSA-N","NameAliasMer":"BRD-K14209633","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14212121","pert_iname":"BRD-K14212121","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc3ncc(cc3C1=O)c4cccnc4","inchi_key":"BUQVOPHSTBMFAQ-JXQFQVJHSA-N","NameAliasMer":"BRD-K14212121","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14213456","pert_iname":"BRD-K14213456","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@@H]2Oc3ncc(cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)c4cccc(c4)C(F)(F)F","inchi_key":"FBFURHXPUDEEJT-ANSQWYIGSA-N","NameAliasMer":"BRD-K14213456","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14214369","pert_iname":"BRD-K14214369","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCc3cnnn3CCCC1=O","inchi_key":"FSJQCDSATLDVBC-YVHKJVDXSA-N","NameAliasMer":"BRD-K14214369","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14215828","pert_iname":"BRD-K14215828","canonical_smiles":"CCNC(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)N[C@H](C)c4ccccc4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"YBRLGVDHYMUGPQ-MFHCRVQTSA-N","NameAliasMer":"BRD-K14215828","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14217854","pert_iname":"BRD-K14217854","canonical_smiles":"COc1cccc(CN2[C@H](CO)[C@@H](c3ccccc3)C22CN(C2)C(=O)C2CCCCC2)c1","inchi_key":"PFMWKVKHLLGSFC-JWQCQUIFSA-N","NameAliasMer":"BRD-K14217854","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14228330","pert_iname":"BRD-K14228330","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"BXWHKXPVJGEBOL-DQCZWYHMSA-N","NameAliasMer":"BRD-K14228330","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14230553","pert_iname":"BRD-K14230553","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc3ccc(NC(=O)C4CC4)cc3C1=O","inchi_key":"OTRZZVMKCVISTM-SRGWNRLKSA-N","NameAliasMer":"BRD-K14230553","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14245765","pert_iname":"BRD-K14245765","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C)C[C@H]12","inchi_key":"WJPROCFBRYRJTF-DSITVLBTSA-N","NameAliasMer":"BRD-K14245765","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14246967","pert_iname":"BRD-K14246967","canonical_smiles":"CN1[C@@H](CO)[C@@H]2[C@H]1CNc1ccccc21","inchi_key":"MIKIZKWFQLOEBP-WOPDTQHZSA-N","NameAliasMer":"BRD-K14246967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14255719","pert_iname":"BRD-K14255719","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1ccccc1OC","inchi_key":"ZWXQWYOEWBGKMN-SEXOINJZSA-N","NameAliasMer":"BRD-K14255719","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14261052","pert_iname":"BRD-K14261052","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NC2CCCCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)Nc5ccccc5F)cc34","inchi_key":"GAKFIKLLFOVZGV-BFAWKISMSA-N","NameAliasMer":"BRD-K14261052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14262667","pert_iname":"BRD-K14262667","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"KOLIFEMIJDNSLG-HHJKRLRDSA-N","NameAliasMer":"BRD-K14262667","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14263251","pert_iname":"BRD-K14263251","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2cccnc2)c1","inchi_key":"IERCBNABLGDWRK-XLNZFTOWSA-N","NameAliasMer":"BRD-K14263251","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14270862","pert_iname":"BRD-K14270862","canonical_smiles":"Fc1cccc2sc(NC(=O)c3cccs3)nc12","inchi_key":"MASADMYAERVUKE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2159213","chembl_id":"CHEMBL1899595","molregno":1240166,"PubChem_ID":2159213,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K14270862","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14270906","pert_iname":"BRD-K14270906","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"SWAMQWMVKYBBNH-BUEREQSYSA-N","NameAliasMer":"BRD-K14270906","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14295062","pert_iname":"BRD-K14295062","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)c2cnccn2)O[C@@H]1CO","inchi_key":"LUVVHBIYDBULDN-VDZJLULYSA-N","NameAliasMer":"BRD-K14295062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14302652","pert_iname":"BRD-K14302652","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)CC[C@H]12","inchi_key":"LOPBZILAZMWERO-IXGYBEARSA-N","NameAliasMer":"BRD-K14302652","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14302953","pert_iname":"BRD-K14302953","canonical_smiles":"CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(OC)cc4)c3=O)[C@@H]1N2CC1CC1","inchi_key":"ZKVVKUIGPSFRPG-LGKPFJOYSA-N","NameAliasMer":"BRD-K14302953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14307099","pert_iname":"BRD-K14307099","canonical_smiles":"COCC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2C(C)=O)c1ccc(cc1)-c1ccc(C)cc1","inchi_key":"JWPCYRSBUYJDNF-FYYLOGMGSA-N","NameAliasMer":"BRD-K14307099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14310250","pert_iname":"BRD-K14310250","canonical_smiles":"Cc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1cccc(c1)C#N","inchi_key":"BJJUXPOPPBAHSF-YXFZHOHLSA-N","NameAliasMer":"BRD-K14310250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14316227","pert_iname":"BRD-K14316227","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)NC(=O)CSc2nc3ccccc3s2","inchi_key":"MVPDHUMZJWGNIU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1299526","chembl_id":"CHEMBL1326616","molregno":750500,"PubChem_ID":1299526,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K14316227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14327282","pert_iname":"BRD-K14327282","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc3cc(C#CC4CCCC4)ccc3S1(=O)=O","inchi_key":"GVDJVSBPXRZCOM-IPVFLDMMSA-N","NameAliasMer":"BRD-K14327282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14328427","pert_iname":"BRD-K14328427","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc4c(NC(=O)c5ccc(cc5)c6nccs6)cccc4C1=O","inchi_key":"VNFHSOCFCOJQAS-MKVNITDJSA-N","is_touchstone":0,"pubchem_cid":"44498818","chembl_id":"CHEMBL3561949","molregno":1943700,"PubChem_ID":44498818,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K14328427","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14336497","pert_iname":"BRD-K14336497","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)C1CC1","inchi_key":"KUBNHDDGXKERLH-DWZYQQQCSA-N","NameAliasMer":"BRD-K14336497","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14340046","pert_iname":"BRD-K14340046","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"YWYDVFGOYOJBGO-QDMVCWPOSA-N","NameAliasMer":"BRD-K14340046","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14340219","pert_iname":"BRD-K14340219","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc3c(NC(=O)c4ccncc4)cccc3C1=O","inchi_key":"GQBJBCNAEKUCKM-SWYRRKHMSA-N","is_touchstone":0,"pubchem_cid":"44496217","chembl_id":"CHEMBL2138010","molregno":1409961,"PubChem_ID":44496217,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K14340219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14345135","pert_iname":"BRD-K14345135","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"SWAMQWMVKYBBNH-ISCCLHIJSA-N","NameAliasMer":"BRD-K14345135","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14346766","pert_iname":"BRD-K14346766","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCCCN3CCOCC3)O[C@@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"CJRLOTNMWBMMLN-BBVWWWHTSA-N","NameAliasMer":"BRD-K14346766","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14350179","pert_iname":"BRD-K14350179","canonical_smiles":"CC(C)[C@H]1COCn2nncc2CCCC(=O)N1","inchi_key":"YGTMSLYUXYIAPG-LLVKDONJSA-N","NameAliasMer":"BRD-K14350179","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14352739","pert_iname":"BRD-K14352739","canonical_smiles":"CCN(C[C@H]1[C@@H]([C@@H](CO)N1C(=O)C1CCC1)c1ccc(cc1)C=CC)C(=O)CC","inchi_key":"TZEUCKCBNOSTOD-OSKKVPDPSA-N","is_touchstone":0,"pubchem_cid":"54651465","NameAliasMer":"BRD-K14352739","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14355517","pert_iname":"BRD-K14355517","canonical_smiles":"Cc1c(c2ccccc2n1C)P(=S)(c1ccccc1)c1ccccc1","inchi_key":"WDONIORMRMFDPK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3989078","chembl_id":"CHEMBL1589741","molregno":1013625,"PubChem_ID":3989078,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K14355517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14356681","pert_iname":"BRD-K14356681","canonical_smiles":"CCCNC(=O)N1[C@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NC1CCC1","inchi_key":"BCMXGMGGSHUCMP-IQFVJIFQSA-N","NameAliasMer":"BRD-K14356681","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14356875","pert_iname":"BRD-K14356875","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H]2N[C@@H]1CN(C2)S(=O)(=O)c1cccc(Cl)c1","inchi_key":"JZIACXOUJWQWLN-LNWKWYTESA-N","NameAliasMer":"BRD-K14356875","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14357170","pert_iname":"BRD-K14357170","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@@H]2COc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2C1=O","inchi_key":"UWMJOJNRDSZDAZ-ZJSFRRNISA-N","NameAliasMer":"BRD-K14357170","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14363876","pert_iname":"BRD-K14363876","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"YZTWEKNKNNRJIX-WJQRCLFPSA-N","is_touchstone":0,"pubchem_cid":"54614987","NameAliasMer":"BRD-K14363876","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14370088","pert_iname":"BRD-K14370088","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C1=O","inchi_key":"BFYBBBSDVFDXJC-ZMROOPMESA-N","is_touchstone":0,"pubchem_cid":"44490904","NameAliasMer":"BRD-K14370088","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14374193","pert_iname":"BRD-K14374193","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"KBNILDCQMNAARZ-ANSQWYIGSA-N","NameAliasMer":"BRD-K14374193","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14378954","pert_iname":"BRD-K14378954","canonical_smiles":"COCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@@H]1C)OC","inchi_key":"YQOYUVQVCGNRJC-XHNVNVPESA-N","NameAliasMer":"BRD-K14378954","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14383710","pert_iname":"BRD-K14383710","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCC2)Oc3ncc(C#Cc4cccc(F)c4)cc3C1=O","inchi_key":"QJCUWZPLDSELBK-IZVMNLJQSA-N","is_touchstone":0,"pubchem_cid":"54620506","NameAliasMer":"BRD-K14383710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14385562","pert_iname":"BRD-K14385562","canonical_smiles":"COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2F)O1","inchi_key":"ZIIKQONHXRNGRF-MXSMSXNCSA-N","NameAliasMer":"BRD-K14385562","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14395166","pert_iname":"BRD-K14395166","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCCN3CCCCC3)CC[C@H]2N(C1)S(=O)(=O)c1ccccc1","inchi_key":"BTHNBOLPOQRYCE-SKWRMQMOSA-N","NameAliasMer":"BRD-K14395166","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14395638","pert_iname":"BRD-K14395638","canonical_smiles":"CC(=O)c1cccc(NC(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Br)c1","inchi_key":"FLHRFAHRPMGLLD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1297252","NameAliasMer":"BRD-K14395638","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14396276","pert_iname":"BRD-K14396276","canonical_smiles":"COCC#Cc1cnc2O[C@H](CN(C)C(=O)Nc3cc(F)ccc3F)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"SYMAGNSCDPNOSH-SEPYTNNBSA-N","NameAliasMer":"BRD-K14396276","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14408783","pert_iname":"BRD-K14408783","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CN2CCOCC2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"BANHLTBDTXCVOB-FXTDCYOPSA-N","NameAliasMer":"BRD-K14408783","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14409255","pert_iname":"BRD-K14409255","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc3ncc(cc3C1=O)c4cccc(C#N)c4","inchi_key":"JPQXACXLPZYWDI-XHNVNVPESA-N","NameAliasMer":"BRD-K14409255","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14413722","pert_iname":"BRD-K14413722","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cc(F)cc(F)c2)C=C[C@@H]1NC(=O)c1ccccn1","inchi_key":"UVJMALWFIRFJAR-ZIFCJYIRSA-N","NameAliasMer":"BRD-K14413722","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14415573","pert_iname":"BRD-K14415573","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1","inchi_key":"VIDGDBZXEWMIQL-CBQOVEMMSA-N","is_touchstone":0,"pubchem_cid":"54654554","NameAliasMer":"BRD-K14415573","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14417684","pert_iname":"BRD-K14417684","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCC3CC3)O[C@H]2COc2ccc(NC(=O)NC3CCCC3)cc2C1=O","inchi_key":"OPKRVFTXMKZUJR-RRPUWOKSSA-N","NameAliasMer":"BRD-K14417684","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14428604","pert_iname":"BRD-K14428604","canonical_smiles":"COCC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)Nc1ccccc1F","inchi_key":"JQIVWCFXIXDPKG-GIWBLDEGSA-N","NameAliasMer":"BRD-K14428604","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14433433","pert_iname":"BRD-K14433433","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"UVSCGJDGVAXROK-WKOYJDCPSA-N","NameAliasMer":"BRD-K14433433","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14437503","pert_iname":"BRD-K14437503","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@@H]2N[C@@H]1C(=O)N1CCCCC1","inchi_key":"XTBUFSZDYWNFLD-RDVACDIASA-N","NameAliasMer":"BRD-K14437503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14460076","pert_iname":"BRD-K14460076","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C","inchi_key":"BQPYXUUVDOUQTE-RZIGYZOXSA-N","NameAliasMer":"BRD-K14460076","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14471579","pert_iname":"BRD-K14471579","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CCCCN12)C(=O)NC1CCCC1)c1ccc(cc1)-c1cccnc1","inchi_key":"RPTGGNGSRVNLFR-SDHOMARFSA-N","NameAliasMer":"BRD-K14471579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14471942","pert_iname":"BRD-K14471942","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)C=C[C@@H]1NC(=O)c1cnccn1","inchi_key":"USGDOGGJJOICMT-FUPPJEDESA-N","is_touchstone":0,"pubchem_cid":"54638452","NameAliasMer":"BRD-K14471942","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14475668","pert_iname":"BRD-K14475668","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C1=O","inchi_key":"YNYUVEOCZHZCOQ-HOOSLVGPSA-N","is_touchstone":0,"pubchem_cid":"44489655","NameAliasMer":"BRD-K14475668","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14478589","pert_iname":"BRD-K14478589","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(Cc3cncnc3)CCCCN12)c1ccc(cc1)C#CC1(O)CCCC1","inchi_key":"XBLMBZLFERXHHT-NXCFDTQHSA-N","NameAliasMer":"BRD-K14478589","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14483137","pert_iname":"BRD-K14483137","canonical_smiles":"CN(C)CC(=O)N1[C@H](CO)[C@H](c2ccccc2)C11CN(CCC(F)(F)F)C1","inchi_key":"UKUPLVQGLJTKLT-WBVHZDCISA-N","NameAliasMer":"BRD-K14483137","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14487280","pert_iname":"BRD-K14487280","canonical_smiles":"CO[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"OIIKGOKDOCINHJ-LLGFUMIMSA-N","NameAliasMer":"BRD-K14487280","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14487375","pert_iname":"BRD-K14487375","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)N3CCCCC3)O[C@@H]2COc2ccc(NC(=O)c3cccs3)cc2C1=O","inchi_key":"IFOOEWPAOUEVPY-CZTZKLFOSA-N","NameAliasMer":"BRD-K14487375","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14487440","pert_iname":"BRD-K14487440","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(Cc3nccs3)C2)N1Cc1cccnc1","inchi_key":"QKRWTHOYIYWFOP-TZIWHRDSSA-N","NameAliasMer":"BRD-K14487440","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14489740","pert_iname":"BRD-K14489740","canonical_smiles":"CN1[C@@H](CO)[C@@H]2CCN([C@@H]2c2cc(Br)ccc12)C(=O)Cc1ccccc1","inchi_key":"CDWQQECEQQYKFS-LRQRDZAKSA-N","NameAliasMer":"BRD-K14489740","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14493775","pert_iname":"BRD-K14493775","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccsc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"ROXJHZXKWGUYER-KYTVRQNUSA-N","NameAliasMer":"BRD-K14493775","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14496573","pert_iname":"BRD-K14496573","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)NC[C@@H]1C","inchi_key":"JSRBXIHVEPNVJQ-PJSUUKDQSA-N","NameAliasMer":"BRD-K14496573","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14499901","pert_iname":"BRD-K14499901","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCC2)Oc3ncc(cc3C1=O)c4ccc(C)cc4","inchi_key":"HUDOXNPGJVTKHC-ISJBWFOZSA-N","is_touchstone":0,"pubchem_cid":"54631010","NameAliasMer":"BRD-K14499901","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14502067","pert_iname":"BRD-K14502067","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"WCMOVSVGEGOMDB-AVJFOWIRSA-N","NameAliasMer":"BRD-K14502067","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14503950","pert_iname":"BRD-K14503950","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C1=O","inchi_key":"CRQBJZYLFKMVFS-CTWZREHQSA-N","NameAliasMer":"BRD-K14503950","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14509209","pert_iname":"BRD-K14509209","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)C6CCOCC6)cc45","inchi_key":"AJGJMULVCJFZBU-HXCADUBKSA-N","NameAliasMer":"BRD-K14509209","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14518066","pert_iname":"BRD-K14518066","canonical_smiles":"C/C=C/c1ccc2c(O[C@@H](CN(C)C(=O)Nc3cccc(F)c3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"PICQTSXUFYQQHP-IYHQUHIRSA-N","NameAliasMer":"BRD-K14518066","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14533651","pert_iname":"BRD-K14533651","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","inchi_key":"WIJHLCNCWFONNF-JKSBSHDWSA-N","NameAliasMer":"BRD-K14533651","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14535500","pert_iname":"BRD-K14535500","canonical_smiles":"CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1ccccc1F)C(=O)N1CCOCC1","inchi_key":"WDBGCMALGZQRLR-FMARWTIOSA-N","NameAliasMer":"BRD-K14535500","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14538540","pert_iname":"BRD-K14538540","canonical_smiles":"O=C(Cc1ccncc1)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(C=Cc2ccccc2)cc1","inchi_key":"WOCRQZHTIDNKHB-SYOAQCMCSA-N","NameAliasMer":"BRD-K14538540","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14558018","pert_iname":"BRD-K14558018","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)Cc1cccnc1","inchi_key":"XXZJPGUPXRETOH-CJYOKPGZSA-N","NameAliasMer":"BRD-K14558018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14567384","pert_iname":"BRD-K14567384","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)CC1CC1)-c1ccccc1","inchi_key":"MBJPQUOUDOTXDS-ZEYPLWLESA-N","NameAliasMer":"BRD-K14567384","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14573341","pert_iname":"BRD-K14573341","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)NC4CCCCC4)cc23)[C@@H](CO)O1)c5ccccc5","inchi_key":"CGDALBMFLMENHX-FUICHHCXSA-N","NameAliasMer":"BRD-K14573341","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14593092","pert_iname":"BRD-K14593092","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C1=O","inchi_key":"LHPQGQHPHMSMSB-IAYPMUAMSA-N","is_touchstone":0,"pubchem_cid":"44617441","NameAliasMer":"BRD-K14593092","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14600622","pert_iname":"BRD-K14600622","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"SWAMQWMVKYBBNH-NOMHHCBYSA-N","NameAliasMer":"BRD-K14600622","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14602451","pert_iname":"BRD-K14602451","canonical_smiles":"COc1ccccc1c2ccc3c(O[C@H](CN(C)C(=O)c4cccnc4)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c2","inchi_key":"ZKVMCHGVVVSISB-XMERXJNXSA-N","NameAliasMer":"BRD-K14602451","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14611588","pert_iname":"BRD-K14611588","canonical_smiles":"COc1cccc(NC(=O)N2[C@H]3CNC[C@@H]2[C@@H]3c2ccc(C=CC)cc2)c1","inchi_key":"MTMZDUHOOXWDOG-UKTBEZCDSA-N","is_touchstone":0,"pubchem_cid":"60184854","NameAliasMer":"BRD-K14611588","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14622703","pert_iname":"BRD-K14622703","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N[C@@H]1C(=O)NCC1CC1","inchi_key":"GFSIQHCCTSVNND-XEYPJELSSA-N","NameAliasMer":"BRD-K14622703","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14628187","pert_iname":"BRD-K14628187","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CNCC(=O)N12)c1ccc(cc1)C1=CCCCC1","inchi_key":"MYPHLQNYTHZFLP-LMMKCTJWSA-N","is_touchstone":0,"pubchem_cid":"60189055","NameAliasMer":"BRD-K14628187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14631382","pert_iname":"BRD-K14631382","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)c1cnccn1)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"RBGWWDWZZPGPAM-XJUOHMSHSA-N","NameAliasMer":"BRD-K14631382","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14636731","pert_iname":"BRD-K14636731","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N(C[C@H]2C)[C@H](C)CO","inchi_key":"ZVGZXOHQIINXMB-LGVUCKNBSA-N","is_touchstone":0,"pubchem_cid":"44490782","NameAliasMer":"BRD-K14636731","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14649905","pert_iname":"BRD-K14649905","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Cc5ccncc5)cc34","inchi_key":"FBZDSUDTYUQYGJ-CRZMAGMNSA-N","NameAliasMer":"BRD-K14649905","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14652476","pert_iname":"BRD-K14652476","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccc2F)C[C@H]3[C@@H]1Oc4ccc(NC(=O)NC5CCCC5)cc34","inchi_key":"MSBIHNOYSLVJHR-YPLHNQGHSA-N","NameAliasMer":"BRD-K14652476","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14654869","pert_iname":"BRD-K14654869","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)C2CCC2)CC[C@@H]1NS(=O)(=O)Cc1ccccc1","inchi_key":"FGKXCNJDDMNFOM-QYZOEREBSA-N","NameAliasMer":"BRD-K14654869","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14659422","pert_iname":"BRD-K14659422","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@H]([C@@H]1C(=O)NC1Cc3ccccc3C1)N2C(=O)CC1CC1","inchi_key":"WBLJESZVKDDCFM-VFXZHPAVSA-N","NameAliasMer":"BRD-K14659422","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14666757","pert_iname":"BRD-K14666757","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3CC1=O","inchi_key":"STCNQGKHPZHYJD-NWDSAUNBSA-N","is_touchstone":0,"pubchem_cid":"44506647","chembl_id":"CHEMBL2355346","molregno":1532535,"PubChem_ID":44506647,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K14666757","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14678536","pert_iname":"BRD-K14678536","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc3ncc(cc3C1=O)c4cc5ccccc5o4","inchi_key":"CQNONDRQNRMLFE-CUMRGQLISA-N","NameAliasMer":"BRD-K14678536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14697199","pert_iname":"BRD-K14697199","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CCCCN12)C(=O)NC1CCCC1)c1ccc(cc1)-c1cccnc1","inchi_key":"RPTGGNGSRVNLFR-ISJGIBHGSA-N","NameAliasMer":"BRD-K14697199","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14704318","pert_iname":"BRD-K14704318","canonical_smiles":"Clc1cc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)ccc1Br","inchi_key":"FQTCYGRWFQPXID-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1283913","NameAliasMer":"BRD-K14704318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14711204","pert_iname":"BRD-K14711204","canonical_smiles":"CC(C)CC(O)(CC(C)C)c1cn(nn1)C(=O)N(c1ccccc1)c1ccccc1","inchi_key":"MCPPKRZJCSECPI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"50904528","NameAliasMer":"BRD-K14711204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14721042","pert_iname":"BRD-K14721042","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"DSHPDBIZJLDJKA-IECBHUPTSA-N","is_touchstone":0,"pubchem_cid":"44505889","NameAliasMer":"BRD-K14721042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14721343","pert_iname":"BRD-K14721343","canonical_smiles":"C/C=C/c1cnc2O[C@@H](CN(C)C(=O)Nc3ccc(cc3)C(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"IWGSBFJITLKYDC-FVVLMORVSA-N","is_touchstone":0,"pubchem_cid":"54627377","NameAliasMer":"BRD-K14721343","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14736141","pert_iname":"BRD-K14736141","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1ccccc1","inchi_key":"YLLZUOSUTCBCJJ-MEGFKASBSA-N","NameAliasMer":"BRD-K14736141","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14738608","pert_iname":"BRD-K14738608","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc3OCCCOc23)OCc4cnnn4CCCC1=O","inchi_key":"XBPVHNZVBFLVIV-ROKPMTFOSA-N","NameAliasMer":"BRD-K14738608","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14744524","pert_iname":"BRD-K14744524","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)OCc3cnnn3CCCC1=O","inchi_key":"AYVSZOBZIZEFEA-KNKQGSTJSA-N","NameAliasMer":"BRD-K14744524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14749055","pert_iname":"BRD-K14749055","canonical_smiles":"OC(c1cn(nn1)C(=O)N1CCc2ccccc2C1)(c1ccccc1)c1ccccc1","inchi_key":"OICNTSUOBOHUPB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"50904531","NameAliasMer":"BRD-K14749055","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14758616","pert_iname":"BRD-K14758616","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCc3ccccc3Cl)CC[C@H]2N(Cc2nccs2)C1","inchi_key":"VRNJYJIECLSBHX-BWPNAZKDSA-N","NameAliasMer":"BRD-K14758616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14768034","pert_iname":"BRD-K14768034","canonical_smiles":"CC(C)C[C@H]1COCc2cn(CC[C@@H](Cc3ccccc3)C(=O)N1)nn2","inchi_key":"PJFGCUVPYCUKFQ-ROUUACIJSA-N","NameAliasMer":"BRD-K14768034","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14768863","pert_iname":"BRD-K14768863","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)CC[C@@H]1NC(=O)CC1CC1","inchi_key":"QFAVGRCFIOJHOR-FGTMMUONSA-N","NameAliasMer":"BRD-K14768863","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14781269","pert_iname":"BRD-K14781269","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"NIQNUTWSSZLHED-PWTWFPBBSA-N","is_touchstone":0,"pubchem_cid":"54616742","NameAliasMer":"BRD-K14781269","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14783598","pert_iname":"BRD-K14783598","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CN(Cc4ccccc4Cl)C3)n(C)c2c1","inchi_key":"WPYCDOIBOMHXCH-LJQANCHMSA-N","NameAliasMer":"BRD-K14783598","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14787141","pert_iname":"BRD-K14787141","canonical_smiles":"COc1ccccc1CN1CC[C@@H]2[C@H]1c1cc(ccc1N[C@@H]2CO)C1=CCCCC1","inchi_key":"CZIWFSLKGNKQEK-NZJKTDFXSA-N","NameAliasMer":"BRD-K14787141","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14788918","pert_iname":"BRD-K14788918","canonical_smiles":"Oc1ccc(CCc2c(F)cccc2F)c2cccnc12","inchi_key":"YNILLUHNRZOTAV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338822","NameAliasMer":"BRD-K14788918","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14790374","pert_iname":"BRD-K14790374","canonical_smiles":"COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1","inchi_key":"RKZHAKBSCCRTSX-RXUISWLBSA-N","is_touchstone":0,"pubchem_cid":"6729038","NameAliasMer":"BRD-K14790374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14799717","pert_iname":"BRD-K14799717","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)C(=O)NC3CCCCC3)[C@H](C)CN([C@H](C)CO)C(=O)Cc2c1","inchi_key":"RCXZWUYRMIXVKB-UMEGOILYSA-N","NameAliasMer":"BRD-K14799717","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14801883","pert_iname":"BRD-K14801883","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)C4CC4)cc3CC1=O","inchi_key":"HSZCUBFTTZDVGX-UYPAYLBCSA-N","NameAliasMer":"BRD-K14801883","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14833463","pert_iname":"BRD-K14833463","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"GNLIZSFOCYRQDY-RYTUXRKISA-N","is_touchstone":0,"pubchem_cid":"44488849","NameAliasMer":"BRD-K14833463","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14842454","pert_iname":"BRD-K14842454","canonical_smiles":"CC(=O)Nc1ccc(cc1)/C(=N/NC(=O)C2CCCC2)/C","inchi_key":"VMSMDDNIQBHEBW-WOJGMQOQSA-N","is_touchstone":0,"pubchem_cid":"46948707","chembl_id":"CHEMBL2133214","molregno":1405165,"PubChem_ID":46948707,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K14842454","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14842933","pert_iname":"BRD-K14842933","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)S(=O)(=O)c1ccccc1","inchi_key":"GMPJODBFNFLBBI-YNCKODKJSA-N","NameAliasMer":"BRD-K14842933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14844214","pert_iname":"BRD-K14844214","canonical_smiles":"CC(C)CC#Cc1ccc2c(O[C@@H](CN(C)C(=O)c3cnccn3)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"ALBVOUUIQWHTKA-REHUZNOOSA-N","NameAliasMer":"BRD-K14844214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14844937","pert_iname":"BRD-K14844937","canonical_smiles":"CCc1c(ncc2[nH]c3cc(OC)c(OC)cc3c12)C(=O)OC","inchi_key":"GADIKQPUNWAMEB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"104999","NameAliasMer":"BRD-K14844937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14850613","pert_iname":"BRD-K14850613","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CCC(C)C)ccc3S(=O)(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"JVNQANUBSNFBGV-VHSZZVNMSA-N","NameAliasMer":"BRD-K14850613","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14854082","pert_iname":"BRD-K14854082","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1","inchi_key":"JDHZCDHPHAWVKT-LUKYLMHMSA-N","NameAliasMer":"BRD-K14854082","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14862006","pert_iname":"BRD-K14862006","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NC3CCCCC3)O[C@H]2COc2ccc(NS(C)(=O)=O)cc2C1=O","inchi_key":"VOOHCFNIWPJMMM-LMNJBCLMSA-N","NameAliasMer":"BRD-K14862006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14875361","pert_iname":"BRD-K14875361","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc4ccc(NC(=O)Cc5ccccc5)cc4C1=O","inchi_key":"PGWILGQCTOMTBZ-MWXNICTNSA-N","NameAliasMer":"BRD-K14875361","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14886982","pert_iname":"BRD-K14886982","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]2N(Cc2cccc(c2)-c2ccncc2)C1","inchi_key":"VMOCTUISBGPURH-KEVKATSASA-N","NameAliasMer":"BRD-K14886982","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14889526","pert_iname":"BRD-K14889526","canonical_smiles":"CCS(=O)(=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1ccncc1)C(=O)NCCOC","inchi_key":"HISLUEZGKSFRIL-QHCPKHFHSA-N","NameAliasMer":"BRD-K14889526","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14914284","pert_iname":"BRD-K14914284","canonical_smiles":"CSc1ccc(cc1)-c1cnc(s1)N1CCC(CC1)C(N)=O","inchi_key":"ZFIWZVVHNRUILB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46907676","chembl_id":"CHEMBL1712678","molregno":1093409,"PubChem_ID":46907676,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K14914284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14939371","pert_iname":"BRD-K14939371","canonical_smiles":"CC(=O)Nc1sc2CN(CCc2c1-c1nc2ccccc2s1)C(C)=O","inchi_key":"CVOBEMOTLSOHCL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338846","NameAliasMer":"BRD-K14939371","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14951088","pert_iname":"BRD-K14951088","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC1)S(C)(=O)=O)C(=O)c1cnccn1","inchi_key":"CJZRHNNVPHEALW-IBGZPJMESA-N","NameAliasMer":"BRD-K14951088","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14952621","pert_iname":"BRD-K14952621","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1","inchi_key":"WYRQMVCVXSYSKJ-MCIONIFRSA-N","NameAliasMer":"BRD-K14952621","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14958998","pert_iname":"BRD-K14958998","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C","inchi_key":"FGARXSMYVPQAMN-IMWIBFENSA-N","NameAliasMer":"BRD-K14958998","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14971087","pert_iname":"BRD-K14971087","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@H]2COc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2C1=O","inchi_key":"UWMJOJNRDSZDAZ-MFOYMVSRSA-N","NameAliasMer":"BRD-K14971087","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14974894","pert_iname":"BRD-K14974894","canonical_smiles":"OC[C@@H]1N[C@@H](C#N)[C@H]1c1ccc(cc1)C1=CCCCC1","inchi_key":"SIGXZWYEWAPHMA-YESZJQIVSA-N","NameAliasMer":"BRD-K14974894","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14975149","pert_iname":"BRD-K14975149","canonical_smiles":"O=C(OCC#CCSc1nnc(o1)-c1cccc2ccccc12)C1CCC1","inchi_key":"BRCGNKHUMRXIKW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44460126","chembl_id":"CHEMBL1270504","molregno":709747,"PubChem_ID":44460126,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K14975149","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14989056","pert_iname":"BRD-K14989056","canonical_smiles":"COc1ccc2c3c([C@H](CO)NC[C@]33CN(C3)C(=O)Nc3ccccc3F)n(C)c2c1","inchi_key":"GQZCUBFEWXUTQS-SFHVURJKSA-N","is_touchstone":0,"pubchem_cid":"60189994","NameAliasMer":"BRD-K14989056","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14989228","pert_iname":"BRD-K14989228","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCc3cn(CCCC1=O)nn3","inchi_key":"DGDOMSZWPVXBGZ-KNKQGSTJSA-N","NameAliasMer":"BRD-K14989228","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14990409","pert_iname":"BRD-K14990409","canonical_smiles":"C/C=C/c1cnc2O[C@@H](CN(C)Cc3cccc(c3)C(=O)O)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"FNIHZEFWPVWWQI-BULGAWEHSA-N","NameAliasMer":"BRD-K14990409","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14992578","pert_iname":"BRD-K14992578","canonical_smiles":"O=C1N[C@@H](COCc2cn(CC[C@@H]1Cc1ccccc1)nn2)c1ccccc1","inchi_key":"QTYAKTFIIZKPHO-CTNGQTDRSA-N","NameAliasMer":"BRD-K14992578","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14997413","pert_iname":"BRD-K14997413","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)OCc4cnnn4CCCC1=O","inchi_key":"CUSMSBFNEHNGNQ-AWVRMFGXSA-N","NameAliasMer":"BRD-K14997413","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15013036","pert_iname":"BRD-K15013036","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCc3ccccc3C2)C=C[C@@H]1NC(=O)C1CC1","inchi_key":"QCIRQJIZWMFOON-FHWLQOOXSA-N","NameAliasMer":"BRD-K15013036","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15014572","pert_iname":"BRD-K15014572","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CNc3ccccc23)N1C(=O)Cc1ccccn1","inchi_key":"SSAZKPRPAYUHJV-XYJFISCASA-N","NameAliasMer":"BRD-K15014572","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15023392","pert_iname":"BRD-K15023392","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1C(=O)Cc1cccnc1","inchi_key":"MVZYZZDTAGMQFB-PJIZGREPSA-N","NameAliasMer":"BRD-K15023392","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15028327","pert_iname":"BRD-K15028327","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(C[C@H]1C)S(=O)(=O)c1cn(C)cn1","inchi_key":"ZYJJQNOXPHIYRR-GUXCAODWSA-N","NameAliasMer":"BRD-K15028327","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15029638","pert_iname":"BRD-K15029638","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)C1CCOCC1)c1ccc(cc1)C#CCc1ccccc1","inchi_key":"OTPKLDQQMJMGEP-SLQPCKNISA-N","NameAliasMer":"BRD-K15029638","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15030062","pert_iname":"BRD-K15030062","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2Oc3c(cccc3C(=O)N(C[C@H]2C)[C@H](C)CO)N(C)C","inchi_key":"OMQHFJKBCUHLTI-PNCHPQGNSA-N","is_touchstone":0,"pubchem_cid":"44500461","NameAliasMer":"BRD-K15030062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15042749","pert_iname":"BRD-K15042749","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)S(=O)(=O)c1cn(C)cn1","inchi_key":"MNGSHUISMCUCGK-NGUCLKFSSA-N","NameAliasMer":"BRD-K15042749","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15050703","pert_iname":"BRD-K15050703","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C1=O","inchi_key":"CBAAPWVHONFTKW-DWLUSBQNSA-N","is_touchstone":0,"pubchem_cid":"54615109","chembl_id":"CHEMBL2355935","molregno":1533124,"PubChem_ID":54615109,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K15050703","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15054362","pert_iname":"BRD-K15054362","canonical_smiles":"Cc1csc(CNc2ncnc3ccc(cc23)c4cccnc4)c1","inchi_key":"KBCWMOGVCSMCGQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142066","chembl_id":"CHEMBL1408995","molregno":832879,"PubChem_ID":44142066,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K15054362","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15104539","pert_iname":"BRD-K15104539","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@@H]2COc2ccc(NC(=O)Nc3ccccc3F)cc2C1=O","inchi_key":"KLEFMXRWIUTPPC-FZBZCGEPSA-N","NameAliasMer":"BRD-K15104539","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15108654","pert_iname":"BRD-K15108654","canonical_smiles":"OC[C@@H]1[C@H]([C@@H](C#N)N1C(=O)c1cccnc1)c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"NFTCJLSEEOPUCW-SMIHKQSGSA-N","NameAliasMer":"BRD-K15108654","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15111910","pert_iname":"BRD-K15111910","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)C(=O)C1CCOCC1","inchi_key":"AJBUMCZTMHNJAQ-JKHIJQBDSA-N","NameAliasMer":"BRD-K15111910","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15126665","pert_iname":"BRD-K15126665","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2F)Oc3ncc(C#CCN(C)C)cc3C1=O","inchi_key":"VFKJMYCCVOFSSP-UMEGOILYSA-N","is_touchstone":0,"pubchem_cid":"54625244","NameAliasMer":"BRD-K15126665","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15142057","pert_iname":"BRD-K15142057","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)CC2CC2)[C@H](CO)O1","inchi_key":"VPHPWASIVZFRRJ-QRQLOZEOSA-N","NameAliasMer":"BRD-K15142057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15143651","pert_iname":"BRD-K15143651","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)c2ccccc2F)N1CC1CC1","inchi_key":"QHMZMKOJUGPHNS-NHCUHLMSSA-N","NameAliasMer":"BRD-K15143651","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15146741","pert_iname":"BRD-K15146741","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)CCN4CCOCC4)cc3CC1=O","inchi_key":"ZUUUVKJMPUIRPC-IWHLBADBSA-N","NameAliasMer":"BRD-K15146741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15160697","pert_iname":"BRD-K15160697","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)C[C@@H](CN(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N)c1ccccc1","inchi_key":"ZJDDJVCOZFKVQY-UOOXCUFBSA-N","NameAliasMer":"BRD-K15160697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15168329","pert_iname":"BRD-K15168329","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)Nc3cccc(Cl)c3)c3ccccc23)N1CC1CCOCC1","inchi_key":"SNUUNLITQQJOCW-YTFSRNRJSA-N","NameAliasMer":"BRD-K15168329","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15171837","pert_iname":"BRD-K15171837","canonical_smiles":"COCCNC(=O)C[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1","inchi_key":"LJTZBZLXVQJQJX-OAGGEKHMSA-N","NameAliasMer":"BRD-K15171837","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15172981","pert_iname":"BRD-K15172981","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C","inchi_key":"QARSUPNDRVVANH-IUKKYPGJSA-N","NameAliasMer":"BRD-K15172981","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15178090","pert_iname":"BRD-K15178090","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C","inchi_key":"DDFXZAACYDZOLE-AXHZCLLHSA-N","NameAliasMer":"BRD-K15178090","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15178935","pert_iname":"BRD-K15178935","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2nccs2)CC[C@@H]1NC(=O)CCN1CCCCC1","inchi_key":"IZCYNDJXNVTGPG-PMPSAXMXSA-N","NameAliasMer":"BRD-K15178935","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15179096","pert_iname":"BRD-K15179096","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)C)cc3C1=O","inchi_key":"DRBRVKGUSIXHOZ-AXMKBWGCSA-N","NameAliasMer":"BRD-K15179096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15181602","pert_iname":"BRD-K15181602","canonical_smiles":"CN(C)CCOc1ccc(CCN)cc1OCCN(C)C","inchi_key":"CSEHAAOKYRCVQS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707594","NameAliasMer":"BRD-K15181602","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15185037","pert_iname":"BRD-K15185037","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H]3O[C@@H](CC(=O)N4CCc5ccccc5C4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"HUCZTLCWVGQLCW-PFATUAPWSA-N","NameAliasMer":"BRD-K15185037","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15206810","pert_iname":"BRD-K15206810","canonical_smiles":"COc1cccc2c(NCc3ccccc3)nc(nc12)-n1c(N)nc2cc(Cl)c(Cl)cc12","inchi_key":"SLVXUWDZBQPZMP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"50918583","NameAliasMer":"BRD-K15206810","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15219339","pert_iname":"BRD-K15219339","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)C3CC3)cc2C1=O","inchi_key":"CJOIYZPSQGIVSU-PJIJBLCYSA-N","NameAliasMer":"BRD-K15219339","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15222491","pert_iname":"BRD-K15222491","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"QUGGTUJVTWBVOW-GSHUGGBRSA-N","NameAliasMer":"BRD-K15222491","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15224350","pert_iname":"BRD-K15224350","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(c2)C(=O)O)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"LTECXWQWCPQLLD-DUELTEGESA-N","NameAliasMer":"BRD-K15224350","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15226746","pert_iname":"BRD-K15226746","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2Cc1ccccc1F)-c1ccccc1","inchi_key":"FMBSMFPRTJDIMD-OPXMRZJTSA-N","NameAliasMer":"BRD-K15226746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15230829","pert_iname":"BRD-K15230829","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1","inchi_key":"JLPSQBARJGYMKN-KJNZLNQQSA-N","is_touchstone":0,"pubchem_cid":"54657936","NameAliasMer":"BRD-K15230829","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15232561","pert_iname":"BRD-K15232561","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N(CCC(F)(F)F)[C@H]1C(=O)N1CCOCC1","inchi_key":"FOQMOMHPOVABOQ-RMVXJAJNSA-N","NameAliasMer":"BRD-K15232561","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15233676","pert_iname":"BRD-K15233676","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"OANCONKVZGQSHB-HYHRRZRMSA-N","NameAliasMer":"BRD-K15233676","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15234288","pert_iname":"BRD-K15234288","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc3cc(ccc3S1(=O)=O)c4ccccc4","inchi_key":"PQKQYADLQUPHGU-ISCCLHIJSA-N","is_touchstone":0,"pubchem_cid":"54624543","NameAliasMer":"BRD-K15234288","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15234779","pert_iname":"BRD-K15234779","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3N(C)CCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"VRVGAAPGNIASDT-OHUGHZGNSA-N","NameAliasMer":"BRD-K15234779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15240833","pert_iname":"BRD-K15240833","canonical_smiles":"CC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C11CN(C1)S(=O)(=O)c1ccccc1","inchi_key":"MUKCLCVASPYAHJ-RBUKOAKNSA-N","NameAliasMer":"BRD-K15240833","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15241725","pert_iname":"BRD-K15241725","canonical_smiles":"COc1cc2CCN3C[C@@H](CC(C)C)[C@H](O)C[C@@H]3c2cc1OC","inchi_key":"WEQLWGNDNRARGE-DJIMGWMZSA-N","is_touchstone":0,"pubchem_cid":"14580381","chembl_id":"CHEMBL576222","molregno":580400,"PubChem_ID":14580381,"pref_name":"DIHYDROTETRABENAZINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K15241725","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15245489","pert_iname":"BRD-K15245489","canonical_smiles":"CCCC(=O)N1C[C@@]2(C1)CN([C@@H](CO)c1[nH]c3cc(OC)ccc3c21)S(=O)(=O)c1ccc(C)cc1","inchi_key":"FYGQAXXLYGAJET-QFIPXVFZSA-N","NameAliasMer":"BRD-K15245489","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15250199","pert_iname":"BRD-K15250199","canonical_smiles":"Clc1ccc(CSc2nnc(o2)c3ccncc3)c(Cl)c1","inchi_key":"OOXVVQWCARXVNF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"662619","chembl_id":"CHEMBL1341221","molregno":765105,"PubChem_ID":662619,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K15250199","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K15260875","pert_iname":"BRD-K15260875","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)O)C[C@H]2[C@@H]1Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23","inchi_key":"RRHNJWQDAKAZMZ-HUOQQOJOSA-N","NameAliasMer":"BRD-K15260875","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15262863","pert_iname":"BRD-K15262863","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N(CC2CC2)[C@@H]1CNS(C)(=O)=O","inchi_key":"FLKLBMGXETZBLX-QGZQEYEKSA-N","NameAliasMer":"BRD-K15262863","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15277331","pert_iname":"BRD-K15277331","canonical_smiles":"CCC(=O)N(C)C[C@H]1[C@@H]([C@@H](CO)N1C(=O)Cc1ccncc1)c1ccccc1","inchi_key":"IXIDSIIDBSZTEQ-JQVVWYNYSA-N","is_touchstone":0,"pubchem_cid":"54651461","NameAliasMer":"BRD-K15277331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15284276","pert_iname":"BRD-K15284276","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2CC1=O","inchi_key":"FLXUQCGQCREOKE-YGKZAACZSA-N","is_touchstone":0,"pubchem_cid":"44619975","NameAliasMer":"BRD-K15284276","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15293421","pert_iname":"BRD-K15293421","canonical_smiles":"CC(C)(C)[C@H](NC(=O)c1ccc(cc1)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C#N","inchi_key":"TYZKBBPMEDTMJM-XYJFISCASA-N","is_touchstone":0,"pubchem_cid":"46916206","chembl_id":"CHEMBL1531854","molregno":955738,"PubChem_ID":46916206,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K15293421","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15318079","pert_iname":"BRD-K15318079","canonical_smiles":"CCCNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)COC)cc23)[C@H](CO)O1","inchi_key":"ZWJVDCAUIXXXGX-NUADTHGBSA-N","NameAliasMer":"BRD-K15318079","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15328325","pert_iname":"BRD-K15328325","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"OANCONKVZGQSHB-SQQWPVGBSA-N","NameAliasMer":"BRD-K15328325","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15358569","pert_iname":"BRD-K15358569","canonical_smiles":"COCC(=O)N1[C@@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)C1=CCCCC1","inchi_key":"NSZKTJJQZYFHQH-WSTZPKSXSA-N","is_touchstone":0,"pubchem_cid":"54651002","NameAliasMer":"BRD-K15358569","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15377376","pert_iname":"BRD-K15377376","canonical_smiles":"O[C@H]1CN[C@@H]2CC[C@@H](CC(=O)Nc3nccs3)O[C@H]2COC1","inchi_key":"LPUMVFGYOYFXDR-YFKTTZPYSA-N","is_touchstone":0,"pubchem_cid":"54657908","NameAliasMer":"BRD-K15377376","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15380586","pert_iname":"BRD-K15380586","canonical_smiles":"COc1cccc(CN2C[C@]3(CCN(Cc4ccccn4)CC3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)c1","inchi_key":"DUCDUSXLFYQTSN-MUUNZHRXSA-N","NameAliasMer":"BRD-K15380586","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15384215","pert_iname":"BRD-K15384215","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@@H](CO)N([C@H]1CNC(C)=O)C(=O)Cc1cccnc1","inchi_key":"NGLDGHULOYFZMR-ZVACXPLFSA-N","NameAliasMer":"BRD-K15384215","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15389391","pert_iname":"BRD-K15389391","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)CC(F)(F)F)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"YLVWKLWKMUPGPR-YZZKKUAISA-N","NameAliasMer":"BRD-K15389391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15400899","pert_iname":"BRD-K15400899","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@H]2N(Cc2ccccn2)[C@H]1C(=O)NCCN1CCCCC1","inchi_key":"KUOHVPUFFVLNET-MYSJAJEPSA-N","NameAliasMer":"BRD-K15400899","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15410616","pert_iname":"BRD-K15410616","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)N3CCN(CC3)c3ccccc3)CC[C@H]2N(Cc2ccc(Oc3ccccc3)cc2)C1","inchi_key":"WFSMXLKWCXLDNK-RACJEYCXSA-N","is_touchstone":0,"pubchem_cid":"54658688","NameAliasMer":"BRD-K15410616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15414305","pert_iname":"BRD-K15414305","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34)[C@@H](CO)O2","inchi_key":"SYQUHMCSVCULSJ-CEDAICPMSA-N","NameAliasMer":"BRD-K15414305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15418616","pert_iname":"BRD-K15418616","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"PETXHQBGDUFNPW-FGSXEWAUSA-N","NameAliasMer":"BRD-K15418616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15419834","pert_iname":"BRD-K15419834","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(Cc3ccccc3F)CCCCN12)c1ccc(cc1)-c1cccc(c1)C#N","inchi_key":"VQSQQTWXMLMOML-SSBOKUKZSA-N","NameAliasMer":"BRD-K15419834","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15420741","pert_iname":"BRD-K15420741","canonical_smiles":"CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1N2Cc1ccccc1","inchi_key":"DPECORRGLVHITO-VLYJIQRVSA-N","NameAliasMer":"BRD-K15420741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15428056","pert_iname":"BRD-K15428056","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"DSHPDBIZJLDJKA-IMWIBFENSA-N","is_touchstone":0,"pubchem_cid":"44505243","NameAliasMer":"BRD-K15428056","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15440898","pert_iname":"BRD-K15440898","canonical_smiles":"CC(=NOC(=O)c1ccc(I)cc1)c1nccs1","inchi_key":"IVTPEBQGBIHMKX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46948701","NameAliasMer":"BRD-K15440898","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15453459","pert_iname":"BRD-K15453459","canonical_smiles":"COc1cccc(CNC(=O)c2cc3CN([C@@H](CCO)c3c(n2)-c2cccc(c2)-c2ccc(cc2)C#N)[S@@](=O)C(C)(C)C)c1","inchi_key":"PAVPSZKVOXNNCU-JCFUSDQVSA-N","NameAliasMer":"BRD-K15453459","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15457570","pert_iname":"BRD-K15457570","canonical_smiles":"CCCN1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]12)C(=O)Nc1nccs1","inchi_key":"FBORFXHKEDCJEC-RPHTVSPISA-N","NameAliasMer":"BRD-K15457570","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15460493","pert_iname":"BRD-K15460493","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]([C@@H]1C(O)=O)N2CC1CCCCC1","inchi_key":"CWPRWIPOMXTHMO-KZKAQZJJSA-N","NameAliasMer":"BRD-K15460493","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15464148","pert_iname":"BRD-K15464148","canonical_smiles":"OC[C@H]1N[C@H](C#N)[C@H]1c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"BQRBXGWYUGGWQF-GUDVDZBRSA-N","NameAliasMer":"BRD-K15464148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15466057","pert_iname":"BRD-K15466057","canonical_smiles":"COCC(=O)N1[C@@H](CO)[C@H]2[C@@H]1CN(C(=O)Nc1cc(F)ccc1F)c1ccccc21","inchi_key":"VUMKAXCAFCSXAP-CMKODMSKSA-N","NameAliasMer":"BRD-K15466057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15467014","pert_iname":"BRD-K15467014","canonical_smiles":"CN(C)CCCN1c2ccc(cc2CCc3cc(ccc13)[N+](=O)[O-])[N+](=O)[O-]","inchi_key":"MKXUVDRBPODBNG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"133407","chembl_id":"CHEMBL1555712","molregno":979596,"PubChem_ID":133407,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K15467014","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15475572","pert_iname":"BRD-K15475572","canonical_smiles":"O=C(NCc1ccccc1)c1cccc(c1)-n1sc2ccccc2c1=O","inchi_key":"OVZKCFIPHFFYBJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"16749997","chembl_id":"CHEMBL1411202","molregno":835086,"PubChem_ID":16749997,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K15475572","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15476875","pert_iname":"BRD-K15476875","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)NC5CCCCC5)O[C@@H]4CO)c3c2)cc1","inchi_key":"ATPIYVGDEBDNGC-JZEPBHRJSA-N","NameAliasMer":"BRD-K15476875","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15477190","pert_iname":"BRD-K15477190","canonical_smiles":"C[C@H](NC(=O)C[C@H]1O[C@@H](CO)[C@@H](NC(=O)Nc2ccc3OCOc3c2)C=C1)c1ccccc1","inchi_key":"UDMIDSQAUXVXMN-BCSOYYNPSA-N","NameAliasMer":"BRD-K15477190","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15478534","pert_iname":"BRD-K15478534","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@@H]2Oc3cc(ccc3S(=O)(=O)N(C[C@@H]2C)[C@@H](C)CO)C4=CCCC4","inchi_key":"UASLWQYOELVMOC-DYLHXGEVSA-N","is_touchstone":0,"pubchem_cid":"54630721","NameAliasMer":"BRD-K15478534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15485967","pert_iname":"BRD-K15485967","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)C[C@@H](OC)[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"KKWAEGUSNQIREC-PZMMLYQQSA-N","NameAliasMer":"BRD-K15485967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15489726","pert_iname":"BRD-K15489726","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc4cnnn4CCCC1=O","inchi_key":"GHLJLHKVBJDFKH-BPYKYCOYSA-N","NameAliasMer":"BRD-K15489726","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15502712","pert_iname":"BRD-K15502712","canonical_smiles":"C/C=C/c1cnc2O[C@H](CN(C)S(=O)(=O)c3cn(C)cn3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"KGPKEHLIXQTDQP-OMOWZKTISA-N","NameAliasMer":"BRD-K15502712","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15505145","pert_iname":"BRD-K15505145","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc4cn(CCCC1=O)nn4","inchi_key":"WYPGSQIBOYUSAK-DNRQZRRGSA-N","NameAliasMer":"BRD-K15505145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15507118","pert_iname":"BRD-K15507118","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"AMJJCKBOWHOXQT-IEGUWTFLSA-N","NameAliasMer":"BRD-K15507118","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15513102","pert_iname":"BRD-K15513102","canonical_smiles":"COc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1","inchi_key":"VRPVHEJOGHTQDQ-CWDLOFLHSA-N","NameAliasMer":"BRD-K15513102","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15513663","pert_iname":"BRD-K15513663","canonical_smiles":"CCCC#Cc1cnc2O[C@H](CN(C)S(=O)(=O)c3cccc(OC)c3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"LMGISOPGJGQDCH-UMEGOILYSA-N","NameAliasMer":"BRD-K15513663","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15524596","pert_iname":"BRD-K15524596","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C)C[C@]33CCN(CC3)C(=O)c3ccccc3F)n(C)c2c1","inchi_key":"APFPSBMNLBSISN-QFIPXVFZSA-N","is_touchstone":0,"pubchem_cid":"60187514","NameAliasMer":"BRD-K15524596","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15525241","pert_iname":"BRD-K15525241","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc3cc(C#CC4CC4)ccc3S1(=O)=O","inchi_key":"IKKPAINHCJPYFK-SWYRRKHMSA-N","is_touchstone":0,"pubchem_cid":"54625696","NameAliasMer":"BRD-K15525241","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15525634","pert_iname":"BRD-K15525634","canonical_smiles":"CN(C)CC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N[C@H]1C#N","inchi_key":"FYJCWMHGNJCWQV-ARFHVFGLSA-N","NameAliasMer":"BRD-K15525634","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15530151","pert_iname":"BRD-K15530151","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)[C@H]2CCCN2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"PIMBJQHAALXIRA-XMODGQSNSA-N","NameAliasMer":"BRD-K15530151","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15531302","pert_iname":"BRD-K15531302","canonical_smiles":"Fc1ccc(cc1)-c1ccc(cc1)[C@H]1[C@@H]2CNC[C@H]1N2S(=O)(=O)c1ccccc1","inchi_key":"XRNLWPODXOTNKN-NUNAXRQHSA-N","NameAliasMer":"BRD-K15531302","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15535200","pert_iname":"BRD-K15535200","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)NCc3ccc(F)cc3)CC[C@@H]2N(C1)C(=O)c1cnccn1","inchi_key":"AVCDQRNGDYLZTC-YXYSEUPNSA-N","NameAliasMer":"BRD-K15535200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15559773","pert_iname":"BRD-K15559773","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3ncc(cc3C1=O)c4ccccc4C","inchi_key":"JCOLJGTTWDEFNT-YZIHRLCOSA-N","is_touchstone":0,"pubchem_cid":"54625611","NameAliasMer":"BRD-K15559773","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15579005","pert_iname":"BRD-K15579005","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO","inchi_key":"OWPXWWCVMFAFIQ-NMMYMHLASA-N","NameAliasMer":"BRD-K15579005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15593941","pert_iname":"BRD-K15593941","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1cccnc1","inchi_key":"REQXYHQUJXPQQP-ARNLJNQMSA-N","NameAliasMer":"BRD-K15593941","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15594502","pert_iname":"BRD-K15594502","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)NC1CCCC1","inchi_key":"VNKVSVFDGMBXSL-QZNHQXDQSA-N","NameAliasMer":"BRD-K15594502","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15600521","pert_iname":"BRD-K15600521","canonical_smiles":"COc1cccc(c1)C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N[C@@H]1C#N","inchi_key":"XRGAKVKGJSFEJA-VAMGGRTRSA-N","NameAliasMer":"BRD-K15600521","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15619703","pert_iname":"BRD-K15619703","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCOCC2)Oc3cc(ccc3S1(=O)=O)c4cccnc4","inchi_key":"IXCMNLOSFSWDKI-DFIYOIEZSA-N","NameAliasMer":"BRD-K15619703","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15626512","pert_iname":"BRD-K15626512","canonical_smiles":"Cc1nc(sc1C)N1[C@H](CO)[C@H]([C@H]1C#N)c1ccccc1","inchi_key":"AVGQIEGBBUBHIP-KFWWJZLASA-N","NameAliasMer":"BRD-K15626512","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15627143","pert_iname":"BRD-K15627143","canonical_smiles":"CN1[C@@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)-c1ccccc1F)S(=O)(=O)c1cccc(C)c1","inchi_key":"RVAJSSWYGUKEHO-MZBJOSPHSA-N","NameAliasMer":"BRD-K15627143","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K15882173","pert_iname":"BRD-K15882173","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2Cc2cccnc2)c2ccccc12","inchi_key":"SHQNIKSLQGYNDM-SMIHKQSGSA-N","NameAliasMer":"BRD-K15882173","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K15935695","pert_iname":"BRD-K15935695","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)[C@@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-KRIDKZTMSA-N","is_touchstone":0,"pubchem_cid":"54649491","NameAliasMer":"BRD-K15935695","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K15950605","pert_iname":"BRD-K15950605","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"HPPNONYMLIWSNI-GRSOWLQASA-N","NameAliasMer":"BRD-K15950605","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K15989099","pert_iname":"BRD-K15989099","canonical_smiles":"COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1C(=O)C1CCCC1","inchi_key":"SEDOFMLHYRNKHQ-MYSJAJEPSA-N","NameAliasMer":"BRD-K15989099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15990364","pert_iname":"BRD-K15990364","canonical_smiles":"COc1cccc(c1)-c1ccc2[C@H]3[C@@H](Cn2c1=O)[C@H](CO)[C@H](N3C)C(=O)NCCN1CCCCC1","inchi_key":"AVDNHTGKAVTISS-HFOXQMJASA-N","NameAliasMer":"BRD-K15990364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15998522","pert_iname":"BRD-K15998522","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)Oc3ccc(NC(=O)CCCN(C)C)cc3C1=O","inchi_key":"INYWTFJFDLXYAH-UMTXDNHDSA-N","is_touchstone":0,"pubchem_cid":"44491778","NameAliasMer":"BRD-K15998522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16004461","pert_iname":"BRD-K16004461","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO","inchi_key":"BNYRIOADMGPGIR-PWHSHALESA-N","NameAliasMer":"BRD-K16004461","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16009699","pert_iname":"BRD-K16009699","canonical_smiles":"COc1ccccc1-c1ccc2[C@H]3[C@@H](Cn2c1=O)[C@H](CO)[C@H](N3S(C)(=O)=O)C(=O)NCC1CC1","inchi_key":"WJZKQLYLFQXOJV-HXHBTQRASA-N","NameAliasMer":"BRD-K16009699","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16010201","pert_iname":"BRD-K16010201","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"ZELRDESQNQXQCO-UNVFRBQDSA-N","NameAliasMer":"BRD-K16010201","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16026651","pert_iname":"BRD-K16026651","canonical_smiles":"COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1","inchi_key":"GYUGZRURJGTLND-SLYNCCJLSA-N","is_touchstone":0,"pubchem_cid":"54655756","NameAliasMer":"BRD-K16026651","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16026816","pert_iname":"BRD-K16026816","canonical_smiles":"CCNC[C@@H]1[C@@H]([C@H](CO)N1S(C)(=O)=O)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"IVSMRWMRBRIPIG-AABGKKOBSA-N","NameAliasMer":"BRD-K16026816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16030225","pert_iname":"BRD-K16030225","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)C5CCOCC5)cc34)[C@H](CO)O2","inchi_key":"FSAONXZLMNAVLZ-RYFPDZNGSA-N","NameAliasMer":"BRD-K16030225","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16034108","pert_iname":"BRD-K16034108","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)NCc3cccc(F)c3)CC[C@H]2N(C1)C(=O)c1ccncc1","inchi_key":"VWRSVZSWDSMGOW-KJJMTIBFSA-N","is_touchstone":0,"pubchem_cid":"54658105","NameAliasMer":"BRD-K16034108","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16046246","pert_iname":"BRD-K16046246","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@@H](C)Oc4ccc(NC(=O)c5ccncc5)cc4C1=O","inchi_key":"UHIMEEWAODCTDO-WANAZDAXSA-N","is_touchstone":0,"pubchem_cid":"44489706","NameAliasMer":"BRD-K16046246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16048293","pert_iname":"BRD-K16048293","canonical_smiles":"CC(C)NC(=O)N1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]12)C(=O)NC1CCC1","inchi_key":"LYKIZZQLQMQPAT-PJIZGREPSA-N","NameAliasMer":"BRD-K16048293","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16050964","pert_iname":"BRD-K16050964","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"JZEVKSWSVNZKOH-YDXRHMNESA-N","NameAliasMer":"BRD-K16050964","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16051505","pert_iname":"BRD-K16051505","canonical_smiles":"Cc1ccc(cc1)-c1csc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)n1","inchi_key":"KSBLOCODMPFZJK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"16253428","chembl_id":"CHEMBL1699880","molregno":1080611,"PubChem_ID":16253428,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K16051505","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16057611","pert_iname":"BRD-K16057611","canonical_smiles":"C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3ccc(cc3)N4CCCCC4=O)c5ccccc52)[Si](C)(C)F","inchi_key":"ACJXWVZLFCGAQD-OZJYBUQCSA-N","is_touchstone":0,"pubchem_cid":"23778539","NameAliasMer":"BRD-K16057611","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16063494","pert_iname":"BRD-K16063494","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cccnc2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34","inchi_key":"IMICHJYMUCZKDW-DFICYWPVSA-N","NameAliasMer":"BRD-K16063494","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16063772","pert_iname":"BRD-K16063772","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc2N[C@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)c1cccc(F)c1","inchi_key":"GERSETOIRBFUAZ-XSBVVTFOSA-N","NameAliasMer":"BRD-K16063772","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16068142","pert_iname":"BRD-K16068142","canonical_smiles":"CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"NYUANTAUILYKHE-WWMYMODYSA-N","NameAliasMer":"BRD-K16068142","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16074065","pert_iname":"BRD-K16074065","canonical_smiles":"CCCNC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)C1CCCCC1","inchi_key":"PSCGPEDQCGKLHW-WOJBJXKFSA-N","NameAliasMer":"BRD-K16074065","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16075454","pert_iname":"BRD-K16075454","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cc(F)ccc2F)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"UVPONYOZSFJNDG-UNMCOINBSA-N","NameAliasMer":"BRD-K16075454","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16079243","pert_iname":"BRD-K16079243","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCc3cnnn3CCCC1=O","inchi_key":"MESWQEBVROHANN-JQVVWYNYSA-N","NameAliasMer":"BRD-K16079243","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16097209","pert_iname":"BRD-K16097209","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(CC3)C(=O)Nc3ccccc3F)C(C)=O)n(C)c2c1","inchi_key":"ATPMKTNAYRSKDB-QHCPKHFHSA-N","NameAliasMer":"BRD-K16097209","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16106362","pert_iname":"BRD-K16106362","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CCN(Cc4ccncc4)CC3)n(C)c2c1","inchi_key":"CLHOJVGLQQELAX-HXUWFJFHSA-N","NameAliasMer":"BRD-K16106362","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16110862","pert_iname":"BRD-K16110862","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"RCQCJVVJEHACDL-JWZKTCGFSA-N","NameAliasMer":"BRD-K16110862","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16113530","pert_iname":"BRD-K16113530","canonical_smiles":"CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1Cc1ccccn1","inchi_key":"QLERNNCBDUJEFV-CJTFWIGWSA-N","NameAliasMer":"BRD-K16113530","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16117792","pert_iname":"BRD-K16117792","canonical_smiles":"CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1","inchi_key":"RQAOUBOGQGVTCU-DSKINZAPSA-N","NameAliasMer":"BRD-K16117792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16120913","pert_iname":"BRD-K16120913","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"DEGZSTUNWMGQCY-HYFFOGBASA-N","NameAliasMer":"BRD-K16120913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16121755","pert_iname":"BRD-K16121755","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@H]3[C@H](Oc4ccc(cc34)N(C)C)[C@H](CO)O2","inchi_key":"YXRWVZTUBKEEPU-ZNMLIKKZSA-N","NameAliasMer":"BRD-K16121755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16126971","pert_iname":"BRD-K16126971","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4cccc(F)c4)C[C@]33CCN(CC3)C(=O)Cc3ccccc3)n(C)c2c1","inchi_key":"ZEYNYJBCOWUZGX-LJAQVGFWSA-N","NameAliasMer":"BRD-K16126971","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16128171","pert_iname":"BRD-K16128171","canonical_smiles":"OC[C@H]1[C@H]([C@@H](C#N)N1C(=O)NC1CCCCC1)c1ccccc1C1=CCCCC1","inchi_key":"JUQJYDYSSKEAPO-VJBWXMMDSA-N","is_touchstone":0,"pubchem_cid":"60187989","NameAliasMer":"BRD-K16128171","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16136812","pert_iname":"BRD-K16136812","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc3cc(C#CC4CC4)ccc3S1(=O)=O","inchi_key":"VIOYSSVCFLGZJY-WYEJZRMESA-N","NameAliasMer":"BRD-K16136812","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16144417","pert_iname":"BRD-K16144417","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4ccccc4F)C[C@]33CCN(CC3)C(=O)C3CCOCC3)n(C)c2c1","inchi_key":"GGVQAARRTIEONC-MHZLTWQESA-N","NameAliasMer":"BRD-K16144417","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16149111","pert_iname":"BRD-K16149111","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)NC1CCCCC1","inchi_key":"HKWMFINTQGZZGE-ULGLWMGMSA-N","NameAliasMer":"BRD-K16149111","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16149503","pert_iname":"BRD-K16149503","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Cc5ccncc5)cc34","inchi_key":"FBZDSUDTYUQYGJ-GUAPPOABSA-N","NameAliasMer":"BRD-K16149503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16157799","pert_iname":"BRD-K16157799","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C)C[C@]31CCN(CC1)S(=O)(=O)c1cn(C)cn1","inchi_key":"RYBVUVRUGVCQGA-SFHVURJKSA-N","NameAliasMer":"BRD-K16157799","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16158586","pert_iname":"BRD-K16158586","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"SXLNUQFFJOVPKX-UDCNLSRBSA-N","NameAliasMer":"BRD-K16158586","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16172779","pert_iname":"BRD-K16172779","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H](C)NC[C@H]1C","inchi_key":"WWIWLTDSUPVNED-JLHGSKIFSA-N","NameAliasMer":"BRD-K16172779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16172814","pert_iname":"BRD-K16172814","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CNCC(=O)N12)c1ccc(cc1)-c1ccc(cc1)C#N","inchi_key":"OUKAGPBTRJAGIF-WSTZPKSXSA-N","NameAliasMer":"BRD-K16172814","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16173196","pert_iname":"BRD-K16173196","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"ZQNJSJYLLBSSCW-XJVVAVADSA-N","NameAliasMer":"BRD-K16173196","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16180117","pert_iname":"BRD-K16180117","canonical_smiles":"COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19","inchi_key":"IUBJJZDGPMLHDU-DFSPRCJXSA-N","is_touchstone":0,"pubchem_cid":"6729968","NameAliasMer":"BRD-K16180117","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16195716","pert_iname":"BRD-K16195716","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)c1cccc(F)c1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"QXMNWFOSYHIOCR-LDKAYQBLSA-N","NameAliasMer":"BRD-K16195716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16195900","pert_iname":"BRD-K16195900","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1","inchi_key":"OBZPPVVKYJWSJI-RAIGVLPGSA-N","NameAliasMer":"BRD-K16195900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16210823","pert_iname":"BRD-K16210823","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2C(=O)O)Oc3cc(ccc3S1(=O)=O)c4ccc(F)cc4","inchi_key":"KSASPYMRGHUFQD-ASHZAFPQSA-N","NameAliasMer":"BRD-K16210823","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16227029","pert_iname":"BRD-K16227029","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(=O)NCc3ccc(Cl)cc3)CC[C@H]2N(CC2CCCC2)C1","inchi_key":"CRLLQFKYKMFPBK-ODAXIHTASA-N","is_touchstone":0,"pubchem_cid":"60189280","NameAliasMer":"BRD-K16227029","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16229712","pert_iname":"BRD-K16229712","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"SNXQORXMPHKSCQ-UDCNLSRBSA-N","NameAliasMer":"BRD-K16229712","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16244298","pert_iname":"BRD-K16244298","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](OC)[C@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"KBGVHZBKJITMSF-DYCPSGBQSA-N","NameAliasMer":"BRD-K16244298","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16254782","pert_iname":"BRD-K16254782","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)S(C)(=O)=O","inchi_key":"IMRBVWRRZLZKRA-SBHAEUEKSA-N","NameAliasMer":"BRD-K16254782","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16255194","pert_iname":"BRD-K16255194","canonical_smiles":"COc1ccc(cc1)C(=O)Nc1ccc2OC[C@@H]3O[C@@H](CC(=O)NCC4CC4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"IGRBOWQNYYEHHT-VTZPFEBOSA-N","NameAliasMer":"BRD-K16255194","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K16257721","pert_iname":"BRD-K16257721","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NCCc2ccncc2)O[C@H]1CO","inchi_key":"SKMIIEGWSYGYOW-NRSPTQNISA-N","NameAliasMer":"BRD-K16257721","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K16300438","pert_iname":"BRD-K16300438","canonical_smiles":"COc1ccc(NC2=C(NC(=O)C)C(=O)c3ccccc3C2=O)cc1","inchi_key":"DTQUQPAEYFZXBX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4919237","chembl_id":"CHEMBL1598312","molregno":1022196,"PubChem_ID":4919237,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K16300438","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K16309743","pert_iname":"BRD-K16309743","canonical_smiles":"COc1ccccc1CN2CCN(Cc3cccnc3)CC2","inchi_key":"UQJRNDWLQKGINJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"876559","NameAliasMer":"BRD-K16309743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16318272","pert_iname":"BRD-K16318272","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC2CCOCC2)CC1)C(=O)Nc1ccc(F)cc1","inchi_key":"GVJSQBJXEXIZTI-SANMLTNESA-N","NameAliasMer":"BRD-K16318272","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16323731","pert_iname":"BRD-K16323731","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc3OCOc3c2)O1","inchi_key":"QICYWJCDSALLPT-YXTQBTIXSA-N","NameAliasMer":"BRD-K16323731","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16329066","pert_iname":"BRD-K16329066","canonical_smiles":"Fc1ccccc1-c1ccc(cc1)[C@H]1[C@H]2CN(Cc3ccccn3)C[C@@H]1N2","inchi_key":"FDHHHBRZAAIRJQ-JKHIJQBDSA-N","is_touchstone":0,"pubchem_cid":"60185130","NameAliasMer":"BRD-K16329066","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16331350","pert_iname":"BRD-K16331350","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)[C@@H](CN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N)OC","inchi_key":"YDHXSWOLXDIZHC-GUNTVATQSA-N","NameAliasMer":"BRD-K16331350","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16331660","pert_iname":"BRD-K16331660","canonical_smiles":"COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CC(F)(F)F)C4=O)c6ccccc6C2=O","inchi_key":"GXXRYUSAEABPFY-DITALETJSA-N","is_touchstone":0,"pubchem_cid":"23891545","NameAliasMer":"BRD-K16331660","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16332856","pert_iname":"BRD-K16332856","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cc(F)ccc2F)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"JRAPIMFHFBSUKE-BJSMQDGRSA-N","NameAliasMer":"BRD-K16332856","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K16344244","pert_iname":"BRD-K16344244","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO","inchi_key":"IVUAVXPBXQRVFC-BSRJHKFKSA-N","NameAliasMer":"BRD-K16344244","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16346331","pert_iname":"BRD-K16346331","canonical_smiles":"CCOc1ccccc1C(=O)Oc2c(c(C)nn2c3ccccc3)S(=O)(=O)c4ccc(C)cc4","inchi_key":"VTWDXACUUMBIDM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2218860","chembl_id":"CHEMBL1315435","molregno":739319,"PubChem_ID":2218860,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K16346331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16347954","pert_iname":"BRD-K16347954","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]([C@@H]1C(=O)N1CCOCC1)N2C(=O)c1ccncc1","inchi_key":"COTUBAWVYSPTNF-IQFVJIFQSA-N","NameAliasMer":"BRD-K16347954","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16348047","pert_iname":"BRD-K16348047","canonical_smiles":"COc1cccc(CNC(=O)c2cc3CN([C@H](CCO)c3c(n2)-c2cccc(c2)-c2ccc(cc2)C#N)[S@](=O)C(C)(C)C)c1","inchi_key":"PAVPSZKVOXNNCU-VRESAINUSA-N","NameAliasMer":"BRD-K16348047","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16358524","pert_iname":"BRD-K16358524","canonical_smiles":"COc1c(ccc2OC(C)(C)C=Cc12)C(=O)C=Cc1ccccc1","inchi_key":"QQWYBWNEILZOKI-PKNBQFBNSA-N","is_touchstone":0,"pubchem_cid":"50897562","NameAliasMer":"BRD-K16358524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16360094","pert_iname":"BRD-K16360094","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"ULSHRNFHFOMVNH-WCPDHXNLSA-N","is_touchstone":0,"pubchem_cid":"44619967","NameAliasMer":"BRD-K16360094","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16370162","pert_iname":"BRD-K16370162","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3CC1=O","inchi_key":"QYOWCAGNJDGPGP-TXAHVWHTSA-N","NameAliasMer":"BRD-K16370162","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16372954","pert_iname":"BRD-K16372954","canonical_smiles":"CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"SLHJHGLJXJFOQY-OPYAIIAOSA-N","NameAliasMer":"BRD-K16372954","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16376056","pert_iname":"BRD-K16376056","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccnc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"IERISQUFPFVSDP-UZINWLIJSA-N","is_touchstone":0,"pubchem_cid":"54620416","NameAliasMer":"BRD-K16376056","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16383683","pert_iname":"BRD-K16383683","canonical_smiles":"CCS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"NXTMWYCSTWYSIE-SBHAEUEKSA-N","NameAliasMer":"BRD-K16383683","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16399103","pert_iname":"BRD-K16399103","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCN(C)C)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"IEBNCDQMHLDDBS-ISJBWFOZSA-N","NameAliasMer":"BRD-K16399103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16401691","pert_iname":"BRD-K16401691","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]2COc2ccc(NC(=O)c3cnccn3)cc2C1=O","inchi_key":"KUAQBUHJEIVZQC-QUURXOELSA-N","NameAliasMer":"BRD-K16401691","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16410418","pert_iname":"BRD-K16410418","canonical_smiles":"CN(C)c1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccc(Oc5ccccc5)cc4)O[C@H]3CO)c2c1","inchi_key":"MRJCPWMBHXTRFB-HGAMEBRSSA-N","is_touchstone":0,"pubchem_cid":"54646219","NameAliasMer":"BRD-K16410418","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16413530","pert_iname":"BRD-K16413530","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@H](CO)N([C@@H]1C#N)C(=O)NC1CCCCC1","inchi_key":"UEJLJRRJJUOYFY-SGNDLWITSA-N","NameAliasMer":"BRD-K16413530","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16421840","pert_iname":"BRD-K16421840","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@@H](OC)[C@@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"KKWAEGUSNQIREC-GBKCLDHKSA-N","NameAliasMer":"BRD-K16421840","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16422757","pert_iname":"BRD-K16422757","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)NCCc3ccccc3)CC[C@@H]2N(Cc2ccc(Cl)cc2)C1","inchi_key":"CXJRMLHIKXWLHJ-FQUZAXHOSA-N","NameAliasMer":"BRD-K16422757","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16425314","pert_iname":"BRD-K16425314","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@H]([C@@H]1C(=O)NCc1ccc(F)cc1)N2C(=O)Cc1ccccn1","inchi_key":"URFCUUZYVKRCRT-VFXZHPAVSA-N","NameAliasMer":"BRD-K16425314","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16425675","pert_iname":"BRD-K16425675","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(C=Cc2ccccc2)cc1","inchi_key":"UASFQLKFJHZRHO-AHKRDWFPSA-N","NameAliasMer":"BRD-K16425675","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16434151","pert_iname":"BRD-K16434151","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]2COc2ccc(NC(=O)c3cccc(F)c3)cc2C1=O","inchi_key":"BSKZHQCAOYVBFU-HYZYYIOASA-N","NameAliasMer":"BRD-K16434151","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16436767","pert_iname":"BRD-K16436767","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@@H](C)CCCCO[C@H](CN(C)CC4CCCCC4)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2","inchi_key":"HIKKVCQPDRGGEN-WMVXZGOPSA-N","is_touchstone":0,"pubchem_cid":"44619176","NameAliasMer":"BRD-K16436767","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16464815","pert_iname":"BRD-K16464815","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](C)CCCCO[C@H](CN(C)CC4CC4)[C@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1","inchi_key":"NRXGVPPIKRTMIX-PWRUDQNKSA-N","is_touchstone":0,"pubchem_cid":"54615076","NameAliasMer":"BRD-K16464815","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16466792","pert_iname":"BRD-K16466792","canonical_smiles":"COc1cccc(c1)C(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"ADKYEMYUARXISC-OROMBRFGSA-N","NameAliasMer":"BRD-K16466792","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K16472441","pert_iname":"BRD-K16472441","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H]2COc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","inchi_key":"VDMGESCZGFUZFC-RSEQLOHWSA-N","NameAliasMer":"BRD-K16472441","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16479870","pert_iname":"BRD-K16479870","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc3cc(C#CC4CCCC4)ccc3S1(=O)=O","inchi_key":"CROBQSVNIOLQSN-OWOAZTCBSA-N","is_touchstone":0,"pubchem_cid":"54619161","NameAliasMer":"BRD-K16479870","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16480639","pert_iname":"BRD-K16480639","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)Oc3ncc(C#Cc4cccnc4)cc3C1=O","inchi_key":"QUERDMQYNZTGQF-OHUGHZGNSA-N","NameAliasMer":"BRD-K16480639","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16481946","pert_iname":"BRD-K16481946","canonical_smiles":"CCCNC(=O)N1C[C@]2(CN(C2)C(=O)Cc2cccnc2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO","inchi_key":"DPDWIGHHXKQASU-NRFANRHFSA-N","NameAliasMer":"BRD-K16481946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16483711","pert_iname":"BRD-K16483711","canonical_smiles":"CCCNC(=O)N1C[C@]2(CN(C2)C(=O)c2cnccn2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO","inchi_key":"LBKLLFCFXJVMTQ-IBGZPJMESA-N","NameAliasMer":"BRD-K16483711","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16503119","pert_iname":"BRD-K16503119","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"WSZNVWRQIODTEG-FHAGJXEFSA-N","is_touchstone":0,"pubchem_cid":"54631042","NameAliasMer":"BRD-K16503119","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16506419","pert_iname":"BRD-K16506419","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","inchi_key":"IMTXHMNNEPVREU-MRUHUIDDSA-N","NameAliasMer":"BRD-K16506419","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16506804","pert_iname":"BRD-K16506804","canonical_smiles":"CN(C)c1ccc2O[C@H]3[C@H](C[C@H](CC(=O)N4CCc5ccccc5C4)O[C@H]3CO)c2c1","inchi_key":"QQFBCVYCCQBHCE-ASASOQJESA-N","NameAliasMer":"BRD-K16506804","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16512302","pert_iname":"BRD-K16512302","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@@H]2N([C@@H]1C(=O)NCC(F)(F)F)C(=O)C1CC1","inchi_key":"HYHGLNWEXAHCEQ-AZHAFVHUSA-N","NameAliasMer":"BRD-K16512302","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16514883","pert_iname":"BRD-K16514883","canonical_smiles":"CO[C@H](CN(C)C(=O)Nc1ccc(Cl)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO","inchi_key":"REZGKQRSIIUNQT-IUKKYPGJSA-N","NameAliasMer":"BRD-K16514883","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16533918","pert_iname":"BRD-K16533918","canonical_smiles":"COc1ccccc1NC(=O)N1[C@@H](CO)[C@H]([C@@H]1C#N)c1ccccc1","inchi_key":"MOIIHOSYSQGYMW-BQFCYCMXSA-N","NameAliasMer":"BRD-K16533918","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16535949","pert_iname":"BRD-K16535949","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"WCMOVSVGEGOMDB-ZUVQJFRASA-N","is_touchstone":0,"pubchem_cid":"44488211","NameAliasMer":"BRD-K16535949","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16539011","pert_iname":"BRD-K16539011","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"OISGRMDYSXSLAB-YDGZCJQPSA-N","NameAliasMer":"BRD-K16539011","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16541732","pert_iname":"BRD-K16541732","canonical_smiles":"COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5ccc(cc5)N6CCOC6=O)c7ccccc73","inchi_key":"CABDNGHWHLNZPZ-ROOVVSHOSA-N","is_touchstone":0,"pubchem_cid":"23777756","NameAliasMer":"BRD-K16541732","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16552772","pert_iname":"BRD-K16552772","canonical_smiles":"CS(=O)(=O)N1C[C@H]2[C@@H]([C@H](CO)N2C(=O)C1)c1ccc(Br)cc1","inchi_key":"CWJBQADCDQSGJH-OBJOEFQTSA-N","NameAliasMer":"BRD-K16552772","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16561280","pert_iname":"BRD-K16561280","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)c3ccncc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"TYGOPRMPKRHVEQ-IDCDSMMUSA-N","NameAliasMer":"BRD-K16561280","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16561564","pert_iname":"BRD-K16561564","canonical_smiles":"CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"BBROUNWBLSFMDY-YPCDYVTLSA-N","NameAliasMer":"BRD-K16561564","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16563572","pert_iname":"BRD-K16563572","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Nc4ccccc4)cc3CC1=O","inchi_key":"RRTIWHGSFRWPSK-DKGMKSHISA-N","is_touchstone":0,"pubchem_cid":"44617325","NameAliasMer":"BRD-K16563572","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16567490","pert_iname":"BRD-K16567490","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"INVIOEDNEQSFGP-YPCDYVTLSA-N","is_touchstone":0,"pubchem_cid":"46903556","chembl_id":"CHEMBL2145201","molregno":1417152,"PubChem_ID":46903556,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K16567490","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16588281","pert_iname":"BRD-K16588281","canonical_smiles":"COc1ccc(C[C@H]2CCn3cc(COC[C@@H](NC2=O)c2ccccc2)nn3)cc1","inchi_key":"ULAPSIWOROLXDY-DENIHFKCSA-N","NameAliasMer":"BRD-K16588281","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16604360","pert_iname":"BRD-K16604360","canonical_smiles":"CCCN1CCc2cc(O)cc-3c2[C@H]1Cc4ccc(O)c(O)c43","inchi_key":"HLRBSTGXOFUEHW-OAHLLOKOSA-N","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-K16604360","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16605233","pert_iname":"BRD-K16605233","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"QSJJIXXWPSYZRO-STRKUORWSA-N","NameAliasMer":"BRD-K16605233","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16619158","pert_iname":"BRD-K16619158","canonical_smiles":"CO[C@H](C(=O)N(C)C[C@H]1OCc2ccccc2-c3c(C(=O)N(C[C@@H]1C)[C@H](C)CO)n(C)c4ccccc34)c5ccccc5","inchi_key":"ZXKFKEACMTVYCV-UXQGJJPQSA-N","NameAliasMer":"BRD-K16619158","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16621373","pert_iname":"BRD-K16621373","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1)C[C@]31CN(C1)C(=O)Nc1cccc(F)c1","inchi_key":"UAWCDJXFBGAITD-VWLOTQADSA-N","NameAliasMer":"BRD-K16621373","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16625384","pert_iname":"BRD-K16625384","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"NFIXFXCEHGPRBV-UETOGOEVSA-N","is_touchstone":0,"pubchem_cid":"44493807","NameAliasMer":"BRD-K16625384","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16633334","pert_iname":"BRD-K16633334","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)C[C@H](OC)[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"KKWAEGUSNQIREC-RCUFNAHASA-N","NameAliasMer":"BRD-K16633334","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16636143","pert_iname":"BRD-K16636143","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"ZQAIRSWGSLNDJM-DRSNIGMVSA-N","NameAliasMer":"BRD-K16636143","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16643204","pert_iname":"BRD-K16643204","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(CC3)C(=O)Nc3cccc(F)c3)C(=O)CN3CCOCC3)n(C)c2c1","inchi_key":"ZPTMAJCPZVQQQA-AREMUKBSSA-N","NameAliasMer":"BRD-K16643204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16663346","pert_iname":"BRD-K16663346","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@H]1[C@H](CO)N2[C@@H]1CNCC2=O","inchi_key":"FNXSKSRVFULQKU-WSTZPKSXSA-N","NameAliasMer":"BRD-K16663346","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16667431","pert_iname":"BRD-K16667431","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N([C@H]1C#N)S(C)(=O)=O","inchi_key":"DINYZOMRIFESDL-ZCNNSNEGSA-N","NameAliasMer":"BRD-K16667431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16670827","pert_iname":"BRD-K16670827","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@H]2C)[C@@H](C)CO)nn3)c(OC)c1","inchi_key":"DZDKJIRUSJXCKT-IEGUWTFLSA-N","NameAliasMer":"BRD-K16670827","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16671107","pert_iname":"BRD-K16671107","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)N3CCN(C)CC3)OCc4cnnn4CCCC1=O","inchi_key":"LMWGPKORGYIWNW-XLGIIRLISA-N","NameAliasMer":"BRD-K16671107","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16673836","pert_iname":"BRD-K16673836","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc2N[C@H](CO)[C@@H]3CCN(Cc4nccs4)[C@@H]3c2c1","inchi_key":"KJPRLQVAZHXAED-KWOQKUFVSA-N","NameAliasMer":"BRD-K16673836","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16698502","pert_iname":"BRD-K16698502","canonical_smiles":"COC(=O)c1ccc(CN2C[C@H]3[C@H]([C@H](CO)N3C(=O)C2)c2ccc(cc2)-c2cccnc2)cc1","inchi_key":"UKHLHKFXXKIOBA-KYPHJKQUSA-N","NameAliasMer":"BRD-K16698502","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16704189","pert_iname":"BRD-K16704189","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(Cc3ccccc3)nn2)CC[C@@H]1NC(=O)Nc1cccc(Cl)c1","inchi_key":"QIJBHKKZJCMHEO-VJBWXMMDSA-N","NameAliasMer":"BRD-K16704189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16705018","pert_iname":"BRD-K16705018","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(NS(=O)(=O)C)cc34)[C@H](CO)O2","inchi_key":"LHGLZDQGJZRLBC-PFSLXQJOSA-N","NameAliasMer":"BRD-K16705018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16714380","pert_iname":"BRD-K16714380","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)c1cccnc1","inchi_key":"DILHJWACXDWAEF-NXMSCROESA-N","is_touchstone":0,"pubchem_cid":"54631319","NameAliasMer":"BRD-K16714380","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16717061","pert_iname":"BRD-K16717061","canonical_smiles":"CCCC#Cc1cnc2O[C@@H](CN(C)C(=O)Nc3cccc(F)c3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"QSIOMQGNLKPVMQ-IMWIBFENSA-N","is_touchstone":0,"pubchem_cid":"54619060","NameAliasMer":"BRD-K16717061","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16724492","pert_iname":"BRD-K16724492","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(c2)-c2ccncc2)O1","inchi_key":"IQZRHVPMCXNVFS-KMPDWKOJSA-N","NameAliasMer":"BRD-K16724492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16741885","pert_iname":"BRD-K16741885","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2c(C)noc2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"KKDNYDXSJAWXCE-GNBJCERTSA-N","NameAliasMer":"BRD-K16741885","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16752617","pert_iname":"BRD-K16752617","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2ccccc2)CC[C@@H]1NC(=O)C1CC1","inchi_key":"SOYBDXBXTZOLGY-HRCADAONSA-N","is_touchstone":0,"pubchem_cid":"54638218","NameAliasMer":"BRD-K16752617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16752930","pert_iname":"BRD-K16752930","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)CN(C)C)c1","inchi_key":"REUNTGUOEHKOBZ-NPPFBWRTSA-N","NameAliasMer":"BRD-K16752930","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16769896","pert_iname":"BRD-K16769896","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(cc2)N3CCN(C)CC3)OCc4cnnn4CCCC1=O","inchi_key":"MSGDIDWYZNYHQU-XLGIIRLISA-N","NameAliasMer":"BRD-K16769896","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16769902","pert_iname":"BRD-K16769902","canonical_smiles":"CCS(=O)(=O)N1C[C@@]2(C1)CN([C@@H](CO)c1[nH]c3cc(OC)ccc3c21)C(=O)c1ccc(F)cc1","inchi_key":"NSLDSLPHAKJPDW-FQEVSTJZSA-N","is_touchstone":0,"pubchem_cid":"60189733","NameAliasMer":"BRD-K16769902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16772343","pert_iname":"BRD-K16772343","canonical_smiles":"CCCNC(=O)N1[C@@H](CO)[C@@H]2[C@H]1CN(C(=O)C1CCC1)c1ccccc21","inchi_key":"BTEIESVCZNJFAA-SQNIBIBYSA-N","NameAliasMer":"BRD-K16772343","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16775575","pert_iname":"BRD-K16775575","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H]3O[C@@H](CC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"IJWLFSVDDGQQHF-USUFHLAHSA-N","NameAliasMer":"BRD-K16775575","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16778485","pert_iname":"BRD-K16778485","canonical_smiles":"CCNC(=O)c1cc2CN([C@@H](CCO)c2c(n1)-c1cccc(c1)-c1cccc(c1)C(=O)N(C)C)[S@@](=O)C(C)(C)C","inchi_key":"TYBSUWGSJMEJTO-YKPJRVAWSA-N","NameAliasMer":"BRD-K16778485","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16782389","pert_iname":"BRD-K16782389","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)NCc3ccc4OCOc4c3)CC[C@H]12","inchi_key":"HNAQDDNENYJUKU-QIRSKFFZSA-N","is_touchstone":0,"pubchem_cid":"54657812","NameAliasMer":"BRD-K16782389","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16782770","pert_iname":"BRD-K16782770","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCc2ccccc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"WERZBRNJFLNQTM-KMQHBQLASA-N","NameAliasMer":"BRD-K16782770","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16792691","pert_iname":"BRD-K16792691","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc23)[C@@H](CO)O1","inchi_key":"HTNOASUNFPMBNX-ZLLBNUPZSA-N","NameAliasMer":"BRD-K16792691","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16794723","pert_iname":"BRD-K16794723","canonical_smiles":"CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]1N2CC1CC1","inchi_key":"JAONLNNFEYMMMA-MJUUVYJYSA-N","NameAliasMer":"BRD-K16794723","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16796151","pert_iname":"BRD-K16796151","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc2N[C@@H](CO)[C@@H]3CCN([C@@H]3c2c1)S(=O)(=O)c1cn(C)cn1","inchi_key":"NJEYAPCCJXRFPD-APTRMMRNSA-N","NameAliasMer":"BRD-K16796151","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16811158","pert_iname":"BRD-K16811158","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO","inchi_key":"SFUGSXPFEQWGAS-AOHZZOSCSA-N","NameAliasMer":"BRD-K16811158","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16813995","pert_iname":"BRD-K16813995","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)[C@@H](CN(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N)OC","inchi_key":"YDHXSWOLXDIZHC-VCWCBOTFSA-N","NameAliasMer":"BRD-K16813995","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16826857","pert_iname":"BRD-K16826857","canonical_smiles":"COc1cccc(c1)C(=O)Nc1ccc2OC[C@@H]3O[C@@H](CC(=O)N[C@@H](C)c4ccccc4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"KKBQXMRWHWJYOH-RJDKQQFKSA-N","is_touchstone":0,"pubchem_cid":"54654676","NameAliasMer":"BRD-K16826857","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16827616","pert_iname":"BRD-K16827616","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1CC[C@H]2[C@@H]1c1cc(ccc1N(C)[C@@H]2CO)-c1ccc(F)cc1","inchi_key":"PQJWBSIFBZYFSG-DNRSQYFGSA-N","is_touchstone":0,"pubchem_cid":"54664993","chembl_id":"CHEMBL2357936","molregno":1535125,"PubChem_ID":54664993,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K16827616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16827660","pert_iname":"BRD-K16827660","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(C(=O)c3ccc4OCOc4c3)c3ccccc23)N1C(=O)CC1CC1","inchi_key":"JXUIDYBNAPLZHZ-PWHSHALESA-N","NameAliasMer":"BRD-K16827660","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16838397","pert_iname":"BRD-K16838397","canonical_smiles":"COc1cccc(c1)C(=O)N1C[C@H]2[C@H]([C@H](CO)N2Cc2ccccc2Cl)c2ccccc12","inchi_key":"WOAUBZGAPTUEMV-CCDWMCETSA-N","NameAliasMer":"BRD-K16838397","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16897811","pert_iname":"BRD-K16897811","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CC1CC1)C[C@]31CN(C1)C(=O)c1ccc(F)cc1","inchi_key":"MXMKKVOZZZVICE-QFIPXVFZSA-N","NameAliasMer":"BRD-K16897811","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16910145","pert_iname":"BRD-K16910145","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)NCCOC)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"RVSYYJUWHXUHRD-SZVBFZGTSA-N","NameAliasMer":"BRD-K16910145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16912444","pert_iname":"BRD-K16912444","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc4c(NC(=O)Nc5cccc6ccccc56)cccc4C1=O","inchi_key":"LDFNDVLWJVMLLU-ULIDOWHDSA-N","NameAliasMer":"BRD-K16912444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16914190","pert_iname":"BRD-K16914190","canonical_smiles":"COc1ccc(cc1)-c1ccc2N(C)[C@@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)Nc1ccccc1OC","inchi_key":"QRXKWOGYJQUWPZ-NKPLSRDGSA-N","NameAliasMer":"BRD-K16914190","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16925239","pert_iname":"BRD-K16925239","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(c2)C(F)(F)F)C[C@H]1C","inchi_key":"KOOKBFWCLZTKPR-XMERXJNXSA-N","NameAliasMer":"BRD-K16925239","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16925374","pert_iname":"BRD-K16925374","canonical_smiles":"CC(=O)Nc1ccc(NS(=O)(=O)C)cc1","inchi_key":"BIDKKAWNPIIKKV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"458876","chembl_id":"CHEMBL1333584","molregno":757468,"PubChem_ID":458876,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K16925374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16930585","pert_iname":"BRD-K16930585","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)NC[C@]31CCN(CC1)C(=O)Nc1ccccc1F","inchi_key":"OXQZMUJXCMJBAQ-HXUWFJFHSA-N","NameAliasMer":"BRD-K16930585","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K16969565","pert_iname":"BRD-K16969565","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"HPUYAVSHZWULCP-GCOVDLRRSA-N","NameAliasMer":"BRD-K16969565","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K16971439","pert_iname":"BRD-K16971439","canonical_smiles":"CS(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1ccccc1","inchi_key":"PJULWIACZWVPPT-PIIMJCKOSA-N","NameAliasMer":"BRD-K16971439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16974571","pert_iname":"BRD-K16974571","canonical_smiles":"COc1ccc(cc1)-c1cn(CC[C@@H]2CC[C@@H](NC(=O)CCN3CCCCC3)[C@@H](CO)O2)nn1","inchi_key":"CTEVGNUGMCZMIF-WMTXJRDZSA-N","NameAliasMer":"BRD-K16974571","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K16980601","pert_iname":"BRD-K16980601","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCc3ccccc3F)O[C@@H]2COc2ccc(NC(=O)C3CCCCC3)cc2C1=O","inchi_key":"CEZHWMAQWNYMAY-GEWUYGHSSA-N","NameAliasMer":"BRD-K16980601","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K16995194","pert_iname":"BRD-K16995194","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3CC1=O","inchi_key":"GJYWPGQZJRIMRE-SBCJZHDBSA-N","is_touchstone":0,"pubchem_cid":"44507316","chembl_id":"CHEMBL2140791","molregno":1412742,"PubChem_ID":44507316,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K16995194","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17003857","pert_iname":"BRD-K17003857","canonical_smiles":"CCN(C[C@@H]1[C@H]([C@H](CO)N1C(=O)C1CCC1)c1ccc(cc1)C=CC)C(=O)CC","inchi_key":"TZEUCKCBNOSTOD-DCYQNCPLSA-N","NameAliasMer":"BRD-K17003857","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17025677","pert_iname":"BRD-K17025677","canonical_smiles":"CN(Cc1sccc1C)c1ncnc2ccc(cc12)-c1ccoc1","inchi_key":"QASZHVBKEAXRMM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"56643212","chembl_id":"CHEMBL3195666","molregno":1684957,"PubChem_ID":56643212,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K17025677","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17070436","pert_iname":"BRD-K17070436","canonical_smiles":"COc1ccccc1CN1[C@H]2CNC[C@@H]1[C@@H]2c1ccc(C=Cc2ccccc2)cc1","inchi_key":"NIENTQFCMZZASN-WAXJUZOFSA-N","NameAliasMer":"BRD-K17070436","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17083260","pert_iname":"BRD-K17083260","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C1=O","inchi_key":"IOGICXGLCRDSGV-MWBBNKDSSA-N","is_touchstone":0,"pubchem_cid":"44616769","NameAliasMer":"BRD-K17083260","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17086338","pert_iname":"BRD-K17086338","canonical_smiles":"CN=C1SC(=Cc2cc(C)n(c2C)-c2ccc(Cl)cc2F)C(=O)N1C","inchi_key":"HRLYAAABGFNEGU-KGJCRGFQSA-N","is_touchstone":0,"pubchem_cid":"49835921","NameAliasMer":"BRD-K17086338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17087588","pert_iname":"BRD-K17087588","canonical_smiles":"CCS(=O)(=O)N1C[C@@]2(C1)CN(Cc1ccccc1F)[C@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"HAGSOQVDWJKDRG-OAQYLSRUSA-N","NameAliasMer":"BRD-K17087588","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17088043","pert_iname":"BRD-K17088043","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)N(C)C)O[C@H]4CO)c3c2","inchi_key":"GJVLYDQXVFQAHZ-ZLTNCQPASA-N","NameAliasMer":"BRD-K17088043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17103381","pert_iname":"BRD-K17103381","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)C)cc3C1=O","inchi_key":"MOSVBDAIGOGSPE-HZTMJRFTSA-N","is_touchstone":0,"pubchem_cid":"54614702","NameAliasMer":"BRD-K17103381","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17116894","pert_iname":"BRD-K17116894","canonical_smiles":"CCCNC(=O)N1C[C@]2(CCN(CC2)C(=O)c2cccc(F)c2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO","inchi_key":"AMRZZRHTSOWILQ-HSZRJFAPSA-N","NameAliasMer":"BRD-K17116894","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17120478","pert_iname":"BRD-K17120478","canonical_smiles":"COc1ccccc1CN1CC[C@@H]2[C@H]1c1cc(ccc1N[C@H]2CO)-c1ccc(cc1)C(=O)N(C)C","inchi_key":"HBGBSAKVKNQWOX-WSHBGFIESA-N","NameAliasMer":"BRD-K17120478","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17122162","pert_iname":"BRD-K17122162","canonical_smiles":"COCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C)OC","inchi_key":"ALCDIEWMKTXBKO-KHYOSLBOSA-N","NameAliasMer":"BRD-K17122162","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17122788","pert_iname":"BRD-K17122788","canonical_smiles":"CN1[C@@H](CO)[C@H]2[C@@H]1CNc1ccccc21","inchi_key":"MIKIZKWFQLOEBP-SDDRHHMPSA-N","NameAliasMer":"BRD-K17122788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17134074","pert_iname":"BRD-K17134074","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(CC3CCCC3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"VSOIFNIWZGPCNV-WZOHSFFVSA-N","NameAliasMer":"BRD-K17134074","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17135741","pert_iname":"BRD-K17135741","canonical_smiles":"CC(C)NC(=O)N1[C@@H](CO)[C@@H]([C@@H]1C#N)c1ccc(cc1)C#CC1CCCCC1","inchi_key":"FHQNTJUBGIRGFL-FDFHNCONSA-N","NameAliasMer":"BRD-K17135741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17138170","pert_iname":"BRD-K17138170","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccncc1)C[C@]31CCN(Cc2ccc(cc2)-c2ccccn2)CC1","inchi_key":"RIBPBJMOZQOLJW-JGCGQSQUSA-N","NameAliasMer":"BRD-K17138170","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17139153","pert_iname":"BRD-K17139153","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@@H]12","inchi_key":"IXXIZSABFJAVRH-FVWWXAAGSA-N","NameAliasMer":"BRD-K17139153","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K17144088","pert_iname":"BRD-K17144088","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCOCC2)Oc3ncc(C#Cc4ccncc4)cc3C1=O","inchi_key":"IZHXFWGDPYEIJI-ISJBWFOZSA-N","is_touchstone":0,"pubchem_cid":"54627467","NameAliasMer":"BRD-K17144088","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17155259","pert_iname":"BRD-K17155259","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"NXVHKURFMFTURR-JXQFQVJHSA-N","is_touchstone":0,"pubchem_cid":"54620988","NameAliasMer":"BRD-K17155259","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17157530","pert_iname":"BRD-K17157530","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)NC(C)C","inchi_key":"AEHXNEHGWHBDEN-SWYRRKHMSA-N","NameAliasMer":"BRD-K17157530","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17157581","pert_iname":"BRD-K17157581","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"CFEPXBTYRQWTEY-YDHSSHFGSA-N","NameAliasMer":"BRD-K17157581","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17169073","pert_iname":"BRD-K17169073","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc4c(NS(=O)(=O)C)cccc4C1=O","inchi_key":"LOSHTFMJKXKCOQ-SAHWJRBASA-N","NameAliasMer":"BRD-K17169073","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17180926","pert_iname":"BRD-K17180926","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"TWGOAFFDHARLDT-CZSZKKDXSA-N","is_touchstone":0,"pubchem_cid":"54626572","NameAliasMer":"BRD-K17180926","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17181267","pert_iname":"BRD-K17181267","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cc(F)cc(F)c2)C=C[C@H]1NC(=O)c1ccccn1","inchi_key":"UVJMALWFIRFJAR-LMMKCTJWSA-N","NameAliasMer":"BRD-K17181267","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17193648","pert_iname":"BRD-K17193648","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccn2)Oc3ncc(C#CC4(O)CCCC4)cc3C1=O","inchi_key":"UQYDBQHFUBHFMT-STWLZBDKSA-N","NameAliasMer":"BRD-K17193648","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17197507","pert_iname":"BRD-K17197507","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3CC1=O","inchi_key":"VLABVJXETLVVIO-IHMCZWCLSA-N","is_touchstone":0,"pubchem_cid":"44504011","NameAliasMer":"BRD-K17197507","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17203693","pert_iname":"BRD-K17203693","canonical_smiles":"Fc1cccc(F)c1S(=O)(=O)N[C@H]2CC[C@H](CNS(=O)(=O)c3ccc4OCCOc4c3)CC2","inchi_key":"IBDAHCWTFTYRKZ-SHTZXODSSA-N","is_touchstone":0,"pubchem_cid":"44142072","chembl_id":"CHEMBL3392585","molregno":1826536,"PubChem_ID":44142072,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K17203693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17223851","pert_iname":"BRD-K17223851","canonical_smiles":"COc1ccc(cc1)-c1ccc2[C@H]3N[C@H]([C@H](CO)[C@H]3Cn2c1=O)C(=O)N1CCOCC1","inchi_key":"RQVCODLPKQRLQQ-RMVXJAJNSA-N","NameAliasMer":"BRD-K17223851","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17233740","pert_iname":"BRD-K17233740","canonical_smiles":"CN1[C@H](CO)[C@@H]2CCN([C@@H]2c2cc(Br)ccc12)C(=O)Cc1ccccc1","inchi_key":"CDWQQECEQQYKFS-SCWSEQNSSA-N","NameAliasMer":"BRD-K17233740","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17238328","pert_iname":"BRD-K17238328","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)C(=O)NC3CCCCC3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"ZJSYKXMVEOUFIY-YDIMBITNSA-N","NameAliasMer":"BRD-K17238328","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17258761","pert_iname":"BRD-K17258761","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)c1ccncc1)-c1ccccc1","inchi_key":"GRKBDKSSJUREEH-PMOQBDJRSA-N","NameAliasMer":"BRD-K17258761","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17263374","pert_iname":"BRD-K17263374","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"PBZGESVUNIXUSB-NXMSCROESA-N","NameAliasMer":"BRD-K17263374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17266676","pert_iname":"BRD-K17266676","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3ccn(C)c3c2)OCc4cnnn4CCCC1=O","inchi_key":"KMYKLRXROVKHNJ-IECBHUPTSA-N","NameAliasMer":"BRD-K17266676","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17288883","pert_iname":"BRD-K17288883","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)Cc3ccncc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"YBLKRDGTGIUFGT-GBRARVNLSA-N","NameAliasMer":"BRD-K17288883","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17289060","pert_iname":"BRD-K17289060","canonical_smiles":"COc1cccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NS(=O)(=O)c5ccccc5F)cc4C(=O)N3C)O2)c1","inchi_key":"MRUYUJCJGOFQDV-RWUBSVTLSA-N","NameAliasMer":"BRD-K17289060","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17299182","pert_iname":"BRD-K17299182","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34)[C@H](CO)O2","inchi_key":"WXTNJIBEBHTDAA-DZVUWMEYSA-N","NameAliasMer":"BRD-K17299182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17333907","pert_iname":"BRD-K17333907","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C","inchi_key":"ONZMGLOOFFOJCP-ZLRJYYBNSA-N","NameAliasMer":"BRD-K17333907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17339982","pert_iname":"BRD-K17339982","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"VEFOSOMUCSIFLK-NTLWEQJWSA-N","NameAliasMer":"BRD-K17339982","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17343593","pert_iname":"BRD-K17343593","canonical_smiles":"CC(=O)N1[C@@H](CO)[C@H]([C@@H]1CNC(=O)CN1CCOCC1)c1ccccc1","inchi_key":"PTHHJXYLCZQWJA-LNLFQRSKSA-N","NameAliasMer":"BRD-K17343593","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17347940","pert_iname":"BRD-K17347940","canonical_smiles":"CC=Cc1ccc2N(C)[C@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)Cc1cccnc1","inchi_key":"NAOWZUCOFVWKRA-GGPXVYEHSA-N","NameAliasMer":"BRD-K17347940","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17350012","pert_iname":"BRD-K17350012","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C)C[C@]33CN(C3)C(=O)C3CCC3)n(C)c2c1","inchi_key":"LCNVNGFFJPQQPW-SFHVURJKSA-N","NameAliasMer":"BRD-K17350012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17351089","pert_iname":"BRD-K17351089","canonical_smiles":"CCS(=O)(=O)N1[C@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)C1CCCCC1","inchi_key":"GUKKEXQSLJZPKQ-RTBURBONSA-N","NameAliasMer":"BRD-K17351089","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17360472","pert_iname":"BRD-K17360472","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(cc2)N3CCN(C)CC3)OCc4cn(CCCC1=O)nn4","inchi_key":"OIASBGFOQSUHIL-UFPGJGBJSA-N","NameAliasMer":"BRD-K17360472","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17367351","pert_iname":"BRD-K17367351","canonical_smiles":"CS(=O)(=O)N1CC2(C1)[C@@H]([C@H](CO)N2C(=O)C1CCC1)c1ccccc1","inchi_key":"QEUXWSXMYUYUTO-JKSUJKDBSA-N","NameAliasMer":"BRD-K17367351","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17375958","pert_iname":"BRD-K17375958","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)Cc2ccccc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"LJWHPXFZVGGEPZ-QEGDFHJFSA-N","NameAliasMer":"BRD-K17375958","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17381515","pert_iname":"BRD-K17381515","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"APPCZAALLCDYNG-TXPKVOOTSA-N","NameAliasMer":"BRD-K17381515","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17401882","pert_iname":"BRD-K17401882","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C1=O","inchi_key":"RTHCXGNRZPZERE-UBWFJNMSSA-N","NameAliasMer":"BRD-K17401882","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17402942","pert_iname":"BRD-K17402942","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2c(C)noc2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"LBGXIXNVJUEMSO-OSOCVKALSA-N","NameAliasMer":"BRD-K17402942","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17407318","pert_iname":"BRD-K17407318","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(Cc4nccs4)CC3)S(C)(=O)=O)n(C)c2c1","inchi_key":"OQMMFXWYPKHNCF-IBGZPJMESA-N","NameAliasMer":"BRD-K17407318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17427497","pert_iname":"BRD-K17427497","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N(Cc2ccccc2F)[C@H]1C(=O)NCC1CC1","inchi_key":"KHFULICTXBCFCV-ULDOEVFSSA-N","NameAliasMer":"BRD-K17427497","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17429946","pert_iname":"BRD-K17429946","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@@H](C)N(C)C[C@H]1C","inchi_key":"AKULYVRZEMKLJR-LNPFQXMTSA-N","NameAliasMer":"BRD-K17429946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17446297","pert_iname":"BRD-K17446297","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CN(CC4CCOCC4)C3)C(=O)c3ccc(F)cc3)n(C)c2c1","inchi_key":"YGYSTBHWEFBZQP-VWLOTQADSA-N","NameAliasMer":"BRD-K17446297","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17449871","pert_iname":"BRD-K17449871","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"FMBOJVUHFHEXGF-CBUCOWSNSA-N","is_touchstone":0,"pubchem_cid":"44498208","NameAliasMer":"BRD-K17449871","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17450769","pert_iname":"BRD-K17450769","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCCCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)Nc5ccccc5F)cc34","inchi_key":"GAKFIKLLFOVZGV-DZVUWMEYSA-N","NameAliasMer":"BRD-K17450769","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K17489199","pert_iname":"BRD-K17489199","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"BAVJOCCOTRWQAG-ZYLNGJIFSA-N","is_touchstone":0,"pubchem_cid":"46903526","chembl_id":"CHEMBL1904990","molregno":1245561,"PubChem_ID":46903526,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K17489199","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17491544","pert_iname":"BRD-K17491544","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)Cc1cccnc1","inchi_key":"XXZJPGUPXRETOH-GGJMMHKRSA-N","NameAliasMer":"BRD-K17491544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17492515","pert_iname":"BRD-K17492515","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3CC1=O","inchi_key":"QYOWCAGNJDGPGP-JOUUIMRQSA-N","NameAliasMer":"BRD-K17492515","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K17507122","pert_iname":"BRD-K17507122","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)[C@H](CN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N)OC","inchi_key":"YDHXSWOLXDIZHC-ZHIWGVNJSA-N","NameAliasMer":"BRD-K17507122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17508599","pert_iname":"BRD-K17508599","canonical_smiles":"CC(C)N(C[C@@H]1N[C@@H](CO)[C@@H]1c1ccccc1)S(=O)(=O)c1ccccc1","inchi_key":"MJHLLXRZRXRNAA-SLFFLAALSA-N","NameAliasMer":"BRD-K17508599","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17519289","pert_iname":"BRD-K17519289","canonical_smiles":"CCC(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"HIXZTRBEXPKGLV-SXWKCWPCSA-N","NameAliasMer":"BRD-K17519289","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17525686","pert_iname":"BRD-K17525686","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1ccc(cc1)C#N)C(=O)NCCc1ccncc1","inchi_key":"SEESJXJXYIRQQP-IPKWWJLYSA-N","NameAliasMer":"BRD-K17525686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17530818","pert_iname":"BRD-K17530818","canonical_smiles":"CCc1csc(n1)N1[C@H](CO)[C@@H]([C@@H]1CNC(C)C)c1ccc(cc1)C=CC","inchi_key":"JGSPVHKLUFJULS-ZFCOSYPZSA-N","is_touchstone":0,"pubchem_cid":"54651172","NameAliasMer":"BRD-K17530818","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17535604","pert_iname":"BRD-K17535604","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@H]2COc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2C1=O","inchi_key":"UWMJOJNRDSZDAZ-ZDLWVMCGSA-N","NameAliasMer":"BRD-K17535604","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17546203","pert_iname":"BRD-K17546203","canonical_smiles":"CN(C)CC(=O)N1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]12)C(=O)NC1CCC1","inchi_key":"LSXZROMFDROJOP-MYSJAJEPSA-N","NameAliasMer":"BRD-K17546203","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17554130","pert_iname":"BRD-K17554130","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCCc2ccncc2)O[C@@H]1CO","inchi_key":"SKMIIEGWSYGYOW-CEWLAPEOSA-N","is_touchstone":0,"pubchem_cid":"54638222","NameAliasMer":"BRD-K17554130","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17554230","pert_iname":"BRD-K17554230","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)NC[C@H]1C","inchi_key":"ORFROPTWDCALKP-QEEYODRMSA-N","NameAliasMer":"BRD-K17554230","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17565092","pert_iname":"BRD-K17565092","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)C(=O)c3ccncc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"TYGOPRMPKRHVEQ-XTGAJNFRSA-N","NameAliasMer":"BRD-K17565092","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17566112","pert_iname":"BRD-K17566112","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"CZAUCXDPQANXEN-HMFYCAOWSA-N","NameAliasMer":"BRD-K17566112","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17579844","pert_iname":"BRD-K17579844","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)NC1CCCCC1","inchi_key":"ISKXUTOQGXNNDS-YBZPDRTJSA-N","NameAliasMer":"BRD-K17579844","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17583574","pert_iname":"BRD-K17583574","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc3cc(C#Cc4ccccc4F)ccc3S1(=O)=O","inchi_key":"FRFGYBSWUNYCIP-XJGOYTCSSA-N","NameAliasMer":"BRD-K17583574","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17611527","pert_iname":"BRD-K17611527","canonical_smiles":"CCC(=O)N1C[C@]2(CCN(Cc3ccc(Cl)cc3)CC2)c2c([C@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"XDANQGKQJDFUGD-XMMPIXPASA-N","NameAliasMer":"BRD-K17611527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17618128","pert_iname":"BRD-K17618128","canonical_smiles":"CCCC#Cc1ccc2c(O[C@H](CN(C)CC3CCOCC3)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"YPWSXDREONXLFW-DNRQZRRGSA-N","NameAliasMer":"BRD-K17618128","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17619044","pert_iname":"BRD-K17619044","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccnc2)Oc3cc(C#CC4(O)CCCC4)ccc3S1(=O)=O","inchi_key":"WKIFXSCDZKRENS-TYBLODHISA-N","NameAliasMer":"BRD-K17619044","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17619118","pert_iname":"BRD-K17619118","canonical_smiles":"COc1cccc(CN2[C@@H](CO)[C@@H](c3ccccc3)C22CN(C2)C(=O)C2CCCCC2)c1","inchi_key":"PFMWKVKHLLGSFC-LOSJGSFVSA-N","NameAliasMer":"BRD-K17619118","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17627540","pert_iname":"BRD-K17627540","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc3ncc(cc3C1=O)C4=CCCCC4","inchi_key":"KHGWYQNTVNQZQS-IPVFLDMMSA-N","is_touchstone":0,"pubchem_cid":"54629198","chembl_id":"CHEMBL3185450","molregno":1674741,"PubChem_ID":54629198,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K17627540","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17627845","pert_iname":"BRD-K17627845","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCc3ccc(cc3)-c3ccccc3)O[C@@H]2COc2ccc(NS(C)(=O)=O)cc2C1=O","inchi_key":"IPBHQWGLWRAHKP-OROMBRFGSA-N","NameAliasMer":"BRD-K17627845","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17628612","pert_iname":"BRD-K17628612","canonical_smiles":"Cc1ccc(/C=N/NC(=O)CCC(=O)Nc2ccc(C)cc2C)o1","inchi_key":"UKDYWCMFIIYJNB-YBFXNURJSA-N","is_touchstone":0,"pubchem_cid":"3913840","chembl_id":"CHEMBL1895127","molregno":1235698,"PubChem_ID":3913840,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K17628612","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17630163","pert_iname":"BRD-K17630163","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"HPPNONYMLIWSNI-IDIXZGLXSA-N","NameAliasMer":"BRD-K17630163","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17645417","pert_iname":"BRD-K17645417","canonical_smiles":"CN1[C@@H](CO)[C@@H]2[C@H]1CN(C(=O)c1ccc(F)cc1)c1ccccc21","inchi_key":"YJFOHBYNLUUPSE-SQNIBIBYSA-N","NameAliasMer":"BRD-K17645417","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17654006","pert_iname":"BRD-K17654006","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@H]2COc2ccc(NC(=O)Nc3cccc(C)c3)cc2C1=O","inchi_key":"SECMWWJMRQEFAV-AQHOXQCLSA-N","NameAliasMer":"BRD-K17654006","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K17713237","pert_iname":"BRD-K17713237","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@H](Oc4ccc(NS(=O)(=O)C)cc34)[C@@H](CO)O2","inchi_key":"LHGLZDQGJZRLBC-ODZKNYGOSA-N","NameAliasMer":"BRD-K17713237","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K17868036","pert_iname":"BRD-K17868036","canonical_smiles":"CCCC#Cc1cnc2O[C@H](CN(C)S(=O)(=O)c3cccc(OC)c3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"LMGISOPGJGQDCH-ZYLNGJIFSA-N","NameAliasMer":"BRD-K17868036","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K17965071","pert_iname":"BRD-K17965071","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc3ncc(cc3C1=O)c4cncnc4","inchi_key":"KCOGFDLBSVUITM-FGSXEWAUSA-N","NameAliasMer":"BRD-K17965071","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K17973355","pert_iname":"BRD-K17973355","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCCCN3CCOCC3)O[C@H]2COc2ccc(NC(=O)Nc3ccccc3Cl)cc2C1=O","inchi_key":"MRBZRZGKCPBOJB-NOOLENRPSA-N","NameAliasMer":"BRD-K17973355","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17976466","pert_iname":"BRD-K17976466","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CC2)OCc3cn(CCCC1=O)nn3","inchi_key":"HEIBNMHSSNMFIU-MPGHIAIKSA-N","NameAliasMer":"BRD-K17976466","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17983173","pert_iname":"BRD-K17983173","canonical_smiles":"CS(=O)(=O)N1CC2(C1)[C@@H]([C@H](CO)N2CCC(F)(F)F)c1ccccc1","inchi_key":"BCAZVDUHBXMCES-UONOGXRCSA-N","NameAliasMer":"BRD-K17983173","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K18024030","pert_iname":"BRD-K18024030","canonical_smiles":"COc1ccccc1C#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)C1CCC1","inchi_key":"NRAVNVUUWRMRFK-UNCTUWKVSA-N","NameAliasMer":"BRD-K18024030","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K18067885","pert_iname":"BRD-K18067885","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)Cc3ccc(cc3)c4ccccc4)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"KRCYYDXJFSFYMC-GQIGMWPISA-N","NameAliasMer":"BRD-K18067885","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K18102341","pert_iname":"BRD-K18102341","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"WNHZFTQVONQUSH-RARDXLECSA-N","NameAliasMer":"BRD-K18102341","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18123565","pert_iname":"BRD-K18123565","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)Nc1ccc(F)cc1","inchi_key":"WRRMNAWHQFUFNU-BKFWDETESA-N","NameAliasMer":"BRD-K18123565","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K18132838","pert_iname":"BRD-K18132838","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@H]3CO)c2c1","inchi_key":"ALLGXHRZPBERLG-GNSKSMBTSA-N","NameAliasMer":"BRD-K18132838","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K18152229","pert_iname":"BRD-K18152229","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCCCN3CCOCC3)O[C@@H]2COc2ccc(NC(=O)Nc3ccccc3Cl)cc2C1=O","inchi_key":"MRBZRZGKCPBOJB-MAFNXUKGSA-N","NameAliasMer":"BRD-K18152229","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K18163752","pert_iname":"BRD-K18163752","canonical_smiles":"CC(=CCN([C@H](CO)c1ccccc1)C(=O)C#Cc2ccccc2)C","inchi_key":"PCWNDSDJZMZSNJ-OAQYLSRUSA-N","is_touchstone":0,"pubchem_cid":"24030598","chembl_id":"CHEMBL2360967","molregno":1538156,"PubChem_ID":24030598,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K18163752","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18170480","pert_iname":"BRD-K18170480","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"DHTRKFATNYGVIW-QXFFIUSXSA-N","is_touchstone":0,"pubchem_cid":"44490243","NameAliasMer":"BRD-K18170480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18183699","pert_iname":"BRD-K18183699","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"RGDWZLATWUCGFS-VUYBWUDLSA-N","is_touchstone":0,"pubchem_cid":"44617844","NameAliasMer":"BRD-K18183699","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K18220124","pert_iname":"BRD-K18220124","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(C2)C(=O)CN2CCOCC2)N1Cc1ccc(F)cc1","inchi_key":"BMVLNPVPSCCDDT-VWNXMTODSA-N","NameAliasMer":"BRD-K18220124","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18229142","pert_iname":"BRD-K18229142","canonical_smiles":"COCC#Cc1ccc2c(O[C@H](CN(C)C(=O)c3ccccc3F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"KBQBGAWQEUXRRY-XLNZFTOWSA-N","NameAliasMer":"BRD-K18229142","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18234030","pert_iname":"BRD-K18234030","canonical_smiles":"COCC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCc1ccc(Cl)cc1","inchi_key":"XHJSWNOOJCOHJI-HRCADAONSA-N","NameAliasMer":"BRD-K18234030","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18236913","pert_iname":"BRD-K18236913","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCc4cnnn4CCCC1=O","inchi_key":"PARFVHOUOBIHJG-GSHUGGBRSA-N","NameAliasMer":"BRD-K18236913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18237196","pert_iname":"BRD-K18237196","canonical_smiles":"CCS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2Cc1ccc(F)cc1)c1ccccc1","inchi_key":"ZAJITYGKPNYIKO-WOJBJXKFSA-N","NameAliasMer":"BRD-K18237196","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18238232","pert_iname":"BRD-K18238232","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1","inchi_key":"QYSMODXJNCJWNA-PNBSKESLSA-N","NameAliasMer":"BRD-K18238232","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18241892","pert_iname":"BRD-K18241892","canonical_smiles":"C[C@@H](O)C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@@H]12)C(=O)Nc1ccccc1","inchi_key":"ONYAVZAYLWWDRV-MNVNNWCQSA-N","NameAliasMer":"BRD-K18241892","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18244645","pert_iname":"BRD-K18244645","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c4c(C(=O)N(C[C@@H]2C)[C@@H](C)CO)n(C)c5ccccc45","inchi_key":"ZFRPCBGONKGXGW-ZRLASMASSA-N","NameAliasMer":"BRD-K18244645","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18246949","pert_iname":"BRD-K18246949","canonical_smiles":"CO[C@@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"GUZASBNVYSIPQO-DOXZYTNZSA-N","NameAliasMer":"BRD-K18246949","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K18255961","pert_iname":"BRD-K18255961","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CNCC(=O)N12)c1ccc(cc1)C1=CCCC1","inchi_key":"BAFUBLVGEUEBCN-NUJGCVRESA-N","NameAliasMer":"BRD-K18255961","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18260949","pert_iname":"BRD-K18260949","canonical_smiles":"COc1ccccc1CN1CC[C@@H]2[C@H]1c1cc(ccc1N[C@@H]2CO)C#Cc1ccccc1","inchi_key":"MENQJJQMXIRPEC-AQHOXQCLSA-N","NameAliasMer":"BRD-K18260949","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18271121","pert_iname":"BRD-K18271121","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","inchi_key":"PSOBHRQFTWDSLH-WWMYMODYSA-N","NameAliasMer":"BRD-K18271121","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18273607","pert_iname":"BRD-K18273607","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N(C[C@H]2C)[C@H](C)CO","inchi_key":"QLGFDRXFQQZFKX-OPYAIIAOSA-N","NameAliasMer":"BRD-K18273607","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18287297","pert_iname":"BRD-K18287297","canonical_smiles":"COCC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)c1ccccc1","inchi_key":"MDIOVYPAGZVSIS-AZUAARDMSA-N","NameAliasMer":"BRD-K18287297","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18293432","pert_iname":"BRD-K18293432","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)N(C)C","inchi_key":"KNZOATPLJIEOET-FYBXHKAZSA-N","NameAliasMer":"BRD-K18293432","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18294324","pert_iname":"BRD-K18294324","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC1=O","inchi_key":"SGONDPMGILSHIM-AXHZCLLHSA-N","NameAliasMer":"BRD-K18294324","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18296113","pert_iname":"BRD-K18296113","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"SHOKCNHESYLQAS-GTNJKRJXSA-N","NameAliasMer":"BRD-K18296113","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18298066","pert_iname":"BRD-K18298066","canonical_smiles":"CC(C)[C@@H]1COCn2nncc2CC[C@H](Cc2ccccc2)C(=O)N1","inchi_key":"ADLJLGXRUSRGBZ-AEFFLSMTSA-N","NameAliasMer":"BRD-K18298066","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18300217","pert_iname":"BRD-K18300217","canonical_smiles":"COc1ccccc1C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@@H]12)C(=O)C1CCC1","inchi_key":"NRAVNVUUWRMRFK-REUBFRLUSA-N","is_touchstone":0,"pubchem_cid":"54666525","chembl_id":"CHEMBL3188086","molregno":1677377,"PubChem_ID":54666525,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K18300217","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18304318","pert_iname":"BRD-K18304318","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"APRVPIVHITUHLQ-GTNJKRJXSA-N","NameAliasMer":"BRD-K18304318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18306851","pert_iname":"BRD-K18306851","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(F)cc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"HTGRXZBGTMWDTQ-PHVLTXCSSA-N","NameAliasMer":"BRD-K18306851","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18309252","pert_iname":"BRD-K18309252","canonical_smiles":"OC[C@H]1[C@@H](c2ccccc2)C2(CN(Cc3nccs3)C2)N1C(=O)c1ccccc1","inchi_key":"WWGFWYMZBQNTIO-PZJWPPBQSA-N","NameAliasMer":"BRD-K18309252","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18309912","pert_iname":"BRD-K18309912","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)N3CCOCC3)O[C@@H]2COc2ccc(NS(C)(=O)=O)cc2C1=O","inchi_key":"VPEDYPFQYJVQKE-VDZJLULYSA-N","NameAliasMer":"BRD-K18309912","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18310625","pert_iname":"BRD-K18310625","canonical_smiles":"CCCNC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H]1C)OC","inchi_key":"JIFPRSYXXRNMQX-YZZKKUAISA-N","NameAliasMer":"BRD-K18310625","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K18440865","pert_iname":"BRD-K18440865","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"ZQAIRSWGSLNDJM-HYFFOGBASA-N","NameAliasMer":"BRD-K18440865","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K19056919","pert_iname":"BRD-K19056919","canonical_smiles":"COC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@@H](CO)O1","inchi_key":"IMIOHDVFACJXOK-MGPHVCOZSA-N","NameAliasMer":"BRD-K19056919","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K19122760","pert_iname":"BRD-K19122760","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)Oc3cc(C#Cc4ccccc4F)ccc3S1(=O)=O","inchi_key":"FRFGYBSWUNYCIP-DQCZWYHMSA-N","NameAliasMer":"BRD-K19122760","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K19147748","pert_iname":"BRD-K19147748","canonical_smiles":"CCC(=O)N1C[C@H]2[C@@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"HIXZTRBEXPKGLV-JTAQYXEDSA-N","NameAliasMer":"BRD-K19147748","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K19196783","pert_iname":"BRD-K19196783","canonical_smiles":"Nc1nonc1n2nnc(C(=O)NN=Cc3ccccc3Br)c2CN4CCCC4","inchi_key":"AFJWJNWNXFMXPZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"9600276","chembl_id":"CHEMBL3195458","molregno":1684749,"PubChem_ID":9600276,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K19196783","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19198293","pert_iname":"BRD-K19198293","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)Cc2c1","inchi_key":"VNWGQZGENSFMNJ-JXXFODFXSA-N","is_touchstone":0,"pubchem_cid":"44502376","NameAliasMer":"BRD-K19198293","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19203541","pert_iname":"BRD-K19203541","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C=C[C@H]1NC(=O)c1ccccc1","inchi_key":"KKHGDJJULHRULI-JIMJEQGWSA-N","NameAliasMer":"BRD-K19203541","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19203549","pert_iname":"BRD-K19203549","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2","inchi_key":"GZBXCCCGVZBCNA-ZSXHRAQDSA-N","NameAliasMer":"BRD-K19203549","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19204484","pert_iname":"BRD-K19204484","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCCN3CCCCC3)O[C@H]2COc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2C1=O","inchi_key":"XIGYLWQKLZSYNZ-NIYJGHKDSA-N","NameAliasMer":"BRD-K19204484","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19213530","pert_iname":"BRD-K19213530","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2nccs2)C=C[C@@H]1NC(=O)c1cccc(F)c1","inchi_key":"UCAVQNBXNWPRQF-KKUMJFAQSA-N","NameAliasMer":"BRD-K19213530","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19223413","pert_iname":"BRD-K19223413","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H]1C)OC","inchi_key":"HTKHLCDDEOIAQO-MHPIHPPYSA-N","NameAliasMer":"BRD-K19223413","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19232452","pert_iname":"BRD-K19232452","canonical_smiles":"COc1ccc(cc1)-c1ccc2N[C@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)CN1CCOCC1","inchi_key":"VBHFXKMGVUKTSE-QFZRFWILSA-N","NameAliasMer":"BRD-K19232452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19234078","pert_iname":"BRD-K19234078","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc2N[C@H](CO)[C@@H]3CCN(Cc4ccc5OCOc5c4)[C@@H]3c2c1","inchi_key":"XZUSOFKMWDBHCV-DLNIMUOOSA-N","NameAliasMer":"BRD-K19234078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19237705","pert_iname":"BRD-K19237705","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)C2CCC2)N1C(=O)c1ccccn1","inchi_key":"BMHXABSJKWWWIL-WOJBJXKFSA-N","NameAliasMer":"BRD-K19237705","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19251038","pert_iname":"BRD-K19251038","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCN2CCCCC2)C=C[C@H]1NC(=O)c1cccnc1","inchi_key":"VGDFEWNPUKUXSQ-GUDVDZBRSA-N","NameAliasMer":"BRD-K19251038","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19268781","pert_iname":"BRD-K19268781","canonical_smiles":"COc1cccc(c1)-c1ccc2N[C@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)c1ccc(F)cc1","inchi_key":"SNXJRGXCCHJEEZ-NQHRYMMQSA-N","NameAliasMer":"BRD-K19268781","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19272295","pert_iname":"BRD-K19272295","canonical_smiles":"CCC(=O)N(C)C[C@H]1[C@@H]([C@@H](CO)N1C(C)=O)c1ccc(cc1)C1=CCCCC1","inchi_key":"MLEPPOVHFJCJLS-XJUOHMSHSA-N","NameAliasMer":"BRD-K19272295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19275171","pert_iname":"BRD-K19275171","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"PCQGWFREXHAZIT-DQCZWYHMSA-N","NameAliasMer":"BRD-K19275171","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19288011","pert_iname":"BRD-K19288011","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C[C@H]12)S(=O)(=O)Cc1ccccc1","inchi_key":"TYDVUMQVQAFQQR-MPFGFTFXSA-N","NameAliasMer":"BRD-K19288011","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19290969","pert_iname":"BRD-K19290969","canonical_smiles":"CN1c2ccccc2Sc3cc(N)ccc13","inchi_key":"HFXCUJLZEIBVQQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"717880","chembl_id":"CHEMBL1323615","molregno":747499,"PubChem_ID":717880,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K19290969","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19294102","pert_iname":"BRD-K19294102","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccnc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"RPGWXCDGQSLPTH-QFWOEDSFSA-N","NameAliasMer":"BRD-K19294102","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19302998","pert_iname":"BRD-K19302998","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)C[C@@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2)c1ccccc1","inchi_key":"PPQNLGLVWDESKN-JMQONQOQSA-N","NameAliasMer":"BRD-K19302998","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19303070","pert_iname":"BRD-K19303070","canonical_smiles":"CC(C)NC(=O)NCC[C@@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1","inchi_key":"JVYCUASVIANWPE-BZSNNMDCSA-N","NameAliasMer":"BRD-K19303070","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19308316","pert_iname":"BRD-K19308316","canonical_smiles":"CC(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)CC2CC2)c2ccccc12","inchi_key":"UKUOOPJHBIFQIE-NUJGCVRESA-N","NameAliasMer":"BRD-K19308316","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19322034","pert_iname":"BRD-K19322034","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"BPHDJJLUUFUQJF-NOMHHCBYSA-N","NameAliasMer":"BRD-K19322034","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19325173","pert_iname":"BRD-K19325173","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","inchi_key":"IBEFNTNFDPOULD-BEVDRBHNSA-N","NameAliasMer":"BRD-K19325173","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19330527","pert_iname":"BRD-K19330527","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc5OCOc5c4)cc3C1=O","inchi_key":"APSCYXRJDHETQP-HNTQHEOWSA-N","is_touchstone":0,"pubchem_cid":"44620865","NameAliasMer":"BRD-K19330527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19331234","pert_iname":"BRD-K19331234","canonical_smiles":"CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1N2S(=O)(=O)c1cn(C)cn1","inchi_key":"WKQWAKOEERQJQB-XIGKFDRGSA-N","NameAliasMer":"BRD-K19331234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19340473","pert_iname":"BRD-K19340473","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C","inchi_key":"ONZMGLOOFFOJCP-QEGDFHJFSA-N","NameAliasMer":"BRD-K19340473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19357327","pert_iname":"BRD-K19357327","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)CC","inchi_key":"ILJGMXMVVDGLNM-QINHECLXSA-N","NameAliasMer":"BRD-K19357327","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19358815","pert_iname":"BRD-K19358815","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H](N2)[C@@H]1C(=O)NCC1CCCCC1","inchi_key":"CMFJQPXRJRRAOF-FMWKFLBASA-N","NameAliasMer":"BRD-K19358815","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19362120","pert_iname":"BRD-K19362120","canonical_smiles":"CCCNC(=O)N1[C@@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)C1=CCCCC1","inchi_key":"BSUDBHASFVKNIG-HSALFYBXSA-N","is_touchstone":0,"pubchem_cid":"54650185","NameAliasMer":"BRD-K19362120","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19385772","pert_iname":"BRD-K19385772","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N1CC[C@H]2[C@@H]1c1cc(ccc1N[C@@H]2CO)C#Cc1ccc(F)cc1","inchi_key":"ZFXNPHKQAQZOJC-XSBVVTFOSA-N","NameAliasMer":"BRD-K19385772","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19390271","pert_iname":"BRD-K19390271","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@@H]2COc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","inchi_key":"JZQJXXSKGFWMTL-HLBHGXTFSA-N","is_touchstone":0,"pubchem_cid":"54654233","chembl_id":"CHEMBL2362456","molregno":1539645,"PubChem_ID":54654233,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K19390271","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19390761","pert_iname":"BRD-K19390761","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](CC(=O)N(C)C[C@H]1O2)c1ccccc1)C#N","inchi_key":"CIRYYAWURCKBQH-UOOXCUFBSA-N","NameAliasMer":"BRD-K19390761","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19396909","pert_iname":"BRD-K19396909","canonical_smiles":"COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"UDDMVFRUSJXUEW-DNVFCKCGSA-N","NameAliasMer":"BRD-K19396909","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19398444","pert_iname":"BRD-K19398444","canonical_smiles":"CC(=O)N1[C@H](CO)[C@@H](c2ccc(cc2)-c2ccccc2F)C11CN(CC2CCOCC2)C1","inchi_key":"IZJRUFXUXJSKKQ-JWQCQUIFSA-N","NameAliasMer":"BRD-K19398444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19399946","pert_iname":"BRD-K19399946","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@@H]2COc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2C1=O","inchi_key":"UWMJOJNRDSZDAZ-XQBUTSBISA-N","NameAliasMer":"BRD-K19399946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19402218","pert_iname":"BRD-K19402218","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(C)CC3)C(=O)NC3CCCCC3)n(C)c2c1","inchi_key":"VCUNUYLSVMARMQ-JOCHJYFZSA-N","NameAliasMer":"BRD-K19402218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19405573","pert_iname":"BRD-K19405573","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]2N(Cc2nccs2)C1","inchi_key":"XKLJDQDBSRSGED-WSOYEBOPSA-N","NameAliasMer":"BRD-K19405573","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19410523","pert_iname":"BRD-K19410523","canonical_smiles":"Clc1ccc2c(ccnc2c1)N1CCN(CC1)c1cc(=O)n(C2CCCCC2)c(=O)[nH]1","inchi_key":"RKQGWHFNXUXFSM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44825223","NameAliasMer":"BRD-K19410523","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19414061","pert_iname":"BRD-K19414061","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc3cc(C#CC4CC4)ccc3S1(=O)=O","inchi_key":"VIOYSSVCFLGZJY-HHJKRLRDSA-N","NameAliasMer":"BRD-K19414061","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19416218","pert_iname":"BRD-K19416218","canonical_smiles":"COC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)c4ccc5OCOc5c4)cc23)[C@@H](CO)O1","inchi_key":"HFIMGBHSBJMCIP-YKHKRFOZSA-N","NameAliasMer":"BRD-K19416218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19417837","pert_iname":"BRD-K19417837","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(c3ccccc23)S(=O)(=O)c2ccc(F)cc2)N1Cc1ccccc1Cl","inchi_key":"IJAJYIACEINGRL-SMIHKQSGSA-N","NameAliasMer":"BRD-K19417837","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19418153","pert_iname":"BRD-K19418153","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4c(cccc4C1=O)N(C)C","inchi_key":"QJCPDZQSNHMPQE-SGQNLQFHSA-N","NameAliasMer":"BRD-K19418153","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19418666","pert_iname":"BRD-K19418666","canonical_smiles":"CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"JAWXPOQCFIAERV-UEXGIBASSA-N","NameAliasMer":"BRD-K19418666","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19426893","pert_iname":"BRD-K19426893","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)C2CCCCC2)CC[C@@H]1NC(=O)Nc1ccccc1F","inchi_key":"ABKGFAHRWOKBSI-VDGAXYAQSA-N","NameAliasMer":"BRD-K19426893","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19431609","pert_iname":"BRD-K19431609","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"TWGOAFFDHARLDT-OTPAQWSUSA-N","is_touchstone":0,"pubchem_cid":"54626573","NameAliasMer":"BRD-K19431609","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19433082","pert_iname":"BRD-K19433082","canonical_smiles":"COc1ccc(cc1)C(=O)OCC#CCSc2nnc(o2)c3cccc4ccccc34","inchi_key":"PYNKKMZSVFDYAC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1999882","chembl_id":"CHEMBL1269896","molregno":709133,"PubChem_ID":1999882,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K19433082","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19436903","pert_iname":"BRD-K19436903","canonical_smiles":"OC[C@@H]1[C@@H]([C@H]2CNCC(=O)N12)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"RZJWPJAQJJGICA-QWFCFKBJSA-N","is_touchstone":0,"pubchem_cid":"60191224","NameAliasMer":"BRD-K19436903","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19455915","pert_iname":"BRD-K19455915","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C[C@@H]1C)S(=O)(=O)c1cn(C)cn1","inchi_key":"ZYJJQNOXPHIYRR-RZQQEMMASA-N","NameAliasMer":"BRD-K19455915","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19466708","pert_iname":"BRD-K19466708","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@H]1NC(=O)c1cnccn1","inchi_key":"JKKDNXFJBMMQFP-YQVWRLOYSA-N","NameAliasMer":"BRD-K19466708","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19471718","pert_iname":"BRD-K19471718","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"DEGZSTUNWMGQCY-GSHUGGBRSA-N","NameAliasMer":"BRD-K19471718","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19472114","pert_iname":"BRD-K19472114","canonical_smiles":"CC(C)C#Cc1ccc2c(O[C@H](CN(C)S(=O)(=O)c3cn(C)cn3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"MFJAJISBYJYJML-XQBPLPMBSA-N","NameAliasMer":"BRD-K19472114","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19487261","pert_iname":"BRD-K19487261","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)CC[C@@H]1NC(=O)Nc1cc(F)ccc1F","inchi_key":"BOSRLBMZBBTOKS-CBQOVEMMSA-N","NameAliasMer":"BRD-K19487261","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19499941","pert_iname":"BRD-K19499941","canonical_smiles":"CCCCCCCN(C(=O)CCl)c1cccc(C)c1","inchi_key":"CXTUMFRDQUSBHQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1637653","chembl_id":"CHEMBL1578061","molregno":1001945,"PubChem_ID":1637653,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K19499941","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19516543","pert_iname":"BRD-K19516543","canonical_smiles":"OC[C@H]1[C@H]([C@@H](C#N)N1C(=O)Nc1ccc(F)cc1)c1ccc(cc1)-c1cccnc1","inchi_key":"OSGUSCSJMGIYLG-FSSWDIPSSA-N","NameAliasMer":"BRD-K19516543","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19520352","pert_iname":"BRD-K19520352","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCC3CC3)O[C@H]2COc2ccc(NC(=O)NC3CCCC3)cc2C1=O","inchi_key":"OPKRVFTXMKZUJR-LSWJPFSZSA-N","NameAliasMer":"BRD-K19520352","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19526326","pert_iname":"BRD-K19526326","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCc3cn(CCCC1=O)nn3","inchi_key":"IBNJZESYQXVKKB-WWMYMODYSA-N","NameAliasMer":"BRD-K19526326","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19529619","pert_iname":"BRD-K19529619","canonical_smiles":"CCCNC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)NC4CCCCC4)cc23)[C@H](CO)O1","inchi_key":"ALHQUDNRSCILRO-QXPQREGVSA-N","NameAliasMer":"BRD-K19529619","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19534956","pert_iname":"BRD-K19534956","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"YWYDVFGOYOJBGO-VWEIPLKFSA-N","NameAliasMer":"BRD-K19534956","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19549004","pert_iname":"BRD-K19549004","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)c5cccnc5)cc34)[C@@H](CO)O2","inchi_key":"FJJBSMMGLKBUIQ-ZTQIFVIOSA-N","NameAliasMer":"BRD-K19549004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19549666","pert_iname":"BRD-K19549666","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"SJWFFWCCDVHJSO-QNBZCSHPSA-N","NameAliasMer":"BRD-K19549666","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19554975","pert_iname":"BRD-K19554975","canonical_smiles":"C/C=C/c1cnc2O[C@@H](CN(C)S(=O)(=O)c3cn(C)cn3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"KGPKEHLIXQTDQP-XUKWKHDPSA-N","NameAliasMer":"BRD-K19554975","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19558952","pert_iname":"BRD-K19558952","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N(Cc2nccs2)[C@H]1C(=O)N1CCOCC1","inchi_key":"XJTVLIMGWLYCNW-PJIZGREPSA-N","NameAliasMer":"BRD-K19558952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19589763","pert_iname":"BRD-K19589763","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@H]2CCCN2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"QNPXTRYBNJAKIP-OOIQZMFUSA-N","NameAliasMer":"BRD-K19589763","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19593010","pert_iname":"BRD-K19593010","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3CC1=O","inchi_key":"VBIHEYQLZSGFAG-URCRQUEMSA-N","is_touchstone":0,"pubchem_cid":"44500394","NameAliasMer":"BRD-K19593010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19593188","pert_iname":"BRD-K19593188","canonical_smiles":"COc1ccc(C#Cc2ccc3c(O[C@@H](CN(C)C(=O)CN4CCOCC4)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c2)cc1","inchi_key":"NJKSHKHIQBEBBM-JWZKTCGFSA-N","NameAliasMer":"BRD-K19593188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19593593","pert_iname":"BRD-K19593593","canonical_smiles":"C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C)c1ccccc1","inchi_key":"XOPHINQZQCNQKH-AFIIBUEFSA-N","NameAliasMer":"BRD-K19593593","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19596098","pert_iname":"BRD-K19596098","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"PRDAOTFPZPBVJB-GGJMMHKRSA-N","is_touchstone":0,"pubchem_cid":"44491071","NameAliasMer":"BRD-K19596098","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K19607523","pert_iname":"BRD-K19607523","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2F)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"PQGYKYWXFAJTLI-BVFVYWQFSA-N","is_touchstone":0,"pubchem_cid":"54630617","chembl_id":"CHEMBL2358037","molregno":1535226,"PubChem_ID":54630617,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K19607523","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K19616315","pert_iname":"BRD-K19616315","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"PETXHQBGDUFNPW-SVMVAKDDSA-N","NameAliasMer":"BRD-K19616315","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19624190","pert_iname":"BRD-K19624190","canonical_smiles":"OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9","inchi_key":"SEAZVQTXRQGRFP-OKZLZZNTSA-N","is_touchstone":0,"pubchem_cid":"6729762","NameAliasMer":"BRD-K19624190","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19629349","pert_iname":"BRD-K19629349","canonical_smiles":"CCCNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@H](CO)O1","inchi_key":"KFOACEMMMUKWEO-HDVXSNRVSA-N","NameAliasMer":"BRD-K19629349","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19642661","pert_iname":"BRD-K19642661","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@@H](C)CCCCO[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2","inchi_key":"IVNRRFOIDKKMKL-LQZKXZFMSA-N","NameAliasMer":"BRD-K19642661","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19645792","pert_iname":"BRD-K19645792","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CCCCN12)C(=O)CN1CCOCC1)c1ccc(Br)cc1","inchi_key":"KXKKPFBBPZKNMX-QKNQBKEWSA-N","NameAliasMer":"BRD-K19645792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19645992","pert_iname":"BRD-K19645992","canonical_smiles":"CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]1N2Cc1ccccc1F","inchi_key":"FKAVMSLVYBDOGB-MNPDLOSFSA-N","NameAliasMer":"BRD-K19645992","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19651468","pert_iname":"BRD-K19651468","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)C1CCCCC1)c1ccc(cc1)-c1ccccc1F","inchi_key":"JWWKORKURDWWBL-OYRHQHFDSA-N","NameAliasMer":"BRD-K19651468","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19653414","pert_iname":"BRD-K19653414","canonical_smiles":"CN(C)CCCN1c2ccccc2CCc2cc(O)ccc12","inchi_key":"ROTCPJFWLNDKHU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"108051","chembl_id":"CHEMBL539456","molregno":565308,"PubChem_ID":108051,"pref_name":"2-HYDROXYIMIPRAMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K19653414","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19657374","pert_iname":"BRD-K19657374","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H](C)NC[C@H]1C","inchi_key":"FAXXRWNSKSYYIM-XCGNWRKASA-N","NameAliasMer":"BRD-K19657374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19658687","pert_iname":"BRD-K19658687","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]([C@H]1C(O)=O)N2CC1CCCCC1","inchi_key":"CWPRWIPOMXTHMO-LGKPFJOYSA-N","NameAliasMer":"BRD-K19658687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19668893","pert_iname":"BRD-K19668893","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc3ncc(cc3C1=O)C4=CCCCC4","inchi_key":"AVFCLOVKAROERI-DYLHXGEVSA-N","is_touchstone":0,"pubchem_cid":"54621030","NameAliasMer":"BRD-K19668893","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19677752","pert_iname":"BRD-K19677752","canonical_smiles":"C[C@H](NC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1ccccc1","inchi_key":"YLLZUOSUTCBCJJ-SKRQURTPSA-N","is_touchstone":0,"pubchem_cid":"54638487","NameAliasMer":"BRD-K19677752","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19678433","pert_iname":"BRD-K19678433","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)Oc4cc(C#Cc5ccncc5)ccc4S1(=O)=O","inchi_key":"OYKBHWDUAQJSNT-CZBREUMFSA-N","NameAliasMer":"BRD-K19678433","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19689423","pert_iname":"BRD-K19689423","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"BVXYTNIWYSYKAL-PBANKSGMSA-N","NameAliasMer":"BRD-K19689423","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19696710","pert_iname":"BRD-K19696710","canonical_smiles":"CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@H](CO)O1","inchi_key":"NFMKQITUWMOCLJ-XHSDSOJGSA-N","NameAliasMer":"BRD-K19696710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19696793","pert_iname":"BRD-K19696793","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@@H]2N(C1)C(=O)c1ccccc1F","inchi_key":"RQXRWTHAFLVOKQ-ACZWYYKOSA-N","is_touchstone":0,"pubchem_cid":"54659411","NameAliasMer":"BRD-K19696793","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19712135","pert_iname":"BRD-K19712135","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)N3CCCCC3)OCc4cn(CCCC1=O)nn4","inchi_key":"HFDOIJULVRDPRU-AOJNWGRGSA-N","NameAliasMer":"BRD-K19712135","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19724398","pert_iname":"BRD-K19724398","canonical_smiles":"CC(C)N1CCc2sc(NC(C)=O)c(-c3nc4ccccc4s3)c2CC1","inchi_key":"XIUAEGMIDSHUCY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338857","chembl_id":"CHEMBL3187213","molregno":1676504,"PubChem_ID":53338857,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K19724398","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19724753","pert_iname":"BRD-K19724753","canonical_smiles":"C/C=C/c1cnc2O[C@@H](CN(C)S(=O)(=O)c3cn(C)cn3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"KGPKEHLIXQTDQP-MSARHIAJSA-N","NameAliasMer":"BRD-K19724753","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19729667","pert_iname":"BRD-K19729667","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)CC2CC2)[C@@H](CO)O1","inchi_key":"VPHPWASIVZFRRJ-NZSAHSFTSA-N","NameAliasMer":"BRD-K19729667","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19729690","pert_iname":"BRD-K19729690","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4ccc(NS(=O)(=O)C)cc4CC1=O","inchi_key":"XYJNBNRQTGEDGH-DUELTEGESA-N","NameAliasMer":"BRD-K19729690","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19735876","pert_iname":"BRD-K19735876","canonical_smiles":"COc1ccccc1c2csc3ncnc(Sc4nnnn4C)c23","inchi_key":"WLIDASKBYGGIAI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142129","chembl_id":"CHEMBL1516227","molregno":940111,"PubChem_ID":44142129,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K19735876","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19742528","pert_iname":"BRD-K19742528","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCc3ccccc3C2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)C6CCOCC6)cc45","inchi_key":"AJGJMULVCJFZBU-BQGAEBSMSA-N","NameAliasMer":"BRD-K19742528","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19752742","pert_iname":"BRD-K19752742","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@H]1NC(=O)c1ccccn1","inchi_key":"VBSGUKREVIUPDG-WDYCEAGBSA-N","NameAliasMer":"BRD-K19752742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19755908","pert_iname":"BRD-K19755908","canonical_smiles":"COc1ccc(C#Cc2cnc3O[C@@H](CN(C)C(=O)CC4CC4)[C@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","inchi_key":"DPWYORMJDFEMPA-KYTVRQNUSA-N","NameAliasMer":"BRD-K19755908","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19764902","pert_iname":"BRD-K19764902","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O","inchi_key":"ULMVXXWMSACXHE-AIFLQVKLSA-N","NameAliasMer":"BRD-K19764902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19770227","pert_iname":"BRD-K19770227","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1","inchi_key":"ZAZOOTZCNDNOOW-NEWSRXKRSA-N","NameAliasMer":"BRD-K19770227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19808762","pert_iname":"BRD-K19808762","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCCCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"VAJXXPPWCPTEHE-HXMVMFLPSA-N","NameAliasMer":"BRD-K19808762","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19815647","pert_iname":"BRD-K19815647","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccsc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"XFTZCOPLMXQWPM-BUEREQSYSA-N","NameAliasMer":"BRD-K19815647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19818442","pert_iname":"BRD-K19818442","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"XQVZVPLVZQHPJK-BVISUOFCSA-N","NameAliasMer":"BRD-K19818442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19821569","pert_iname":"BRD-K19821569","canonical_smiles":"COc1ccccc1-c1ccc2N[C@@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)c1ccc2OCOc2c1","inchi_key":"SUWKGMTXPINBOT-NHZRIVAWSA-N","NameAliasMer":"BRD-K19821569","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19825378","pert_iname":"BRD-K19825378","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC2CC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)CC5CC5)cc34","inchi_key":"WARQVQDGSWZACN-MVIJMRCYSA-N","NameAliasMer":"BRD-K19825378","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19826330","pert_iname":"BRD-K19826330","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"ICBPOKCISFMJKJ-BSRJHKFKSA-N","NameAliasMer":"BRD-K19826330","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19833084","pert_iname":"BRD-K19833084","canonical_smiles":"CCc1cnc(s1)N1[C@@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)C#CC(C)C","inchi_key":"DBBLKINRPPNEJI-HSALFYBXSA-N","NameAliasMer":"BRD-K19833084","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19838409","pert_iname":"BRD-K19838409","canonical_smiles":"CCCN(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO)c3ccc(C)cc3","inchi_key":"WRHFXLCLBRMKRM-DCLXLUIPSA-N","is_touchstone":0,"pubchem_cid":"54622572","NameAliasMer":"BRD-K19838409","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19845538","pert_iname":"BRD-K19845538","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)OCc3cnnn3CCCC1=O","inchi_key":"MTUQQJRKJJVDPI-CSODHUTKSA-N","NameAliasMer":"BRD-K19845538","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19865807","pert_iname":"BRD-K19865807","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"OPNBGVGHIKRRPP-IQKBUIRBSA-N","NameAliasMer":"BRD-K19865807","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19868817","pert_iname":"BRD-K19868817","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)NC(C)C","inchi_key":"JIIQCTZKSPLLJR-JBRSBNLGSA-N","NameAliasMer":"BRD-K19868817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19870323","pert_iname":"BRD-K19870323","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc3cc(ccc3S1(=O)=O)c4ccc(C)cc4","inchi_key":"IIFWPLPYOKXIHM-FYQCMVGJSA-N","is_touchstone":0,"pubchem_cid":"54631220","NameAliasMer":"BRD-K19870323","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19873234","pert_iname":"BRD-K19873234","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H]2COc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2C1=O","inchi_key":"XIGYLWQKLZSYNZ-VXQMPNGUSA-N","NameAliasMer":"BRD-K19873234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19873942","pert_iname":"BRD-K19873942","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1[C@H]2CN(Cc3nccs3)C[C@@H]1N2","inchi_key":"MXUMALAKGYBHST-SGRGSNTQSA-N","NameAliasMer":"BRD-K19873942","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19875179","pert_iname":"BRD-K19875179","canonical_smiles":"OC(=O)CCC(=O)Nc1ccc(Br)c2cccnc12","inchi_key":"KMHQKWLYTLTVQO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"752172","NameAliasMer":"BRD-K19875179","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19876534","pert_iname":"BRD-K19876534","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@@H]4[C@H]1Oc5ccc(NS(=O)(=O)c6ccc(F)cc6)cc45","inchi_key":"BHEWHBNGLCOXBN-MDCLPFIVSA-N","is_touchstone":0,"pubchem_cid":"54646516","chembl_id":"CHEMBL2359886","molregno":1537075,"PubChem_ID":54646516,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K19876534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19882533","pert_iname":"BRD-K19882533","canonical_smiles":"COc1ccccc1-c1ccc2[C@H]3[C@H]([C@H](CO)[C@@H](Cn2c1=O)N3CC1CC1)C(=O)N1CCOCC1","inchi_key":"ZZGFZYXZJHIJMZ-KAKDDGLXSA-N","NameAliasMer":"BRD-K19882533","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19888970","pert_iname":"BRD-K19888970","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(Cc4ccccc4OC)C[C@]33CN(C)C3)n(C)c2c1","inchi_key":"WYGDYSSFKWJKCK-OAQYLSRUSA-N","is_touchstone":0,"pubchem_cid":"60189645","NameAliasMer":"BRD-K19888970","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19890875","pert_iname":"BRD-K19890875","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)cc1","inchi_key":"OPNJNCHASNUPJL-RCCFBDPRSA-N","NameAliasMer":"BRD-K19890875","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19898724","pert_iname":"BRD-K19898724","canonical_smiles":"COCC(=O)N1CC[C@@]2(CC1)CN(Cc1cc(F)ccc1F)[C@@H](CO)c1c2c2ccc(OC)cc2n1C","inchi_key":"CEMVEAYQMYWLTK-DEOSSOPVSA-N","NameAliasMer":"BRD-K19898724","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19911709","pert_iname":"BRD-K19911709","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(C2)C(=O)C2CC2)N1S(=O)(=O)c1ccccc1","inchi_key":"OGQPWMUFYHQCAG-UXHICEINSA-N","NameAliasMer":"BRD-K19911709","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19914944","pert_iname":"BRD-K19914944","canonical_smiles":"CCc1cnc(s1)N1[C@@H](CO)[C@@H]([C@@H]1C#N)c1ccc(cc1)C1=CCCCC1","inchi_key":"DBVJKEGLTFFIFT-PCCBWWKXSA-N","is_touchstone":0,"pubchem_cid":"54650153","NameAliasMer":"BRD-K19914944","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19915020","pert_iname":"BRD-K19915020","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)-c2ccccc2F)CC[C@H]1NC(=O)c1ccc2OCOc2c1","inchi_key":"RQZDEGSLOUOYBH-QUZZAMIASA-N","NameAliasMer":"BRD-K19915020","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19917828","pert_iname":"BRD-K19917828","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N(CC2CCCC2)[C@H]1C(=O)Nc1nccs1","inchi_key":"HGHULLBDNZJMJU-KRXUUXHPSA-N","NameAliasMer":"BRD-K19917828","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19919069","pert_iname":"BRD-K19919069","canonical_smiles":"CC(C)c1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)NCc5ccccc5)cc4C(=O)N3C)O2)c1","inchi_key":"RYEAYNKUHHLTHO-JNQIMCCTSA-N","is_touchstone":0,"pubchem_cid":"54654798","NameAliasMer":"BRD-K19919069","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19922318","pert_iname":"BRD-K19922318","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-n1sc2ccccc2c1=O","inchi_key":"TUPPZGFKINLCEX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"16749996","chembl_id":"CHEMBL1570441","molregno":994325,"PubChem_ID":16749996,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K19922318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19933506","pert_iname":"BRD-K19933506","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CCCC2)O1","inchi_key":"QGGFARYSPQJNIH-IVAOSVALSA-N","NameAliasMer":"BRD-K19933506","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19938940","pert_iname":"BRD-K19938940","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC1CCOCC1","inchi_key":"HJKBIQDSPUJSJY-ZZCKCESHSA-N","NameAliasMer":"BRD-K19938940","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19944193","pert_iname":"BRD-K19944193","canonical_smiles":"OC[C@H]1[C@@H]2[C@@H](CN(C(=O)C3CCCCC3)c3ccccc23)N1C(=O)Cc1ccccn1","inchi_key":"BPUUUXSWLRTDPM-GPXNEJASSA-N","NameAliasMer":"BRD-K19944193","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19949652","pert_iname":"BRD-K19949652","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)C1CCOCC1","inchi_key":"NPOMWXYRXNIYSA-DRSNIGMVSA-N","NameAliasMer":"BRD-K19949652","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19960610","pert_iname":"BRD-K19960610","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3cccnc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"PJEXWGOYWCOKCP-OHUGHZGNSA-N","NameAliasMer":"BRD-K19960610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19965545","pert_iname":"BRD-K19965545","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO","inchi_key":"SBFIZHFYYISGJV-HBGVWJBISA-N","NameAliasMer":"BRD-K19965545","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19969523","pert_iname":"BRD-K19969523","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)[C@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-ORDMVQLLSA-N","NameAliasMer":"BRD-K19969523","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19969618","pert_iname":"BRD-K19969618","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc4cnnn4CCCC1=O","inchi_key":"GHLJLHKVBJDFKH-WATLYSKOSA-N","is_touchstone":0,"pubchem_cid":"44505586","chembl_id":"CHEMBL2141332","molregno":1413283,"PubChem_ID":44505586,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K19969618","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19971276","pert_iname":"BRD-K19971276","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CC2CCOCC2)O1","inchi_key":"MTMISLSQWFYTRE-MHTWAQMVSA-N","NameAliasMer":"BRD-K19971276","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19973268","pert_iname":"BRD-K19973268","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2C)OCc3cn(CCCC1=O)nn3","inchi_key":"BGKHIKCFNCIYGU-QKNQBKEWSA-N","NameAliasMer":"BRD-K19973268","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19973744","pert_iname":"BRD-K19973744","canonical_smiles":"Cc1cc(C)cc(c1)S(=O)(=O)N1CCN(CC1)c1nc(nc2ccccc12)-c1cccs1","inchi_key":"GINHKQZNDJSWKW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44246456","chembl_id":"CHEMBL1397663","molregno":821547,"PubChem_ID":44246456,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K19973744","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19981693","pert_iname":"BRD-K19981693","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)C[C@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)c1ccccc1","inchi_key":"PPQNLGLVWDESKN-OQUNMALSSA-N","NameAliasMer":"BRD-K19981693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19982400","pert_iname":"BRD-K19982400","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc4ccc(NC(=O)Cc5ccccc5)cc4C1=O","inchi_key":"PGWILGQCTOMTBZ-DGIFUFQNSA-N","NameAliasMer":"BRD-K19982400","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19985802","pert_iname":"BRD-K19985802","canonical_smiles":"Fc1ccc(cc1)S(=O)(=O)C(=Cc1cccn1S(=O)(=O)c1cccc(c1)C#N)C#N","inchi_key":"GTRVPJBVKDIFNU-UDWIEESQSA-N","is_touchstone":0,"pubchem_cid":"44607949","chembl_id":"CHEMBL1316687","molregno":740571,"PubChem_ID":44607949,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K19985802","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19995377","pert_iname":"BRD-K19995377","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1)c1ccccc1","inchi_key":"UIBIEJVTTJAUBZ-ULUNRTEESA-N","NameAliasMer":"BRD-K19995377","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19995388","pert_iname":"BRD-K19995388","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1","inchi_key":"JDHZCDHPHAWVKT-WCXIOVBPSA-N","NameAliasMer":"BRD-K19995388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20009726","pert_iname":"BRD-K20009726","canonical_smiles":"COCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"KFBFJFZZVCOITQ-MDZRGWNJSA-N","NameAliasMer":"BRD-K20009726","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20013327","pert_iname":"BRD-K20013327","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"DEGZSTUNWMGQCY-JKSBSHDWSA-N","NameAliasMer":"BRD-K20013327","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20016217","pert_iname":"BRD-K20016217","canonical_smiles":"CCN1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]12)C(=O)NCc1ccc(F)cc1","inchi_key":"YMOXWRNKFBHBMI-ULDOEVFSSA-N","NameAliasMer":"BRD-K20016217","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20019319","pert_iname":"BRD-K20019319","canonical_smiles":"COCC(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO)c3ccccc3F","inchi_key":"YKCDBQLHOOFCLT-JKSBSHDWSA-N","NameAliasMer":"BRD-K20019319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20023110","pert_iname":"BRD-K20023110","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)CCCC(=O)N(C)C[C@H]1O2)C#N","inchi_key":"QFSKOESEFSVCGT-DZFGPLHGSA-N","NameAliasMer":"BRD-K20023110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20032161","pert_iname":"BRD-K20032161","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(CC3)C(=O)Nc3cccc(F)c3)S(C)(=O)=O)n(C)c2c1","inchi_key":"VETZMPBXASKKIE-JOCHJYFZSA-N","NameAliasMer":"BRD-K20032161","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20032520","pert_iname":"BRD-K20032520","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C","inchi_key":"FGARXSMYVPQAMN-XLNZFTOWSA-N","NameAliasMer":"BRD-K20032520","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20032655","pert_iname":"BRD-K20032655","canonical_smiles":"O=C(NNC(=O)c1ccccc1)c2csc(n2)c3ccccc3","inchi_key":"XLICFXQMCFDWPG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25668960","chembl_id":"CHEMBL1877784","molregno":1218355,"PubChem_ID":25668960,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K20032655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20037743","pert_iname":"BRD-K20037743","canonical_smiles":"COc1ccccc1CN(C)C[C@@H]2OCc3cn(CCCC(=O)N(C[C@H]2C)[C@@H](C)CO)nn3","inchi_key":"AIDUMHXRFRBIIP-MSYCTHLASA-N","NameAliasMer":"BRD-K20037743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20044426","pert_iname":"BRD-K20044426","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]([C@@H]1C(O)=O)N2C(=O)Cc1ccccn1","inchi_key":"OUKGSGKLYXRNMA-NEKRIBJYSA-N","NameAliasMer":"BRD-K20044426","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20051162","pert_iname":"BRD-K20051162","canonical_smiles":"CC(C)NC(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"CMDXATVLXHEPLP-KIFXHHALSA-N","NameAliasMer":"BRD-K20051162","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20065144","pert_iname":"BRD-K20065144","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCc2ccccc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Cc5ccncc5)cc34","inchi_key":"VAXWNMUXFDPDKL-XTIYFVLHSA-N","NameAliasMer":"BRD-K20065144","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20065789","pert_iname":"BRD-K20065789","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)-c1cccc(C)c1","inchi_key":"RZOQTESVPDTACV-CLCZQPDDSA-N","NameAliasMer":"BRD-K20065789","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20075074","pert_iname":"BRD-K20075074","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)Cc1cccnc1)c1ccc(cc1)C#CC1CCCCC1","inchi_key":"LTPPVAHCAPZBBO-PNIUZAESSA-N","NameAliasMer":"BRD-K20075074","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20079620","pert_iname":"BRD-K20079620","canonical_smiles":"COCCN(C[C@H]1[C@H]([C@H](CO)N1C(=O)C1CCC1)c1ccccc1)C(C)=O","inchi_key":"OSQWNWVEMCGIBH-SLFFLAALSA-N","NameAliasMer":"BRD-K20079620","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20081026","pert_iname":"BRD-K20081026","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(C(=O)C3CCCCC3)c3ccccc23)N1C(=O)Cc1ccccn1","inchi_key":"BPUUUXSWLRTDPM-AKFKNWHVSA-N","NameAliasMer":"BRD-K20081026","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20089037","pert_iname":"BRD-K20089037","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C","inchi_key":"IQLGILJFFYEPBE-KHCICDEESA-N","NameAliasMer":"BRD-K20089037","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20091307","pert_iname":"BRD-K20091307","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@@H](C)N(C[C@H]1C)S(C)(=O)=O","inchi_key":"CRZDWKBDRGRNEI-SXGZJXTBSA-N","NameAliasMer":"BRD-K20091307","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20093888","pert_iname":"BRD-K20093888","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)Oc3cc(ccc3S1(=O)=O)c4cccnc4","inchi_key":"IXCMNLOSFSWDKI-UMEGOILYSA-N","NameAliasMer":"BRD-K20093888","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20097363","pert_iname":"BRD-K20097363","canonical_smiles":"CC(C)CN(C[C@@H]1[C@@H]([C@@H](CO)N1C(C)=O)c1ccccc1)C(=O)c1ccccn1","inchi_key":"JYEONRJNSJJOQW-VSKRKVRLSA-N","NameAliasMer":"BRD-K20097363","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20098898","pert_iname":"BRD-K20098898","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"OORKZMYQCAZRNE-PMAPCBKXSA-N","is_touchstone":0,"pubchem_cid":"54629128","NameAliasMer":"BRD-K20098898","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20099363","pert_iname":"BRD-K20099363","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1ccc(cc1)C#N)C(=O)N1CCCCC1","inchi_key":"XBUYKONZLQYBJN-KJKFISAKSA-N","is_touchstone":0,"pubchem_cid":"54649452","NameAliasMer":"BRD-K20099363","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20103689","pert_iname":"BRD-K20103689","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(F)cc2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"KAJKYFHMOFZFFV-WYEJZRMESA-N","NameAliasMer":"BRD-K20103689","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20107219","pert_iname":"BRD-K20107219","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)NC[C@H]1C","inchi_key":"ORFROPTWDCALKP-STXHMFSFSA-N","NameAliasMer":"BRD-K20107219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20109053","pert_iname":"BRD-K20109053","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(Cc4cccc(F)c4)CC3)C(=O)C3CC3)n(C)c2c1","inchi_key":"JYNWHADBVHDRHI-VWLOTQADSA-N","is_touchstone":0,"pubchem_cid":"60185092","chembl_id":"CHEMBL3186722","molregno":1676013,"PubChem_ID":60185092,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K20109053","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20112532","pert_iname":"BRD-K20112532","canonical_smiles":"Nc1c(C#N)sc2nc(cc(c3ccc(Cl)cc3)c12)C4CC4","inchi_key":"AYQQGYIYYGFQGA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"790989","chembl_id":"CHEMBL1487646","molregno":911530,"PubChem_ID":790989,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K20112532","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20119687","pert_iname":"BRD-K20119687","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc3OCOc3c2)Oc4cc(ccc4S1(=O)=O)c5ccccc5","inchi_key":"YBZIDMTZSSULOY-VKIDHGPPSA-N","NameAliasMer":"BRD-K20119687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20120164","pert_iname":"BRD-K20120164","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cc(OC)cc(OC)c1)C[C@]31CN(C1)C(=O)Nc1c(C)noc1C","inchi_key":"JYXKBTOWIVBRMW-RUZDIDTESA-N","NameAliasMer":"BRD-K20120164","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K20121961","pert_iname":"BRD-K20121961","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1)c1ccccc1","inchi_key":"UIBIEJVTTJAUBZ-KJCNKPTMSA-N","NameAliasMer":"BRD-K20121961","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K20197338","pert_iname":"BRD-K20197338","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)CC[C@H]12","inchi_key":"LOPBZILAZMWERO-ZSLRCHCDSA-N","is_touchstone":0,"pubchem_cid":"54657749","NameAliasMer":"BRD-K20197338","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K20216424","pert_iname":"BRD-K20216424","canonical_smiles":"CC(=O)N1[C@H](CO)[C@H]2[C@@H]1CN(c1ccccc21)S(=O)(=O)c1ccc(F)cc1","inchi_key":"KXLUOHYQIRXECE-IPMKNSEASA-N","NameAliasMer":"BRD-K20216424","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K20281332","pert_iname":"BRD-K20281332","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CC2CCCC2)O1","inchi_key":"QGGFARYSPQJNIH-BURNTYAHSA-N","NameAliasMer":"BRD-K20281332","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K20310932","pert_iname":"BRD-K20310932","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCCN2CCOCC2)C=C[C@H]1NS(=O)(=O)c1ccccc1F","inchi_key":"XLDWFJCTUAPIOT-QXAKKESOSA-N","is_touchstone":0,"pubchem_cid":"54638454","NameAliasMer":"BRD-K20310932","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K20342806","pert_iname":"BRD-K20342806","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1O[C@@H](CO)[C@H](NS(=O)(=O)c2cccc(F)c2)C=C1","inchi_key":"BAJOMULNWMTCGT-JQHSSLGASA-N","NameAliasMer":"BRD-K20342806","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20342961","pert_iname":"BRD-K20342961","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cscn4)cc3C(=O)N2C)O1","inchi_key":"MBWHXZFHLNKYMT-NQSCKRDGSA-N","NameAliasMer":"BRD-K20342961","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K20347026","pert_iname":"BRD-K20347026","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"NXVHKURFMFTURR-IMWIBFENSA-N","is_touchstone":0,"pubchem_cid":"54620982","NameAliasMer":"BRD-K20347026","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K20428479","pert_iname":"BRD-K20428479","canonical_smiles":"CCC(=O)N1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)OC","inchi_key":"HISNYEFWMKAJQA-BEKAIBRUSA-N","NameAliasMer":"BRD-K20428479","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20429911","pert_iname":"BRD-K20429911","canonical_smiles":"OC[C@H]1[C@@H]2[C@@H](CN(C(=O)c3ccncc3)c3ccccc23)N1C(=O)c1ccccn1","inchi_key":"IBDAQUBWSFJDHC-HKBOAZHASA-N","NameAliasMer":"BRD-K20429911","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20433775","pert_iname":"BRD-K20433775","canonical_smiles":"O[C@H]1CN[C@H]2CC[C@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)O[C@@H]2COC1","inchi_key":"UTTUQCGEIXLGEI-LNRXMEIDSA-N","NameAliasMer":"BRD-K20433775","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20441249","pert_iname":"BRD-K20441249","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"RRCKKFPVDDPSKT-DSKINZAPSA-N","NameAliasMer":"BRD-K20441249","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20449903","pert_iname":"BRD-K20449903","canonical_smiles":"OC[C@@H]1[C@@H]([C@H]2CN(CCCCN12)S(=O)(=O)c1cccs1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"DTWGTGRILLYOKN-ACXDTAFXSA-N","NameAliasMer":"BRD-K20449903","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20462402","pert_iname":"BRD-K20462402","canonical_smiles":"OC[C@@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)Cc1ccccn1)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"NAUONXSUQMPPJH-INNMJMHTSA-N","NameAliasMer":"BRD-K20462402","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20469405","pert_iname":"BRD-K20469405","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC(F)(F)F)C[C@@H]2[C@H]1Oc3ccc(NC(=O)c4ccc5OCOc5c4)cc23","inchi_key":"IXBLMXNUAYKSQM-BJKXHWDHSA-N","NameAliasMer":"BRD-K20469405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20479120","pert_iname":"BRD-K20479120","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO)N(C)C","inchi_key":"RCIJUMNSSGEJFF-CSODHUTKSA-N","NameAliasMer":"BRD-K20479120","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20490522","pert_iname":"BRD-K20490522","canonical_smiles":"CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H]([C@@H]2C1)c1ccc(cc1)-c1ccc(cc1)C(=O)N(C)C","inchi_key":"XKMPVOSJABXCIB-ISJGIBHGSA-N","is_touchstone":0,"pubchem_cid":"54666610","NameAliasMer":"BRD-K20490522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20492338","pert_iname":"BRD-K20492338","canonical_smiles":"Nc1nc2ccccc2n1-c1nc(NCc2ccccc2)c2ccccc2n1","inchi_key":"ACESCAOJCUGDGU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"50918585","NameAliasMer":"BRD-K20492338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20497962","pert_iname":"BRD-K20497962","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)c4ccncc4)cc3CC1=O","inchi_key":"SPNWIHHPPMUGLU-NKQBKRSGSA-N","NameAliasMer":"BRD-K20497962","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20500634","pert_iname":"BRD-K20500634","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"HAVPCKYPPPKWEI-OWOAZTCBSA-N","NameAliasMer":"BRD-K20500634","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20501513","pert_iname":"BRD-K20501513","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","inchi_key":"RGRLROMATPOZOC-HQKZVIGLSA-N","NameAliasMer":"BRD-K20501513","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20505830","pert_iname":"BRD-K20505830","canonical_smiles":"COCC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)Nc1ccccc1F","inchi_key":"JQIVWCFXIXDPKG-XJUOHMSHSA-N","NameAliasMer":"BRD-K20505830","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20510412","pert_iname":"BRD-K20510412","canonical_smiles":"Cc1ccc(cc1)C(=O)/N=c2/cccc[nH]2","inchi_key":"BSVQSENXORJKSQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"327120","NameAliasMer":"BRD-K20510412","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20517870","pert_iname":"BRD-K20517870","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccncc2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)NC5CCCC5)cc34","inchi_key":"CSQKNNUUWCECGY-ASASOQJESA-N","NameAliasMer":"BRD-K20517870","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20531360","pert_iname":"BRD-K20531360","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C1=O","inchi_key":"DFAHTHVTMMOLJD-KYALDGGBSA-N","NameAliasMer":"BRD-K20531360","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20537503","pert_iname":"BRD-K20537503","canonical_smiles":"CCS(=O)(=O)N1C[C@@]2(C1)CN(Cc1ccc3OCOc3c1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C","inchi_key":"PXYBFBFRDGPFAL-NRFANRHFSA-N","NameAliasMer":"BRD-K20537503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20554239","pert_iname":"BRD-K20554239","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H](CNC(=O)c2ccncc2)N1CC1CCCC1)c1ccccc1","inchi_key":"XOPCKECUHROKNF-YPAWHYETSA-N","NameAliasMer":"BRD-K20554239","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20555183","pert_iname":"BRD-K20555183","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccn3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1ccccc1Cl","inchi_key":"DHFBNNLIQXQYTF-SEXOINJZSA-N","NameAliasMer":"BRD-K20555183","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20555710","pert_iname":"BRD-K20555710","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@H]([C@@H]1C(=O)NCc1ccccn1)N2CC1CC1","inchi_key":"PXBRKQJFGKGCEB-YDQUQSOGSA-N","NameAliasMer":"BRD-K20555710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20578716","pert_iname":"BRD-K20578716","canonical_smiles":"CCCC#Cc1cnc2O[C@@H](CN(C)C(=O)Nc3cccc(F)c3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"QSIOMQGNLKPVMQ-GLDPYIMESA-N","is_touchstone":0,"pubchem_cid":"54619062","NameAliasMer":"BRD-K20578716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20582542","pert_iname":"BRD-K20582542","canonical_smiles":"CCCC#Cc1ccc2c(O[C@H](CN(C)CC3CCOCC3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"YPWSXDREONXLFW-STWLZBDKSA-N","NameAliasMer":"BRD-K20582542","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20585111","pert_iname":"BRD-K20585111","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2C(=O)Nc1ccc(F)cc1","inchi_key":"ARSUAUPWLYNDSQ-UBRQYEGLSA-N","NameAliasMer":"BRD-K20585111","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20597651","pert_iname":"BRD-K20597651","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"JVHWMDYUDFIPKY-VKIDHGPPSA-N","NameAliasMer":"BRD-K20597651","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20601561","pert_iname":"BRD-K20601561","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(CC1)C(=O)CC1CC1)C(=O)CC1CC1","inchi_key":"RXKCHXZGFSIKGE-JOCHJYFZSA-N","NameAliasMer":"BRD-K20601561","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20604601","pert_iname":"BRD-K20604601","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCc3ccccc3C2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)Cc6ccncc6)cc45","inchi_key":"ZUSAVEKAEPAMKG-VPCZVLKOSA-N","NameAliasMer":"BRD-K20604601","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20609812","pert_iname":"BRD-K20609812","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)NC[C@]31CN(C1)C(=O)Nc1ccc2OCOc2c1","inchi_key":"VIJMTLJWVSNMKE-QGZVFWFLSA-N","NameAliasMer":"BRD-K20609812","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20616644","pert_iname":"BRD-K20616644","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O","inchi_key":"UTVLUISVXZSARP-GMERYBDXSA-N","is_touchstone":0,"pubchem_cid":"54615639","chembl_id":"CHEMBL2355295","molregno":1532484,"PubChem_ID":54615639,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K20616644","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20617704","pert_iname":"BRD-K20617704","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"DVUZCPZOEGBIKA-CSODHUTKSA-N","NameAliasMer":"BRD-K20617704","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20624574","pert_iname":"BRD-K20624574","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCCCC[C@H](C)Oc4ccc(NC(=O)CCC(F)(F)F)cc4C1=O","inchi_key":"BZCYEFWYEYUQFU-LRKPSKMWSA-N","is_touchstone":0,"pubchem_cid":"44617183","NameAliasMer":"BRD-K20624574","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20625691","pert_iname":"BRD-K20625691","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc3ccc(NC(=O)C4CC4)cc3CC1=O","inchi_key":"DOOBYGIWRRWMMH-OUDXUNEISA-N","is_touchstone":0,"pubchem_cid":"54614204","NameAliasMer":"BRD-K20625691","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20652606","pert_iname":"BRD-K20652606","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)c1ccccc1F)-c1cccc(c1)C#N","inchi_key":"GUNIHDHNDNIIMI-NIJXNBFTSA-N","NameAliasMer":"BRD-K20652606","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20658410","pert_iname":"BRD-K20658410","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(CCCCN12)S(=O)(=O)c1cccs1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"DTWGTGRILLYOKN-HOCVFBEKSA-N","NameAliasMer":"BRD-K20658410","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20718732","pert_iname":"BRD-K20718732","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4ccc(NC(=O)Nc5ccc6OCOc6c5)cc4C1=O","inchi_key":"SIHGKWCNYKQFFR-IOAOZTLTSA-N","is_touchstone":0,"pubchem_cid":"44484048","NameAliasMer":"BRD-K20718732","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20721504","pert_iname":"BRD-K20721504","canonical_smiles":"CO[C@@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"GUZASBNVYSIPQO-KHYOSLBOSA-N","NameAliasMer":"BRD-K20721504","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20725229","pert_iname":"BRD-K20725229","canonical_smiles":"OC[C@@H]1[C@@H]([C@H](C#N)N1C(=O)Nc1cccc(F)c1)c1ccccc1","inchi_key":"NDKYDEPQZPJKDZ-GVDBMIGSSA-N","NameAliasMer":"BRD-K20725229","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20729616","pert_iname":"BRD-K20729616","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)Cc1ccccn1","inchi_key":"CZFNYPFIGBHAGJ-GGUMNFRJSA-N","NameAliasMer":"BRD-K20729616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20732958","pert_iname":"BRD-K20732958","canonical_smiles":"COc1cccc(NC(=O)N2C[C@@H]3[C@H]([C@@H](CO)N3C(=O)C2)c2ccc(cc2)C#CCC2CCCC2)c1","inchi_key":"GTCWMVFGOIOCEG-STROYTFGSA-N","NameAliasMer":"BRD-K20732958","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20736932","pert_iname":"BRD-K20736932","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2Cc1cccnc1","inchi_key":"VJGVMCSFSOLAAN-LGKPFJOYSA-N","NameAliasMer":"BRD-K20736932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20740790","pert_iname":"BRD-K20740790","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc4ccc(NC(=O)CCCN(C)C)cc4C1=O","inchi_key":"QIAXFYSMNZCFQH-CJYOKPGZSA-N","NameAliasMer":"BRD-K20740790","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20741178","pert_iname":"BRD-K20741178","canonical_smiles":"CCCNC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H]1C)OC","inchi_key":"JIFPRSYXXRNMQX-IEGUWTFLSA-N","NameAliasMer":"BRD-K20741178","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20754058","pert_iname":"BRD-K20754058","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccn1","inchi_key":"ZTXXWNNQGVNFQF-IMWIBFENSA-N","NameAliasMer":"BRD-K20754058","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20757362","pert_iname":"BRD-K20757362","canonical_smiles":"CCCNC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3cccnc3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","inchi_key":"CHKBOEGZXMMFCS-ZYLNGJIFSA-N","NameAliasMer":"BRD-K20757362","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20758354","pert_iname":"BRD-K20758354","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]2COc2ccc(NC(=O)c3ccccc3Cl)cc2C1=O","inchi_key":"KEGRQPVLAXHQPZ-ZRCAFCQKSA-N","NameAliasMer":"BRD-K20758354","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20761826","pert_iname":"BRD-K20761826","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)CCCN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"AIBBTECRVWULHH-APSVEGKFSA-N","NameAliasMer":"BRD-K20761826","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20763692","pert_iname":"BRD-K20763692","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@H]2N(Cc2ccc3OCOc3c2)C1","inchi_key":"TYHBJRPCTKOJBR-URFJDIBFSA-N","NameAliasMer":"BRD-K20763692","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20763958","pert_iname":"BRD-K20763958","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C","inchi_key":"DDFXZAACYDZOLE-IECBHUPTSA-N","NameAliasMer":"BRD-K20763958","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20766305","pert_iname":"BRD-K20766305","canonical_smiles":"Cc1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)S(=O)(=O)c1cccc(F)c1","inchi_key":"CZBKXPNWISBRTA-BFLUCZKCSA-N","is_touchstone":0,"pubchem_cid":"60190979","NameAliasMer":"BRD-K20766305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20790586","pert_iname":"BRD-K20790586","canonical_smiles":"CN(C)CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2C(=O)Nc1cc(F)ccc1F","inchi_key":"CIBCEUNPWMQAQP-RGGPELTISA-N","NameAliasMer":"BRD-K20790586","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20792495","pert_iname":"BRD-K20792495","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","inchi_key":"PSOBHRQFTWDSLH-XGHQBKJUSA-N","NameAliasMer":"BRD-K20792495","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20793945","pert_iname":"BRD-K20793945","canonical_smiles":"CN1CCN(CC1)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2Cc1ccncc1","inchi_key":"BSTTWZJBQFNDNI-HVJHZFLKSA-N","NameAliasMer":"BRD-K20793945","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20806007","pert_iname":"BRD-K20806007","canonical_smiles":"COc1ccccc1C#Cc2ccc3c(O[C@H](CN(C)Cc4cccnc4)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c2","inchi_key":"AWBBMFXXCINDIY-QFWOEDSFSA-N","NameAliasMer":"BRD-K20806007","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20806847","pert_iname":"BRD-K20806847","canonical_smiles":"CC(C)CC#Cc1cnc2O[C@H](CN(C)C(=O)c3cccc(F)c3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"DGMJKRBCRMVRNT-WZOHSFFVSA-N","NameAliasMer":"BRD-K20806847","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20807411","pert_iname":"BRD-K20807411","canonical_smiles":"C[C@H](O)C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(CC3CCOCC3)C[C@@H]12","inchi_key":"BFTPGHPTOTYTCQ-IODBPXAYSA-N","is_touchstone":0,"pubchem_cid":"54669275","NameAliasMer":"BRD-K20807411","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20810283","pert_iname":"BRD-K20810283","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1ccccn1","inchi_key":"PXGCQOQEEDCUOW-CQOQZXRMSA-N","NameAliasMer":"BRD-K20810283","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20820984","pert_iname":"BRD-K20820984","canonical_smiles":"COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1","inchi_key":"QOIMCQVGUSYUFV-SCWSEQNSSA-N","NameAliasMer":"BRD-K20820984","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20822925","pert_iname":"BRD-K20822925","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC(F)(F)F)C[C@H]2[C@@H]1Oc3ccc(NC(=O)c4ccc5OCOc5c4)cc23","inchi_key":"IXBLMXNUAYKSQM-YKHKRFOZSA-N","NameAliasMer":"BRD-K20822925","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20824632","pert_iname":"BRD-K20824632","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3c(NS(=O)(=O)C)cccc3C1=O","inchi_key":"DFZXWWYSPBEGFY-MCFFVMPBSA-N","NameAliasMer":"BRD-K20824632","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20827004","pert_iname":"BRD-K20827004","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H](C#N)N1C(=O)c1cccc(F)c1)c1ccc(cc1)C1=CCCCC1","inchi_key":"BSEGMNXKWUIHHS-DNVJHFABSA-N","NameAliasMer":"BRD-K20827004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20827972","pert_iname":"BRD-K20827972","canonical_smiles":"C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2C(C)=O)c1ccccc1","inchi_key":"GHJDVSDORYSUSR-DTDUXPSVSA-N","is_touchstone":0,"pubchem_cid":"54661407","NameAliasMer":"BRD-K20827972","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20834925","pert_iname":"BRD-K20834925","canonical_smiles":"COc1ccc(CNC(=O)c2cc3CN([C@@H](CCO)c3c(n2)-c2cccc(c2)-c2cccc(c2)C#N)[S@@](=O)C(C)(C)C)cc1","inchi_key":"NEVKZQRLDPRUMB-JCFUSDQVSA-N","NameAliasMer":"BRD-K20834925","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20848134","pert_iname":"BRD-K20848134","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"ZQFGNRPCSITOFH-JPHIWRERSA-N","NameAliasMer":"BRD-K20848134","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K21047238","pert_iname":"BRD-K21047238","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)C6CCOCC6)cc45","inchi_key":"AJGJMULVCJFZBU-UQCMEGJUSA-N","NameAliasMer":"BRD-K21047238","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K21075720","pert_iname":"BRD-K21075720","canonical_smiles":"CCCNC(=O)N1C[C@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"JRGGKERBHXAIAP-ZDXQCDESSA-N","NameAliasMer":"BRD-K21075720","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K21082546","pert_iname":"BRD-K21082546","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)N3CCCCC3)O[C@@H]2COc2ccc(NC(=O)c3cccs3)cc2C1=O","inchi_key":"IFOOEWPAOUEVPY-SYYKKAFVSA-N","NameAliasMer":"BRD-K21082546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21084378","pert_iname":"BRD-K21084378","canonical_smiles":"COc1ccccc1c2ccc3c(O[C@H](CN(C)S(=O)(=O)c4ccc(F)cc4)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c2","inchi_key":"NAXOUWLFRBOFLI-ASHZAFPQSA-N","NameAliasMer":"BRD-K21084378","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K21095834","pert_iname":"BRD-K21095834","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CN(Cc4ccccc4OC)C3)C(=O)C3CC3)n(C)c2c1","inchi_key":"GPKISOQNMJYSOP-QHCPKHFHSA-N","NameAliasMer":"BRD-K21095834","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K21110399","pert_iname":"BRD-K21110399","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)CCCN(C)C)cc3C1=O","inchi_key":"ZBIOHAJTVJFZBG-NPJKBUODSA-N","is_touchstone":0,"pubchem_cid":"54617262","NameAliasMer":"BRD-K21110399","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21113341","pert_iname":"BRD-K21113341","canonical_smiles":"CC=Cc1ccc2N[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)S(=O)(=O)c1ccc(C)cc1","inchi_key":"OOFBFCVUWHAFML-QFBUSRTPSA-N","NameAliasMer":"BRD-K21113341","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K21125707","pert_iname":"BRD-K21125707","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)N3CCN(C)CC3)OCc4cn(CCCC1=O)nn4","inchi_key":"AFGWKCDRVGDDFW-DRLORSAXSA-N","NameAliasMer":"BRD-K21125707","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K21152785","pert_iname":"BRD-K21152785","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc3ncc(cc3C1=O)c4ccc(C#N)cc4","inchi_key":"KJZOGGIMPWHLRO-LZJCXSABSA-N","NameAliasMer":"BRD-K21152785","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K21154786","pert_iname":"BRD-K21154786","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)S(=O)(=O)c1ccccc1F","inchi_key":"CDWHBYURKNRNSH-FVRPBGSPSA-N","is_touchstone":0,"pubchem_cid":"60184961","NameAliasMer":"BRD-K21154786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21159035","pert_iname":"BRD-K21159035","canonical_smiles":"OC[C@H]1Nc2ccc(Br)cc2[C@@H]2[C@H]1CCN2C(=O)c1ccccn1","inchi_key":"RJOUIUOITMHMDJ-VUCTXSBTSA-N","NameAliasMer":"BRD-K21159035","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21161559","pert_iname":"BRD-K21161559","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"OISGRMDYSXSLAB-QHERXFFYSA-N","NameAliasMer":"BRD-K21161559","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21163701","pert_iname":"BRD-K21163701","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cc(F)ccc2F)C[C@H]3[C@@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"JRAPIMFHFBSUKE-BNGZEQNASA-N","NameAliasMer":"BRD-K21163701","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21165668","pert_iname":"BRD-K21165668","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc3ncc(C#Cc4ccc(cc4)C(F)(F)F)cc3C1=O","inchi_key":"HYHNGJQOQBBFBA-ISCCLHIJSA-N","is_touchstone":0,"pubchem_cid":"44493094","NameAliasMer":"BRD-K21165668","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21170640","pert_iname":"BRD-K21170640","canonical_smiles":"COc1cccc(OC)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl","inchi_key":"XXKNTBJVHXIPJC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44607576","chembl_id":"CHEMBL1550998","molregno":974882,"PubChem_ID":44607576,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K21170640","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21179706","pert_iname":"BRD-K21179706","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","inchi_key":"IMTXHMNNEPVREU-GCKMJXCFSA-N","NameAliasMer":"BRD-K21179706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21193980","pert_iname":"BRD-K21193980","canonical_smiles":"CN(C)CC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@@H]12)C(=O)C1CCCC1","inchi_key":"RUEQMWBYCIOYOY-GVAUOCQISA-N","is_touchstone":0,"pubchem_cid":"54669493","NameAliasMer":"BRD-K21193980","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21200579","pert_iname":"BRD-K21200579","canonical_smiles":"CCCNC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C11CN(CCC(F)(F)F)C1","inchi_key":"AWLFNFDCGKZKJX-HZPDHXFCSA-N","NameAliasMer":"BRD-K21200579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21209030","pert_iname":"BRD-K21209030","canonical_smiles":"COc1cccc(CN(C)C[C@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@@H]2C)[C@H](C)CO)c1","inchi_key":"JYPGTBVWUBFVKL-DDFCPOBKSA-N","NameAliasMer":"BRD-K21209030","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21216453","pert_iname":"BRD-K21216453","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]1N2Cc1ccccc1","inchi_key":"VLQJEDUGSYPRCL-MMTHZHQFSA-N","NameAliasMer":"BRD-K21216453","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21217422","pert_iname":"BRD-K21217422","canonical_smiles":"COCC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)C1CCCCC1","inchi_key":"KDYLLPKCSGYBGM-MQSCRBSSSA-N","NameAliasMer":"BRD-K21217422","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21230248","pert_iname":"BRD-K21230248","canonical_smiles":"CC(C)NC(=O)N1[C@@H]2Cn3c(ccc(-c4cccc(c4)C(=O)N(C)C)c3=O)[C@H]1[C@H]([C@@H]2CO)C(O)=O","inchi_key":"HBVVCYLQQFLTLW-PBASOCQRSA-N","NameAliasMer":"BRD-K21230248","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21232697","pert_iname":"BRD-K21232697","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)S(=O)(=O)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"IGDQWSJWXZKUIQ-DOXZYTNZSA-N","NameAliasMer":"BRD-K21232697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21237738","pert_iname":"BRD-K21237738","canonical_smiles":"OCC#CCSc1nnc(o1)c2cccc3ccccc23","inchi_key":"NPBWOHGXTXQHGH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3152427","chembl_id":"CHEMBL1271323","molregno":710574,"PubChem_ID":3152427,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K21237738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21246672","pert_iname":"BRD-K21246672","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)C1CCC1","inchi_key":"NXDZZIAGJJMBGZ-GIFXNVAJSA-N","NameAliasMer":"BRD-K21246672","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21259057","pert_iname":"BRD-K21259057","canonical_smiles":"CNC[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"XZCLZSCKQUIJEK-WHSLLNHNSA-N","NameAliasMer":"BRD-K21259057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21281680","pert_iname":"BRD-K21281680","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@@H](CO)O1)c5ccccc5","inchi_key":"SNGIXDWGPLKZOT-DJILIAROSA-N","NameAliasMer":"BRD-K21281680","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21285939","pert_iname":"BRD-K21285939","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(C[C@H]1C)C(C)=O","inchi_key":"BBRWISDMGXAAHU-WYEJZRMESA-N","NameAliasMer":"BRD-K21285939","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21299908","pert_iname":"BRD-K21299908","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(C1)C(=O)c1cccnc1)S(C)(=O)=O","inchi_key":"LSJSAHPGTKBBIY-GOSISDBHSA-N","NameAliasMer":"BRD-K21299908","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21305828","pert_iname":"BRD-K21305828","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCc3cnnn3CCCC1=O","inchi_key":"FSJQCDSATLDVBC-DRSNIGMVSA-N","NameAliasMer":"BRD-K21305828","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21305994","pert_iname":"BRD-K21305994","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3c(C)noc3C)ccc2OC[C@H](C)NC[C@@H]1C","inchi_key":"LINNEEFEDHMFDS-PJSUUKDQSA-N","NameAliasMer":"BRD-K21305994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21317335","pert_iname":"BRD-K21317335","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc(c2)C(=O)O)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"QELHGDMSGADVOM-IHMCZWCLSA-N","NameAliasMer":"BRD-K21317335","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21325303","pert_iname":"BRD-K21325303","canonical_smiles":"CCCNC(=O)N(C[C@H]1N[C@H](CO)[C@@H]1c1ccccc1)Cc1cccnc1","inchi_key":"XOSRJLRYQHSFFK-VAMGGRTRSA-N","is_touchstone":0,"pubchem_cid":"60192910","NameAliasMer":"BRD-K21325303","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21340447","pert_iname":"BRD-K21340447","canonical_smiles":"COCC(=O)N1C[C@]2(CCN(Cc3cccnc3)CC2)c2c([C@@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"IWOCERDKTBEBEC-QHCPKHFHSA-N","NameAliasMer":"BRD-K21340447","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21363211","pert_iname":"BRD-K21363211","canonical_smiles":"CNC[C@H]1OCc2cnnn2CCCC(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"FOLOUAULJSJVDY-UMVBOHGHSA-N","NameAliasMer":"BRD-K21363211","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21364577","pert_iname":"BRD-K21364577","canonical_smiles":"CC(C)[C@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"RFSXMDVZFWHRJB-RRHHDSEZSA-N","NameAliasMer":"BRD-K21364577","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21374126","pert_iname":"BRD-K21374126","canonical_smiles":"COCC(=O)NC[C@@H]1[C@H]([C@@H](CO)N1C(=O)c1ccccc1)c1ccccc1","inchi_key":"HYTBDRSJFLLOBU-QWFCFKBJSA-N","is_touchstone":0,"pubchem_cid":"54651250","NameAliasMer":"BRD-K21374126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21384842","pert_iname":"BRD-K21384842","canonical_smiles":"CN(C)c1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@H]3CO)c2c1","inchi_key":"WXYXTVXIMWIJFY-RAKJYXHLSA-N","NameAliasMer":"BRD-K21384842","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21386069","pert_iname":"BRD-K21386069","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"PIYRLUCWZXVSBU-HOIFWPIMSA-N","NameAliasMer":"BRD-K21386069","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21387011","pert_iname":"BRD-K21387011","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"NPRRWKGRZALGNG-MSZDEVHKSA-N","is_touchstone":0,"pubchem_cid":"44496450","NameAliasMer":"BRD-K21387011","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21389281","pert_iname":"BRD-K21389281","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"ZCWFLIQXFDCFQH-ZQIYOYMASA-N","NameAliasMer":"BRD-K21389281","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21400342","pert_iname":"BRD-K21400342","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1[C@H](CO)N([C@@H]1C#N)C(=O)C1CC1","inchi_key":"NDTMOTIIGWPVNE-BHIFYINESA-N","NameAliasMer":"BRD-K21400342","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21400518","pert_iname":"BRD-K21400518","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CN(CC4CCOCC4)C3)S(C)(=O)=O)n(C)c2c1","inchi_key":"INWARQYYCUDDQJ-FQEVSTJZSA-N","NameAliasMer":"BRD-K21400518","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21401822","pert_iname":"BRD-K21401822","canonical_smiles":"O=C(NCCc1nc2ccccc2n1CCOc1ccc2cccnc2c1)C1CCCCC1","inchi_key":"OOAMKTKUUHRRBR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138117","NameAliasMer":"BRD-K21401822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21407905","pert_iname":"BRD-K21407905","canonical_smiles":"CCCN(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO)C3=CCCCC3","inchi_key":"GQEOHDGNFBZEER-YDHSSHFGSA-N","is_touchstone":0,"pubchem_cid":"54619353","NameAliasMer":"BRD-K21407905","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21421563","pert_iname":"BRD-K21421563","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3c(NS(=O)(=O)C)cccc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"IAKBBZLEORGFOS-IEGUWTFLSA-N","NameAliasMer":"BRD-K21421563","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21448715","pert_iname":"BRD-K21448715","canonical_smiles":"CN1[C@@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)-c1ccccc1F)S(=O)(=O)c1cccc(C)c1","inchi_key":"RVAJSSWYGUKEHO-QGUKFAFCSA-N","NameAliasMer":"BRD-K21448715","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21453542","pert_iname":"BRD-K21453542","canonical_smiles":"CC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)c1ccccn1","inchi_key":"VFSMDQOZXWCDPD-ZWKOTPCHSA-N","NameAliasMer":"BRD-K21453542","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21453918","pert_iname":"BRD-K21453918","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)Cc1ccccn1)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"NAUONXSUQMPPJH-CERRFVOPSA-N","NameAliasMer":"BRD-K21453918","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21458727","pert_iname":"BRD-K21458727","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"KBNILDCQMNAARZ-LJKQEARRSA-N","NameAliasMer":"BRD-K21458727","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21463062","pert_iname":"BRD-K21463062","canonical_smiles":"CN(C)C(=O)C[C@@H]1O[C@@H](CO)[C@@H](NC(=O)c2ccc(F)cc2)C=C1","inchi_key":"AKLLRXAVVXEIMF-ILXRZTDVSA-N","NameAliasMer":"BRD-K21463062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21472896","pert_iname":"BRD-K21472896","canonical_smiles":"C[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)c1ccccc1","inchi_key":"YSDDRAAKFDNITG-JOCLIGHLSA-N","NameAliasMer":"BRD-K21472896","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21473123","pert_iname":"BRD-K21473123","canonical_smiles":"C[C@@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]2N1C)c1ccccc1","inchi_key":"XRCXBUPUCMDVHO-PJVFYWIPSA-N","NameAliasMer":"BRD-K21473123","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21478308","pert_iname":"BRD-K21478308","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCc3ccccc3C2)CC[C@H]1NC(=O)Nc1cc(F)ccc1F","inchi_key":"BOSRLBMZBBTOKS-CZTZKLFOSA-N","NameAliasMer":"BRD-K21478308","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21482967","pert_iname":"BRD-K21482967","canonical_smiles":"Cc1nc2ccccn2c1P(=O)(c1ccccc1)c1ccccc1","inchi_key":"KDFKDJBJZCEIIU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"54577524","NameAliasMer":"BRD-K21482967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21483310","pert_iname":"BRD-K21483310","canonical_smiles":"CCCNC(=O)N1C[C@]2(CN(C2)S(C)(=O)=O)c2c([C@@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"HFAAOHKNTOJTBC-KRWDZBQOSA-N","NameAliasMer":"BRD-K21483310","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21494224","pert_iname":"BRD-K21494224","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3cc(ccc3S1(=O)=O)c4ccccc4C","inchi_key":"VHCZRFPKNWPULV-TYPXCFOJSA-N","NameAliasMer":"BRD-K21494224","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21498052","pert_iname":"BRD-K21498052","canonical_smiles":"COCC(=O)N1C[C@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)-c1ccccc1F","inchi_key":"ZZVYHDNDRLPCJL-JQVVWYNYSA-N","is_touchstone":0,"pubchem_cid":"60190975","NameAliasMer":"BRD-K21498052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21498250","pert_iname":"BRD-K21498250","canonical_smiles":"CO[C@H](CN(C)C(=O)c1ccc2OCOc2c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"KWUJCNXGEDOTIS-SAHWJRBASA-N","NameAliasMer":"BRD-K21498250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21501851","pert_iname":"BRD-K21501851","canonical_smiles":"CCCNC(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1cccc(F)c1","inchi_key":"ANNVFFHLHGZAGR-ACDBMABISA-N","NameAliasMer":"BRD-K21501851","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21503128","pert_iname":"BRD-K21503128","canonical_smiles":"CN(C[C@@H]1[C@H]([C@H](CO)N1C(=O)C1CC1)c1ccc(cc1)-c1cccnc1)C(C)=O","inchi_key":"FDVJJZIWDWLSSN-BHIFYINESA-N","NameAliasMer":"BRD-K21503128","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21509488","pert_iname":"BRD-K21509488","canonical_smiles":"C[C@H](O)C#Cc1ccc2c(O[C@H](CN(C)Cc3ccc(cc3)c4ccccc4)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"AXBJPSYRCLUHNL-TXHDDHBJSA-N","NameAliasMer":"BRD-K21509488","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21516480","pert_iname":"BRD-K21516480","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"SACXWSAQDFIOTK-NSWWAWACSA-N","is_touchstone":0,"pubchem_cid":"44498628","NameAliasMer":"BRD-K21516480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21528100","pert_iname":"BRD-K21528100","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO","inchi_key":"JXWMWOXWMMUZLT-LGPLSSKUSA-N","NameAliasMer":"BRD-K21528100","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21536131","pert_iname":"BRD-K21536131","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCn2cc(nn2)C2(O)CCCC2)O[C@@H]1CO","inchi_key":"OLUPXTRBOWIZHH-IMFGXOCKSA-N","NameAliasMer":"BRD-K21536131","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21537090","pert_iname":"BRD-K21537090","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1Cl)C[C@]31CN(C1)C(=O)C1CC1","inchi_key":"CZCWAHPUBYSOTP-JOCHJYFZSA-N","NameAliasMer":"BRD-K21537090","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21539100","pert_iname":"BRD-K21539100","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(C(=O)C3CCOCC3)c3ccccc23)N1C(=O)Cc1ccccc1","inchi_key":"QALVRHUHRKABFC-AKFKNWHVSA-N","NameAliasMer":"BRD-K21539100","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21547311","pert_iname":"BRD-K21547311","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1ccc2OCOc2c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1","inchi_key":"QPCRGZWITIZHEP-DGGJZMOXSA-N","NameAliasMer":"BRD-K21547311","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21549522","pert_iname":"BRD-K21549522","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)C2CCCCC2)CC[C@@H]1NC(=O)CN1CCOCC1","inchi_key":"ASLPZONUTGKWLH-DYXWJJEUSA-N","NameAliasMer":"BRD-K21549522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21558506","pert_iname":"BRD-K21558506","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccnc2)C[C@H]3[C@@H]1Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34","inchi_key":"MZNDQAVBBCTOIA-IXVWUCSXSA-N","NameAliasMer":"BRD-K21558506","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21569926","pert_iname":"BRD-K21569926","canonical_smiles":"C(N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1cncnc1)c1ccc2OCOc2c1","inchi_key":"COTFTVJKWALVFA-JHDGKUDLSA-N","is_touchstone":0,"pubchem_cid":"60185455","NameAliasMer":"BRD-K21569926","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21576808","pert_iname":"BRD-K21576808","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(CC1)C(=O)c1cnccn1)C(=O)NC(C)C","inchi_key":"FKOSOIDZXAWLFY-OAQYLSRUSA-N","NameAliasMer":"BRD-K21576808","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K21629388","pert_iname":"BRD-K21629388","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34","inchi_key":"QUFPSNAFNYGAMM-WWUYVNTOSA-N","NameAliasMer":"BRD-K21629388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21630495","pert_iname":"BRD-K21630495","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1","inchi_key":"VZLRHERICGIZBB-BZSNNMDCSA-N","NameAliasMer":"BRD-K21630495","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K21640605","pert_iname":"BRD-K21640605","canonical_smiles":"COc1ccccc1c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2CC=C","inchi_key":"HDLQKEKTQTTWGA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"665093","chembl_id":"CHEMBL1323944","molregno":747828,"PubChem_ID":665093,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K21640605","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21642343","pert_iname":"BRD-K21642343","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"JZEVKSWSVNZKOH-ZRIOWSNCSA-N","NameAliasMer":"BRD-K21642343","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21642579","pert_iname":"BRD-K21642579","canonical_smiles":"CN1[C@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)-c1ccc(cc1)C#N)C(C)=O","inchi_key":"NVEHITWFSBUOCD-STZQEDGTSA-N","NameAliasMer":"BRD-K21642579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21643869","pert_iname":"BRD-K21643869","canonical_smiles":"COc1cccc(c1)-c1cn(CC[C@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)[C@H](CO)O2)nn1","inchi_key":"LQIYJTVMCFCXBS-SFLYRZDNSA-N","NameAliasMer":"BRD-K21643869","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21652416","pert_iname":"BRD-K21652416","canonical_smiles":"COCC(=O)N1[C@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)C1=CCCCC1","inchi_key":"NSZKTJJQZYFHQH-GGPKGHCWSA-N","is_touchstone":0,"pubchem_cid":"54651000","NameAliasMer":"BRD-K21652416","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21658057","pert_iname":"BRD-K21658057","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"JVILTGOVTWEXFK-OTQKSDDRSA-N","NameAliasMer":"BRD-K21658057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21660676","pert_iname":"BRD-K21660676","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO","inchi_key":"YSHLOQAWMNLOEI-PMVMPFDFSA-N","NameAliasMer":"BRD-K21660676","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21665449","pert_iname":"BRD-K21665449","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2COc2ccc(NC(=O)c3ccc(cc3)C(F)(F)F)cc2C1=O","inchi_key":"CCWJWXJNOLFYBD-BOSLPAGOSA-N","NameAliasMer":"BRD-K21665449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21668646","pert_iname":"BRD-K21668646","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(CCC)C[C@@H]12","inchi_key":"KTODDQQJQJDFIW-ZRBLBEILSA-N","NameAliasMer":"BRD-K21668646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21672423","pert_iname":"BRD-K21672423","canonical_smiles":"Cc1cc(C)c(C#N)c(SCCS(=O)(=O)c2nc3ccccc3s2)n1","inchi_key":"XMKRPODAKCRUFA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1317598","NameAliasMer":"BRD-K21672423","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21682170","pert_iname":"BRD-K21682170","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCc3cn(CCCC1=O)nn3","inchi_key":"IBNJZESYQXVKKB-XGHQBKJUSA-N","NameAliasMer":"BRD-K21682170","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K21683946","pert_iname":"BRD-K21683946","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@@H]2C)[C@H](C)CO","inchi_key":"GTRXSASKUSVSHJ-DKGMKSHISA-N","NameAliasMer":"BRD-K21683946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21690323","pert_iname":"BRD-K21690323","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C)C[C@]33CCN(CC3)C(=O)NC(C)C)n(C)c2c1","inchi_key":"GPILBLPXWOLSJY-LJQANCHMSA-N","NameAliasMer":"BRD-K21690323","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21691498","pert_iname":"BRD-K21691498","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"URUYPBZFUNKRKA-IXTDCBFRSA-N","is_touchstone":0,"pubchem_cid":"44498235","chembl_id":"CHEMBL3183340","molregno":1672631,"PubChem_ID":44498235,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K21691498","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21699764","pert_iname":"BRD-K21699764","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(C(=O)Nc3cccc(Cl)c3)c3ccccc23)N1C(=O)c1ccncc1","inchi_key":"CCCMDIPFDONFPS-VSKRKVRLSA-N","NameAliasMer":"BRD-K21699764","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21707058","pert_iname":"BRD-K21707058","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)C6CCOCC6)cc45","inchi_key":"MARYDHBQWVLAFX-YGJQFJFHSA-N","NameAliasMer":"BRD-K21707058","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21709199","pert_iname":"BRD-K21709199","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)N3CCN(C)CC3)OCc4cnnn4CCCC1=O","inchi_key":"LMWGPKORGYIWNW-MCEYFSPLSA-N","NameAliasMer":"BRD-K21709199","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21728898","pert_iname":"BRD-K21728898","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(Cc4ccccc4OC)C[C@]33CCN(CC4CC4)CC3)n(C)c2c1","inchi_key":"WQJUCIUXIHDDDG-AREMUKBSSA-N","NameAliasMer":"BRD-K21728898","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K21747841","pert_iname":"BRD-K21747841","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C","inchi_key":"LPOPNFSKLDAMKV-CKJXQJPGSA-N","NameAliasMer":"BRD-K21747841","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21751020","pert_iname":"BRD-K21751020","canonical_smiles":"CCCNC(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#Cc1cccc(OC)c1","inchi_key":"HWTLLAZAXGMWGF-SONWIMMPSA-N","NameAliasMer":"BRD-K21751020","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21773564","pert_iname":"BRD-K21773564","canonical_smiles":"COc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)C)c(C)c3)c2=O)cc1","inchi_key":"FFXHAANGHHWSSY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46835808","chembl_id":"CHEMBL1710711","molregno":1091442,"PubChem_ID":46835808,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K21773564","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21786893","pert_iname":"BRD-K21786893","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc3c(NC(=O)c4ccncc4)cccc3C1=O","inchi_key":"GQBJBCNAEKUCKM-UZINWLIJSA-N","is_touchstone":0,"pubchem_cid":"44499873","chembl_id":"CHEMBL2141431","molregno":1413382,"PubChem_ID":44499873,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K21786893","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21787157","pert_iname":"BRD-K21787157","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)C1CCCCC1)-c1ccc(cc1)C#N","inchi_key":"RPJFVTCWZHMVQZ-IEZKXTBUSA-N","NameAliasMer":"BRD-K21787157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21787371","pert_iname":"BRD-K21787371","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"UYIXVJNNAXNMSD-UDCNLSRBSA-N","NameAliasMer":"BRD-K21787371","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K21796872","pert_iname":"BRD-K21796872","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccc(F)c2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)Cc5ccncc5)cc34","inchi_key":"JTKPUOMASGTZAW-JWVZEJEHSA-N","NameAliasMer":"BRD-K21796872","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K21827358","pert_iname":"BRD-K21827358","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C(=O)Nc3ccccc3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"GBDHSNMZLIRBLK-FJRSXGRASA-N","NameAliasMer":"BRD-K21827358","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21852581","pert_iname":"BRD-K21852581","canonical_smiles":"CO[C@H](C(=O)N(C)C[C@@H]1OCc2ccccc2-c3c(C(=O)N(C[C@H]1C)[C@H](C)CO)n(C)c4ccccc34)c5ccccc5","inchi_key":"ZXKFKEACMTVYCV-WBFZUUJBSA-N","NameAliasMer":"BRD-K21852581","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21855096","pert_iname":"BRD-K21855096","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO","inchi_key":"LFPPDYCBOCBVHR-JFIYKMOQSA-N","NameAliasMer":"BRD-K21855096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21868159","pert_iname":"BRD-K21868159","canonical_smiles":"COc1cc(CN2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(cc2)-c2cncnc2)cc(OC)c1","inchi_key":"OXQDGXHZPCPXBO-BKFWDETESA-N","is_touchstone":0,"pubchem_cid":"60185156","NameAliasMer":"BRD-K21868159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21898148","pert_iname":"BRD-K21898148","canonical_smiles":"COc1ccc(cc1)C(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)Cc2ccccn2)c2ccccc12","inchi_key":"DGLFMVGGHBCJKX-SONWIMMPSA-N","NameAliasMer":"BRD-K21898148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21904592","pert_iname":"BRD-K21904592","canonical_smiles":"O[C@@H]1CN[C@@H]2CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2COC1","inchi_key":"VINMFOKKSKWMTO-HCXYKTFWSA-N","NameAliasMer":"BRD-K21904592","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21913257","pert_iname":"BRD-K21913257","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"OJLJDVMGKDSXAU-PMWMKWCKSA-N","is_touchstone":0,"pubchem_cid":"54654599","NameAliasMer":"BRD-K21913257","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21918725","pert_iname":"BRD-K21918725","canonical_smiles":"Cc1nn(c(N2CCCC2)c1C=NN=C(S)Nc3ccccc3F)c4ccccc4","inchi_key":"XVMDUCPLYPUKEG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6903282","chembl_id":"CHEMBL3198511","molregno":1687802,"PubChem_ID":6903282,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K21918725","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21953167","pert_iname":"BRD-K21953167","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(Cc3ccncc3)C[C@H]12","inchi_key":"TZPADAHRXAHUNQ-NLDZOOGBSA-N","is_touchstone":0,"pubchem_cid":"54667931","NameAliasMer":"BRD-K21953167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21959862","pert_iname":"BRD-K21959862","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(O)c2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"WRXJNAGTDQYTEO-IEOSBIPESA-N","NameAliasMer":"BRD-K21959862","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21967348","pert_iname":"BRD-K21967348","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)c1ccncc1)-c1ccccc1","inchi_key":"GRKBDKSSJUREEH-UEVCKROQSA-N","NameAliasMer":"BRD-K21967348","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21968411","pert_iname":"BRD-K21968411","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)C1CCC1","inchi_key":"GMAYLDSADPOMGV-HOZJOUCCSA-N","NameAliasMer":"BRD-K21968411","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21980308","pert_iname":"BRD-K21980308","canonical_smiles":"C/C=C/c1cnc2O[C@H](CN(C)C(=O)C3CCOCC3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"WESXQGCLCDUYEJ-LWUSATBJSA-N","NameAliasMer":"BRD-K21980308","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21987633","pert_iname":"BRD-K21987633","canonical_smiles":"C[C@H](O)C#Cc1cnc2O[C@H](CN(C)CC3CCOCC3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"AEYCXANGZGGWKX-CROMWVBPSA-N","NameAliasMer":"BRD-K21987633","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21990111","pert_iname":"BRD-K21990111","canonical_smiles":"OC[C@@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)CC1CC1)c1ccc(cc1)C#Cc1cccc(F)c1","inchi_key":"KVYFFHXHDYUNDP-JQYIIUTOSA-N","NameAliasMer":"BRD-K21990111","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21991827","pert_iname":"BRD-K21991827","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"BKRQCUCZQROLSQ-STSQHVNTSA-N","NameAliasMer":"BRD-K21991827","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21994180","pert_iname":"BRD-K21994180","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCCCC[C@H](C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C1=O","inchi_key":"CMXVWOIHWVHBCI-KYALDGGBSA-N","is_touchstone":0,"pubchem_cid":"44486994","NameAliasMer":"BRD-K21994180","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22002407","pert_iname":"BRD-K22002407","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)NCc5ccccc5F)O[C@@H]4CO)c3c2","inchi_key":"UQAGOAYYXRCKNS-GUSOMZPTSA-N","NameAliasMer":"BRD-K22002407","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22006123","pert_iname":"BRD-K22006123","canonical_smiles":"C1CCN(C1)c2nc(Nc3ccccc3)nc(n2)N4CCOCC4","inchi_key":"HOTPJJJHRXWYFY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24747212","NameAliasMer":"BRD-K22006123","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22010555","pert_iname":"BRD-K22010555","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1","inchi_key":"FYUSSFRUYFLLAK-PWHSHALESA-N","NameAliasMer":"BRD-K22010555","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22013971","pert_iname":"BRD-K22013971","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCOCC2)C[C@H]3[C@@H]1Oc4ccc(NS(=O)(=O)c5ccccc5)cc34","inchi_key":"CJNJMLGGDUQPOS-ZDUIBRFZSA-N","NameAliasMer":"BRD-K22013971","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22031742","pert_iname":"BRD-K22031742","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(C1)C(=O)NC(C)C)C(=O)C1CCOCC1","inchi_key":"ITKAHHPFNIBSCR-HXUWFJFHSA-N","NameAliasMer":"BRD-K22031742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22033393","pert_iname":"BRD-K22033393","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]2COc2ccc(NC(=O)c3cnccn3)cc2C1=O","inchi_key":"KUAQBUHJEIVZQC-QFZRFWILSA-N","is_touchstone":0,"pubchem_cid":"54654536","NameAliasMer":"BRD-K22033393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22033912","pert_iname":"BRD-K22033912","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)OCc3cn(CCCC1=O)nn3","inchi_key":"ZMFVFBQYBHAIKE-KHYOSLBOSA-N","NameAliasMer":"BRD-K22033912","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22041611","pert_iname":"BRD-K22041611","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"IBBRHRMMLVXSHB-MCFFVMPBSA-N","NameAliasMer":"BRD-K22041611","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22052171","pert_iname":"BRD-K22052171","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]2N(C1)S(=O)(=O)c1ccccc1F","inchi_key":"SAJFZBDCMOWFNB-PTJMHOJZSA-N","is_touchstone":0,"pubchem_cid":"54657766","NameAliasMer":"BRD-K22052171","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22065094","pert_iname":"BRD-K22065094","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccn2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"UEIRNIQKIBOUIF-DFIYOIEZSA-N","NameAliasMer":"BRD-K22065094","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22070096","pert_iname":"BRD-K22070096","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)Nc2ccc(cc2)C(F)(F)F)CC[C@@H]1NC(=O)c1cccnc1","inchi_key":"JHFKDWZHMFMOKL-GBESFXJTSA-N","NameAliasMer":"BRD-K22070096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22080587","pert_iname":"BRD-K22080587","canonical_smiles":"O[C@H]1CN[C@H]2CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H]2COC1","inchi_key":"WSFSIZCPNKDEIH-LUKYLMHMSA-N","is_touchstone":0,"pubchem_cid":"54657726","NameAliasMer":"BRD-K22080587","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22081896","pert_iname":"BRD-K22081896","canonical_smiles":"OC(=O)CC(CC(O)=O)C(O)=O","inchi_key":"KQTIIICEAUMSDG-UHFFFAOYSA-N","NameAliasMer":"BRD-K22081896","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22097595","pert_iname":"BRD-K22097595","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC2CCCCC2)C=C[C@@H]1NC(=O)Nc1cccc(F)c1","inchi_key":"PGYGWAGYUXBZHY-AABGKKOBSA-N","NameAliasMer":"BRD-K22097595","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22098045","pert_iname":"BRD-K22098045","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@H]2Oc3ncc(Br)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO","inchi_key":"LJNOUGNZSXLUFQ-ZRGWGRIASA-N","NameAliasMer":"BRD-K22098045","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22101161","pert_iname":"BRD-K22101161","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(Cc2cncnc2)CC1)C(=O)CN(C)C","inchi_key":"RSQDMSKKYVUBIP-JOCHJYFZSA-N","NameAliasMer":"BRD-K22101161","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22109269","pert_iname":"BRD-K22109269","canonical_smiles":"Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2C)[C@@H](CO)O1","inchi_key":"NMMAJMJUDCVZMW-XUVXKRRUSA-N","NameAliasMer":"BRD-K22109269","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22123421","pert_iname":"BRD-K22123421","canonical_smiles":"CCCNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)NC4CCCCC4)cc23)[C@@H](CO)O1","inchi_key":"ALHQUDNRSCILRO-GBPFJNKXSA-N","NameAliasMer":"BRD-K22123421","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22127625","pert_iname":"BRD-K22127625","canonical_smiles":"CCC(=O)N(C)C[C@@H]1[C@H]([C@H](CO)N1C(C)=O)c1ccc(cc1)-c1ccccc1F","inchi_key":"LFVZONGIIWXQAC-FUPPJEDESA-N","NameAliasMer":"BRD-K22127625","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22129929","pert_iname":"BRD-K22129929","canonical_smiles":"COc1ccccc1C(=O)NNC(=O)c2csc(n2)N3CCOCC3","inchi_key":"JTQPAWWMXMKZOP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"17400500","chembl_id":"CHEMBL1573065","molregno":996949,"PubChem_ID":17400500,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K22129929","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22135724","pert_iname":"BRD-K22135724","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"OISGRMDYSXSLAB-SOHDHNSJSA-N","NameAliasMer":"BRD-K22135724","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22145792","pert_iname":"BRD-K22145792","canonical_smiles":"COc1ccc(NC(=O)N2C[C@@H]3[C@@H]([C@@H](CO)N3C(=O)C2)c2ccc(Br)cc2)cc1","inchi_key":"MDIYKUMEFYKWKI-GGPKGHCWSA-N","NameAliasMer":"BRD-K22145792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22148752","pert_iname":"BRD-K22148752","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc2N[C@@H](CO)[C@@H]3CCN(Cc4ccc5OCOc5c4)[C@@H]3c2c1","inchi_key":"XZUSOFKMWDBHCV-ULNCZQIZSA-N","NameAliasMer":"BRD-K22148752","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22149853","pert_iname":"BRD-K22149853","canonical_smiles":"COCC(=O)N1C[C@@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#CC1CC1","inchi_key":"KVDPTJOHHVUPNF-DBXWQHBBSA-N","NameAliasMer":"BRD-K22149853","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22166546","pert_iname":"BRD-K22166546","canonical_smiles":"OC[C@H]1Nc2ccc(Br)cc2[C@H]2[C@@H]1CCN2C(=O)c1ccccn1","inchi_key":"RJOUIUOITMHMDJ-CSMYWGQOSA-N","NameAliasMer":"BRD-K22166546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22173650","pert_iname":"BRD-K22173650","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@H]1NC(=O)c1cnccn1","inchi_key":"JKKDNXFJBMMQFP-SCTDSRPQSA-N","NameAliasMer":"BRD-K22173650","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22174526","pert_iname":"BRD-K22174526","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)CC3(CCCCC3)CC(=O)N(C)C[C@H]1O2)C#N","inchi_key":"NNLRSZHLKPFWRY-OEMFJLHTSA-N","NameAliasMer":"BRD-K22174526","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22177698","pert_iname":"BRD-K22177698","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@@H]([C@H]1C(=O)Nc1nccs1)N2C(=O)C1CCCC1","inchi_key":"WZQJIBXYFKEECF-WCZJQEMASA-N","NameAliasMer":"BRD-K22177698","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22177912","pert_iname":"BRD-K22177912","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCc2cnnn2CCCC1=O","inchi_key":"PFQPPSPXSKCUPO-DZKIICNBSA-N","NameAliasMer":"BRD-K22177912","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22181332","pert_iname":"BRD-K22181332","canonical_smiles":"COc1cccc(CNC(=O)C[C@H]2CC[C@@H](NC(C)=O)[C@@H](CO)O2)c1","inchi_key":"QHWKOKDSIMAAGX-BRWVUGGUSA-N","NameAliasMer":"BRD-K22181332","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22204517","pert_iname":"BRD-K22204517","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC1)C(=O)NC(C)C)C(=O)c1ccc(F)cc1","inchi_key":"XBYPQBUOAZUQNE-QHCPKHFHSA-N","NameAliasMer":"BRD-K22204517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22210218","pert_iname":"BRD-K22210218","canonical_smiles":"FC(F)CNc1nc(Nc2cc(F)cc(F)c2)nc(C#N)n1","inchi_key":"VCHWTZGSALOUAW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142116","chembl_id":"CHEMBL567340","molregno":577379,"PubChem_ID":44142116,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K22210218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22210284","pert_iname":"BRD-K22210284","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C","inchi_key":"DDFXZAACYDZOLE-IMWIBFENSA-N","NameAliasMer":"BRD-K22210284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22211348","pert_iname":"BRD-K22211348","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"JEEWDARUSPNTGW-ANKKVJNISA-N","NameAliasMer":"BRD-K22211348","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22215387","pert_iname":"BRD-K22215387","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC2CC2)C=C[C@@H]1NC(=O)c1ccncc1","inchi_key":"UGRHUCUWEJLITN-HRCADAONSA-N","NameAliasMer":"BRD-K22215387","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22215695","pert_iname":"BRD-K22215695","canonical_smiles":"Cc1ccc(Cn2ncc3c(ncnc23)N4CCN(CC4)c5ccccc5C)cc1","inchi_key":"QFKWGNHOYQRRKI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1502520","chembl_id":"CHEMBL1428840","molregno":852724,"PubChem_ID":1502520,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K22215695","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22229373","pert_iname":"BRD-K22229373","canonical_smiles":"O=C1CCCc2cnnn2COC[C@H](Cc2ccccc2)N1","inchi_key":"RUCJHZKRGZSSFV-AWEZNQCLSA-N","NameAliasMer":"BRD-K22229373","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22244182","pert_iname":"BRD-K22244182","canonical_smiles":"COc1ccccc1-c1ccc2N(C)[C@@H](CO)[C@H]3CCN(C(=O)CN4CCOCC4)[C@H]3c2c1","inchi_key":"OXMSRAULPZXQDR-UVWWXKGLSA-N","NameAliasMer":"BRD-K22244182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22246751","pert_iname":"BRD-K22246751","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H]1C)OC","inchi_key":"HTKHLCDDEOIAQO-XHNVNVPESA-N","NameAliasMer":"BRD-K22246751","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22248406","pert_iname":"BRD-K22248406","canonical_smiles":"CC(C)C[C@H]1COCn2nncc2CC[C@H](Cc2ccccc2)C(=O)N1","inchi_key":"DBONWOYYEUOBEW-MSOLQXFVSA-N","NameAliasMer":"BRD-K22248406","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22253301","pert_iname":"BRD-K22253301","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34)[C@H](CO)O2","inchi_key":"SYQUHMCSVCULSJ-UKEKDYKDSA-N","NameAliasMer":"BRD-K22253301","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22261046","pert_iname":"BRD-K22261046","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"HPPNONYMLIWSNI-RNLGNXJRSA-N","is_touchstone":0,"pubchem_cid":"44618164","NameAliasMer":"BRD-K22261046","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22264435","pert_iname":"BRD-K22264435","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)NC[C@]31CN(C1)C(=O)Nc1ccc(F)cc1F","inchi_key":"CDZHALMAZFHOTE-GOSISDBHSA-N","NameAliasMer":"BRD-K22264435","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22265882","pert_iname":"BRD-K22265882","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H]([C@@H]2C1)c1ccc(cc1)C#CCC(C)C","inchi_key":"WJFNNSWULALGOK-UPRLRBBYSA-N","NameAliasMer":"BRD-K22265882","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22275321","pert_iname":"BRD-K22275321","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1","inchi_key":"WYRQMVCVXSYSKJ-MGPQQGTHSA-N","NameAliasMer":"BRD-K22275321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22280018","pert_iname":"BRD-K22280018","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"LNOBJJNUIUOEAB-PUNARZIMSA-N","is_touchstone":0,"pubchem_cid":"44619818","NameAliasMer":"BRD-K22280018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22291343","pert_iname":"BRD-K22291343","canonical_smiles":"CC(C)c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CC3)[C@@H](CO)O2)nn1","inchi_key":"TWVDNKQJDYICCW-SQWLQELKSA-N","NameAliasMer":"BRD-K22291343","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22307331","pert_iname":"BRD-K22307331","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"SADUCKDCBXEUGG-UYLMIGBBSA-N","NameAliasMer":"BRD-K22307331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22314621","pert_iname":"BRD-K22314621","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)Nc1ccc(F)cc1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"RFRREKCMRAAOSC-GNKBHMEESA-N","NameAliasMer":"BRD-K22314621","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22318001","pert_iname":"BRD-K22318001","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5cccnc5)cc34","inchi_key":"CCIDSNZUNACLPU-YALMDMJRSA-N","NameAliasMer":"BRD-K22318001","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22321414","pert_iname":"BRD-K22321414","canonical_smiles":"C[C@@H]1CC(=O)NN=C1c1ccc(Cl)cc1","inchi_key":"VECYAKYVLADWSP-SSDOTTSWSA-N","is_touchstone":0,"pubchem_cid":"6541041","NameAliasMer":"BRD-K22321414","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22322324","pert_iname":"BRD-K22322324","canonical_smiles":"CCc1nc2oc(C(=O)c3ccccc3)c(N)c2c4CC(C)(C)OCc14","inchi_key":"MKMOAAUKKIBCGE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1075883","chembl_id":"CHEMBL1519575","molregno":943459,"PubChem_ID":1075883,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K22322324","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22324798","pert_iname":"BRD-K22324798","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)N[C@@H](C)c2ccccc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VBARFQGDBKSOKL-DLWGQWRRSA-N","NameAliasMer":"BRD-K22324798","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22325899","pert_iname":"BRD-K22325899","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc3cc(ccc3S1(=O)=O)c4ccc(C)cc4","inchi_key":"GCPZFZZKEDFKSA-FHAGJXEFSA-N","NameAliasMer":"BRD-K22325899","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22330909","pert_iname":"BRD-K22330909","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H]2CN(Cc3ccccn3)C[C@@H]1N2","inchi_key":"NGRUIDFBRMTHCY-BKFWDETESA-N","is_touchstone":0,"pubchem_cid":"60185012","NameAliasMer":"BRD-K22330909","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22345692","pert_iname":"BRD-K22345692","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)CN(C)C)cc34)[C@@H](CO)O2","inchi_key":"YCZDHCVCWSKGTE-YESOXSADSA-N","NameAliasMer":"BRD-K22345692","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22353999","pert_iname":"BRD-K22353999","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)c1ccccc1F)c1ccc(cc1)C#Cc1ccccc1","inchi_key":"JVSILEAOSOYGNI-OHSXHVKISA-N","NameAliasMer":"BRD-K22353999","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22356478","pert_iname":"BRD-K22356478","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC2CC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)CC5CC5)cc34","inchi_key":"WARQVQDGSWZACN-RWSUSOHTSA-N","NameAliasMer":"BRD-K22356478","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22356946","pert_iname":"BRD-K22356946","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@H](C)N(C[C@H]1C)C(=O)c1cnccn1","inchi_key":"ZXQGUZCJBQNBQR-FIAZIHOUSA-N","NameAliasMer":"BRD-K22356946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22357409","pert_iname":"BRD-K22357409","canonical_smiles":"COc1ccc(cc1)C(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)NC(C)C)c2ccccc12","inchi_key":"ZFSASZLDLYDYGX-HKBOAZHASA-N","NameAliasMer":"BRD-K22357409","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22361536","pert_iname":"BRD-K22361536","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)c1cccnc1)c1ccc(cc1)-c1ccccc1F","inchi_key":"CSXAVIOBTDLUSY-AOHZBQACSA-N","NameAliasMer":"BRD-K22361536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22384978","pert_iname":"BRD-K22384978","canonical_smiles":"CN(C)CCCNc1oc(nc1C#N)c2ccccc2F","inchi_key":"RLBOQRXRJCUCHJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1978813","NameAliasMer":"BRD-K22384978","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22385434","pert_iname":"BRD-K22385434","canonical_smiles":"CCCN(C)C[C@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)c3ccccc3","inchi_key":"SVKJOHOIDWZOJW-NJNPRVFISA-N","NameAliasMer":"BRD-K22385434","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22387508","pert_iname":"BRD-K22387508","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4cc(F)ccc4F)O[C@H]3CO)c2c1","inchi_key":"IELDZLYSVNRCSJ-ITKSXJDCSA-N","NameAliasMer":"BRD-K22387508","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22389219","pert_iname":"BRD-K22389219","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(Cc4nccs4)CC3)S(C)(=O)=O)n(C)c2c1","inchi_key":"OQMMFXWYPKHNCF-LJQANCHMSA-N","NameAliasMer":"BRD-K22389219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22416922","pert_iname":"BRD-K22416922","canonical_smiles":"OC[C@@H]1N[C@@H](CNC(=O)c2ccccc2F)[C@@H]1c1ccccc1","inchi_key":"QSYXNOBPTNDWJS-ULQDDVLXSA-N","NameAliasMer":"BRD-K22416922","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22420960","pert_iname":"BRD-K22420960","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccn2)Oc3ncc(C#CC4CCCCC4)cc3C1=O","inchi_key":"UXOYYOHZEHALJU-XXAUWVGASA-N","is_touchstone":0,"pubchem_cid":"54619119","NameAliasMer":"BRD-K22420960","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22428007","pert_iname":"BRD-K22428007","canonical_smiles":"COc1cccc(NC(=O)N[C@@H]2C=C[C@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)O[C@H]2CO)c1","inchi_key":"HIZAXMBYTZOIAT-CYXNTTPDSA-N","NameAliasMer":"BRD-K22428007","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22433696","pert_iname":"BRD-K22433696","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCCCC2)C=C[C@H]1NS(=O)(=O)c1ccc(F)cc1","inchi_key":"VZTWMEPVNSFWIB-BHIYHBOVSA-N","NameAliasMer":"BRD-K22433696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22435870","pert_iname":"BRD-K22435870","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(F)cc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"GJXITPCKIIOKJV-KYTVRQNUSA-N","is_touchstone":0,"pubchem_cid":"54630662","NameAliasMer":"BRD-K22435870","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22447604","pert_iname":"BRD-K22447604","canonical_smiles":"COC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2F)[C@H](CO)O1","inchi_key":"OBZPPVVKYJWSJI-DRZSPHRISA-N","NameAliasMer":"BRD-K22447604","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22449070","pert_iname":"BRD-K22449070","canonical_smiles":"C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1nccs1","inchi_key":"KGRWKIHBWPXUHQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138073","NameAliasMer":"BRD-K22449070","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22450189","pert_iname":"BRD-K22450189","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)CC3CCCCC3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"LVWPDIFFHCBIRV-YSRRZRNESA-N","NameAliasMer":"BRD-K22450189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22451143","pert_iname":"BRD-K22451143","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@@H]1C)OC","inchi_key":"FPIGUEAYUNMTQH-LLJLJFOGSA-N","NameAliasMer":"BRD-K22451143","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22451824","pert_iname":"BRD-K22451824","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)Cc2ccccn2)CC[C@H]1NC(=O)Nc1ccc(Cl)cc1","inchi_key":"JTIOTWTUDVMQPE-AQNXPRMDSA-N","NameAliasMer":"BRD-K22451824","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22458275","pert_iname":"BRD-K22458275","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C1=O","inchi_key":"AXRFBZDPAKRYDH-CUAXOZEYSA-N","is_touchstone":0,"pubchem_cid":"44616387","NameAliasMer":"BRD-K22458275","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22458526","pert_iname":"BRD-K22458526","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc3ncc(cc3C1=O)C4=CCCCC4","inchi_key":"ZECMXSZSTQYLBY-DFIYOIEZSA-N","is_touchstone":0,"pubchem_cid":"54619105","NameAliasMer":"BRD-K22458526","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22479833","pert_iname":"BRD-K22479833","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)N[C@H](C)c2ccccc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"WVFRUYXRTWIHMU-FXIKWKPTSA-N","NameAliasMer":"BRD-K22479833","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22482035","pert_iname":"BRD-K22482035","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCc4cn(CCCC1=O)nn4","inchi_key":"XVJRXGRWNAMAGP-DFIYOIEZSA-N","NameAliasMer":"BRD-K22482035","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22485649","pert_iname":"BRD-K22485649","canonical_smiles":"COc1ccc(cc1)c2cnc3O[C@@H](CN(C)C(=O)C4CCCCC4)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2","inchi_key":"BHKYXVBLKIOFCQ-UNVFRBQDSA-N","NameAliasMer":"BRD-K22485649","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22486133","pert_iname":"BRD-K22486133","canonical_smiles":"COc1ccc2c3c([C@H](CO)NC[C@]33CCN(CC3)C(=O)Nc3ccc4OCOc4c3)n(C)c2c1","inchi_key":"ZIEYCLUBOHDATC-IBGZPJMESA-N","NameAliasMer":"BRD-K22486133","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22488594","pert_iname":"BRD-K22488594","canonical_smiles":"COc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H]1c1cc(ccc1N[C@H]2CO)-c1ccc(cc1)C#N","inchi_key":"CNSZSOIIGAOJAV-UVWWXKGLSA-N","NameAliasMer":"BRD-K22488594","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22496535","pert_iname":"BRD-K22496535","canonical_smiles":"CCN(C[C@@H]1N[C@@H](CO)[C@H]1c1ccc(cc1)-c1cccc(F)c1)C(=O)CN(C)C","inchi_key":"JFPSSIPVMNONBM-FUDKSRODSA-N","NameAliasMer":"BRD-K22496535","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22500599","pert_iname":"BRD-K22500599","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCc3ccccc3C2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)C6CCOCC6)cc45","inchi_key":"AJGJMULVCJFZBU-AJWNWGNMSA-N","NameAliasMer":"BRD-K22500599","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22508185","pert_iname":"BRD-K22508185","canonical_smiles":"COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2OC)O1","inchi_key":"WAKYUTRBASZCGN-QSJFSLAZSA-N","NameAliasMer":"BRD-K22508185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22518694","pert_iname":"BRD-K22518694","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@H]2OCc3ccccc3-c4c(C(=O)N(C[C@H]2C)[C@@H](C)CO)n(C)c5ccccc45)c1","inchi_key":"FNKQMQRSMOAQIH-DUELTEGESA-N","NameAliasMer":"BRD-K22518694","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22546959","pert_iname":"BRD-K22546959","canonical_smiles":"Cc1cc(Nc2cc(Cl)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1","inchi_key":"ULVNROIYQBQKBP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24747174","chembl_id":"CHEMBL1421881","molregno":845765,"PubChem_ID":24747174,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K22546959","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22562809","pert_iname":"BRD-K22562809","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCN2CCCC2)CC[C@H]1NC(=O)c1cccc(F)c1","inchi_key":"DCVAKYLGJMAIQD-QRVBRYPASA-N","NameAliasMer":"BRD-K22562809","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22571527","pert_iname":"BRD-K22571527","canonical_smiles":"CCC(=O)N1C[C@]2(CCN(CC2)C(=O)Cc2ccccc2)c2c([C@@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"HFOYOASHGVVYAC-DEOSSOPVSA-N","NameAliasMer":"BRD-K22571527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22576413","pert_iname":"BRD-K22576413","canonical_smiles":"C/C=C/c1cnc2O[C@H](CN(C)C(=O)Nc3ccc(F)cc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"DRXNQUOVPOKVMH-IMDOJKNISA-N","NameAliasMer":"BRD-K22576413","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22577612","pert_iname":"BRD-K22577612","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc3ncc(cc3C1=O)C4=CCCCC4","inchi_key":"YQGAKIQJRGADCP-CEYNDMKZSA-N","is_touchstone":0,"pubchem_cid":"54625455","NameAliasMer":"BRD-K22577612","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22583762","pert_iname":"BRD-K22583762","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@@H](C)NC[C@H]1C","inchi_key":"OOHQDHOXZWVAAU-QZMQVMSPSA-N","NameAliasMer":"BRD-K22583762","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22587354","pert_iname":"BRD-K22587354","canonical_smiles":"CC1(C)C(=O)NN=C1c1ccc(cc1)N1CCOCC1","inchi_key":"JANZZOHWBFLQHU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"71576776","NameAliasMer":"BRD-K22587354","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22595386","pert_iname":"BRD-K22595386","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"PIYRLUCWZXVSBU-HYFFOGBASA-N","NameAliasMer":"BRD-K22595386","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22597651","pert_iname":"BRD-K22597651","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1ccc(F)cc1","inchi_key":"UHEZHVIWXIFSSE-NSVAZKTRSA-N","NameAliasMer":"BRD-K22597651","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22598343","pert_iname":"BRD-K22598343","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)OCc3cnnn3CCCC1=O","inchi_key":"BVMGYWBUQYFDAA-LVCYWYKZSA-N","NameAliasMer":"BRD-K22598343","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22599598","pert_iname":"BRD-K22599598","canonical_smiles":"CCCC(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)Nc2ccc(F)cc2)c2ccccc12","inchi_key":"CSSMSPNQBLKMRG-IRFCIJBXSA-N","NameAliasMer":"BRD-K22599598","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22608272","pert_iname":"BRD-K22608272","canonical_smiles":"COc1cccc(c1)C(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)NCC(F)(F)F)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"RKECGHSSKXUWCJ-DWLFOUALSA-N","NameAliasMer":"BRD-K22608272","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22609494","pert_iname":"BRD-K22609494","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@H](C)CO)nn3)cc1","inchi_key":"OFOUXQSPHPQRAF-SVMVAKDDSA-N","NameAliasMer":"BRD-K22609494","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22610673","pert_iname":"BRD-K22610673","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc3ncc(cc3C1=O)c4ccc(F)cc4","inchi_key":"KGEIMYZEFZAFAT-GOHWNWGWSA-N","is_touchstone":0,"pubchem_cid":"54631021","NameAliasMer":"BRD-K22610673","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22629238","pert_iname":"BRD-K22629238","canonical_smiles":"CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"VKCFDPYGFDYBIC-KHCICDEESA-N","NameAliasMer":"BRD-K22629238","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22630074","pert_iname":"BRD-K22630074","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1","inchi_key":"CDAYNQARGBNMSE-ILZDJORESA-N","NameAliasMer":"BRD-K22630074","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K22642889","pert_iname":"BRD-K22642889","canonical_smiles":"CN1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)C2CCOCC2)c2ccccc12","inchi_key":"QKACYWAOJYTRPY-ZACQAIPSSA-N","NameAliasMer":"BRD-K22642889","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22643403","pert_iname":"BRD-K22643403","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1O[C@H](CO)[C@H](NC(=O)Nc2ccccc2F)C=C1","inchi_key":"ZHYLMLAAZLDJNG-BMGDILEWSA-N","NameAliasMer":"BRD-K22643403","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22643697","pert_iname":"BRD-K22643697","canonical_smiles":"CN(C[C@@H]1[C@@H]([C@@H](CO)N1C(C)=O)c1ccccc1)S(=O)(=O)c1ccccc1","inchi_key":"LPUDRZQFDFCAPE-AQNXPRMDSA-N","NameAliasMer":"BRD-K22643697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22649335","pert_iname":"BRD-K22649335","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2C(=O)Nc1ccc2OCOc2c1","inchi_key":"SBDAHCSXNULONN-BSRHZMJTSA-N","NameAliasMer":"BRD-K22649335","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22650859","pert_iname":"BRD-K22650859","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"SHOKCNHESYLQAS-CJYOKPGZSA-N","NameAliasMer":"BRD-K22650859","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22657795","pert_iname":"BRD-K22657795","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"YYAGCQUXHYGTOT-RZDWVWPCSA-N","NameAliasMer":"BRD-K22657795","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22663811","pert_iname":"BRD-K22663811","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C1=O","inchi_key":"NWLXXCWQRNKJOL-UBTSJCLPSA-N","is_touchstone":0,"pubchem_cid":"54615631","NameAliasMer":"BRD-K22663811","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22664171","pert_iname":"BRD-K22664171","canonical_smiles":"CCC(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccccc2F)O[C@H]1CO","inchi_key":"BYMJCSXXYVSKMN-KBMXLJTQSA-N","NameAliasMer":"BRD-K22664171","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22668950","pert_iname":"BRD-K22668950","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC2CC2)CC[C@@H]1NC(=O)C1CCC1","inchi_key":"MSNHHRRUCLPTHC-QLFBSQMISA-N","NameAliasMer":"BRD-K22668950","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22673215","pert_iname":"BRD-K22673215","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc3OCOc3c2)Oc4ncc(cc4C1=O)C5=CCCC5","inchi_key":"PGLSEMLPCXRKER-ATLLOTDBSA-N","NameAliasMer":"BRD-K22673215","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22674439","pert_iname":"BRD-K22674439","canonical_smiles":"CC(C)(C)S(=O)N1Cc2cc(nc(c2[C@H]1CCO)c3cccc(C#CC(C)(C)O)c3)C(=O)N4CCN(Cc5ccccc5)CC4","inchi_key":"INBMJYLUGASSBV-FVCKFQLLSA-N","NameAliasMer":"BRD-K22674439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22676415","pert_iname":"BRD-K22676415","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)c6ccc7OCOc7c6)cc45","inchi_key":"DMKXNQOLMYQXCN-CVKAHQGVSA-N","NameAliasMer":"BRD-K22676415","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22691925","pert_iname":"BRD-K22691925","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)S(=O)(=O)c1ccccc1C","inchi_key":"YGJZTJCUYCBWQH-FBLLAGFSSA-N","NameAliasMer":"BRD-K22691925","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22694382","pert_iname":"BRD-K22694382","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccccc2Cl)CC[C@@H]1NC(=O)Cc1cccnc1","inchi_key":"WMHOVAQHNBVIPJ-YTQUADARSA-N","NameAliasMer":"BRD-K22694382","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22695599","pert_iname":"BRD-K22695599","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@@H]2N[C@@H]1C(=O)NCCc1ccncc1","inchi_key":"XODDPLRMWVREGP-CTJXEPCXSA-N","NameAliasMer":"BRD-K22695599","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22719646","pert_iname":"BRD-K22719646","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1O[C@H](CO)[C@@H](NC(=O)Nc2ccccc2F)C=C1","inchi_key":"ZHYLMLAAZLDJNG-JCGIZDLHSA-N","NameAliasMer":"BRD-K22719646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22721982","pert_iname":"BRD-K22721982","canonical_smiles":"CC(C)C#Cc1cnc2O[C@H](CN(C)Cc3cncnc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"KVTAKNNJYPDOHV-YCRNBWNJSA-N","NameAliasMer":"BRD-K22721982","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22743786","pert_iname":"BRD-K22743786","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"QARSUPNDRVVANH-IEGUWTFLSA-N","NameAliasMer":"BRD-K22743786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22750348","pert_iname":"BRD-K22750348","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(C2)C(=O)C2CC2)N1Cc1ccc(Cl)cc1","inchi_key":"RNBNWYSLOVODRS-RTWAWAEBSA-N","NameAliasMer":"BRD-K22750348","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22778679","pert_iname":"BRD-K22778679","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"JEKWQBVWBTUQQJ-DQCZWYHMSA-N","NameAliasMer":"BRD-K22778679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22778942","pert_iname":"BRD-K22778942","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)CC[C@H]1NC(=O)CCN1CCCCC1","inchi_key":"HBACCIGQRKGJSE-JIMJEQGWSA-N","NameAliasMer":"BRD-K22778942","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22787051","pert_iname":"BRD-K22787051","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]2N(CCC(F)(F)F)C1","inchi_key":"LOZCXWBJFMLABO-MKXGPGLRSA-N","NameAliasMer":"BRD-K22787051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22789789","pert_iname":"BRD-K22789789","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)C(=O)Nc3cccc4ccccc34)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"KYHZFTDIMWCHFE-GGJMMHKRSA-N","NameAliasMer":"BRD-K22789789","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22790182","pert_iname":"BRD-K22790182","canonical_smiles":"CNC[C@H]1OCc2cn(CCCC(=O)N(C[C@H]1C)[C@H](C)CO)nn2","inchi_key":"DOGJCEWMCMFHOH-UMVBOHGHSA-N","NameAliasMer":"BRD-K22790182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22801678","pert_iname":"BRD-K22801678","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2Oc3ncc(/C=C/c4ccccc4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO","inchi_key":"RWAKEFQIDXFPPV-FJJQBDJBSA-N","NameAliasMer":"BRD-K22801678","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22814206","pert_iname":"BRD-K22814206","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(c2)C(=O)O)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"LTECXWQWCPQLLD-HFZPWKHCSA-N","NameAliasMer":"BRD-K22814206","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22825029","pert_iname":"BRD-K22825029","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)N[C@@H](C)c2ccccc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VBARFQGDBKSOKL-QAAVFVPKSA-N","NameAliasMer":"BRD-K22825029","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22827077","pert_iname":"BRD-K22827077","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NC3CCC3)O[C@@H]2COc2ccc(NC(=O)CC(F)(F)F)cc2C1=O","inchi_key":"IKDLIQCVPGJRSQ-HHXXYDBFSA-N","NameAliasMer":"BRD-K22827077","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22828548","pert_iname":"BRD-K22828548","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"HTMJKWITGYZJOG-ZSTWQFLISA-N","NameAliasMer":"BRD-K22828548","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22828860","pert_iname":"BRD-K22828860","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2cccc3C(=O)N(C[C@H](C)[C@H](CN(C)C(=O)NC4CCCCC4)Oc23)[C@H](C)CO","inchi_key":"BOEAWUHMOQSHIW-ISCCLHIJSA-N","is_touchstone":0,"pubchem_cid":"44499516","NameAliasMer":"BRD-K22828860","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22831754","pert_iname":"BRD-K22831754","canonical_smiles":"OC(=O)c1ccc(cc1)c2noc(n2)c3ccccc3F","inchi_key":"BETRRDBSHACORV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24747341","chembl_id":"CHEMBL1398602","molregno":822486,"PubChem_ID":24747341,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K22831754","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22836524","pert_iname":"BRD-K22836524","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4ccccc4)C[C@]33CCN(CC4CC4)CC3)n(C)c2c1","inchi_key":"DAFHQSDERJEGLI-SANMLTNESA-N","is_touchstone":0,"pubchem_cid":"60187335","NameAliasMer":"BRD-K22836524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22846014","pert_iname":"BRD-K22846014","canonical_smiles":"COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2S(C)(=O)=O","inchi_key":"YXSNWGVIGBSYFO-XCLNPWKQSA-N","NameAliasMer":"BRD-K22846014","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22847783","pert_iname":"BRD-K22847783","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"JEEWDARUSPNTGW-FVCFNFBRSA-N","NameAliasMer":"BRD-K22847783","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22853292","pert_iname":"BRD-K22853292","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)c4ccncc4)cc3CC(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"AGTOXIQHWXFKCO-SYZUXVNWSA-N","NameAliasMer":"BRD-K22853292","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22854278","pert_iname":"BRD-K22854278","canonical_smiles":"CC(C)[C@H]1COCc2cn(CCCC(=O)N1)nn2","inchi_key":"MHKFXJDPOWOHSI-LLVKDONJSA-N","NameAliasMer":"BRD-K22854278","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22854900","pert_iname":"BRD-K22854900","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)Nc3ccccc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"GBDHSNMZLIRBLK-YDXRHMNESA-N","NameAliasMer":"BRD-K22854900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22862802","pert_iname":"BRD-K22862802","canonical_smiles":"CCS(=O)(=O)N1C[C@@]2(C1)CN([C@@H](CO)c1c2c2ccc(OC)cc2n1C)C(=O)NC(C)C","inchi_key":"RSUQALRHXNGDLT-SFHVURJKSA-N","NameAliasMer":"BRD-K22862802","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22863062","pert_iname":"BRD-K22863062","canonical_smiles":"CN(C)CC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)N1CCN(C)CC1","inchi_key":"HDUKPTJRZGCVRV-KAKDDGLXSA-N","NameAliasMer":"BRD-K22863062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22865069","pert_iname":"BRD-K22865069","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc4cnnn4CCCC1=O","inchi_key":"GHLJLHKVBJDFKH-DNRQZRRGSA-N","NameAliasMer":"BRD-K22865069","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22886798","pert_iname":"BRD-K22886798","canonical_smiles":"CCCNC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCc2ccccc2)O[C@@H]1CO","inchi_key":"UYZCTKNUILRIOW-OKZBNKHCSA-N","NameAliasMer":"BRD-K22886798","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22905567","pert_iname":"BRD-K22905567","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(C)=O)c2ccccc12","inchi_key":"QJDNWBNBGNMAFV-NLWGTHIKSA-N","NameAliasMer":"BRD-K22905567","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22907310","pert_iname":"BRD-K22907310","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"QSJJIXXWPSYZRO-UAMLPYHUSA-N","NameAliasMer":"BRD-K22907310","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22912836","pert_iname":"BRD-K22912836","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO","inchi_key":"SFUGSXPFEQWGAS-GTEDWBNGSA-N","is_touchstone":0,"pubchem_cid":"44620176","NameAliasMer":"BRD-K22912836","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22932079","pert_iname":"BRD-K22932079","canonical_smiles":"CN1CCN(CC1)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@@H]2N1CC1CC1","inchi_key":"BARBWXSVHSAMRQ-MXZZZELRSA-N","NameAliasMer":"BRD-K22932079","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22935984","pert_iname":"BRD-K22935984","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2S(=O)(=O)c1ccccc1F)-c1ccccc1F","inchi_key":"GIZIALDZCCRAES-YJGRUCBDSA-N","NameAliasMer":"BRD-K22935984","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22937431","pert_iname":"BRD-K22937431","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)C(=O)NC3CCCCC3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"STZYNHZFNFWBAK-DUXAABNJSA-N","NameAliasMer":"BRD-K22937431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22941245","pert_iname":"BRD-K22941245","canonical_smiles":"CCCNC(=O)N1CC2(C1)[C@@H]([C@H](CO)N2C(=O)c1ccncc1)c1ccccc1","inchi_key":"BPXDWACVEOBODR-RBUKOAKNSA-N","NameAliasMer":"BRD-K22941245","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22944564","pert_iname":"BRD-K22944564","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H](C)NC[C@H]1C","inchi_key":"RYHWAKGNXXOPFN-LAPQFRIASA-N","NameAliasMer":"BRD-K22944564","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22945779","pert_iname":"BRD-K22945779","canonical_smiles":"C[C@@H](O)C#Cc1cnc2O[C@H](CN(C)CC3CCOCC3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"AEYCXANGZGGWKX-RTXPOLOASA-N","NameAliasMer":"BRD-K22945779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22951866","pert_iname":"BRD-K22951866","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"XAIVFDZMYNDCMN-XAYSYOTPSA-N","NameAliasMer":"BRD-K22951866","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22959724","pert_iname":"BRD-K22959724","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H]1C)OC","inchi_key":"LWIIWTGMFNHRDM-NPPFBWRTSA-N","NameAliasMer":"BRD-K22959724","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22961642","pert_iname":"BRD-K22961642","canonical_smiles":"CCNC(=O)c1cc2CN([C@@H](CCO)c2c(n1)-c1cccc(c1)-c1cncnc1)C(C)=O","inchi_key":"KYUSNWFIEQEQHP-NRFANRHFSA-N","NameAliasMer":"BRD-K22961642","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22983069","pert_iname":"BRD-K22983069","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"YNRAMKWVNRHNLY-VHFRWLAGSA-N","is_touchstone":0,"pubchem_cid":"54626997","NameAliasMer":"BRD-K22983069","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K23033683","pert_iname":"BRD-K23033683","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]12","inchi_key":"YKBSBMDVZJDWJN-QRVLJTFESA-N","NameAliasMer":"BRD-K23033683","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K23050218","pert_iname":"BRD-K23050218","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]2N(C1)C(=O)Cc1ccccc1","inchi_key":"JKLIXGQQXOXZKK-ASDGIDEWSA-N","is_touchstone":0,"pubchem_cid":"54657632","NameAliasMer":"BRD-K23050218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23051555","pert_iname":"BRD-K23051555","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@H]2N([C@H]1C(O)=O)C(=O)NC1CCCC1","inchi_key":"HAYQQCQIMZIRJI-AVRGHOLYSA-N","NameAliasMer":"BRD-K23051555","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23058957","pert_iname":"BRD-K23058957","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCc3ccccc3C2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)Cc6ccncc6)cc45","inchi_key":"ZUSAVEKAEPAMKG-ZOMOEZKFSA-N","NameAliasMer":"BRD-K23058957","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23060602","pert_iname":"BRD-K23060602","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"YZTWEKNKNNRJIX-XZSHTLEFSA-N","NameAliasMer":"BRD-K23060602","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23060864","pert_iname":"BRD-K23060864","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@@H]1C","inchi_key":"PDYFFKDIVHOONQ-BALWLHIASA-N","NameAliasMer":"BRD-K23060864","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23062161","pert_iname":"BRD-K23062161","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)C[C@]31CCN(CC1)C(=O)C1CCCCC1","inchi_key":"GXKALLIITMFLID-HSZRJFAPSA-N","NameAliasMer":"BRD-K23062161","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23073505","pert_iname":"BRD-K23073505","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc3c(NC(=O)c4ccc(cc4)c5nccs5)cccc3C1=O","inchi_key":"ZMTMHMYHYVDBMT-KYTVRQNUSA-N","is_touchstone":0,"pubchem_cid":"44486806","NameAliasMer":"BRD-K23073505","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23077259","pert_iname":"BRD-K23077259","canonical_smiles":"OC[C@H]1N[C@H](CNC(=O)c2cccc(F)c2)[C@H]1c1ccc(cc1)C1=CCCCC1","inchi_key":"YPZHFZOSOVXOQM-DNVJHFABSA-N","NameAliasMer":"BRD-K23077259","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23091084","pert_iname":"BRD-K23091084","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@H]2N(Cc2cc(F)ccc2F)[C@H]1C(=O)N1CCOCC1","inchi_key":"LANSPELNPINRAU-FTIBCMOBSA-N","NameAliasMer":"BRD-K23091084","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23091373","pert_iname":"BRD-K23091373","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)C1CCOCC1)c1ccc(cc1)C#CCc1ccccc1","inchi_key":"OTPKLDQQMJMGEP-OBDYRVMHSA-N","NameAliasMer":"BRD-K23091373","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23103632","pert_iname":"BRD-K23103632","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4ccccc4)cccc3C(=O)N(C[C@@H]2C)[C@H](C)CO","inchi_key":"FVBMANNWVHBCBY-ISCCLHIJSA-N","is_touchstone":0,"pubchem_cid":"44497484","NameAliasMer":"BRD-K23103632","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23108726","pert_iname":"BRD-K23108726","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3ccccc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"QVHCTLOUCAXGOY-DFIYOIEZSA-N","NameAliasMer":"BRD-K23108726","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23117210","pert_iname":"BRD-K23117210","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C1=O","inchi_key":"CBAAPWVHONFTKW-UDWIDTORSA-N","NameAliasMer":"BRD-K23117210","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23123734","pert_iname":"BRD-K23123734","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](OC)[C@@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"KBGVHZBKJITMSF-FFLNWOAESA-N","NameAliasMer":"BRD-K23123734","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23138236","pert_iname":"BRD-K23138236","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2Cc1nccs1)C#Cc1ccccc1","inchi_key":"WNJFORFFFSSMHA-KWOQKUFVSA-N","NameAliasMer":"BRD-K23138236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23147993","pert_iname":"BRD-K23147993","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)CN1CCOCC1","inchi_key":"JHJKTHBCWFMANP-IAYSUGHESA-N","NameAliasMer":"BRD-K23147993","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23149109","pert_iname":"BRD-K23149109","canonical_smiles":"Oc1ccc(CNc2ccccc2C(F)(F)F)c2cccnc12","inchi_key":"ULCSYECIFXKRHF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338814","NameAliasMer":"BRD-K23149109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23149749","pert_iname":"BRD-K23149749","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(O)=O)O[C@H]2COc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","inchi_key":"HJRBVKTVNLVVPO-HQRMLTQVSA-N","NameAliasMer":"BRD-K23149749","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23154136","pert_iname":"BRD-K23154136","canonical_smiles":"CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1","inchi_key":"MWTQFHHONBVRQP-NXOAAHMSSA-N","NameAliasMer":"BRD-K23154136","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23162766","pert_iname":"BRD-K23162766","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C)C[C@]31CN(C1)C(=O)C1CC1","inchi_key":"IBTXVFHWOBHAIT-INIZCTEOSA-N","NameAliasMer":"BRD-K23162766","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23165181","pert_iname":"BRD-K23165181","canonical_smiles":"Cc1ccnc(NC(=S)N2CCC(CC2)Nc2cccc(c2)C(F)(F)F)c1","inchi_key":"QNJXIHNHLVGHKY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138122","NameAliasMer":"BRD-K23165181","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23166787","pert_iname":"BRD-K23166787","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc4cc(Br)ccc4S1(=O)=O","inchi_key":"WSJCKGXDVCNJDF-ZMPRRUGASA-N","NameAliasMer":"BRD-K23166787","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23172979","pert_iname":"BRD-K23172979","canonical_smiles":"Fc1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H]2CNC[C@H]1N2Cc1cncnc1","inchi_key":"CGRVLYNUZIZELK-KOUNCHBCSA-N","NameAliasMer":"BRD-K23172979","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23191900","pert_iname":"BRD-K23191900","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)C=C[C@@H]1NS(=O)(=O)c1ccccc1","inchi_key":"LRDWIZFOJOHHOT-RYGJVYDSSA-N","NameAliasMer":"BRD-K23191900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23208702","pert_iname":"BRD-K23208702","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)C2CCCC2)N1CC1CC1","inchi_key":"ZOVGZWZPHZVLOP-WOJBJXKFSA-N","is_touchstone":0,"pubchem_cid":"60192247","NameAliasMer":"BRD-K23208702","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23211153","pert_iname":"BRD-K23211153","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@H](C)CO)N(C)C","inchi_key":"RCIJUMNSSGEJFF-LZJOCLMNSA-N","NameAliasMer":"BRD-K23211153","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23217072","pert_iname":"BRD-K23217072","canonical_smiles":"CC(Cl)=CCn1c(NCCc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12","inchi_key":"KWMZBBBMSTVLLF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"663872","chembl_id":"CHEMBL1977146","molregno":1298437,"PubChem_ID":663872,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K23217072","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23217353","pert_iname":"BRD-K23217353","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CN(C3)C(=O)Nc3ccc(F)cc3)C(=O)c3ccc(F)cc3)n(C)c2c1","inchi_key":"JPYBKCSNKBZYII-VWLOTQADSA-N","NameAliasMer":"BRD-K23217353","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23220665","pert_iname":"BRD-K23220665","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)C[C@H](CN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N)c1ccccc1","inchi_key":"ZJDDJVCOZFKVQY-YWUUFRFPSA-N","NameAliasMer":"BRD-K23220665","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23233872","pert_iname":"BRD-K23233872","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO","inchi_key":"OWPXWWCVMFAFIQ-YOSAUDMPSA-N","NameAliasMer":"BRD-K23233872","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23240038","pert_iname":"BRD-K23240038","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc3ncc(cc3C1=O)c4ccncc4","inchi_key":"OLGOXCLKPVLFFW-LLJLJFOGSA-N","NameAliasMer":"BRD-K23240038","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23240772","pert_iname":"BRD-K23240772","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2Cc1ccccc1F)-c1ccccc1","inchi_key":"FMBSMFPRTJDIMD-DCEDVJGZSA-N","NameAliasMer":"BRD-K23240772","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23243038","pert_iname":"BRD-K23243038","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1ccc2OCOc2c1","inchi_key":"UAWVXLNJAFZMLT-BPYKYCOYSA-N","NameAliasMer":"BRD-K23243038","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23263381","pert_iname":"BRD-K23263381","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C1=O","inchi_key":"PHMVYNHJMOYKRN-HQKZVIGLSA-N","NameAliasMer":"BRD-K23263381","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23282736","pert_iname":"BRD-K23282736","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"QVMJLFZOFFUGMH-PWWNZBMUSA-N","is_touchstone":0,"pubchem_cid":"44506420","chembl_id":"CHEMBL2356693","molregno":1533882,"PubChem_ID":44506420,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K23282736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23287115","pert_iname":"BRD-K23287115","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)CC3CCCCC3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"LVWPDIFFHCBIRV-VIYORZMQSA-N","NameAliasMer":"BRD-K23287115","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23293459","pert_iname":"BRD-K23293459","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34)[C@H](CO)O2","inchi_key":"IQCMSFSSZNINGU-DEZBDVBPSA-N","NameAliasMer":"BRD-K23293459","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23301583","pert_iname":"BRD-K23301583","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)C2CC2)CC[C@@H]1NC(=O)Nc1cc(F)ccc1F","inchi_key":"HBSXUOUHADHDTK-URLQWDBASA-N","NameAliasMer":"BRD-K23301583","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23304679","pert_iname":"BRD-K23304679","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3cc(ccc3S(=O)(=O)N(C[C@H]2C)[C@H](C)CO)c4cccc(c4)C(=O)N(C)C)cc1","inchi_key":"CBOPBGRHGQIOTR-QLVXXPONSA-N","NameAliasMer":"BRD-K23304679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23313025","pert_iname":"BRD-K23313025","canonical_smiles":"OC(=O)c1cccnc1SCC(=O)c2cccc(c2)[N+](=O)[O-]","inchi_key":"NLLVFBUITXSIQT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"741395","NameAliasMer":"BRD-K23313025","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K23340610","pert_iname":"BRD-K23340610","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H]2CN(Cc3nccs3)C[C@@H]1N2","inchi_key":"MXUMALAKGYBHST-IUTQVRIDSA-N","NameAliasMer":"BRD-K23340610","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K23384658","pert_iname":"BRD-K23384658","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc3cc(C#CC4CC4)ccc3S1(=O)=O","inchi_key":"IKKPAINHCJPYFK-ISJBWFOZSA-N","is_touchstone":0,"pubchem_cid":"54625698","NameAliasMer":"BRD-K23384658","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23393992","pert_iname":"BRD-K23393992","canonical_smiles":"CCC(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)-c1ccc(cc1)C#N","inchi_key":"DEKGAOOYVBFWKT-SXWKCWPCSA-N","NameAliasMer":"BRD-K23393992","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K23407460","pert_iname":"BRD-K23407460","canonical_smiles":"C[C@H](NC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@@H](CO)O1)c5ccccc5","inchi_key":"SNGIXDWGPLKZOT-KCFOJUKOSA-N","NameAliasMer":"BRD-K23407460","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23410901","pert_iname":"BRD-K23410901","canonical_smiles":"CC(C)CN(C[C@H]1[C@@H]([C@@H](CO)N1C(C)=O)c1ccccc1)C(=O)c1ccccn1","inchi_key":"JYEONRJNSJJOQW-BDTNDASRSA-N","NameAliasMer":"BRD-K23410901","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23412959","pert_iname":"BRD-K23412959","canonical_smiles":"COc1cccc(CNc2ncnc3ccc(cc23)c4c(C)noc4C)c1","inchi_key":"LKLZFZUCOQKQKM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"17757075","chembl_id":"CHEMBL1316462","molregno":740346,"PubChem_ID":17757075,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K23412959","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23414424","pert_iname":"BRD-K23414424","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)N4CCc5ccccc5C4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"HUCZTLCWVGQLCW-NMVJMZGASA-N","NameAliasMer":"BRD-K23414424","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23424219","pert_iname":"BRD-K23424219","canonical_smiles":"COc1ccc(C[C@@H]2CCc3cnnn3COC[C@@H](Cc3ccccc3)NC2=O)cc1","inchi_key":"ZTXIXZGWFUPFTL-LEWJYISDSA-N","NameAliasMer":"BRD-K23424219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23429973","pert_iname":"BRD-K23429973","canonical_smiles":"OC[C@@H]1N[C@@H](C#N)[C@H]1c1ccc(cc1)C1=CCCC1","inchi_key":"LOVFADHEILTMJX-HRCADAONSA-N","is_touchstone":0,"pubchem_cid":"54650962","NameAliasMer":"BRD-K23429973","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23438281","pert_iname":"BRD-K23438281","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NS(=O)(=O)c5ccccc5)cc34","inchi_key":"OHODHYUDYLBOHG-CLKGCZJISA-N","is_touchstone":0,"pubchem_cid":"54648908","NameAliasMer":"BRD-K23438281","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23453536","pert_iname":"BRD-K23453536","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2","inchi_key":"KLTTUROVXNDFDZ-YZGWKJHDSA-N","NameAliasMer":"BRD-K23453536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23455135","pert_iname":"BRD-K23455135","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"PBZGESVUNIXUSB-QZTZHPFYSA-N","NameAliasMer":"BRD-K23455135","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23470676","pert_iname":"BRD-K23470676","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)c1cccc(F)c1)-c1ccccc1F","inchi_key":"CLIVIFLLNNUVCZ-IGKWTDBASA-N","NameAliasMer":"BRD-K23470676","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23488072","pert_iname":"BRD-K23488072","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)c1ccc(F)cc1)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"XFRFIHVPRYILDM-WEWMWRJBSA-N","is_touchstone":0,"pubchem_cid":"60191401","NameAliasMer":"BRD-K23488072","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23491633","pert_iname":"BRD-K23491633","canonical_smiles":"CC(C)C#Cc1cnc2O[C@@H](CN(C)C(=O)c3cccnc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"YBQMRNJYNXSOKR-YYDVJCTNSA-N","NameAliasMer":"BRD-K23491633","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23496480","pert_iname":"BRD-K23496480","canonical_smiles":"CCCNC(=O)N1C[C@@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"JRGGKERBHXAIAP-AOHZBQACSA-N","NameAliasMer":"BRD-K23496480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23499378","pert_iname":"BRD-K23499378","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"OISGRMDYSXSLAB-UQOODKLHSA-N","NameAliasMer":"BRD-K23499378","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K23543378","pert_iname":"BRD-K23543378","canonical_smiles":"COc1ccc(NC(=O)N2C[C@@H]3[C@@H]([C@@H](CO)N3C(=O)C2)c2ccc(cc2)C2=CCCC2)cc1","inchi_key":"IPPKAUYPGZFFKS-OYRHQHFDSA-N","is_touchstone":0,"pubchem_cid":"60186184","NameAliasMer":"BRD-K23543378","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23557133","pert_iname":"BRD-K23557133","canonical_smiles":"CCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@H]12","inchi_key":"WWAGOAOIMIOBRQ-QWQGWLCTSA-N","NameAliasMer":"BRD-K23557133","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K23564937","pert_iname":"BRD-K23564937","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)CC[C@@H]1NC(=O)Nc1cccc(F)c1","inchi_key":"FXPAFMKRDBMTQM-YSIASYRMSA-N","is_touchstone":0,"pubchem_cid":"54638551","NameAliasMer":"BRD-K23564937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23578923","pert_iname":"BRD-K23578923","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)Cc1ccccc1)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"FCIZOZRMZMLHQR-XFAFFCHDSA-N","NameAliasMer":"BRD-K23578923","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23582869","pert_iname":"BRD-K23582869","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4ccc(NC(=O)CCCCCC(=O)Nc5ccccc5N)cc4CC1=O","inchi_key":"FIGGLCUVZRSRTI-KTTQJHDCSA-N","is_touchstone":0,"pubchem_cid":"44506926","NameAliasMer":"BRD-K23582869","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23584424","pert_iname":"BRD-K23584424","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2nccs2)CC[C@H]1NC(=O)CCN1CCCCC1","inchi_key":"IZCYNDJXNVTGPG-XHSDSOJGSA-N","NameAliasMer":"BRD-K23584424","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23586462","pert_iname":"BRD-K23586462","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCCC2)C=C[C@@H]1NC(=O)c1cccnc1","inchi_key":"VGDFEWNPUKUXSQ-GBESFXJTSA-N","NameAliasMer":"BRD-K23586462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23589333","pert_iname":"BRD-K23589333","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(=O)NCc3cccc(F)c3)CC[C@H]2N(Cc2cocn2)C1","inchi_key":"ZRFCXMMZEGBTOS-NCYKPQTJSA-N","is_touchstone":0,"pubchem_cid":"54657970","NameAliasMer":"BRD-K23589333","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23603287","pert_iname":"BRD-K23603287","canonical_smiles":"COc1cccc(CN(C)C[C@@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@@H]2C)[C@@H](C)CO)c1","inchi_key":"JYPGTBVWUBFVKL-ZRLASMASSA-N","NameAliasMer":"BRD-K23603287","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23607904","pert_iname":"BRD-K23607904","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)Cc2c1","inchi_key":"VNWGQZGENSFMNJ-QINHECLXSA-N","NameAliasMer":"BRD-K23607904","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23618054","pert_iname":"BRD-K23618054","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(cc2)C(F)(F)F)O1","inchi_key":"OUTWOBHUWTVFCP-CADBVGFASA-N","NameAliasMer":"BRD-K23618054","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23620459","pert_iname":"BRD-K23620459","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc3cnnn3CCCC1=O","inchi_key":"XRXVGTRBMNTJPS-CSODHUTKSA-N","NameAliasMer":"BRD-K23620459","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23628394","pert_iname":"BRD-K23628394","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"APPCZAALLCDYNG-JTDSTZFVSA-N","NameAliasMer":"BRD-K23628394","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23628492","pert_iname":"BRD-K23628492","canonical_smiles":"CCOC(=O)N1c2ccccc2Sc2ccc(Cl)cc12","inchi_key":"RMMRFDPUYXLDKM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"71125363","NameAliasMer":"BRD-K23628492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23629581","pert_iname":"BRD-K23629581","canonical_smiles":"CC(C)N(C[C@@H]1N[C@@H](CO)[C@@H]1c1ccc(cc1)-c1ccccc1)C(C)=O","inchi_key":"HKQKKWWMRZRAPL-FDFHNCONSA-N","NameAliasMer":"BRD-K23629581","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23644387","pert_iname":"BRD-K23644387","canonical_smiles":"COc1ccc(cc1)-c1oc2ccccc2c(=O)c1OC","inchi_key":"AFIUIJXKXMMNCK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"688666","chembl_id":"CHEMBL2420102","molregno":1578889,"PubChem_ID":688666,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K23644387","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23647039","pert_iname":"BRD-K23647039","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C[C@@H]12)S(=O)(=O)Cc1ccccc1","inchi_key":"TYDVUMQVQAFQQR-ZGIBFIJWSA-N","NameAliasMer":"BRD-K23647039","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23647045","pert_iname":"BRD-K23647045","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)CC1CC1","inchi_key":"UXHPJSJBAOCQQE-PLXFJCCSSA-N","NameAliasMer":"BRD-K23647045","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23657553","pert_iname":"BRD-K23657553","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4ccc(NC(=O)C5CCCCC5)cc4CC1=O","inchi_key":"GEPWAINBAFOOPW-DOBRQBTGSA-N","is_touchstone":0,"pubchem_cid":"44500949","NameAliasMer":"BRD-K23657553","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23664396","pert_iname":"BRD-K23664396","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)Nc3cn(C)nc3C)O[C@@H]2COc2ccc(NC(=O)c3cccc(F)c3)cc2C1=O","inchi_key":"LLFGMIFPADLUOD-QUURXOELSA-N","NameAliasMer":"BRD-K23664396","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23673040","pert_iname":"BRD-K23673040","canonical_smiles":"[O-][N+](=O)c1ccc(C=NNC(=O)CNc2cccc3ccccc23)o1","inchi_key":"ZEUTZRYWGMGMEG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"690299","NameAliasMer":"BRD-K23673040","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23674074","pert_iname":"BRD-K23674074","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4cc(OC)cc(OC)c4)C[C@]33CCN(CC3)S(=O)(=O)c3cn(C)cn3)n(C)c2c1","inchi_key":"WRIHVNPRMJNQFY-MHZLTWQESA-N","NameAliasMer":"BRD-K23674074","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23674935","pert_iname":"BRD-K23674935","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)S(=O)(=O)c1cccc(F)c1","inchi_key":"CLEQMQKIMXWXCD-GIFXNVAJSA-N","NameAliasMer":"BRD-K23674935","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23674983","pert_iname":"BRD-K23674983","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C","inchi_key":"IQLGILJFFYEPBE-XLNZFTOWSA-N","NameAliasMer":"BRD-K23674983","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23680201","pert_iname":"BRD-K23680201","canonical_smiles":"COc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1ccccc1C","inchi_key":"XSJJKAVWGHVFMW-BSRHZMJTSA-N","NameAliasMer":"BRD-K23680201","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23680395","pert_iname":"BRD-K23680395","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N3CCN(CC3)c3ccccc3)CC[C@H]12","inchi_key":"JIBJCGLYXNSLDN-PPKJMBTNSA-N","NameAliasMer":"BRD-K23680395","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K24014699","pert_iname":"BRD-K24014699","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4ccc(NC(=O)Nc5cccc6ccccc56)cc4CC1=O","inchi_key":"DVQUFFYKIBJZKN-WHGPLQJCSA-N","is_touchstone":0,"pubchem_cid":"44497383","chembl_id":"CHEMBL2358136","molregno":1535325,"PubChem_ID":44497383,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K24014699","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24017250","pert_iname":"BRD-K24017250","canonical_smiles":"OC[C@H]1O[C@@H](CC(O)=O)CC[C@H]1NC(=O)c1ccncc1","inchi_key":"PLQUATFCVTZMJC-IJLUTSLNSA-N","NameAliasMer":"BRD-K24017250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24026396","pert_iname":"BRD-K24026396","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"JZEVKSWSVNZKOH-SODQHWRNSA-N","NameAliasMer":"BRD-K24026396","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24031526","pert_iname":"BRD-K24031526","canonical_smiles":"CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCC[N+](C)(C)C","inchi_key":"PIFYBJQVXLOVIG-ZJZGAYNASA-O","is_touchstone":0,"pubchem_cid":"23863733","NameAliasMer":"BRD-K24031526","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24045217","pert_iname":"BRD-K24045217","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Cc4ccccc4)cc3CC1=O","inchi_key":"XJOPVLQFFGEWNL-JWUQWVJQSA-N","is_touchstone":0,"pubchem_cid":"44491985","chembl_id":"CHEMBL2139763","molregno":1411714,"PubChem_ID":44491985,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K24045217","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24049756","pert_iname":"BRD-K24049756","canonical_smiles":"CN(C)CC(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1ccccc1F","inchi_key":"KPENTCGBNVYYDU-CEQLMSFQSA-N","NameAliasMer":"BRD-K24049756","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24050338","pert_iname":"BRD-K24050338","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Cc5ccncc5)cc34","inchi_key":"NURZYHIHZDJTSB-YIPBLFEHSA-N","NameAliasMer":"BRD-K24050338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24050458","pert_iname":"BRD-K24050458","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1","inchi_key":"HKYXYLDUIXPRSO-BKULYWANSA-N","NameAliasMer":"BRD-K24050458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24051260","pert_iname":"BRD-K24051260","canonical_smiles":"Fc1cc(F)cc(Nc2nc(Cl)nc(NC3CCCC3)n2)c1","inchi_key":"UKMDHFPFBAQTFG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142115","chembl_id":"CHEMBL1565554","molregno":989438,"PubChem_ID":44142115,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K24051260","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24053449","pert_iname":"BRD-K24053449","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","inchi_key":"QYHFPUZBYVVXLB-IDCDSMMUSA-N","is_touchstone":0,"pubchem_cid":"44491467","NameAliasMer":"BRD-K24053449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24058148","pert_iname":"BRD-K24058148","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1","inchi_key":"JLPSQBARJGYMKN-PZBISTMVSA-N","NameAliasMer":"BRD-K24058148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24062021","pert_iname":"BRD-K24062021","canonical_smiles":"OC[C@H]1N[C@H](C#N)[C@H]1c1ccc(cc1)-c1cccc(F)c1","inchi_key":"WYIJFLWERXFFKQ-BRWVUGGUSA-N","NameAliasMer":"BRD-K24062021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24075340","pert_iname":"BRD-K24075340","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCc3cn(CCCC1=O)nn3","inchi_key":"HYHIJLYQTCYSKX-UEXGIBASSA-N","NameAliasMer":"BRD-K24075340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24077273","pert_iname":"BRD-K24077273","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34)[C@H](CO)O2","inchi_key":"SYQUHMCSVCULSJ-DTZJUZMMSA-N","NameAliasMer":"BRD-K24077273","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24084946","pert_iname":"BRD-K24084946","canonical_smiles":"Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2C)[C@H](CO)O1","inchi_key":"NMMAJMJUDCVZMW-UFYCRDLUSA-N","NameAliasMer":"BRD-K24084946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24102129","pert_iname":"BRD-K24102129","canonical_smiles":"COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(c4)N5CCOC5=O)c6ccccc63","inchi_key":"BPDQNGFFENWBGP-NKVIQRDJSA-N","is_touchstone":0,"pubchem_cid":"23777110","NameAliasMer":"BRD-K24102129","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24106654","pert_iname":"BRD-K24106654","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@H](CC(=O)N(C)C[C@H]1O2)c1ccccc1)C#N","inchi_key":"DIIJYNJFSHJSFY-ALNDXVPUSA-N","is_touchstone":0,"pubchem_cid":"54649550","NameAliasMer":"BRD-K24106654","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24112840","pert_iname":"BRD-K24112840","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(CCC(F)(F)F)C[C@H]12","inchi_key":"UEHQGHXOOPUZGH-GDRLRJLWSA-N","NameAliasMer":"BRD-K24112840","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24118943","pert_iname":"BRD-K24118943","canonical_smiles":"OC[C@H]1N[C@H](C#N)[C@H]1c1ccc(cc1)C#Cc1cccnc1","inchi_key":"CEWNZZGSWRHALT-KZNAEPCWSA-N","is_touchstone":0,"pubchem_cid":"54650391","NameAliasMer":"BRD-K24118943","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24123159","pert_iname":"BRD-K24123159","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(=O)NCCN3CCCCC3)CC[C@H]2N(C1)S(=O)(=O)c1ccccc1","inchi_key":"BTHNBOLPOQRYCE-PRTQVNTJSA-N","NameAliasMer":"BRD-K24123159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24124456","pert_iname":"BRD-K24124456","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"DSAVDXHQQHIKAO-YZIHRLCOSA-N","NameAliasMer":"BRD-K24124456","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24127443","pert_iname":"BRD-K24127443","canonical_smiles":"Fc1cccc(c1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12","inchi_key":"ZAZXFGXODMEUJQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44460128","chembl_id":"CHEMBL1271116","molregno":710365,"PubChem_ID":44460128,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K24127443","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24133356","pert_iname":"BRD-K24133356","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@H]12","inchi_key":"IXXIZSABFJAVRH-CJYKMDJTSA-N","NameAliasMer":"BRD-K24133356","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24139908","pert_iname":"BRD-K24139908","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"SWAMQWMVKYBBNH-PBDKAQRYSA-N","NameAliasMer":"BRD-K24139908","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24149610","pert_iname":"BRD-K24149610","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)c4ccncc4)cc3CC1=O","inchi_key":"SPNWIHHPPMUGLU-BCDQWZCSSA-N","NameAliasMer":"BRD-K24149610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24156250","pert_iname":"BRD-K24156250","canonical_smiles":"Cn1nnnc1Sc2ncnc3scc(c4cc5ccccc5o4)c23","inchi_key":"DZXJKBGGMPENFM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142144","chembl_id":"CHEMBL1476017","molregno":899901,"PubChem_ID":44142144,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K24156250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24161447","pert_iname":"BRD-K24161447","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc3ncc(C#Cc4ccccc4F)cc3C1=O","inchi_key":"SOBUUYUTYHYENZ-NOMHHCBYSA-N","NameAliasMer":"BRD-K24161447","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24164383","pert_iname":"BRD-K24164383","canonical_smiles":"CCN1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]12)C(=O)N1CCCCC1","inchi_key":"IVBSCMTWKAMHGA-RLBLXZPPSA-N","NameAliasMer":"BRD-K24164383","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24167577","pert_iname":"BRD-K24167577","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@@H]2C)[C@H](C)CO)c1","inchi_key":"WYYHNXRAZIWUBG-KERYWQKISA-N","NameAliasMer":"BRD-K24167577","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24169646","pert_iname":"BRD-K24169646","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)C3CCCCC3)c3ccccc23)N1C(=O)Cc1ccccn1","inchi_key":"BPUUUXSWLRTDPM-WPFOTENUSA-N","NameAliasMer":"BRD-K24169646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24172839","pert_iname":"BRD-K24172839","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@H](NC(=O)c2ccc3OCOc3c2)[C@H](CO)O1","inchi_key":"OCHDOPTVTSINTO-BXWFABGCSA-N","NameAliasMer":"BRD-K24172839","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24175855","pert_iname":"BRD-K24175855","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(=O)cccc3[C@@H]2N(Cc2ncoc2)[C@@H]1C(=O)N1CCC(CC1)Cc1ccccc1","inchi_key":"YCNDEIYRXZASMY-IDJLGEMNSA-N","NameAliasMer":"BRD-K24175855","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24184187","pert_iname":"BRD-K24184187","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CN(Cc4nccs4)C3)C(=O)CN(C)C)n(C)c2c1","inchi_key":"KSTCOTQDIKKEAC-IBGZPJMESA-N","NameAliasMer":"BRD-K24184187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24192521","pert_iname":"BRD-K24192521","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)N3CCOCC3)O[C@@H]2COc2ccc(NS(C)(=O)=O)cc2C1=O","inchi_key":"VPEDYPFQYJVQKE-KVSKMBFKSA-N","NameAliasMer":"BRD-K24192521","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24193032","pert_iname":"BRD-K24193032","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)C1CCOCC1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"POYXIPLFSJWUBD-CADPCMDGSA-N","NameAliasMer":"BRD-K24193032","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24196267","pert_iname":"BRD-K24196267","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C","inchi_key":"IQLGILJFFYEPBE-IECBHUPTSA-N","NameAliasMer":"BRD-K24196267","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24199200","pert_iname":"BRD-K24199200","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)Cc2ccccn2)CC[C@H]1NC(=O)Nc1ccc(Cl)cc1","inchi_key":"JTIOTWTUDVMQPE-ZCNNSNEGSA-N","NameAliasMer":"BRD-K24199200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24205443","pert_iname":"BRD-K24205443","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3CC1=O","inchi_key":"GJYWPGQZJRIMRE-IYKVEEHISA-N","is_touchstone":0,"pubchem_cid":"44507242","NameAliasMer":"BRD-K24205443","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24213763","pert_iname":"BRD-K24213763","canonical_smiles":"COCC(=O)N[C@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCc1ccc(Cl)cc1","inchi_key":"XHJSWNOOJCOHJI-OWCLPIDISA-N","NameAliasMer":"BRD-K24213763","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24214483","pert_iname":"BRD-K24214483","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O","inchi_key":"PEHWLDDZWQGNOT-JVAFGIKQSA-N","is_touchstone":0,"pubchem_cid":"44490530","NameAliasMer":"BRD-K24214483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24217168","pert_iname":"BRD-K24217168","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3CC1=O","inchi_key":"HMCLAGFKTYIJCB-IKTKBOKFSA-N","is_touchstone":0,"pubchem_cid":"44501445","chembl_id":"CHEMBL2140476","molregno":1412427,"PubChem_ID":44501445,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K24217168","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24217589","pert_iname":"BRD-K24217589","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)CC[C@@H]1NC(=O)Nc1cccc(F)c1","inchi_key":"FXPAFMKRDBMTQM-HOJAQTOUSA-N","NameAliasMer":"BRD-K24217589","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24230322","pert_iname":"BRD-K24230322","canonical_smiles":"CN1[C@H](CO)[C@H]2[C@@H]1CN(C(=O)Nc1ccccc1F)c1ccccc21","inchi_key":"FAUCFBZLQVVXHI-RCCFBDPRSA-N","NameAliasMer":"BRD-K24230322","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24242444","pert_iname":"BRD-K24242444","canonical_smiles":"CCCNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)NC4CCCCC4)cc23)[C@@H](CO)O1","inchi_key":"ALHQUDNRSCILRO-LHWDRQQYSA-N","NameAliasMer":"BRD-K24242444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24243182","pert_iname":"BRD-K24243182","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CNCC(=O)N12)c1ccc(cc1)C1=CCCC1","inchi_key":"BAFUBLVGEUEBCN-RYRKJORJSA-N","NameAliasMer":"BRD-K24243182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24251672","pert_iname":"BRD-K24251672","canonical_smiles":"COc1ccc(NC(=O)N2CCCCN3[C@@H](CO)[C@@H]([C@H]3C2)c2ccc(cc2)C2=CCCC2)cc1","inchi_key":"MIUSDJBPCCVFPT-KWXIBIRDSA-N","is_touchstone":0,"pubchem_cid":"54669576","NameAliasMer":"BRD-K24251672","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24257383","pert_iname":"BRD-K24257383","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccc(cc2)-c2ccccn2)C[C@H]1C","inchi_key":"ILITXRRNALRLLT-NPKFRGRUSA-N","NameAliasMer":"BRD-K24257383","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24259871","pert_iname":"BRD-K24259871","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)C[C@@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)c1ccccc1","inchi_key":"PPQNLGLVWDESKN-IHBRBHLJSA-N","NameAliasMer":"BRD-K24259871","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24269428","pert_iname":"BRD-K24269428","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","inchi_key":"VFFXTZRIOLHXNX-OBWXTZQISA-N","NameAliasMer":"BRD-K24269428","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24272049","pert_iname":"BRD-K24272049","canonical_smiles":"CC(C)NC(=O)N1[C@@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)C#CC1CCCCC1","inchi_key":"FHQNTJUBGIRGFL-FKBYEOEOSA-N","NameAliasMer":"BRD-K24272049","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24277661","pert_iname":"BRD-K24277661","canonical_smiles":"OC[C@H]1O[C@H](CC(O)=O)CC[C@H]1NC(=O)c1ccncc1","inchi_key":"PLQUATFCVTZMJC-QJPTWQEYSA-N","NameAliasMer":"BRD-K24277661","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24282403","pert_iname":"BRD-K24282403","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)N[C@@H](C)c2ccccc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VBARFQGDBKSOKL-ZUHGBKBGSA-N","NameAliasMer":"BRD-K24282403","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24304282","pert_iname":"BRD-K24304282","canonical_smiles":"N[C@@H](Cc1ccc(O)cc1O)C(O)=O","inchi_key":"UTIMIHJZXIJZKZ-ZETCQYMHSA-N","is_touchstone":0,"pubchem_cid":"152670","NameAliasMer":"BRD-K24304282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24306712","pert_iname":"BRD-K24306712","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)CC(F)(F)F)c3ccccc23)N1CC1CCOCC1","inchi_key":"DJGMPCRJWDHKNS-JENIJYKNSA-N","NameAliasMer":"BRD-K24306712","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24307074","pert_iname":"BRD-K24307074","canonical_smiles":"Nc1cccc(OCC2=NCCN2)c1","inchi_key":"HNQSOLHAYGIJGT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"10352540","NameAliasMer":"BRD-K24307074","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24319052","pert_iname":"BRD-K24319052","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)C)cc3C1=O","inchi_key":"MOSVBDAIGOGSPE-HNFJUSDZSA-N","is_touchstone":0,"pubchem_cid":"44618474","NameAliasMer":"BRD-K24319052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24319929","pert_iname":"BRD-K24319929","canonical_smiles":"CN(C)CC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)C1CCCC1","inchi_key":"RUEQMWBYCIOYOY-DSNGMDLFSA-N","is_touchstone":0,"pubchem_cid":"54669492","NameAliasMer":"BRD-K24319929","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24321898","pert_iname":"BRD-K24321898","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc(c2)C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"QOPMKJNNAFOQDN-XGHQBKJUSA-N","NameAliasMer":"BRD-K24321898","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24325779","pert_iname":"BRD-K24325779","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)O)C[C@H]2[C@@H]1Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23","inchi_key":"RRHNJWQDAKAZMZ-UQWBFEFOSA-N","NameAliasMer":"BRD-K24325779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24329506","pert_iname":"BRD-K24329506","canonical_smiles":"COC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NS(=O)(=O)C)cc23)[C@@H](CO)O1","inchi_key":"STSQWNRYWIJNCW-HTWGDNNSSA-N","NameAliasMer":"BRD-K24329506","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24338558","pert_iname":"BRD-K24338558","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)O)C[C@H]2[C@@H]1Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23","inchi_key":"BOKKRFULVUTARF-GNYRAKODSA-N","NameAliasMer":"BRD-K24338558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24339152","pert_iname":"BRD-K24339152","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)CC2CC2)[C@@H](CO)O1","inchi_key":"VPHPWASIVZFRRJ-QXAKKESOSA-N","NameAliasMer":"BRD-K24339152","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24346336","pert_iname":"BRD-K24346336","canonical_smiles":"CNc1nc(N)c(c(Nc2ccc(F)cc2)n1)[N+]([O-])=O","inchi_key":"BICVTMNTHCLMTK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3739601","NameAliasMer":"BRD-K24346336","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24348220","pert_iname":"BRD-K24348220","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc3ncc(C#CCN(C)C)cc3C1=O","inchi_key":"UOHQMYXKCBJNRU-UMEGOILYSA-N","is_touchstone":0,"pubchem_cid":"54625471","NameAliasMer":"BRD-K24348220","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24351638","pert_iname":"BRD-K24351638","canonical_smiles":"CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)C1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"ZXHLHOGBZBVYND-VIAAQIAGSA-N","NameAliasMer":"BRD-K24351638","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24383920","pert_iname":"BRD-K24383920","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCc3ccc(cc3)-c3ccccc3)CC[C@H]2N(C1)C(=O)c1ccncc1","inchi_key":"LGPONOAYVPFFDU-GCFVYEKYSA-N","is_touchstone":0,"pubchem_cid":"54660614","NameAliasMer":"BRD-K24383920","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24387065","pert_iname":"BRD-K24387065","canonical_smiles":"CCC(=O)NC[C@@H]1[C@H]([C@H](CO)N1C(=O)C1CCC1)c1ccccc1","inchi_key":"USKATFAIQYPQIB-SOLBZPMBSA-N","NameAliasMer":"BRD-K24387065","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24390300","pert_iname":"BRD-K24390300","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(CC3CC3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","inchi_key":"MDBZRSBKDCCZHT-HYFFOGBASA-N","NameAliasMer":"BRD-K24390300","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24391905","pert_iname":"BRD-K24391905","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"PLFJTCJSGHSPAZ-SODQHWRNSA-N","NameAliasMer":"BRD-K24391905","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24392866","pert_iname":"BRD-K24392866","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2Cc1nccs1)C#Cc1ccccc1","inchi_key":"WNJFORFFFSSMHA-WNOPAQSVSA-N","NameAliasMer":"BRD-K24392866","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24404115","pert_iname":"BRD-K24404115","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CCN(CC3)C(=O)Nc3ccc(F)cc3F)n(C)c2c1","inchi_key":"PMKCOENNFNFKHO-HXUWFJFHSA-N","NameAliasMer":"BRD-K24404115","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24426149","pert_iname":"BRD-K24426149","canonical_smiles":"CCCc1cc(NC(=O)CCl)n(n1)c2ccccc2","inchi_key":"JFZBHJLHWLTYRN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2120347","chembl_id":"CHEMBL1597716","molregno":1021600,"PubChem_ID":2120347,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K24426149","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24427624","pert_iname":"BRD-K24427624","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H]3O[C@H](CC(=O)NCc4ccccc4F)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"MAZJZTZSELFTOO-AVCGJXAMSA-N","NameAliasMer":"BRD-K24427624","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24427824","pert_iname":"BRD-K24427824","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)Cc6ccncc6)cc45","inchi_key":"ZUSAVEKAEPAMKG-YWOMOVTDSA-N","NameAliasMer":"BRD-K24427824","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24461445","pert_iname":"BRD-K24461445","canonical_smiles":"FC(F)(F)c1cc(ccc1Cl)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12","inchi_key":"NIOZZHKKJJBKHV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44460124","chembl_id":"CHEMBL1270313","molregno":709554,"PubChem_ID":44460124,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K24461445","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24465470","pert_iname":"BRD-K24465470","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccnc2)C[C@H]3[C@@H]1Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34","inchi_key":"MZNDQAVBBCTOIA-SFUHPXFESA-N","NameAliasMer":"BRD-K24465470","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24465933","pert_iname":"BRD-K24465933","canonical_smiles":"CO[C@@H](C(=O)N(C)C[C@H]1OCc2ccccc2-c3c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c4ccccc34)c5ccccc5","inchi_key":"ZXKFKEACMTVYCV-BAMXSYKFSA-N","NameAliasMer":"BRD-K24465933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24468827","pert_iname":"BRD-K24468827","canonical_smiles":"CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc12","inchi_key":"SZYYBVWPURUFRR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44143088","chembl_id":"CHEMBL567341","molregno":577380,"PubChem_ID":44143088,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K24468827","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24469285","pert_iname":"BRD-K24469285","canonical_smiles":"CN1[C@@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)C1=CCCCC1)C(=O)c1ccc2OCOc2c1","inchi_key":"QJGLWAWSUWUBCM-CHZKFRDHSA-N","NameAliasMer":"BRD-K24469285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24469697","pert_iname":"BRD-K24469697","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2COc2ccc(NC(=O)c3ccc(cc3)C(F)(F)F)cc2C1=O","inchi_key":"CCWJWXJNOLFYBD-BUAQGSAMSA-N","NameAliasMer":"BRD-K24469697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24486079","pert_iname":"BRD-K24486079","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccc2OCOc2c1","inchi_key":"UZJARJIYRQCXCT-YYULODDRSA-N","NameAliasMer":"BRD-K24486079","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24496965","pert_iname":"BRD-K24496965","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)Nc1c(C)noc1C","inchi_key":"DJGRJRLVSKCCNZ-QSAFDGGLSA-N","NameAliasMer":"BRD-K24496965","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24502634","pert_iname":"BRD-K24502634","canonical_smiles":"COC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)c4ccc5OCOc5c4)cc23)[C@H](CO)O1","inchi_key":"HFIMGBHSBJMCIP-ZTVUFDKISA-N","NameAliasMer":"BRD-K24502634","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24506271","pert_iname":"BRD-K24506271","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(C[C@H]1C)C(C)=O","inchi_key":"MJQDMCPXEXXQJL-XVTZWQNCSA-N","NameAliasMer":"BRD-K24506271","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24522647","pert_iname":"BRD-K24522647","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N(Cc2ccccn2)[C@H]1C(=O)NC1CCC1","inchi_key":"GFQXIANWUUUKJA-VHCQPULKSA-N","NameAliasMer":"BRD-K24522647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24523081","pert_iname":"BRD-K24523081","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC1=O","inchi_key":"SGONDPMGILSHIM-GLDPYIMESA-N","NameAliasMer":"BRD-K24523081","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24528445","pert_iname":"BRD-K24528445","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"PXCLLIDWELYOMM-IEOSBIPESA-N","NameAliasMer":"BRD-K24528445","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24536757","pert_iname":"BRD-K24536757","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1cccc(F)c1","inchi_key":"VMZNVRZPRJWEKA-LSQMVHIFSA-N","NameAliasMer":"BRD-K24536757","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24550549","pert_iname":"BRD-K24550549","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)c6ccc7OCOc7c6)cc45","inchi_key":"DMKXNQOLMYQXCN-HHMXAWFKSA-N","NameAliasMer":"BRD-K24550549","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24561725","pert_iname":"BRD-K24561725","canonical_smiles":"CC(C)[C@@H]1COCn2nncc2CCCC(=O)N1","inchi_key":"YGTMSLYUXYIAPG-NSHDSACASA-N","NameAliasMer":"BRD-K24561725","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24562909","pert_iname":"BRD-K24562909","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccc2OCOc2c1","inchi_key":"UZJARJIYRQCXCT-DPOKWSEZSA-N","NameAliasMer":"BRD-K24562909","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24565544","pert_iname":"BRD-K24565544","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"OPCOPDBCCFUTHV-RPQPUBLWSA-N","NameAliasMer":"BRD-K24565544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24572125","pert_iname":"BRD-K24572125","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]2COc2ccc(NC(=O)Nc3ccccc3F)cc2C1=O","inchi_key":"KLEFMXRWIUTPPC-MAFNXUKGSA-N","NameAliasMer":"BRD-K24572125","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24578841","pert_iname":"BRD-K24578841","canonical_smiles":"Cc1noc(C)c1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]12","inchi_key":"XOXZVIQHUYDNGA-ZJPYXAASSA-N","NameAliasMer":"BRD-K24578841","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24595067","pert_iname":"BRD-K24595067","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"OLWBUYWDQCJCAM-GQOYEBEOSA-N","NameAliasMer":"BRD-K24595067","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24598397","pert_iname":"BRD-K24598397","canonical_smiles":"CC(C)(C)OC(=O)NCCc1nnc(o1)S(=O)(=O)Cc2ccc(Cl)cc2Cl","inchi_key":"KTPSEIKHZBDCBJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"665449","chembl_id":"CHEMBL259018","molregno":428958,"PubChem_ID":665449,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K24598397","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24625151","pert_iname":"BRD-K24625151","canonical_smiles":"CCC(=O)N1C[C@]2(CN(C2)C(C)=O)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO","inchi_key":"SIOVSAKWBBHVEW-INIZCTEOSA-N","NameAliasMer":"BRD-K24625151","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24626857","pert_iname":"BRD-K24626857","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N(Cc2cocn2)[C@H]1C(=O)Nc1ccccc1","inchi_key":"NLGBQKPPTNRTKJ-VHCQPULKSA-N","NameAliasMer":"BRD-K24626857","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24632043","pert_iname":"BRD-K24632043","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)Nc1ccc(F)cc1)c1ccc(cc1)C1=CCCC1","inchi_key":"DSZQZOFAUISKMN-FIXSFTCYSA-N","NameAliasMer":"BRD-K24632043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24632213","pert_iname":"BRD-K24632213","canonical_smiles":"CC(C)Sc1nc2n(C)c(=O)[nH]c(=O)c2n1Cc3ccccc3","inchi_key":"GZMLOYHLICCMMS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"814607","chembl_id":"CHEMBL1305184","molregno":729068,"PubChem_ID":814607,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K24632213","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24638771","pert_iname":"BRD-K24638771","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)Oc3cc(C#CCC4CCCC4)ccc3S1(=O)=O","inchi_key":"DYHTZISNAWRTSH-GOHWNWGWSA-N","NameAliasMer":"BRD-K24638771","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24639784","pert_iname":"BRD-K24639784","canonical_smiles":"CCN1C[C@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(Br)cc1","inchi_key":"YPNLXOUGQFNUKR-GZBFAFLISA-N","NameAliasMer":"BRD-K24639784","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24656059","pert_iname":"BRD-K24656059","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)CC[C@H]1NC(=O)Cc1cccnc1","inchi_key":"JZSLTRUJUOZFGD-GVAUOCQISA-N","is_touchstone":0,"pubchem_cid":"54639142","NameAliasMer":"BRD-K24656059","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K24748809","pert_iname":"BRD-K24748809","canonical_smiles":"CC(C)NC(=O)N1[C@H]([C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]12)C(=O)N1CCc2ccccc2C1","inchi_key":"GPOFJZHTSDGPCB-PJIZGREPSA-N","NameAliasMer":"BRD-K24748809","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K24755528","pert_iname":"BRD-K24755528","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(CC3CCOCC3)C[C@H]12","inchi_key":"HTOXPRASVGCNJV-SSBOKUKZSA-N","NameAliasMer":"BRD-K24755528","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K24776959","pert_iname":"BRD-K24776959","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C1=O","inchi_key":"CBAAPWVHONFTKW-JNOFGXDLSA-N","NameAliasMer":"BRD-K24776959","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K24820372","pert_iname":"BRD-K24820372","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CCCCN12)C(=O)Nc1cc(F)ccc1F)c1ccc(cc1)C1=CCCCC1","inchi_key":"DACSJOGQFLXGFJ-QKDODKLFSA-N","NameAliasMer":"BRD-K24820372","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24820558","pert_iname":"BRD-K24820558","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","inchi_key":"ZTKNNPSVJPUDLJ-HMXCVIKNSA-N","NameAliasMer":"BRD-K24820558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24821098","pert_iname":"BRD-K24821098","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C","inchi_key":"CQZVRHUHRGDROH-GQIGUUNPSA-N","NameAliasMer":"BRD-K24821098","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24824043","pert_iname":"BRD-K24824043","canonical_smiles":"CC(C)NC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)C2CCCC2)c2ccccc12","inchi_key":"JXCIZYZKUTYCFB-IPMKNSEASA-N","NameAliasMer":"BRD-K24824043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24855340","pert_iname":"BRD-K24855340","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@H]2N(C1)C(=O)Cc1ccccc1","inchi_key":"JKLIXGQQXOXZKK-ZJSPYRCASA-N","NameAliasMer":"BRD-K24855340","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K24861700","pert_iname":"BRD-K24861700","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4c(NC(=O)c5ccncc5)cccc4C1=O","inchi_key":"ACSVFUACEODJDN-NCLPYWGKSA-N","is_touchstone":0,"pubchem_cid":"44495386","chembl_id":"CHEMBL2139823","molregno":1411774,"PubChem_ID":44495386,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K24861700","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24885102","pert_iname":"BRD-K24885102","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc4ccc(NS(=O)(=O)C)cc4C1=O","inchi_key":"MYLZFEJTJGFFCG-MVYHEMRASA-N","NameAliasMer":"BRD-K24885102","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K24893212","pert_iname":"BRD-K24893212","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C)C[C@]33CCN(CC3)C(=O)CN3CCOCC3)n(C)c2c1","inchi_key":"OLHQRLGGPBINSV-NRFANRHFSA-N","NameAliasMer":"BRD-K24893212","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24894325","pert_iname":"BRD-K24894325","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3c(NS(=O)(=O)c4cccs4)cccc3C1=O","inchi_key":"IMPBBHMDJCWLCX-LLJLJFOGSA-N","is_touchstone":0,"pubchem_cid":"44493967","NameAliasMer":"BRD-K24894325","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24896023","pert_iname":"BRD-K24896023","canonical_smiles":"OC[C@H]1[C@@H]2[C@@H](CN(C(=O)Nc3ccccc3F)c3ccccc23)N1C(=O)Cc1cccnc1","inchi_key":"DCPQWCYFROYRQR-GPXNEJASSA-N","NameAliasMer":"BRD-K24896023","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K24927839","pert_iname":"BRD-K24927839","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccc2OCOc2c1","inchi_key":"UZJARJIYRQCXCT-QJMRKGMQSA-N","NameAliasMer":"BRD-K24927839","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24932095","pert_iname":"BRD-K24932095","canonical_smiles":"COC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1","inchi_key":"HDTRYUIMSWCRLO-ZOBORPQBSA-N","NameAliasMer":"BRD-K24932095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24946412","pert_iname":"BRD-K24946412","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc3OCOc3c2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)Nc6ccc(cc6)C(F)(F)F)cc45","inchi_key":"DCKQIPUZKHPVQM-DFQMGKBUSA-N","is_touchstone":0,"pubchem_cid":"54647362","NameAliasMer":"BRD-K24946412","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24956360","pert_iname":"BRD-K24956360","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)Cc1ccccn1","inchi_key":"XSUKZVLFZXUSSS-FULLSBAXSA-N","NameAliasMer":"BRD-K24956360","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24962261","pert_iname":"BRD-K24962261","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(C2)S(=O)(=O)Cc2ccccc2)N1CC1CCOCC1","inchi_key":"SHHCTENLFGNNGC-DNQXCXABSA-N","NameAliasMer":"BRD-K24962261","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24975719","pert_iname":"BRD-K24975719","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc3ncc(C#CC4(O)CCCC4)cc3C1=O","inchi_key":"FLFHXFOLABGIIH-YOSAUDMPSA-N","NameAliasMer":"BRD-K24975719","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24977302","pert_iname":"BRD-K24977302","canonical_smiles":"CN(C)c1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCCN4CCCCC4)O[C@@H]3CO)c2c1","inchi_key":"HWEAQBDEOFZYHR-VARILPKDSA-N","NameAliasMer":"BRD-K24977302","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K25165092","pert_iname":"BRD-K25165092","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)CC[C@H]1NC(=O)CCN1CCCCC1","inchi_key":"HBACCIGQRKGJSE-NXCFDTQHSA-N","NameAliasMer":"BRD-K25165092","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K25237268","pert_iname":"BRD-K25237268","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)c6cccnc6)cc45","inchi_key":"AAXDVORIQTTZBB-HXCADUBKSA-N","NameAliasMer":"BRD-K25237268","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25249292","pert_iname":"BRD-K25249292","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1ccccc1F","inchi_key":"QUELGMPZNWRZSJ-IEOSBIPESA-N","NameAliasMer":"BRD-K25249292","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25255972","pert_iname":"BRD-K25255972","canonical_smiles":"COc1ccc(NC(=O)N2CC[C@@]3(CC2)CN([C@H](CO)c2[nH]c4cc(OC)ccc4c32)C(=O)CN2CCOCC2)cc1","inchi_key":"HFGJOCYUVOTFPL-AREMUKBSSA-N","NameAliasMer":"BRD-K25255972","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25257305","pert_iname":"BRD-K25257305","canonical_smiles":"CN(C)CC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(CC3CC3)C[C@@H]12","inchi_key":"UFBMXAGIJLNIBJ-VXNXHJTFSA-N","is_touchstone":0,"pubchem_cid":"54669308","NameAliasMer":"BRD-K25257305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25277218","pert_iname":"BRD-K25277218","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)NCCOC)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"RVSYYJUWHXUHRD-WDYCEAGBSA-N","NameAliasMer":"BRD-K25277218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25290948","pert_iname":"BRD-K25290948","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"DIBJIDYNEHVBAV-NHRFSJLWSA-N","NameAliasMer":"BRD-K25290948","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25295874","pert_iname":"BRD-K25295874","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@H]2[C@H]([C@H](CO)N2Cc2ccc3OCOc3c2)c2ccccc12","inchi_key":"XSWGVYBCLSKRHG-AOJNWGRGSA-N","NameAliasMer":"BRD-K25295874","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25298364","pert_iname":"BRD-K25298364","canonical_smiles":"CCS(=O)(=O)N1CC[C@@]2(CC1)CN[C@@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"FUGMCAUAETXRSX-INIZCTEOSA-N","NameAliasMer":"BRD-K25298364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25298922","pert_iname":"BRD-K25298922","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)C[C@]31CCN(CC1)C(=O)CN(C)C","inchi_key":"JDLNVBUVHOBJMI-GOSISDBHSA-N","NameAliasMer":"BRD-K25298922","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25300451","pert_iname":"BRD-K25300451","canonical_smiles":"CCS(=O)(=O)N1[C@H](CO)[C@@H]([C@@H]1C#N)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"FWARPLPHHGVTHJ-IPMKNSEASA-N","NameAliasMer":"BRD-K25300451","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25304254","pert_iname":"BRD-K25304254","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"ZXOCSHLRVHMIRD-FHAGJXEFSA-N","is_touchstone":0,"pubchem_cid":"54630791","NameAliasMer":"BRD-K25304254","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K25595086","pert_iname":"BRD-K25595086","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3ccccc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"QVHCTLOUCAXGOY-FHAGJXEFSA-N","NameAliasMer":"BRD-K25595086","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25604127","pert_iname":"BRD-K25604127","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)CC3CCCCC3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"LVWPDIFFHCBIRV-FVCFNFBRSA-N","NameAliasMer":"BRD-K25604127","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K25624315","pert_iname":"BRD-K25624315","canonical_smiles":"CN(C)CC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C11CN(CC2CCOCC2)C1","inchi_key":"ABRFILBMIAKLPI-TZIWHRDSSA-N","NameAliasMer":"BRD-K25624315","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K25642832","pert_iname":"BRD-K25642832","canonical_smiles":"OC[C@@H]1[C@@H]([C@H]2CN(CCCCN12)S(=O)(=O)c1ccc(F)cc1)c1ccc(cc1)-c1cncnc1","inchi_key":"RKMNLHXHBJLNPW-UBFVSLLYSA-N","NameAliasMer":"BRD-K25642832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25644061","pert_iname":"BRD-K25644061","canonical_smiles":"COc1cccc(CNC(=O)C[C@H]2CC[C@H](NC(C)=O)[C@@H](CO)O2)c1","inchi_key":"QHWKOKDSIMAAGX-IXDOHACOSA-N","NameAliasMer":"BRD-K25644061","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K25682970","pert_iname":"BRD-K25682970","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2S(=O)(=O)c1ccccc1F","inchi_key":"AMPIZPGJPUBYKU-FVRPBGSPSA-N","is_touchstone":0,"pubchem_cid":"60185272","NameAliasMer":"BRD-K25682970","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25688236","pert_iname":"BRD-K25688236","canonical_smiles":"Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2C)[C@@H](CO)O1","inchi_key":"NMMAJMJUDCVZMW-VAMGGRTRSA-N","NameAliasMer":"BRD-K25688236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25699844","pert_iname":"BRD-K25699844","canonical_smiles":"C[C@@H](O)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(CC3CCOCC3)C[C@H]12","inchi_key":"BFTPGHPTOTYTCQ-SXPGVMETSA-N","is_touchstone":0,"pubchem_cid":"54669276","NameAliasMer":"BRD-K25699844","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25701726","pert_iname":"BRD-K25701726","canonical_smiles":"C[N+](C)(C)CC(=O)c1ccc(O)c(O)c1","inchi_key":"NTKVLGUCDUFBSN-UHFFFAOYSA-O","is_touchstone":0,"pubchem_cid":"412800","NameAliasMer":"BRD-K25701726","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25706980","pert_iname":"BRD-K25706980","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]([C@H]1C(=O)NCC1CC1)N2Cc1nccs1","inchi_key":"HSQWCVQVATZDQW-SQMBMXPBSA-N","NameAliasMer":"BRD-K25706980","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25708438","pert_iname":"BRD-K25708438","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3c(NS(=O)(=O)C)cccc3C1=O","inchi_key":"DFZXWWYSPBEGFY-VVBPWWLESA-N","NameAliasMer":"BRD-K25708438","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25719068","pert_iname":"BRD-K25719068","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"LCGKYSOTAAWDQI-QTLXSIBASA-N","is_touchstone":0,"pubchem_cid":"44490262","NameAliasMer":"BRD-K25719068","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25731886","pert_iname":"BRD-K25731886","canonical_smiles":"COC(=O)CCCCCCC(=O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO","inchi_key":"IRMBPBQCRYOVLD-CBRXJGBXSA-N","is_touchstone":0,"pubchem_cid":"23892255","NameAliasMer":"BRD-K25731886","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25734452","pert_iname":"BRD-K25734452","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@H]4[C@H](C[C@@H](CC(=O)N5CCCCC5)O[C@@H]4CO)c3c2","inchi_key":"RXCSFWYPJHKPEM-JFXHBBLLSA-N","NameAliasMer":"BRD-K25734452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25736729","pert_iname":"BRD-K25736729","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]2N(Cc2ccncc2)[C@@H]1C(=O)NCC(F)(F)F","inchi_key":"VFFISKNUVGRLDD-MPJJRAAHSA-N","NameAliasMer":"BRD-K25736729","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25743534","pert_iname":"BRD-K25743534","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)C(=O)Nc3cccc4ccccc34)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"KYHZFTDIMWCHFE-CJYOKPGZSA-N","NameAliasMer":"BRD-K25743534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25755601","pert_iname":"BRD-K25755601","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@H]([C@@H]1C(=O)NCc1cc(F)cc(F)c1)N2C(=O)c1cnccn1","inchi_key":"KPHBLEYIQPKXAE-NTSGDEEZSA-N","NameAliasMer":"BRD-K25755601","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25761622","pert_iname":"BRD-K25761622","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]([C@@H]1C(=O)N1CCCCC1)N2Cc1nccs1","inchi_key":"FBECFQSMPRXHSL-MMTHZHQFSA-N","NameAliasMer":"BRD-K25761622","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25765811","pert_iname":"BRD-K25765811","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]2COc2ccc(NC(=O)Nc3ccccc3F)cc2C1=O","inchi_key":"KLEFMXRWIUTPPC-RMXYQJDTSA-N","NameAliasMer":"BRD-K25765811","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25768791","pert_iname":"BRD-K25768791","canonical_smiles":"CN(C[C@H]1[C@H]([C@H](CO)N1C(=O)C1CCC1)c1ccccc1)C(=O)c1ccccn1","inchi_key":"JVSLUPVXAKPAAQ-PCCBWWKXSA-N","NameAliasMer":"BRD-K25768791","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25774147","pert_iname":"BRD-K25774147","canonical_smiles":"COc1ccc(C)cc1n2nnnc2SCc3nc(N)nc(n3)N(C)C","inchi_key":"FMDRCKLGDXLGKP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"17425317","chembl_id":"CHEMBL1396375","molregno":820259,"PubChem_ID":17425317,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K25774147","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25775504","pert_iname":"BRD-K25775504","canonical_smiles":"CS(=O)(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#Cc1ccc(F)cc1","inchi_key":"DUYFFANIOYJIMN-JAXLGGSGSA-N","is_touchstone":0,"pubchem_cid":"60190941","NameAliasMer":"BRD-K25775504","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25776214","pert_iname":"BRD-K25776214","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(C)C1)C(=O)c1ccncc1","inchi_key":"JJTUPTRIZWKCMY-GOSISDBHSA-N","NameAliasMer":"BRD-K25776214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25784575","pert_iname":"BRD-K25784575","canonical_smiles":"NC(=O)C1CCN(CC1)c1ncc(Br)cn1","inchi_key":"IQEKFMHTHZFUKM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46907712","chembl_id":"CHEMBL1822501","molregno":1172582,"PubChem_ID":46907712,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K25784575","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25789307","pert_iname":"BRD-K25789307","canonical_smiles":"CCNC(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)N[C@H](C)c4ccccc4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"YBRLGVDHYMUGPQ-PWFRSZSWSA-N","NameAliasMer":"BRD-K25789307","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25799352","pert_iname":"BRD-K25799352","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]2N1Cc1cccc(F)c1","inchi_key":"QSBCJQTYLRTAIU-RLBLXZPPSA-N","NameAliasMer":"BRD-K25799352","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25804113","pert_iname":"BRD-K25804113","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc2N(C)[C@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"YNQWKSZELRAZNO-RYRVMRHHSA-N","NameAliasMer":"BRD-K25804113","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25807578","pert_iname":"BRD-K25807578","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1cccc(F)c1","inchi_key":"VMZNVRZPRJWEKA-OYRHQHFDSA-N","NameAliasMer":"BRD-K25807578","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25822929","pert_iname":"BRD-K25822929","canonical_smiles":"COCC(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2Cc2ccccc2)c2ccccc12","inchi_key":"MGHMIPQLSFYHQM-SBHAEUEKSA-N","NameAliasMer":"BRD-K25822929","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25827371","pert_iname":"BRD-K25827371","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1ccccc1F","inchi_key":"GMNZGGJWOJJWDN-CEQLMSFQSA-N","NameAliasMer":"BRD-K25827371","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25828886","pert_iname":"BRD-K25828886","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(C1)C(=O)c1ccccc1)C(=O)CC1CC1","inchi_key":"ZGXNZUXYZONEJW-JOCHJYFZSA-N","is_touchstone":0,"pubchem_cid":"60190041","NameAliasMer":"BRD-K25828886","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25835021","pert_iname":"BRD-K25835021","canonical_smiles":"Fc1ccc2nc(SCC(=O)Nc3ccc4CCCc4c3)n(-c3ccccc3)c(=O)c2c1","inchi_key":"SCRWXNXQELSFHK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44537709","chembl_id":"CHEMBL1376916","molregno":800800,"PubChem_ID":44537709,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K25835021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25835363","pert_iname":"BRD-K25835363","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"NFIXFXCEHGPRBV-SYZUXVNWSA-N","NameAliasMer":"BRD-K25835363","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25866212","pert_iname":"BRD-K25866212","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)Cc1ccccc1","inchi_key":"QLTLHCXYXFRUOC-JCYRPKCISA-N","NameAliasMer":"BRD-K25866212","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25866499","pert_iname":"BRD-K25866499","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N([C@@H]1C#N)C(=O)c1cccc(F)c1","inchi_key":"DGEMMPDKDCWCNC-FSSWDIPSSA-N","NameAliasMer":"BRD-K25866499","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25866514","pert_iname":"BRD-K25866514","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"YIAMBQQGWRAZTQ-GIMWIYDJSA-N","NameAliasMer":"BRD-K25866514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25866746","pert_iname":"BRD-K25866746","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CCCCN12)S(=O)(=O)c1ccccc1)c1ccc(cc1)C#CC1CCCC1","inchi_key":"OYGJGQMEHJXORO-HZFUHODCSA-N","NameAliasMer":"BRD-K25866746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25870200","pert_iname":"BRD-K25870200","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"SJWFFWCCDVHJSO-GTEDWBNGSA-N","NameAliasMer":"BRD-K25870200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25876174","pert_iname":"BRD-K25876174","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCC2)Oc3ncc(cc3C1=O)c4ccc(C#N)cc4","inchi_key":"JTLHUKUBYFYIPQ-OUDXUNEISA-N","is_touchstone":0,"pubchem_cid":"54631091","NameAliasMer":"BRD-K25876174","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25878320","pert_iname":"BRD-K25878320","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"PBZGESVUNIXUSB-GGUMNFRJSA-N","NameAliasMer":"BRD-K25878320","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25884242","pert_iname":"BRD-K25884242","canonical_smiles":"CNc1nc(N)c(c(Nc2ccc(Cl)cc2)n1)[N+]([O-])=O","inchi_key":"BCKXEJXFSLDULK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5132371","NameAliasMer":"BRD-K25884242","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25895238","pert_iname":"BRD-K25895238","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"IERISQUFPFVSDP-IPVFLDMMSA-N","is_touchstone":0,"pubchem_cid":"54620418","NameAliasMer":"BRD-K25895238","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25899698","pert_iname":"BRD-K25899698","canonical_smiles":"CS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"ZSUKBHXIWPHONU-KCZVDYSFSA-N","NameAliasMer":"BRD-K25899698","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25902674","pert_iname":"BRD-K25902674","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CC(=O)N12)S(=O)(=O)Cc1ccccc1)c1ccc(cc1)C#Cc1ccccc1","inchi_key":"FRCJHAJPTLPMOO-NSVAZKTRSA-N","NameAliasMer":"BRD-K25902674","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25902954","pert_iname":"BRD-K25902954","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)CC3CCCCC3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"LVWPDIFFHCBIRV-PZTYDPALSA-N","NameAliasMer":"BRD-K25902954","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25923961","pert_iname":"BRD-K25923961","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"LYYREMJMDQKNES-JZGRTCEGSA-N","NameAliasMer":"BRD-K25923961","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25940840","pert_iname":"BRD-K25940840","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1","inchi_key":"JDHZCDHPHAWVKT-NXOAAHMSSA-N","NameAliasMer":"BRD-K25940840","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25955619","pert_iname":"BRD-K25955619","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)CC[C@H]1NC(=O)Cc1cccnc1","inchi_key":"JZSLTRUJUOZFGD-UBFVSLLYSA-N","NameAliasMer":"BRD-K25955619","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25963301","pert_iname":"BRD-K25963301","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]12","inchi_key":"KOAYSPOFMXWQDS-LPHRJVMESA-N","NameAliasMer":"BRD-K25963301","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25970159","pert_iname":"BRD-K25970159","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)CC5CC5)cc34","inchi_key":"LDGCPXKMKGRZSF-YDOBTQPPSA-N","NameAliasMer":"BRD-K25970159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25979535","pert_iname":"BRD-K25979535","canonical_smiles":"CCOc1ccc(cc1)N=c1/scc(-c2ccc(C)c(C)c2)n1CC","inchi_key":"ZXODCHCGQQFRMT-DQRAZIAOSA-N","is_touchstone":0,"pubchem_cid":"1037728","NameAliasMer":"BRD-K25979535","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25979847","pert_iname":"BRD-K25979847","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(Cc3nccs3)C2)N1CC1CCOCC1","inchi_key":"CLNVEMGQHOOMFT-TZIWHRDSSA-N","NameAliasMer":"BRD-K25979847","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25980346","pert_iname":"BRD-K25980346","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2CC1=O","inchi_key":"HZSXZCOBWRAVOF-SEPYTNNBSA-N","NameAliasMer":"BRD-K25980346","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25989007","pert_iname":"BRD-K25989007","canonical_smiles":"CC(C)NC(=O)N1[C@@H](CO)[C@@H]([C@H]1CN(C)C(=O)c1ccccc1)c1ccccc1","inchi_key":"ALCJIKHKHIBHCU-QHAWAJNXSA-N","NameAliasMer":"BRD-K25989007","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25989885","pert_iname":"BRD-K25989885","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)C1CCCCC1)-c1ccc(cc1)C#N","inchi_key":"RPJFVTCWZHMVQZ-TUSQITKMSA-N","NameAliasMer":"BRD-K25989885","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25990552","pert_iname":"BRD-K25990552","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"BPHDJJLUUFUQJF-GNMOFYLKSA-N","is_touchstone":0,"pubchem_cid":"44490005","NameAliasMer":"BRD-K25990552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25991217","pert_iname":"BRD-K25991217","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"OJLJDVMGKDSXAU-DSBYRVASSA-N","NameAliasMer":"BRD-K25991217","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25991572","pert_iname":"BRD-K25991572","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)c3ccncc3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"TYGOPRMPKRHVEQ-CAFXQFFASA-N","NameAliasMer":"BRD-K25991572","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25994126","pert_iname":"BRD-K25994126","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"MOMUNQNAFOIKEQ-FTJYFCJYSA-N","NameAliasMer":"BRD-K25994126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25997353","pert_iname":"BRD-K25997353","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"SBFFLWUBRLNFSF-IMIIHFCZSA-N","NameAliasMer":"BRD-K25997353","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K26006030","pert_iname":"BRD-K26006030","canonical_smiles":"COCC#Cc1cnc2O[C@H](CN(C)S(=O)(=O)C)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"ZLBUSWVWPMDVDO-IIDMSEBBSA-N","NameAliasMer":"BRD-K26006030","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26016896","pert_iname":"BRD-K26016896","canonical_smiles":"COc1ccc(C[C@H]2CCc3cnnn3COC[C@@H](NC2=O)c2ccccc2)cc1","inchi_key":"RPEPJDZJYGGDNL-DENIHFKCSA-N","NameAliasMer":"BRD-K26016896","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26038019","pert_iname":"BRD-K26038019","canonical_smiles":"CC(C)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)NC2Cc3ccccc3C2)O[C@@H]1CO","inchi_key":"PBTCYEHOLZFKGG-IPMKNSEASA-N","NameAliasMer":"BRD-K26038019","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26041656","pert_iname":"BRD-K26041656","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]2N(C1)C(=O)Nc1ccc(Cl)c(Cl)c1","inchi_key":"KPSAIAGNOOFEEI-FIYPYCPBSA-N","NameAliasMer":"BRD-K26041656","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26045715","pert_iname":"BRD-K26045715","canonical_smiles":"OC[C@H]1[C@H]([C@H](CNCC2CCC2)N1CC1CC1)c1ccccc1","inchi_key":"AUUWENATWORZMB-UFYCRDLUSA-N","NameAliasMer":"BRD-K26045715","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26048285","pert_iname":"BRD-K26048285","canonical_smiles":"Cc1cc(C)c2c3NC(=O)CN(C(=O)c3sc2n1)c4ccccc4C","inchi_key":"YNBVPCLRBJFCEA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2817045","chembl_id":"CHEMBL1455835","molregno":879719,"PubChem_ID":2817045,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K26048285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26048698","pert_iname":"BRD-K26048698","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)N3CCCCC3)OCc4cn(CCCC1=O)nn4","inchi_key":"HFDOIJULVRDPRU-DRLORSAXSA-N","NameAliasMer":"BRD-K26048698","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26051610","pert_iname":"BRD-K26051610","canonical_smiles":"FC(F)(F)c1ccc(NC(=O)N2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(cc2)-c2cccc(c2)C#N)cc1","inchi_key":"ZTPNIZXKMRRHNE-BKFWDETESA-N","NameAliasMer":"BRD-K26051610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26053980","pert_iname":"BRD-K26053980","canonical_smiles":"CCNC(=O)Nc1ccc2OC[C@H]3O[C@H](CC(=O)N[C@H](C)c4ccccc4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"YBRLGVDHYMUGPQ-HLPIXKIESA-N","NameAliasMer":"BRD-K26053980","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26066252","pert_iname":"BRD-K26066252","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(CC4CC4)C[C@]33CN(C3)C(=O)CC3CC3)n(C)c2c1","inchi_key":"BWIWIZKOACBQIG-NRFANRHFSA-N","NameAliasMer":"BRD-K26066252","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26069906","pert_iname":"BRD-K26069906","canonical_smiles":"OC[C@H]1[C@@H]2[C@@H](CN(C(=O)C3CCOCC3)c3ccccc23)N1C(=O)Cc1ccccc1","inchi_key":"QALVRHUHRKABFC-GPXNEJASSA-N","NameAliasMer":"BRD-K26069906","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26077185","pert_iname":"BRD-K26077185","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"ISBRQPNQXSURAN-QURKWHOCSA-N","NameAliasMer":"BRD-K26077185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26087938","pert_iname":"BRD-K26087938","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCc3cn(CCCC1=O)nn3","inchi_key":"AHKBAATWJXKTGZ-WFXMLNOXSA-N","NameAliasMer":"BRD-K26087938","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26095155","pert_iname":"BRD-K26095155","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)N5CCN(C)CC5)O[C@H]4CO)c3c2)cc1","inchi_key":"OQZDFPDHTDCUCP-IFPZXYOKSA-N","NameAliasMer":"BRD-K26095155","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26119753","pert_iname":"BRD-K26119753","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(Cc2cc(F)ccc2F)CC1)C(=O)Nc1ccc(F)cc1","inchi_key":"KPWSMMMLCLZZAJ-HHHXNRCGSA-N","is_touchstone":0,"pubchem_cid":"60184001","NameAliasMer":"BRD-K26119753","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26127000","pert_iname":"BRD-K26127000","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1O[C@@H](CO)[C@H](NS(=O)(=O)c2cccc(F)c2)C=C1","inchi_key":"BAJOMULNWMTCGT-NXHRZFHOSA-N","NameAliasMer":"BRD-K26127000","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26128727","pert_iname":"BRD-K26128727","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO","inchi_key":"XDPGLRIFEVLTPI-BSIFCXSSSA-N","NameAliasMer":"BRD-K26128727","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26130452","pert_iname":"BRD-K26130452","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N(CC2CC2)C11CN(C1)C(=O)c1ccc2OCOc2c1","inchi_key":"MKLNWWORQJMXBN-GEWHEYCDSA-N","NameAliasMer":"BRD-K26130452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26148755","pert_iname":"BRD-K26148755","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]([C@@H]1C(O)=O)N2C(=O)C1CC1","inchi_key":"YHZGHLFVBXATHQ-DZJNRPSUSA-N","NameAliasMer":"BRD-K26148755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26150272","pert_iname":"BRD-K26150272","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N(C(=O)c2cnccn2)C11CN(C1)C(C)=O","inchi_key":"RHDDCWUFKHLUPH-WGLWSTOQSA-N","NameAliasMer":"BRD-K26150272","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26160061","pert_iname":"BRD-K26160061","canonical_smiles":"Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(n1)[N+](=O)[O-]","inchi_key":"UCNNLUFXUJQOTI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4780551","chembl_id":"CHEMBL1349615","molregno":773499,"PubChem_ID":4780551,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K26160061","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26160077","pert_iname":"BRD-K26160077","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(Cl)c4)cc3C(=O)N2C)O1","inchi_key":"PZXWXIAUASIELU-QFUCXCTJSA-N","NameAliasMer":"BRD-K26160077","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26173688","pert_iname":"BRD-K26173688","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@H](NC(=O)Cc2ccccn2)C=C1)c1ccccc1","inchi_key":"GWEQQAXOIQTOQH-ZXNZYJFHSA-N","NameAliasMer":"BRD-K26173688","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26188625","pert_iname":"BRD-K26188625","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCC2)OCc3cn(CCCC1=O)nn3","inchi_key":"NHKODMKPZBXGEI-QKLQHJQFSA-N","NameAliasMer":"BRD-K26188625","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26193607","pert_iname":"BRD-K26193607","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]2N(CCC(F)(F)F)C1","inchi_key":"LOZCXWBJFMLABO-MANSERQUSA-N","NameAliasMer":"BRD-K26193607","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26199553","pert_iname":"BRD-K26199553","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N([C@@H]1C(=O)NCC1CC1)C(=O)NC1CCCC1","inchi_key":"KFSHNWDAJUKWQL-RLBLXZPPSA-N","NameAliasMer":"BRD-K26199553","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26205424","pert_iname":"BRD-K26205424","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@H]4[C@H](C[C@@H](CC(=O)NCc5ccc(Cl)cc5)O[C@H]4CO)c3c2","inchi_key":"XHFXJTPXFPIUNX-FMWRLIIDSA-N","NameAliasMer":"BRD-K26205424","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26211296","pert_iname":"BRD-K26211296","canonical_smiles":"COc1ccccc1-c1nnc(SCC#CCOC(=O)c2ccc(F)cc2)o1","inchi_key":"KRODTTQINRPALR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44460136","chembl_id":"CHEMBL1270811","molregno":710057,"PubChem_ID":44460136,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K26211296","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26212796","pert_iname":"BRD-K26212796","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccc(F)c2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"OPNBGVGHIKRRPP-YALMDMJRSA-N","NameAliasMer":"BRD-K26212796","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26214610","pert_iname":"BRD-K26214610","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)C1CCCCC1)c1ccc(cc1)-c1ccc(cc1)C#N","inchi_key":"CDFZCHJOWIFRLR-BFLUCZKCSA-N","is_touchstone":0,"pubchem_cid":"60192675","NameAliasMer":"BRD-K26214610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26214776","pert_iname":"BRD-K26214776","canonical_smiles":"CCCN(C)C[C@@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)c3ccccc3","inchi_key":"SVKJOHOIDWZOJW-SPEDKVCISA-N","NameAliasMer":"BRD-K26214776","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26233379","pert_iname":"BRD-K26233379","canonical_smiles":"Brc1ccc2oc(NC3=NC4=C(C(=O)CCC4)C4(CCCC4)N3)nc2c1","inchi_key":"XTWKSQYQIHRCBC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138094","NameAliasMer":"BRD-K26233379","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26245595","pert_iname":"BRD-K26245595","canonical_smiles":"COCC#Cc1cnc2O[C@H](CN(C)C(=O)Nc3cc(F)ccc3F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"SYMAGNSCDPNOSH-HKARXFIJSA-N","NameAliasMer":"BRD-K26245595","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26252750","pert_iname":"BRD-K26252750","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]([C@H]1C(O)=O)N2C(=O)Cc1ccccn1","inchi_key":"OUKGSGKLYXRNMA-SQMBMXPBSA-N","NameAliasMer":"BRD-K26252750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26257340","pert_iname":"BRD-K26257340","canonical_smiles":"Cc1c(cccc1[N+](=O)[O-])C(=O)NNC(=O)c2csc(n2)N3CCOCC3","inchi_key":"SFCSLMCAPBEOII-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25161537","chembl_id":"CHEMBL1699781","molregno":1080512,"PubChem_ID":25161537,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K26257340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26258603","pert_iname":"BRD-K26258603","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"JEEWDARUSPNTGW-GURVGDRESA-N","NameAliasMer":"BRD-K26258603","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26273696","pert_iname":"BRD-K26273696","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Oc2ccc(C)cc2)OCc3cn(CCCC1=O)nn3","inchi_key":"VOGIWUFDXLFNKS-IPJJNNNSSA-N","NameAliasMer":"BRD-K26273696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26277326","pert_iname":"BRD-K26277326","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1cccc(c1)-c1nc(cc2CN([C@@H](CCO)c12)[S@@](=O)C(C)(C)C)C(=O)NC1CCCC1","inchi_key":"BQTKZBMOPJVAHJ-SDSPLPIBSA-N","NameAliasMer":"BRD-K26277326","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26292987","pert_iname":"BRD-K26292987","canonical_smiles":"O=C(Cc1ccccc1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1ccc(cc1)C#N","inchi_key":"QYMIRNCPMKEYAE-OCYIUTNCSA-N","NameAliasMer":"BRD-K26292987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26298689","pert_iname":"BRD-K26298689","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)CC1CC1","inchi_key":"MFGGAADVNSTJDM-MPCDZSKCSA-N","NameAliasMer":"BRD-K26298689","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26301430","pert_iname":"BRD-K26301430","canonical_smiles":"CO[C@H](C(=O)N(C)C[C@@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@H]1C)[C@@H](C)CO)c4ccccc4","inchi_key":"DVGPQCDULGSEFB-HVZWOXGHSA-N","NameAliasMer":"BRD-K26301430","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26304855","pert_iname":"BRD-K26304855","canonical_smiles":"Cn1c2ccccc2c(OCCCC(=O)Nc2cc(ccn2)C(F)(F)F)cc1=O","inchi_key":"CYAUHOSEQIDURR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46907611","NameAliasMer":"BRD-K26304855","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26309991","pert_iname":"BRD-K26309991","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@@H]2Oc3ncc(C#Cc4ccncc4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)c1","inchi_key":"IVQXIBZAZBUJJC-BUEREQSYSA-N","NameAliasMer":"BRD-K26309991","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26319806","pert_iname":"BRD-K26319806","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C[C@@H]1C)S(=O)(=O)c1cn(C)cn1","inchi_key":"QWCMRWQEQWRTJY-MRUHUIDDSA-N","NameAliasMer":"BRD-K26319806","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26327304","pert_iname":"BRD-K26327304","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1O[C@@H](CO)[C@H](NC(=O)Cc2ccccn2)C=C1)c1ccccc1","inchi_key":"GWEQQAXOIQTOQH-RCOXNQKVSA-N","NameAliasMer":"BRD-K26327304","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26350615","pert_iname":"BRD-K26350615","canonical_smiles":"CC(C)NC(=O)Nc1ccc2OC[C@H]3O[C@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"CMDXATVLXHEPLP-BGWNEDDSSA-N","NameAliasMer":"BRD-K26350615","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26359746","pert_iname":"BRD-K26359746","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(CC3)C(=O)C3CCOCC3)C(C)=O)n(C)c2c1","inchi_key":"ZLGPKBFYEDHWBK-JOCHJYFZSA-N","is_touchstone":0,"pubchem_cid":"60189781","NameAliasMer":"BRD-K26359746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26362026","pert_iname":"BRD-K26362026","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C1=O","inchi_key":"WYNCONGFJQZCFS-OJLQRUNKSA-N","NameAliasMer":"BRD-K26362026","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26367064","pert_iname":"BRD-K26367064","canonical_smiles":"CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(c1)C(=O)N1CCN(CC1)c1ccccc1","inchi_key":"HEKAKRIKHWYOMJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2466259","chembl_id":"CHEMBL1724622","molregno":1105353,"PubChem_ID":2466259,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K26367064","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K26381032","pert_iname":"BRD-K26381032","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3CC1=O","inchi_key":"GUMGJXGNMICTIG-OXYPMYLPSA-N","is_touchstone":0,"pubchem_cid":"44497835","NameAliasMer":"BRD-K26381032","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K26441788","pert_iname":"BRD-K26441788","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(Cc2ccccc2F)CC1)S(=O)(=O)c1cn(C)cn1","inchi_key":"INKSFZDGSMIVLV-DEOSSOPVSA-N","NameAliasMer":"BRD-K26441788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26449125","pert_iname":"BRD-K26449125","canonical_smiles":"C[C@@H](O)C#Cc1cnc2O[C@H](CN(C)C(=O)Cc3ccncc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"XXZIILLLBOPLBY-FZONSQQESA-N","NameAliasMer":"BRD-K26449125","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K26461874","pert_iname":"BRD-K26461874","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccc(cc3)-c3ccccn3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"DHPIXDXHWYRYQT-BKZGZDJESA-N","NameAliasMer":"BRD-K26461874","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K26484692","pert_iname":"BRD-K26484692","canonical_smiles":"O[C@H]1CN[C@H]2CC[C@H](CC(=O)NCCN3CCCCC3)O[C@@H]2COC1","inchi_key":"WSFSIZCPNKDEIH-VVLHAWIVSA-N","is_touchstone":0,"pubchem_cid":"54657725","NameAliasMer":"BRD-K26484692","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26499328","pert_iname":"BRD-K26499328","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(Cc3cncnc3)CCCCN12)c1ccc(cc1)-c1ccccc1F","inchi_key":"XNSBVUHLLQGYEX-JIMJEQGWSA-N","NameAliasMer":"BRD-K26499328","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26507936","pert_iname":"BRD-K26507936","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1cnccn1","inchi_key":"ZXQGUZCJBQNBQR-KABRZNFWSA-N","NameAliasMer":"BRD-K26507936","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26508045","pert_iname":"BRD-K26508045","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)NCc5ccncc5)O[C@@H]4CO)c3c2)cc1","inchi_key":"ROVUQPAUMQSBIT-UFUIAINPSA-N","is_touchstone":0,"pubchem_cid":"54646779","NameAliasMer":"BRD-K26508045","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K26522558","pert_iname":"BRD-K26522558","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C)C[C@]33CCN(CC3)C(=O)c3ccc4OCOc4c3)n(C)c2c1","inchi_key":"IHWMEUKCKGKLIQ-OAQYLSRUSA-N","NameAliasMer":"BRD-K26522558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26526202","pert_iname":"BRD-K26526202","canonical_smiles":"CN(C[C@@H]1[C@@H]([C@H](CO)N1C(C)=O)c1ccccc1)S(=O)(=O)c1ccccc1","inchi_key":"LPUDRZQFDFCAPE-AABGKKOBSA-N","NameAliasMer":"BRD-K26526202","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26537262","pert_iname":"BRD-K26537262","canonical_smiles":"OC[C@@H]1[C@H]([C@@H](C#N)N1C(=O)c1ccc2OCOc2c1)c1ccccc1","inchi_key":"NUSFKYNBTAYYBW-RKVPGOIHSA-N","NameAliasMer":"BRD-K26537262","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26542939","pert_iname":"BRD-K26542939","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CCCCN12)C(=O)Nc1cc(F)ccc1F)c1ccc(cc1)C1=CCCCC1","inchi_key":"DACSJOGQFLXGFJ-OYUWMTPXSA-N","NameAliasMer":"BRD-K26542939","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26545050","pert_iname":"BRD-K26545050","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCc3ccccc3-c4c(C(=O)N(C[C@H]2C)[C@@H](C)CO)n(C)c5ccccc45)c(OC)c1","inchi_key":"NTGYADANNGAILP-IKBQMQIHSA-N","NameAliasMer":"BRD-K26545050","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26545157","pert_iname":"BRD-K26545157","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(Cc4ccncc4)CC3)C(=O)CN3CCOCC3)n(C)c2c1","inchi_key":"WQLAOOWGOFCETA-AREMUKBSSA-N","NameAliasMer":"BRD-K26545157","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K26555669","pert_iname":"BRD-K26555669","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)NC[C@H]1C","inchi_key":"FAXXRWNSKSYYIM-ZMPRRUGASA-N","NameAliasMer":"BRD-K26555669","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26576471","pert_iname":"BRD-K26576471","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)[C@H](C)c2ccccc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VTQGPDBOURHJNB-UTSVKBTJSA-N","NameAliasMer":"BRD-K26576471","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26581628","pert_iname":"BRD-K26581628","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCc3cn(CCCC1=O)nn3","inchi_key":"HYHIJLYQTCYSKX-BBTUJRGHSA-N","NameAliasMer":"BRD-K26581628","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26583430","pert_iname":"BRD-K26583430","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CCCC2)O1","inchi_key":"XUIBJKJBLJUMMA-VQHPVUNQSA-N","NameAliasMer":"BRD-K26583430","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26586614","pert_iname":"BRD-K26586614","canonical_smiles":"CCC(=O)N1CC[C@H]2[C@@H]1c1cc(ccc1N[C@@H]2CO)C#Cc1ccccc1","inchi_key":"IFUKARKVVLQZDE-JMUQELJHSA-N","NameAliasMer":"BRD-K26586614","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26594332","pert_iname":"BRD-K26594332","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCCc4ccccc4)O[C@H]3CO)c2c1","inchi_key":"TVZJESBMTOHXDE-RAKJYXHLSA-N","NameAliasMer":"BRD-K26594332","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26604645","pert_iname":"BRD-K26604645","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N[C@H]1C(=O)NCCN1CCCCC1","inchi_key":"FYGMFPVOHAHUKR-KRXUUXHPSA-N","NameAliasMer":"BRD-K26604645","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26606423","pert_iname":"BRD-K26606423","canonical_smiles":"N[C@H]1CC[C@H](CCn2cc(nn2)-c2ccccn2)O[C@@H]1CO","inchi_key":"UZCFPAZMYSFTCU-TYNCELHUSA-N","NameAliasMer":"BRD-K26606423","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26622714","pert_iname":"BRD-K26622714","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@@H](CO)O1)c5ccccc5","inchi_key":"ISBRQPNQXSURAN-YFTGCYBESA-N","NameAliasMer":"BRD-K26622714","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26626929","pert_iname":"BRD-K26626929","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VEXUQYCDGUTBQK-SBZVUBOMSA-N","is_touchstone":0,"pubchem_cid":"54637711","NameAliasMer":"BRD-K26626929","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26631510","pert_iname":"BRD-K26631510","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)NCc3ccncn3)CC[C@@H]2N(C1)S(=O)(=O)c1cccc(F)c1","inchi_key":"FPMJOPUHYZGMQU-YXYSEUPNSA-N","NameAliasMer":"BRD-K26631510","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26652457","pert_iname":"BRD-K26652457","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N(C[C@H]2C)[C@@H](C)CO)c1","inchi_key":"UFPGTWMRZCUHBI-UMTXDNHDSA-N","NameAliasMer":"BRD-K26652457","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26653603","pert_iname":"BRD-K26653603","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"BKRQCUCZQROLSQ-BSRJHKFKSA-N","NameAliasMer":"BRD-K26653603","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26654895","pert_iname":"BRD-K26654895","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)c1cccc(F)c1)-c1ccccc1F","inchi_key":"CLIVIFLLNNUVCZ-VEXUSMLFSA-N","NameAliasMer":"BRD-K26654895","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26663582","pert_iname":"BRD-K26663582","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@@H]1C","inchi_key":"RHXUULWZVSTJED-CEYNDMKZSA-N","NameAliasMer":"BRD-K26663582","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26666618","pert_iname":"BRD-K26666618","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@H]4[C@H](C[C@@H](CC(=O)NC5CCCCC5)O[C@@H]4CO)c3c2","inchi_key":"MPXYHEQTTLDTMZ-NOGZMFEUSA-N","NameAliasMer":"BRD-K26666618","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26667087","pert_iname":"BRD-K26667087","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2Cc1ccncc1)-c1cccc(F)c1","inchi_key":"ZBWANAPTTFSGLR-AGILITTLSA-N","NameAliasMer":"BRD-K26667087","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26682747","pert_iname":"BRD-K26682747","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"BKRQCUCZQROLSQ-IXFSTUDKSA-N","NameAliasMer":"BRD-K26682747","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26684619","pert_iname":"BRD-K26684619","canonical_smiles":"OC(=O)c1cccnc1Nc2ccc(Cl)cc2","inchi_key":"YEXIXVLEDGNAKM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1432578","chembl_id":"CHEMBL1237007","molregno":699357,"PubChem_ID":1432578,"DrugBank_ID":"DB08784","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K26684619","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26694002","pert_iname":"BRD-K26694002","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)Nc3ccc(F)cc3)c3ccccc23)N1C(=O)c1cccnc1","inchi_key":"MQVNAEKMMMLYGK-BHDDXSALSA-N","NameAliasMer":"BRD-K26694002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26715911","pert_iname":"BRD-K26715911","canonical_smiles":"COc1ccc(cc1)-c1ccc2[C@H]3[C@@H](Cn2c1=O)[C@H](CO)[C@H](N3CC1CCCC1)C(=O)N(C)C","inchi_key":"BQGNOLIJCHASHD-HFOXQMJASA-N","NameAliasMer":"BRD-K26715911","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26727724","pert_iname":"BRD-K26727724","canonical_smiles":"CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2CC1CCOCC1)c1ccccc1","inchi_key":"QMUJEDHAYZDYPI-WOJBJXKFSA-N","NameAliasMer":"BRD-K26727724","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26733240","pert_iname":"BRD-K26733240","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)OCc3cnnn3CCCC1=O","inchi_key":"KYGBGAWZQIYPEA-WWMYMODYSA-N","NameAliasMer":"BRD-K26733240","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26755359","pert_iname":"BRD-K26755359","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(Cc3cncnc3)CCCCN12)c1ccc(cc1)-c1ccccc1F","inchi_key":"XNSBVUHLLQGYEX-ZNZIZOMTSA-N","NameAliasMer":"BRD-K26755359","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26759399","pert_iname":"BRD-K26759399","canonical_smiles":"CCCC#Cc1ccc2c(O[C@H](CN(C)C(=O)Nc3ccccc3F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"ZRJLNIRQYSTGIF-OHUGHZGNSA-N","NameAliasMer":"BRD-K26759399","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26766547","pert_iname":"BRD-K26766547","canonical_smiles":"CC(C)NC(=O)N1C[C@H]2[C@H]([C@H](CO)N2Cc2ccccn2)c2ccccc12","inchi_key":"VLZSOFFJGXHIAQ-SLFFLAALSA-N","NameAliasMer":"BRD-K26766547","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26767475","pert_iname":"BRD-K26767475","canonical_smiles":"CN(Cc1ccco1)c2ncnc3ccc(cc23)c4ccc5n(C)ccc5c4","inchi_key":"RCXFLVFXWDZVMN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142043","chembl_id":"CHEMBL1408593","molregno":832477,"PubChem_ID":44142043,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K26767475","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26772093","pert_iname":"BRD-K26772093","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(CC1CC1)C[C@]31CN(Cc2cc(F)ccc2F)C1","inchi_key":"JDIQGVGSGGZIBV-HSZRJFAPSA-N","NameAliasMer":"BRD-K26772093","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26778237","pert_iname":"BRD-K26778237","canonical_smiles":"COc1ccccc1C#Cc2ccc3c(O[C@@H](CN(C)Cc4ccccc4)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c2","inchi_key":"HMUARYDFQRHBAD-BBANNHEPSA-N","is_touchstone":0,"pubchem_cid":"54625812","NameAliasMer":"BRD-K26778237","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26779385","pert_iname":"BRD-K26779385","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"SNXQORXMPHKSCQ-DGUDUIIESA-N","NameAliasMer":"BRD-K26779385","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26785978","pert_iname":"BRD-K26785978","canonical_smiles":"COC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@H](CO)O1","inchi_key":"CYYYAXPAVULRAL-PFSLXQJOSA-N","NameAliasMer":"BRD-K26785978","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K26815099","pert_iname":"BRD-K26815099","canonical_smiles":"CCOc1ccc(CCNC(=O)C2CCCCC2)cc1OCC","inchi_key":"XANOCOHCWKOETR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138108","NameAliasMer":"BRD-K26815099","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K26822808","pert_iname":"BRD-K26822808","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","inchi_key":"QYHFPUZBYVVXLB-HNFJUSDZSA-N","is_touchstone":0,"pubchem_cid":"44490354","NameAliasMer":"BRD-K26822808","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K26840329","pert_iname":"BRD-K26840329","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1ccccc1","inchi_key":"YLLZUOSUTCBCJJ-NSGGIEJNSA-N","NameAliasMer":"BRD-K26840329","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26857129","pert_iname":"BRD-K26857129","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CC1CC1","inchi_key":"ZWMNFEZEGHFZOH-UNVFRBQDSA-N","NameAliasMer":"BRD-K26857129","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26862028","pert_iname":"BRD-K26862028","canonical_smiles":"COc1cccc(c1)-c1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)[C@@H](CO)O2)nn1","inchi_key":"LQIYJTVMCFCXBS-KIFXHHALSA-N","NameAliasMer":"BRD-K26862028","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26862321","pert_iname":"BRD-K26862321","canonical_smiles":"O[C@@H]1CN[C@H]2CC[C@@H](CC(=O)Nc3nccs3)O[C@@H]2COC1","inchi_key":"LPUMVFGYOYFXDR-NOOOWODRSA-N","NameAliasMer":"BRD-K26862321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26873914","pert_iname":"BRD-K26873914","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"LYYREMJMDQKNES-YCEFEEMOSA-N","NameAliasMer":"BRD-K26873914","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26886657","pert_iname":"BRD-K26886657","canonical_smiles":"CCC(=O)NC[C@H]1[C@@H]([C@H](CO)N1Cc1ccccn1)c1ccc(C=CC)cc1","inchi_key":"JQIVQIXEWIJDCO-RUZDXGLTSA-N","NameAliasMer":"BRD-K26886657","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26893932","pert_iname":"BRD-K26893932","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C)C[C@]33CN(CC4CC4)C3)n(C)c2c1","inchi_key":"PFNDYBSFPBFGAZ-SFHVURJKSA-N","NameAliasMer":"BRD-K26893932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26899819","pert_iname":"BRD-K26899819","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]2N(Cc2cc(F)ccc2F)C1","inchi_key":"OFDCMTXAJHTHOC-YUEVXQQWSA-N","is_touchstone":0,"pubchem_cid":"54658212","NameAliasMer":"BRD-K26899819","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26903971","pert_iname":"BRD-K26903971","canonical_smiles":"OC[C@H]1[C@@H]([C@@H](C#N)N1S(=O)(=O)c1ccccc1)c1ccc(cc1)C1=CCCCC1","inchi_key":"POAXSVANNSAIAV-XPWALMASSA-N","NameAliasMer":"BRD-K26903971","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26906367","pert_iname":"BRD-K26906367","canonical_smiles":"Fc1cccc(F)c1S(=O)(=O)NCCNS(=O)(=O)c2ccc3OCCOc3c2","inchi_key":"GHLXURDUKGBINJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25243784","chembl_id":"CHEMBL1091458","molregno":620069,"PubChem_ID":25243784,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K26906367","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26909795","pert_iname":"BRD-K26909795","canonical_smiles":"CCCNC(=O)N1[C@@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)C1=CCCCC1","inchi_key":"BSUDBHASFVKNIG-UFYCRDLUSA-N","is_touchstone":0,"pubchem_cid":"54650183","NameAliasMer":"BRD-K26909795","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26910201","pert_iname":"BRD-K26910201","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](OC)[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"KBGVHZBKJITMSF-CIGBUEHFSA-N","NameAliasMer":"BRD-K26910201","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26924060","pert_iname":"BRD-K26924060","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO","inchi_key":"XCDRDXJNPKYISK-JJXUHFIVSA-N","NameAliasMer":"BRD-K26924060","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26929400","pert_iname":"BRD-K26929400","canonical_smiles":"CCCNC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)CCC)ccc2OC[C@H]1C)OC","inchi_key":"RUFIKNIWNRYTLQ-NJNPRVFISA-N","NameAliasMer":"BRD-K26929400","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26945408","pert_iname":"BRD-K26945408","canonical_smiles":"Cc1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C[C@H]12)S(=O)(=O)c1ccccc1F","inchi_key":"AYZWBNSPUGXEJF-STROYTFGSA-N","NameAliasMer":"BRD-K26945408","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26952068","pert_iname":"BRD-K26952068","canonical_smiles":"CCNC[C@@H]1[C@@H]([C@H](CO)N1C(=O)Cc1ccccn1)c1ccccc1","inchi_key":"QZAZRWPPKARUII-HBFSDRIKSA-N","NameAliasMer":"BRD-K26952068","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26957826","pert_iname":"BRD-K26957826","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc3cc(ccc3S1(=O)=O)c4ccc(C)cc4","inchi_key":"GCPZFZZKEDFKSA-DFIYOIEZSA-N","NameAliasMer":"BRD-K26957826","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26962314","pert_iname":"BRD-K26962314","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1","inchi_key":"CDAYNQARGBNMSE-XKGZKEIXSA-N","NameAliasMer":"BRD-K26962314","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26968526","pert_iname":"BRD-K26968526","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@H]2COc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","inchi_key":"JZQJXXSKGFWMTL-VSUKXTEZSA-N","NameAliasMer":"BRD-K26968526","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26968982","pert_iname":"BRD-K26968982","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O","inchi_key":"ZUCJYVPDHBVELS-GMNHBYEWSA-N","is_touchstone":0,"pubchem_cid":"44616886","NameAliasMer":"BRD-K26968982","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27005217","pert_iname":"BRD-K27005217","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N([C@H]1C#N)C(=O)c1cccnc1","inchi_key":"SONVGTXFTWWDQR-OOHZSNRESA-N","NameAliasMer":"BRD-K27005217","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27006579","pert_iname":"BRD-K27006579","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1","inchi_key":"HKYXYLDUIXPRSO-KIFXHHALSA-N","NameAliasMer":"BRD-K27006579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27009196","pert_iname":"BRD-K27009196","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc4cc(C#CCN(C)C)ccc4S1(=O)=O","inchi_key":"OJORFHMACFRWQB-FYQCMVGJSA-N","is_touchstone":0,"pubchem_cid":"54625159","NameAliasMer":"BRD-K27009196","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27014041","pert_iname":"BRD-K27014041","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C1=O","inchi_key":"PVYYJUYRHZFQFU-CEFNRUSXSA-N","NameAliasMer":"BRD-K27014041","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27049144","pert_iname":"BRD-K27049144","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)N[C@H]4CCN(Cc5ccccc5)C4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"IJWLFSVDDGQQHF-QNWDWTFCSA-N","NameAliasMer":"BRD-K27049144","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27064849","pert_iname":"BRD-K27064849","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3CC1=O","inchi_key":"HMCLAGFKTYIJCB-YHJOQWEYSA-N","is_touchstone":0,"pubchem_cid":"44501750","chembl_id":"CHEMBL2131388","molregno":1403339,"PubChem_ID":44501750,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K27064849","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27066819","pert_iname":"BRD-K27066819","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@H]3[C@H](Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34)[C@@H](CO)O2","inchi_key":"CRNISVWSFUFTQR-GUSOMZPTSA-N","NameAliasMer":"BRD-K27066819","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27084624","pert_iname":"BRD-K27084624","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1CCCCN2[C@@H](CO)[C@H]([C@H]2C1)c1ccc(cc1)C#CCC(C)C","inchi_key":"WJFNNSWULALGOK-PKTNWEFCSA-N","NameAliasMer":"BRD-K27084624","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27096101","pert_iname":"BRD-K27096101","canonical_smiles":"CCCNC(=O)N1[C@H](CO)[C@@H]([C@H]1CNC(C)C)c1ccc(cc1)C1=CCCCC1","inchi_key":"WXXNLXSQNLZKLN-DNVJHFABSA-N","is_touchstone":0,"pubchem_cid":"60182621","chembl_id":"CHEMBL3561195","molregno":1942946,"PubChem_ID":60182621,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K27096101","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27113545","pert_iname":"BRD-K27113545","canonical_smiles":"CCCN1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(cc4)C(=O)N(C)C)c3=O)[C@H]12)C(=O)NCCOC","inchi_key":"MMSAETDDPZXZRS-ZQRMPTRQSA-N","NameAliasMer":"BRD-K27113545","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27117623","pert_iname":"BRD-K27117623","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCc4cnnn4CCCC1=O","inchi_key":"PARFVHOUOBIHJG-HYFFOGBASA-N","NameAliasMer":"BRD-K27117623","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27133763","pert_iname":"BRD-K27133763","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(Cc2cc(on2)-c2ccccc2)CC1)C(C)=O","inchi_key":"AIQMCLHSJXWCQX-VWLOTQADSA-N","NameAliasMer":"BRD-K27133763","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27141795","pert_iname":"BRD-K27141795","canonical_smiles":"CN1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)Nc2cccc(F)c2)c2ccccc12","inchi_key":"UMCOQTBLKYTTJM-KURKYZTESA-N","NameAliasMer":"BRD-K27141795","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27151060","pert_iname":"BRD-K27151060","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc3c(NC(=O)Nc4ccc(F)cc4)cccc3C1=O","inchi_key":"OZYYCECXSZQYIA-DGUDUIIESA-N","is_touchstone":0,"pubchem_cid":"44494839","NameAliasMer":"BRD-K27151060","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27161555","pert_iname":"BRD-K27161555","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1","inchi_key":"QYSMODXJNCJWNA-ADWPFFDDSA-N","NameAliasMer":"BRD-K27161555","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27161788","pert_iname":"BRD-K27161788","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C","inchi_key":"UHUINQXCHIPGNT-DGGJZMOXSA-N","NameAliasMer":"BRD-K27161788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27161987","pert_iname":"BRD-K27161987","canonical_smiles":"COc1cccc(CNC(=O)C[C@@H]2CC[C@H](NC(C)=O)[C@@H](CO)O2)c1","inchi_key":"QHWKOKDSIMAAGX-YESZJQIVSA-N","NameAliasMer":"BRD-K27161987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27169919","pert_iname":"BRD-K27169919","canonical_smiles":"CCOC(=O)CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)c2ccc(F)cc2","inchi_key":"YSZZSESTGDKXTF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2980973","chembl_id":"CHEMBL1417970","molregno":841854,"PubChem_ID":2980973,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K27169919","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27170250","pert_iname":"BRD-K27170250","canonical_smiles":"Cc1cccnc1NC(=S)NC(=O)c2cncc(Br)c2","inchi_key":"ZRPIMPQECBWNSW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1302558","chembl_id":"CHEMBL1494034","molregno":917918,"PubChem_ID":1302558,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K27170250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27173348","pert_iname":"BRD-K27173348","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@@H](C)CCCCO[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2","inchi_key":"IVNRRFOIDKKMKL-VCTIXIOLSA-N","NameAliasMer":"BRD-K27173348","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27175304","pert_iname":"BRD-K27175304","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"JZXYXAGICCVVHG-GVUKDKGQSA-N","NameAliasMer":"BRD-K27175304","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27181648","pert_iname":"BRD-K27181648","canonical_smiles":"CS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"ZSUKBHXIWPHONU-SJBKTWHCSA-N","NameAliasMer":"BRD-K27181648","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27188211","pert_iname":"BRD-K27188211","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2S(=O)(=O)c1ccc(F)cc1)-c1cccc(c1)C#N","inchi_key":"WTDKFZXRKKYFSG-GPUOULLFSA-N","NameAliasMer":"BRD-K27188211","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27198330","pert_iname":"BRD-K27198330","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"HTMJKWITGYZJOG-DBYOASNMSA-N","NameAliasMer":"BRD-K27198330","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27198844","pert_iname":"BRD-K27198844","canonical_smiles":"COCc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3ccc(cc3)C(F)(F)F)[C@@H](CO)O2)nn1","inchi_key":"ZOURSNKVQGBTHH-FGTMMUONSA-N","NameAliasMer":"BRD-K27198844","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27209353","pert_iname":"BRD-K27209353","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(Cc3cncnc3)CCCCN12)c1ccc(cc1)C#CC1(O)CCCC1","inchi_key":"XBLMBZLFERXHHT-JIMJEQGWSA-N","NameAliasMer":"BRD-K27209353","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27224038","pert_iname":"BRD-K27224038","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc3ncc(C#CC4(O)CCCC4)cc3C1=O","inchi_key":"FLFHXFOLABGIIH-MZLICYQSSA-N","NameAliasMer":"BRD-K27224038","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27237215","pert_iname":"BRD-K27237215","canonical_smiles":"CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1N2C(=O)CC","inchi_key":"FTXRYBFBPIDHAK-XIGKFDRGSA-N","NameAliasMer":"BRD-K27237215","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27237442","pert_iname":"BRD-K27237442","canonical_smiles":"CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1cccc2ccoc12","inchi_key":"RUSANBIFMAXXSJ-MRXNPFEDSA-N","is_touchstone":0,"pubchem_cid":"130424","chembl_id":"CHEMBL71600","molregno":110773,"PubChem_ID":130424,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K27237442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27240704","pert_iname":"BRD-K27240704","canonical_smiles":"OC[C@H]1[C@@H](c2ccccc2)C2(CN(Cc3nccs3)C2)N1CCC(F)(F)F","inchi_key":"YPMHUUPJSIUGKO-DOTOQJQBSA-N","NameAliasMer":"BRD-K27240704","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27242547","pert_iname":"BRD-K27242547","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CCCCN12)C(=O)c1cccc(F)c1)c1ccc(cc1)C#CC1(O)CCCC1","inchi_key":"OEVUOILLXMHDGY-QKDODKLFSA-N","NameAliasMer":"BRD-K27242547","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27263987","pert_iname":"BRD-K27263987","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC(F)(F)F)C[C@@H]2[C@H]1Oc3ccc(NC(=O)C4CCOCC4)cc23","inchi_key":"QSBPACLFOOFXHF-LBLLVPRASA-N","NameAliasMer":"BRD-K27263987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27272622","pert_iname":"BRD-K27272622","canonical_smiles":"CN1[C@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)-c1cccc(c1)C#N)C(=O)CC1CC1","inchi_key":"FSPATWAOIFILJZ-QFZRFWILSA-N","NameAliasMer":"BRD-K27272622","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27290412","pert_iname":"BRD-K27290412","canonical_smiles":"Fc1ccc(cc1)C(=O)OCc1ccc(CSc2nnc(o2)-c2cccc3ccccc23)cc1","inchi_key":"LSBQZXGOQACJTN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"49787911","chembl_id":"CHEMBL1271221","molregno":710471,"PubChem_ID":49787911,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K27290412","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27292311","pert_iname":"BRD-K27292311","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)NC[C@@H]1C)NS(=O)(=O)c1cccc(Cl)c1","inchi_key":"PSXVKIUCJIMJLV-WJONJSRFSA-N","NameAliasMer":"BRD-K27292311","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27293696","pert_iname":"BRD-K27293696","canonical_smiles":"CS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(Br)cc1","inchi_key":"CWJBQADCDQSGJH-SCRDCRAPSA-N","NameAliasMer":"BRD-K27293696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27296582","pert_iname":"BRD-K27296582","canonical_smiles":"CS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#Cc1ccc(F)cc1","inchi_key":"DUYFFANIOYJIMN-SJBKTWHCSA-N","NameAliasMer":"BRD-K27296582","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27299383","pert_iname":"BRD-K27299383","canonical_smiles":"CC(C)NC(=O)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](CO)O1","inchi_key":"URVFCIGKBRHLNA-YMPZKCBVSA-N","NameAliasMer":"BRD-K27299383","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27304876","pert_iname":"BRD-K27304876","canonical_smiles":"Fc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"JJYSTWNHAMIOJE-JKHIJQBDSA-N","NameAliasMer":"BRD-K27304876","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27305388","pert_iname":"BRD-K27305388","canonical_smiles":"C[N+]1(C)CCN(CC1)c2ccccc2","inchi_key":"MKGIQRNAGSSHRV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5911","chembl_id":"CHEMBL47814","molregno":72766,"PubChem_ID":5911,"pref_name":"DIMETHYLPHENYLPIPERAZINIUM IODIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K27305388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27332342","pert_iname":"BRD-K27332342","canonical_smiles":"Oc1c(C=NNC(=O)c2cc(n[nH]2)-c2cccc(c2)[N+]([O-])=O)ccc2ccccc12","inchi_key":"FDSIEWVTKRGAIV-WSDLNYQXSA-N","is_touchstone":0,"pubchem_cid":"73438902","NameAliasMer":"BRD-K27332342","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27343142","pert_iname":"BRD-K27343142","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CCCC2)O1","inchi_key":"QGGFARYSPQJNIH-MXEMCNAFSA-N","NameAliasMer":"BRD-K27343142","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27363274","pert_iname":"BRD-K27363274","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"BXWHKXPVJGEBOL-RXYILKCJSA-N","NameAliasMer":"BRD-K27363274","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27366480","pert_iname":"BRD-K27366480","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CC3CCOCC3)CCCCN12)c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"CUZIWLSYIOFIPC-SSBOKUKZSA-N","NameAliasMer":"BRD-K27366480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27367875","pert_iname":"BRD-K27367875","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4c(cccc4C1=O)N(C)C","inchi_key":"QJCPDZQSNHMPQE-AFKLWXAFSA-N","NameAliasMer":"BRD-K27367875","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27371551","pert_iname":"BRD-K27371551","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Oc2ccccc2)OCc3cn(CCCC1=O)nn3","inchi_key":"NWYXEXAEFWIOJN-WFXMLNOXSA-N","NameAliasMer":"BRD-K27371551","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27376241","pert_iname":"BRD-K27376241","canonical_smiles":"CC(C)NC(=O)N1CC2(C1)[C@@H]([C@H](CO)N2CCC(F)(F)F)c1ccccc1","inchi_key":"YZAOSHCLUDBABW-JKSUJKDBSA-N","NameAliasMer":"BRD-K27376241","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27395235","pert_iname":"BRD-K27395235","canonical_smiles":"COc1cccc(NC(=O)N2C[C@@H]3[C@H]([C@H](CO)N3C(=O)C2)c2ccc(cc2)C#CCC2CCCC2)c1","inchi_key":"GTCWMVFGOIOCEG-FULLSBAXSA-N","NameAliasMer":"BRD-K27395235","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27398156","pert_iname":"BRD-K27398156","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1Cl)C[C@]31CN(C1)C(=O)C1CC1","inchi_key":"CZCWAHPUBYSOTP-QFIPXVFZSA-N","NameAliasMer":"BRD-K27398156","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27401646","pert_iname":"BRD-K27401646","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)Cc1ccccn1","inchi_key":"DFATUARXDJAGGJ-CLCZQPDDSA-N","NameAliasMer":"BRD-K27401646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27411066","pert_iname":"BRD-K27411066","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccccc2F)C[C@@H]1C","inchi_key":"BEBQDKOSRNKXPA-YYULODDRSA-N","NameAliasMer":"BRD-K27411066","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27411973","pert_iname":"BRD-K27411973","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)C(=O)Nc3ccccc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"GBDHSNMZLIRBLK-GBRARVNLSA-N","is_touchstone":0,"pubchem_cid":"44487588","NameAliasMer":"BRD-K27411973","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27417269","pert_iname":"BRD-K27417269","canonical_smiles":"COc1ccc(C[C@@H]2CCn3cc(COC[C@H](NC2=O)C(C)C)nn3)cc1","inchi_key":"BUJNRAADAGIHRJ-LPHOPBHVSA-N","NameAliasMer":"BRD-K27417269","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27424042","pert_iname":"BRD-K27424042","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@H](C)NC[C@@H]1C","inchi_key":"HNVRJEXAKGMODG-QYWGDWMGSA-N","NameAliasMer":"BRD-K27424042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27425684","pert_iname":"BRD-K27425684","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C[C@@H]12)C(=O)c1cccnc1","inchi_key":"KAWIPUFCWVTOPB-ZWEKWIFMSA-N","NameAliasMer":"BRD-K27425684","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27428408","pert_iname":"BRD-K27428408","canonical_smiles":"C[C@H](O)C#Cc1cnc2O[C@H](CN(C)C(=O)Cc3ccncc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"XXZIILLLBOPLBY-CROMWVBPSA-N","NameAliasMer":"BRD-K27428408","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27429081","pert_iname":"BRD-K27429081","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"LFSFSXVVLAKPPY-GMKFGHRTSA-N","NameAliasMer":"BRD-K27429081","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27431449","pert_iname":"BRD-K27431449","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc3cc(ccc3S1(=O)=O)c4ccc(C)cc4","inchi_key":"IIFWPLPYOKXIHM-IZVMNLJQSA-N","is_touchstone":0,"pubchem_cid":"54631223","NameAliasMer":"BRD-K27431449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27433204","pert_iname":"BRD-K27433204","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@@H]2N(Cc2cncnc2)[C@@H]1C(=O)NC1CCC1","inchi_key":"FXEKXDJWVVQJEU-MXZZZELRSA-N","NameAliasMer":"BRD-K27433204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27440500","pert_iname":"BRD-K27440500","canonical_smiles":"Cc1csc(CNc2ncnc3ccc(cc23)c4cccc(Cl)c4)c1","inchi_key":"MRGPYRGJWBZMDE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142064","chembl_id":"CHEMBL1516785","molregno":940669,"PubChem_ID":44142064,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K27440500","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27442643","pert_iname":"BRD-K27442643","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2ccc3OCOc3c2)CC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1","inchi_key":"WVRHSCPXBJSNMQ-BLIXFSHQSA-N","NameAliasMer":"BRD-K27442643","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27449529","pert_iname":"BRD-K27449529","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"AMJJCKBOWHOXQT-IXFSTUDKSA-N","NameAliasMer":"BRD-K27449529","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27451531","pert_iname":"BRD-K27451531","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"MNKHAAOLWRLKCW-FVJLSDCUSA-N","NameAliasMer":"BRD-K27451531","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27452198","pert_iname":"BRD-K27452198","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)N[C@H](C)c2ccccc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VBARFQGDBKSOKL-YTNVWYNJSA-N","is_touchstone":0,"pubchem_cid":"54637810","NameAliasMer":"BRD-K27452198","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27459043","pert_iname":"BRD-K27459043","canonical_smiles":"COc1cccc(NC(=O)N2C[C@@H]3[C@@H]([C@H](CO)N3C(=O)C2)c2ccc(cc2)C#CCC2CCCC2)c1","inchi_key":"GTCWMVFGOIOCEG-PBWSGDRGSA-N","NameAliasMer":"BRD-K27459043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27467349","pert_iname":"BRD-K27467349","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2OC[C@H](C)NC[C@H]1C","inchi_key":"NZYQBFQVYSNMPI-GGJMMHKRSA-N","NameAliasMer":"BRD-K27467349","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27472340","pert_iname":"BRD-K27472340","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C1=O","inchi_key":"NWLXXCWQRNKJOL-DNQCCSATSA-N","is_touchstone":0,"pubchem_cid":"44504293","NameAliasMer":"BRD-K27472340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27475558","pert_iname":"BRD-K27475558","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"LMYACBAJSFEPOG-QTLXSIBASA-N","NameAliasMer":"BRD-K27475558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27477764","pert_iname":"BRD-K27477764","canonical_smiles":"OC[C@H]1[C@@H]2[C@@H](CN(C(=O)Nc3cccc(Cl)c3)c3ccccc23)N1C(=O)c1ccncc1","inchi_key":"CCCMDIPFDONFPS-FSSWDIPSSA-N","NameAliasMer":"BRD-K27477764","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27481961","pert_iname":"BRD-K27481961","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)CC1CC1","inchi_key":"UXHPJSJBAOCQQE-MVERNJQCSA-N","NameAliasMer":"BRD-K27481961","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27483344","pert_iname":"BRD-K27483344","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCn2cc(nn2)C2(O)CCCC2)O[C@H]1CO","inchi_key":"OLUPXTRBOWIZHH-POAQFYNOSA-N","NameAliasMer":"BRD-K27483344","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27484191","pert_iname":"BRD-K27484191","canonical_smiles":"Brc1ccc(CSc2nnc(c3ccccn3)n2Cc4ccco4)cc1","inchi_key":"LUJCSBDPIKBOMN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"663290","chembl_id":"CHEMBL1311570","molregno":735454,"PubChem_ID":663290,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K27484191","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27493325","pert_iname":"BRD-K27493325","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)C1CCOCC1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"POYXIPLFSJWUBD-TYZGCXJRSA-N","NameAliasMer":"BRD-K27493325","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27503016","pert_iname":"BRD-K27503016","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"HVNBSBCCDAKDPU-BPYKYCOYSA-N","NameAliasMer":"BRD-K27503016","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27520107","pert_iname":"BRD-K27520107","canonical_smiles":"CCOC(=O)N1CCC(CC1)NCCNC(=O)c2cccc(F)c2","inchi_key":"VZWNZOWARCSQMF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"56643185","chembl_id":"CHEMBL3211366","molregno":1700657,"PubChem_ID":56643185,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K27520107","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27525788","pert_iname":"BRD-K27525788","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCc2ccccc2-c3c(C1=O)n(C)c4ccccc34","inchi_key":"WKBGSUAXJVLQSN-JXQFQVJHSA-N","NameAliasMer":"BRD-K27525788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27530838","pert_iname":"BRD-K27530838","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)c1cnccn1","inchi_key":"IETFXVATRVQQOP-NUNAXRQHSA-N","is_touchstone":0,"pubchem_cid":"60184855","NameAliasMer":"BRD-K27530838","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27534253","pert_iname":"BRD-K27534253","canonical_smiles":"CN1[C@@H](CO)[C@@H]2CCN([C@@H]2c2cc(Br)ccc12)C(=O)Nc1ccccc1F","inchi_key":"QTMRYFNHJBKWDN-AGRHKRQWSA-N","NameAliasMer":"BRD-K27534253","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27539003","pert_iname":"BRD-K27539003","canonical_smiles":"C[C@H](O)C#Cc1cnc2O[C@@H](CN(C)C(=O)Cc3ccncc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"XXZIILLLBOPLBY-GBPOLFSSSA-N","NameAliasMer":"BRD-K27539003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27539817","pert_iname":"BRD-K27539817","canonical_smiles":"CCN(C[C@H]1[C@@H]([C@H](CO)N1C(=O)COC)c1ccccc1)S(C)(=O)=O","inchi_key":"JMXAVHBHXJKRLD-ZOBUZTSGSA-N","NameAliasMer":"BRD-K27539817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27543325","pert_iname":"BRD-K27543325","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@H]2Oc3ncc(C#Cc4ccncc4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)c1","inchi_key":"IVQXIBZAZBUJJC-LGVUCKNBSA-N","NameAliasMer":"BRD-K27543325","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27558213","pert_iname":"BRD-K27558213","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc3ncc(cc3C1=O)c4cccc(C#N)c4","inchi_key":"JPQXACXLPZYWDI-WYEJZRMESA-N","NameAliasMer":"BRD-K27558213","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27559321","pert_iname":"BRD-K27559321","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC1)C(=O)Nc1ccccc1F)C(=O)Cc1ccccc1","inchi_key":"UMKWVNJRYUYNAG-MHZLTWQESA-N","NameAliasMer":"BRD-K27559321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27571934","pert_iname":"BRD-K27571934","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccn1","inchi_key":"ZTXXWNNQGVNFQF-JXQFQVJHSA-N","NameAliasMer":"BRD-K27571934","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27586026","pert_iname":"BRD-K27586026","canonical_smiles":"COCC(=O)N1[C@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)-c1cccnc1","inchi_key":"NONDGOMIDWLUNU-SCTDSRPQSA-N","NameAliasMer":"BRD-K27586026","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27586181","pert_iname":"BRD-K27586181","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CN(C1)S(C)(=O)=O)C(=O)C1CCC1","inchi_key":"GSHVRPGKGLBQJS-KRWDZBQOSA-N","NameAliasMer":"BRD-K27586181","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27597389","pert_iname":"BRD-K27597389","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"JEEWDARUSPNTGW-ZGQJUUMOSA-N","is_touchstone":0,"pubchem_cid":"44495992","NameAliasMer":"BRD-K27597389","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27610514","pert_iname":"BRD-K27610514","canonical_smiles":"CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"VKCFDPYGFDYBIC-IECBHUPTSA-N","NameAliasMer":"BRD-K27610514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27622376","pert_iname":"BRD-K27622376","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc3c(cccc3C1=O)N(C)C","inchi_key":"LUEDFXFVYWVEMN-SPEDKVCISA-N","is_touchstone":0,"pubchem_cid":"44485030","NameAliasMer":"BRD-K27622376","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27622534","pert_iname":"BRD-K27622534","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O","inchi_key":"ULMVXXWMSACXHE-UWHHFBIGSA-N","NameAliasMer":"BRD-K27622534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27630390","pert_iname":"BRD-K27630390","canonical_smiles":"C[C@H](O)C(=O)Nc1ccc2N(CC=C)C(=O)[C@]3(O[C@H](CCO)[C@H]([C@@H]3C)[Si](C)(C)F)c2c1","inchi_key":"QAFVVOSMYGJBPZ-KBSAFBKOSA-N","is_touchstone":0,"pubchem_cid":"23807536","NameAliasMer":"BRD-K27630390","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27630941","pert_iname":"BRD-K27630941","canonical_smiles":"COc1ccccc1Nc2nc(nc(n2)N3CCOCC3)N4CCCC4","inchi_key":"MOPFFGAMTVYGOC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24747182","chembl_id":"CHEMBL1719389","molregno":1100120,"PubChem_ID":24747182,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K27630941","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27635561","pert_iname":"BRD-K27635561","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO","inchi_key":"YSHLOQAWMNLOEI-MDNUFGMLSA-N","NameAliasMer":"BRD-K27635561","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27638907","pert_iname":"BRD-K27638907","canonical_smiles":"COc1ccccc1CN1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1ccc(cc1)C#N","inchi_key":"YFRANFUEKBKJIV-XNSYCPOSSA-N","is_touchstone":0,"pubchem_cid":"60188256","NameAliasMer":"BRD-K27638907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27647724","pert_iname":"BRD-K27647724","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c4c(C(=O)N(C[C@H]2C)[C@H](C)CO)n(C)c5ccccc45)c1","inchi_key":"FNKQMQRSMOAQIH-JWUQWVJQSA-N","NameAliasMer":"BRD-K27647724","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27656392","pert_iname":"BRD-K27656392","canonical_smiles":"CCCNC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"LKDAMHONCJEZRZ-HEHGZKQESA-N","NameAliasMer":"BRD-K27656392","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27661070","pert_iname":"BRD-K27661070","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)NCCc5ccccc5)O[C@H]4CO)c3c2","inchi_key":"AJAMEWYBAUQISK-DFXUFIHISA-N","NameAliasMer":"BRD-K27661070","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27671514","pert_iname":"BRD-K27671514","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CN(Cc4ccc(cc4)-c4ccccn4)C3)n(C)c2c1","inchi_key":"DPSIIBWTFLKRDP-XMMPIXPASA-N","is_touchstone":0,"pubchem_cid":"60184868","chembl_id":"CHEMBL3560533","molregno":1942284,"PubChem_ID":60184868,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K27671514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27675859","pert_iname":"BRD-K27675859","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(c2)C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"QOPMKJNNAFOQDN-FVJLSDCUSA-N","NameAliasMer":"BRD-K27675859","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27679491","pert_iname":"BRD-K27679491","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccncc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)NC5CCCC5)cc34","inchi_key":"CSQKNNUUWCECGY-FEGXGRLVSA-N","NameAliasMer":"BRD-K27679491","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27682288","pert_iname":"BRD-K27682288","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CN(C3)C(=O)Nc3ccc(F)cc3)C(=O)c3ccc(F)cc3)n(C)c2c1","inchi_key":"JPYBKCSNKBZYII-RUZDIDTESA-N","NameAliasMer":"BRD-K27682288","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27699706","pert_iname":"BRD-K27699706","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2CCC2)C=C[C@H]1NC(=O)C1CC1","inchi_key":"RGLUKSSVDYQFDC-MCIONIFRSA-N","NameAliasMer":"BRD-K27699706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27706744","pert_iname":"BRD-K27706744","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCCc4ccccc4)O[C@@H]3CO)c2c1","inchi_key":"TVZJESBMTOHXDE-GBPFJNKXSA-N","NameAliasMer":"BRD-K27706744","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27709404","pert_iname":"BRD-K27709404","canonical_smiles":"COc1ccccc1c2cnc3O[C@@H](CN(C)CC4CCOCC4)[C@H](C)CN([C@H](C)CO)C(=O)c3c2","inchi_key":"BVGZNQUUZDWJPB-KYTVRQNUSA-N","is_touchstone":0,"pubchem_cid":"54618228","NameAliasMer":"BRD-K27709404","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27711805","pert_iname":"BRD-K27711805","canonical_smiles":"COc1ccc2c3c([C@H](CO)NC[C@]33CN(Cc4ccc(cc4)-c4ccccn4)C3)n(C)c2c1","inchi_key":"DPSIIBWTFLKRDP-DEOSSOPVSA-N","NameAliasMer":"BRD-K27711805","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27718415","pert_iname":"BRD-K27718415","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"ZQFGNRPCSITOFH-VHEJNBBASA-N","NameAliasMer":"BRD-K27718415","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27720649","pert_iname":"BRD-K27720649","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC(F)(F)F)C=C[C@H]1NC(=O)CC1CC1","inchi_key":"QQIOQVYYWJVUEN-TUAOUCFPSA-N","is_touchstone":0,"pubchem_cid":"54638419","NameAliasMer":"BRD-K27720649","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27728416","pert_iname":"BRD-K27728416","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc3ncc(cc3C1=O)c4ccccc4F","inchi_key":"YCBIAWRDDHRJGU-HKARXFIJSA-N","NameAliasMer":"BRD-K27728416","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27732957","pert_iname":"BRD-K27732957","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc3ncc(C#Cc4cccnc4)cc3C1=O","inchi_key":"XTWZIVUPDNYJMX-ISCCLHIJSA-N","is_touchstone":0,"pubchem_cid":"54619971","NameAliasMer":"BRD-K27732957","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27735716","pert_iname":"BRD-K27735716","canonical_smiles":"CC(C)C#Cc1ccc2c(O[C@H](CN(C)C(=O)c3ccncc3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"YTUJKVHLLCOJEP-MZLICYQSSA-N","NameAliasMer":"BRD-K27735716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27742591","pert_iname":"BRD-K27742591","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC1=O","inchi_key":"SGONDPMGILSHIM-XLNZFTOWSA-N","NameAliasMer":"BRD-K27742591","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27744061","pert_iname":"BRD-K27744061","canonical_smiles":"CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1","inchi_key":"MWTQFHHONBVRQP-TWMKSMIVSA-N","NameAliasMer":"BRD-K27744061","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27757818","pert_iname":"BRD-K27757818","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)C=C[C@H]1NC(=O)c1ccncc1","inchi_key":"BQXPJFPCKYJDQK-BHDDXSALSA-N","NameAliasMer":"BRD-K27757818","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27760381","pert_iname":"BRD-K27760381","canonical_smiles":"COc1cc(CN2[C@H]3CNC[C@@H]2[C@@H]3c2ccc(cc2)-c2ccc(C)cc2)cc(OC)c1","inchi_key":"RECJSIILAGWOGU-UQWUFBTJSA-N","NameAliasMer":"BRD-K27760381","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27767004","pert_iname":"BRD-K27767004","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@@H]1NC(=O)C1CCOCC1","inchi_key":"BBKVVMQWFBDXMC-CEXWTWQISA-N","NameAliasMer":"BRD-K27767004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27772696","pert_iname":"BRD-K27772696","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"ZTOSEQHRKGCZOZ-NJNPRVFISA-N","NameAliasMer":"BRD-K27772696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27775808","pert_iname":"BRD-K27775808","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"JGNQIWALOVNPJK-JXQFQVJHSA-N","is_touchstone":0,"pubchem_cid":"54628990","NameAliasMer":"BRD-K27775808","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27788917","pert_iname":"BRD-K27788917","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"QTXSGNVPDCTZEW-TWOQFEAHSA-N","NameAliasMer":"BRD-K27788917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27798440","pert_iname":"BRD-K27798440","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@H]12","inchi_key":"KOAYSPOFMXWQDS-HFGNEKBZSA-N","NameAliasMer":"BRD-K27798440","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27803479","pert_iname":"BRD-K27803479","canonical_smiles":"NCCCN1c2cc(Cl)ccc2Sc2cc(O)c(O)cc12","inchi_key":"DGBZHMALEIDADV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"125358","NameAliasMer":"BRD-K27803479","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27803932","pert_iname":"BRD-K27803932","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C2=O)OC)C(=O)NC(C)C)c1","inchi_key":"AOOMHDUDPOWWMY-FVJLSDCUSA-N","NameAliasMer":"BRD-K27803932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27807043","pert_iname":"BRD-K27807043","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc3ncc(cc3C1=O)c4ccncc4","inchi_key":"OLGOXCLKPVLFFW-GGUMNFRJSA-N","NameAliasMer":"BRD-K27807043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27811024","pert_iname":"BRD-K27811024","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)CC1CC1","inchi_key":"QTFKJTMJQVNOKY-UDCNLSRBSA-N","NameAliasMer":"BRD-K27811024","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27817736","pert_iname":"BRD-K27817736","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@H](CO)O1","inchi_key":"ZSBYESKXZOGBOW-WTFQOOOSSA-N","NameAliasMer":"BRD-K27817736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27817945","pert_iname":"BRD-K27817945","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)NC[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"FSHWRMSUZBSSQF-CLCXKQKWSA-N","NameAliasMer":"BRD-K27817945","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27818252","pert_iname":"BRD-K27818252","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4c(cccc4C1=O)N(C)C","inchi_key":"QJCPDZQSNHMPQE-VDWGHMIBSA-N","NameAliasMer":"BRD-K27818252","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27824357","pert_iname":"BRD-K27824357","canonical_smiles":"C[C@H](O)C#Cc1cnc2O[C@@H](CN(C)CC3CCOCC3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"AEYCXANGZGGWKX-GBPOLFSSSA-N","NameAliasMer":"BRD-K27824357","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27827760","pert_iname":"BRD-K27827760","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)CN(C)C)cc34)[C@@H](CO)O2","inchi_key":"YCZDHCVCWSKGTE-SNMOHMLRSA-N","NameAliasMer":"BRD-K27827760","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27835062","pert_iname":"BRD-K27835062","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@H](C)CO)nn3)c1","inchi_key":"YYALKDZNPSDWDC-SVMVAKDDSA-N","NameAliasMer":"BRD-K27835062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27837783","pert_iname":"BRD-K27837783","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N[C@@H]1CN(CC(C)C)C(=O)c1ccccn1","inchi_key":"OBKJPIVUKOQMKX-WJZBITPESA-N","NameAliasMer":"BRD-K27837783","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27838482","pert_iname":"BRD-K27838482","canonical_smiles":"COCC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)Nc1ccccc1F","inchi_key":"JQIVWCFXIXDPKG-MQSCRBSSSA-N","NameAliasMer":"BRD-K27838482","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27839561","pert_iname":"BRD-K27839561","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)N4CCc5ccccc5C4)O[C@H]3CO)c2c1","inchi_key":"AJOHYGOUUFRWKL-MWLAQPAQSA-N","NameAliasMer":"BRD-K27839561","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27841704","pert_iname":"BRD-K27841704","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"VEFOSOMUCSIFLK-NEYJZJCJSA-N","NameAliasMer":"BRD-K27841704","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27843502","pert_iname":"BRD-K27843502","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"OISGRMDYSXSLAB-NLCWTHGUSA-N","NameAliasMer":"BRD-K27843502","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27855499","pert_iname":"BRD-K27855499","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@H](CN(C)S(=O)(=O)c4ccc(OC)cc4)[C@@H](C)CN([C@@H](C)CO)C(=O)Cc3c2","inchi_key":"RFGPXVMTNFVDAR-MWXNICTNSA-N","is_touchstone":0,"pubchem_cid":"44495953","NameAliasMer":"BRD-K27855499","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27858373","pert_iname":"BRD-K27858373","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@@H]1C)OC","inchi_key":"YQOYUVQVCGNRJC-WYEJZRMESA-N","NameAliasMer":"BRD-K27858373","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27865298","pert_iname":"BRD-K27865298","canonical_smiles":"CN1CCN(CC1)C(=O)c2cc3CN([C@H](CCO)c3c(n2)c4cccc(c4)c5cccc(F)c5)S(=O)C(C)(C)C","inchi_key":"BKCTXULBENSKFX-SBQKCOLHSA-N","is_touchstone":0,"pubchem_cid":"56835578","NameAliasMer":"BRD-K27865298","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27872553","pert_iname":"BRD-K27872553","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)C(F)(F)F)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VUGFGKFGZUURHO-BALWLHIASA-N","NameAliasMer":"BRD-K27872553","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27881911","pert_iname":"BRD-K27881911","canonical_smiles":"COc1ccc(Cn2c3ccc(Br)cc3c4nc5ccccc5nc24)cc1OC","inchi_key":"RXUVZFSJYNXRLY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1287820","NameAliasMer":"BRD-K27881911","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27882424","pert_iname":"BRD-K27882424","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccc(Cl)cc1)C[C@]31CN(C1)S(C)(=O)=O","inchi_key":"BKEQBVYQSWYCAQ-HXUWFJFHSA-N","NameAliasMer":"BRD-K27882424","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27887926","pert_iname":"BRD-K27887926","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)C[C@@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"WNHZFTQVONQUSH-LQJIQPLVSA-N","NameAliasMer":"BRD-K27887926","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27915767","pert_iname":"BRD-K27915767","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NC3CCCC3)CC[C@H]2N(C1)C(=O)c1ccc2OCOc2c1","inchi_key":"JZHWTQAESVMWQB-MOXWOTFGSA-N","NameAliasMer":"BRD-K27915767","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27918075","pert_iname":"BRD-K27918075","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)C)Oc2ncc(cc2C1=O)c3ccc(C)cc3","inchi_key":"YNLPQPKWJFYZTR-CBGDNZLLSA-N","NameAliasMer":"BRD-K27918075","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27919582","pert_iname":"BRD-K27919582","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)c5cccnc5)cc34","inchi_key":"SWOCEPZEXMNKQZ-RXDHMRHRSA-N","NameAliasMer":"BRD-K27919582","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27925875","pert_iname":"BRD-K27925875","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(CC3)C(=O)Nc3cccc(F)c3)C(=O)CN3CCOCC3)n(C)c2c1","inchi_key":"ZPTMAJCPZVQQQA-SANMLTNESA-N","NameAliasMer":"BRD-K27925875","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27927067","pert_iname":"BRD-K27927067","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)CC[C@@H]1NC(=O)Nc1cc(F)ccc1F","inchi_key":"BOSRLBMZBBTOKS-KAGYGMCKSA-N","NameAliasMer":"BRD-K27927067","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27935463","pert_iname":"BRD-K27935463","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4ccc(cc4)c5ccccc5)O[C@@H]3CO)c2c1","inchi_key":"BRDKARYWUSDFKE-FZYTTXFFSA-N","NameAliasMer":"BRD-K27935463","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27948561","pert_iname":"BRD-K27948561","canonical_smiles":"COCCNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@@H](CO)O1","inchi_key":"JDHDHCLBKAEOSQ-LHWDRQQYSA-N","NameAliasMer":"BRD-K27948561","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27951502","pert_iname":"BRD-K27951502","canonical_smiles":"CC(C)OC(=O)N(C)C[C@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"JTQSYHMCCHKQKK-WZOHSFFVSA-N","NameAliasMer":"BRD-K27951502","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27957164","pert_iname":"BRD-K27957164","canonical_smiles":"COCC#Cc1ccc2c(O[C@@H](CN(C)Cc3ccccn3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"XQGYHBQFJUCHTM-SKPFHBQLSA-N","NameAliasMer":"BRD-K27957164","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27961885","pert_iname":"BRD-K27961885","canonical_smiles":"C/C=C/c1ccc2c(O[C@H](CN(C)Cc3cccc(F)c3)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"OMYMLLFRSOYQNA-IMPRWKFSSA-N","is_touchstone":0,"pubchem_cid":"54620198","NameAliasMer":"BRD-K27961885","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27962962","pert_iname":"BRD-K27962962","canonical_smiles":"CO[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1","inchi_key":"PIEMZAFCKVBYBS-GSHUGGBRSA-N","NameAliasMer":"BRD-K27962962","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27986637","pert_iname":"BRD-K27986637","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"DSHPDBIZJLDJKA-GLDPYIMESA-N","is_touchstone":0,"pubchem_cid":"44505237","NameAliasMer":"BRD-K27986637","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27993001","pert_iname":"BRD-K27993001","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34)[C@@H](CO)O2","inchi_key":"WXTNJIBEBHTDAA-DCCOOJGFSA-N","NameAliasMer":"BRD-K27993001","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27998900","pert_iname":"BRD-K27998900","canonical_smiles":"CCCNC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H]1C)OC","inchi_key":"LVUSIZZVUUASSP-TWOQFEAHSA-N","NameAliasMer":"BRD-K27998900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28000085","pert_iname":"BRD-K28000085","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)C2CC2)N1Cc1ccc(Cl)cc1","inchi_key":"RNBNWYSLOVODRS-NHCUHLMSSA-N","NameAliasMer":"BRD-K28000085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28001518","pert_iname":"BRD-K28001518","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)N(C)C","inchi_key":"KNZOATPLJIEOET-MSZDEVHKSA-N","NameAliasMer":"BRD-K28001518","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28001738","pert_iname":"BRD-K28001738","canonical_smiles":"CCCN1[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)NCc1ccccn1","inchi_key":"HGCDJUDEQZLPFK-KUSCKROYSA-N","NameAliasMer":"BRD-K28001738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28004127","pert_iname":"BRD-K28004127","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3C1=O","inchi_key":"OCKJGHCECNQZJG-HYZIGPPZSA-N","is_touchstone":0,"pubchem_cid":"44506877","NameAliasMer":"BRD-K28004127","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28013436","pert_iname":"BRD-K28013436","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"UAWGSLKNHZLEPQ-BBMQUSKASA-N","is_touchstone":0,"pubchem_cid":"54625689","NameAliasMer":"BRD-K28013436","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28018597","pert_iname":"BRD-K28018597","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@H]2OCc3ccccc3-c4c(C(=O)N(C[C@H]2C)[C@H](C)CO)n(C)c5ccccc45","inchi_key":"VHDWJFVGOVHSLC-VDWGHMIBSA-N","NameAliasMer":"BRD-K28018597","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28021369","pert_iname":"BRD-K28021369","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccc1F","inchi_key":"IESMZGXEKVWDTA-HHJKRLRDSA-N","NameAliasMer":"BRD-K28021369","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28027757","pert_iname":"BRD-K28027757","canonical_smiles":"COc1cccc(CNC(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(-c5cncnc5)c4=O)[C@@H]2N3C(C)=O)c1","inchi_key":"ICWHUNLLRZPXIM-AZOUXBGGSA-N","NameAliasMer":"BRD-K28027757","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28035139","pert_iname":"BRD-K28035139","canonical_smiles":"OC[C@@H]1N[C@@H](C#N)[C@@H]1c1ccc(cc1)C#CC1CCCCC1","inchi_key":"ANDSQWRABKLSGR-FHWLQOOXSA-N","NameAliasMer":"BRD-K28035139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28036193","pert_iname":"BRD-K28036193","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4cc(ccc4S1(=O)=O)c5ccncc5","inchi_key":"KBDYTXJNXXZTGD-CAHKVJEUSA-N","is_touchstone":0,"pubchem_cid":"54627213","NameAliasMer":"BRD-K28036193","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28040935","pert_iname":"BRD-K28040935","canonical_smiles":"Fc1ccc(F)c(OCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc23)c1","inchi_key":"CITLXYFJDVTSRT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138118","NameAliasMer":"BRD-K28040935","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28043081","pert_iname":"BRD-K28043081","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccn2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"WYDHQCWIOCTAOJ-UYLMIGBBSA-N","NameAliasMer":"BRD-K28043081","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28049955","pert_iname":"BRD-K28049955","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@H]([C@@H]1C(=O)Nc1nccs1)N2C(=O)C1CCCC1","inchi_key":"WZQJIBXYFKEECF-OXXUSNJHSA-N","NameAliasMer":"BRD-K28049955","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28055782","pert_iname":"BRD-K28055782","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(cc2)N3CCN(C)CC3)OCc4cnnn4CCCC1=O","inchi_key":"MSGDIDWYZNYHQU-VRUMLPLGSA-N","NameAliasMer":"BRD-K28055782","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28065812","pert_iname":"BRD-K28065812","canonical_smiles":"C[C@@H](O)C#Cc1cnc2O[C@@H](CN(C)C(=O)Cc3ccncc3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"XXZIILLLBOPLBY-XWQURZDVSA-N","NameAliasMer":"BRD-K28065812","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28066515","pert_iname":"BRD-K28066515","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)Cc1cccnc1","inchi_key":"GUCNCJYSBNWKMH-INQLLSAASA-N","NameAliasMer":"BRD-K28066515","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28073457","pert_iname":"BRD-K28073457","canonical_smiles":"OC[C@@H]1[C@H]([C@@H](CNC(=O)c2ccccn2)N1Cc1cccnc1)c1ccccc1","inchi_key":"SYVBQOCIBBMOLP-VSKRKVRLSA-N","NameAliasMer":"BRD-K28073457","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28076694","pert_iname":"BRD-K28076694","canonical_smiles":"CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"BBROUNWBLSFMDY-UZINWLIJSA-N","NameAliasMer":"BRD-K28076694","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28077119","pert_iname":"BRD-K28077119","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)Oc3cc(ccc3S1(=O)=O)c4ccncc4","inchi_key":"QHDFXKNEEFSYRF-KHCICDEESA-N","NameAliasMer":"BRD-K28077119","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28080909","pert_iname":"BRD-K28080909","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"MBZIAPCTYFYNLY-SEXOINJZSA-N","is_touchstone":0,"pubchem_cid":"54633555","NameAliasMer":"BRD-K28080909","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28082924","pert_iname":"BRD-K28082924","canonical_smiles":"CCN(C[C@H]1[C@@H]([C@@H](CO)N1C(=O)COC)c1ccccc1)S(C)(=O)=O","inchi_key":"JMXAVHBHXJKRLD-UXLLHSPISA-N","NameAliasMer":"BRD-K28082924","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28083085","pert_iname":"BRD-K28083085","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"XQVZVPLVZQHPJK-XYSYJMIKSA-N","is_touchstone":0,"pubchem_cid":"54615026","NameAliasMer":"BRD-K28083085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28096758","pert_iname":"BRD-K28096758","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(C2)C(=O)CC2CC2)N1S(=O)(=O)Cc1ccccc1","inchi_key":"SUOVTYHBPNANGR-GGAORHGYSA-N","NameAliasMer":"BRD-K28096758","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28100108","pert_iname":"BRD-K28100108","canonical_smiles":"CCOC(=O)c1c2C(=O)c3ccccc3C(=O)c2n4ccccc14","inchi_key":"RCDIUAFMNCXJRV-UHFFFAOYSA-N","NameAliasMer":"BRD-K28100108","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28105726","pert_iname":"BRD-K28105726","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc3OCOc3c2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)C6CCOCC6)cc45","inchi_key":"MOISLORHFJLABX-ZPNKKQCCSA-N","NameAliasMer":"BRD-K28105726","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28107603","pert_iname":"BRD-K28107603","canonical_smiles":"COc1ccc(cc1)-c1ccc2N(C)[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)Nc1ccccc1OC","inchi_key":"QRXKWOGYJQUWPZ-BBVXACFBSA-N","NameAliasMer":"BRD-K28107603","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28112059","pert_iname":"BRD-K28112059","canonical_smiles":"COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1","inchi_key":"QVBIDJFZXMTPPC-JJXUHFIVSA-N","NameAliasMer":"BRD-K28112059","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28112517","pert_iname":"BRD-K28112517","canonical_smiles":"CCOc1ccc(cc1OCC)c2nc(no2)c3ccncc3","inchi_key":"MMKXHTDCKLZHIM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"976135","chembl_id":"CHEMBL1452805","molregno":876689,"PubChem_ID":976135,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K28112517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28117690","pert_iname":"BRD-K28117690","canonical_smiles":"CCNC(=O)Nc1ccc2OC[C@@H]3O[C@@H](CC(=O)N[C@H](C)c4ccccc4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"YBRLGVDHYMUGPQ-OITMPTDNSA-N","NameAliasMer":"BRD-K28117690","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28121452","pert_iname":"BRD-K28121452","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccc(Cl)cc1)C[C@]31CCN(Cc2nccs2)CC1","inchi_key":"ZKLYAUHYXNYSSM-DEOSSOPVSA-N","NameAliasMer":"BRD-K28121452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28135985","pert_iname":"BRD-K28135985","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc3ncc(C#CCN(C)C)cc3C1=O","inchi_key":"ONQMEPPIAFCLFG-RLSLOFABSA-N","is_touchstone":0,"pubchem_cid":"54626161","NameAliasMer":"BRD-K28135985","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K28452359","pert_iname":"BRD-K28452359","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2CC2CCOCC2)c2ccccc12","inchi_key":"YBPZQQJGQWVWGL-SGNDLWITSA-N","NameAliasMer":"BRD-K28452359","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K28578807","pert_iname":"BRD-K28578807","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc4c(NS(=O)(=O)C)cccc4C1=O","inchi_key":"ZCTHAUMPHRHCFX-RRQZXNHTSA-N","NameAliasMer":"BRD-K28578807","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K28585560","pert_iname":"BRD-K28585560","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1","inchi_key":"VZLRHERICGIZBB-KZNAEPCWSA-N","NameAliasMer":"BRD-K28585560","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K28646532","pert_iname":"BRD-K28646532","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)NC[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"FSHWRMSUZBSSQF-QMTMVMCOSA-N","NameAliasMer":"BRD-K28646532","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28648950","pert_iname":"BRD-K28648950","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34)[C@H](CO)O2","inchi_key":"WXTNJIBEBHTDAA-SNXCTZGFSA-N","NameAliasMer":"BRD-K28648950","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K28649955","pert_iname":"BRD-K28649955","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)N(C)C","inchi_key":"KNZOATPLJIEOET-AVJFOWIRSA-N","is_touchstone":0,"pubchem_cid":"44490250","chembl_id":"CHEMBL2135174","molregno":1407125,"PubChem_ID":44490250,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K28649955","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28658046","pert_iname":"BRD-K28658046","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@@H](C)NC[C@H]1C","inchi_key":"WJKSFTDVZIMVMK-XCGNWRKASA-N","NameAliasMer":"BRD-K28658046","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28663733","pert_iname":"BRD-K28663733","canonical_smiles":"COc1ccccc1CN(C)C[C@@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@@H]2C)[C@@H](C)CO","inchi_key":"VZCRYBFAFAJOLC-ZRLASMASSA-N","NameAliasMer":"BRD-K28663733","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28667054","pert_iname":"BRD-K28667054","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)N(C)C","inchi_key":"KNZOATPLJIEOET-OYSWMMLKSA-N","NameAliasMer":"BRD-K28667054","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K28714324","pert_iname":"BRD-K28714324","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc3cc(C#Cc4ccncc4)ccc3S1(=O)=O","inchi_key":"GOIFBKSVWMRRGJ-MVOZIGHISA-N","NameAliasMer":"BRD-K28714324","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28738449","pert_iname":"BRD-K28738449","canonical_smiles":"O[C@H]1COC[C@H]2O[C@@H](CC(=O)NCCc3ccccc3)CC[C@@H]2N(Cc2ccc(Cl)cc2)C1","inchi_key":"CXJRMLHIKXWLHJ-ZKGSSEMHSA-N","NameAliasMer":"BRD-K28738449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28739456","pert_iname":"BRD-K28739456","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCC4CC4)O[C@@H]3CO)c2c1","inchi_key":"YSCGDHRCRJHNHR-KOJWFEOWSA-N","NameAliasMer":"BRD-K28739456","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28743085","pert_iname":"BRD-K28743085","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"JVILTGOVTWEXFK-DJSJKVRESA-N","NameAliasMer":"BRD-K28743085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28746839","pert_iname":"BRD-K28746839","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(CC4CC4)C[C@]33CCN(CC3)C(=O)NC3CCCC3)n(C)c2c1","inchi_key":"BPYKPCIEMBPLBA-DEOSSOPVSA-N","NameAliasMer":"BRD-K28746839","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K28772322","pert_iname":"BRD-K28772322","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CNCC(=O)N12)c1ccc(Br)cc1","inchi_key":"CPZPDKPINUWRBY-WZRBSPASSA-N","is_touchstone":0,"pubchem_cid":"60191230","NameAliasMer":"BRD-K28772322","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K28777623","pert_iname":"BRD-K28777623","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C","inchi_key":"OXAYHDRNXZXDOZ-ULPIOCOXSA-N","NameAliasMer":"BRD-K28777623","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28782753","pert_iname":"BRD-K28782753","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CCN(CC3)S(=O)(=O)c3ccc(C)cc3)n(C)c2c1","inchi_key":"PFGGMAQKPUGENT-OAQYLSRUSA-N","is_touchstone":0,"pubchem_cid":"60190310","NameAliasMer":"BRD-K28782753","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28789065","pert_iname":"BRD-K28789065","canonical_smiles":"Oc1ccccc1N2C(=O)/C(=C/c3ccc(Br)cc3)/C=C2c4ccccc4","inchi_key":"CJOVWWBJTBBBSU-NBVRZTHBSA-N","is_touchstone":0,"pubchem_cid":"23863188","NameAliasMer":"BRD-K28789065","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K28810861","pert_iname":"BRD-K28810861","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"BVCIWUWSCCLIPT-XVTZWQNCSA-N","NameAliasMer":"BRD-K28810861","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28812281","pert_iname":"BRD-K28812281","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"BENJSVFNXVDSQO-FVBCXUTKSA-N","NameAliasMer":"BRD-K28812281","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28831272","pert_iname":"BRD-K28831272","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C","inchi_key":"PDYFFKDIVHOONQ-UMQWNRPGSA-N","NameAliasMer":"BRD-K28831272","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28833951","pert_iname":"BRD-K28833951","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"CFEPXBTYRQWTEY-PWHSHALESA-N","NameAliasMer":"BRD-K28833951","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28841686","pert_iname":"BRD-K28841686","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1C(=O)Cc1cccnc1","inchi_key":"MVZYZZDTAGMQFB-LBVMUVSTSA-N","is_touchstone":0,"pubchem_cid":"54660888","NameAliasMer":"BRD-K28841686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28851694","pert_iname":"BRD-K28851694","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCc3ccccc3C2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)c6ccc7OCOc7c6)cc45","inchi_key":"DMKXNQOLMYQXCN-XQBMNTQMSA-N","NameAliasMer":"BRD-K28851694","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K29094514","pert_iname":"BRD-K29094514","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)c1cccc(F)c1)c1ccc(cc1)C1=CCCCC1","inchi_key":"AWOAWKSUOZEGPG-JBRSBNLGSA-N","NameAliasMer":"BRD-K29094514","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K29609299","pert_iname":"BRD-K29609299","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N","inchi_key":"QGQQBUILFZGYME-JKTDJZPLSA-N","NameAliasMer":"BRD-K29609299","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K29622226","pert_iname":"BRD-K29622226","canonical_smiles":"Clc1ccc(OCC(=O)NCc2n[nH]c(=S)n2c3cccc(Cl)c3)cc1","inchi_key":"RSTJVYHCBUUBTE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4220279","NameAliasMer":"BRD-K29622226","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29625564","pert_iname":"BRD-K29625564","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(CC1)C(=O)Nc1ccccc1F)C(=O)Cc1ccccc1","inchi_key":"UMKWVNJRYUYNAG-HHHXNRCGSA-N","NameAliasMer":"BRD-K29625564","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K29635534","pert_iname":"BRD-K29635534","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccncc3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"AICRRUIGWBNRBB-IECBHUPTSA-N","NameAliasMer":"BRD-K29635534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29636459","pert_iname":"BRD-K29636459","canonical_smiles":"CO[C@@H](CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO","inchi_key":"NINYSMYJRLQSCV-STSQHVNTSA-N","NameAliasMer":"BRD-K29636459","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K29642180","pert_iname":"BRD-K29642180","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]2N(Cc2cccc(Cl)c2)C1","inchi_key":"UWGYAIIPASVTSB-XQUALCHDSA-N","NameAliasMer":"BRD-K29642180","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29642604","pert_iname":"BRD-K29642604","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(CC3)S(=O)(=O)c3cccc(C)c3)C(=O)Nc3ccc(F)cc3)n(C)c2c1","inchi_key":"RYJJLUIBNDVHBM-MUUNZHRXSA-N","NameAliasMer":"BRD-K29642604","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29648963","pert_iname":"BRD-K29648963","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)c4ccncc4)cc3CC(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"AGTOXIQHWXFKCO-QLVXXPONSA-N","NameAliasMer":"BRD-K29648963","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29649571","pert_iname":"BRD-K29649571","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)Nc3nccs3)CC[C@H]2N(Cc2ccc(Oc3ccccc3)cc2)C1","inchi_key":"HOVDDXWDVMUCEB-OXCBMLQPSA-N","is_touchstone":0,"pubchem_cid":"54658438","NameAliasMer":"BRD-K29649571","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29651341","pert_iname":"BRD-K29651341","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC3CCOCC3)CCCCN12)c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"CUZIWLSYIOFIPC-NLDZOOGBSA-N","NameAliasMer":"BRD-K29651341","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29654204","pert_iname":"BRD-K29654204","canonical_smiles":"CCCN1C[C@@]2(C1)CN([C@H](CO)c1c2c2ccc(OC)cc2n1C)C(=O)CN1CCOCC1","inchi_key":"HIPSJZYQFKBJPS-OAQYLSRUSA-N","NameAliasMer":"BRD-K29654204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29655991","pert_iname":"BRD-K29655991","canonical_smiles":"COc1cccc(NC(=O)N2C[C@H]3[C@H]([C@H](CO)N3C(=O)C2)c2ccc(cc2)C2=CCCCC2)c1","inchi_key":"ACZHHJQQIHGUIJ-KYPHJKQUSA-N","NameAliasMer":"BRD-K29655991","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29660619","pert_iname":"BRD-K29660619","canonical_smiles":"COc1ccc(C[C@H]2CCn3cc(COC[C@@H](CC(C)C)NC2=O)nn3)cc1","inchi_key":"XBRFMSFVCPUMGC-QZTJIDSGSA-N","NameAliasMer":"BRD-K29660619","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29662826","pert_iname":"BRD-K29662826","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C)C[C@]33CCN(CC3)S(=O)(=O)c3cccc(F)c3)n(C)c2c1","inchi_key":"KJPRTYBTAUPMGF-JOCHJYFZSA-N","NameAliasMer":"BRD-K29662826","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29674378","pert_iname":"BRD-K29674378","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1","inchi_key":"WOMWNJCZYVCUPK-RSEQLOHWSA-N","NameAliasMer":"BRD-K29674378","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29702325","pert_iname":"BRD-K29702325","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"PLEKMPAXHSMPRR-FHAGJXEFSA-N","is_touchstone":0,"pubchem_cid":"54629162","NameAliasMer":"BRD-K29702325","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29711801","pert_iname":"BRD-K29711801","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)CC[C@@H]1NC(=O)Nc1cccc(F)c1","inchi_key":"FXPAFMKRDBMTQM-IHPCNDPISA-N","NameAliasMer":"BRD-K29711801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29715937","pert_iname":"BRD-K29715937","canonical_smiles":"Cc1ccc(cc1)c2c(C#N)c(N)n(c3ccc(Cl)cc3)c(=O)c2C#N","inchi_key":"FSSSNHYWTOOXIH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1034643","chembl_id":"CHEMBL1358431","molregno":782315,"PubChem_ID":1034643,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K29715937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29720768","pert_iname":"BRD-K29720768","canonical_smiles":"CC(=O)N1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@@H]12)C(=O)Nc1nccs1","inchi_key":"JROUXBMWQRIOQN-DHFKTIRMSA-N","NameAliasMer":"BRD-K29720768","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29733597","pert_iname":"BRD-K29733597","canonical_smiles":"COc1cccc(CN2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(cc2)-c2ccccc2C)c1","inchi_key":"XHVLGXMBWCWHQQ-OOSCYNTBSA-N","NameAliasMer":"BRD-K29733597","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29736077","pert_iname":"BRD-K29736077","canonical_smiles":"CCCNC(=O)c1cc2CN([C@@H](CCO)c2c(n1)-c1cccc(c1)-c1cccc(OC)c1)[S@@](=O)C(C)(C)C","inchi_key":"JHQAUIJERWBYSS-WTMVGVENSA-N","NameAliasMer":"BRD-K29736077","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29737933","pert_iname":"BRD-K29737933","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)N[C@H](C)c4ccccc4)O[C@@H]3CO)c2c1","inchi_key":"ALLGXHRZPBERLG-IFWXUIPSSA-N","NameAliasMer":"BRD-K29737933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29745382","pert_iname":"BRD-K29745382","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C1=O","inchi_key":"WYNCONGFJQZCFS-OBWXTZQISA-N","NameAliasMer":"BRD-K29745382","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29746329","pert_iname":"BRD-K29746329","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H](CO)N([C@@H]1C#N)C(=O)C1CC1","inchi_key":"NDTMOTIIGWPVNE-YPAWHYETSA-N","NameAliasMer":"BRD-K29746329","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29767311","pert_iname":"BRD-K29767311","canonical_smiles":"Clc1cccc(c1)c2nc(C#N)c(NCC=C)o2","inchi_key":"KQDGPRFEQAHIAC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2218783","chembl_id":"CHEMBL1551144","molregno":975028,"PubChem_ID":2218783,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K29767311","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29768655","pert_iname":"BRD-K29768655","canonical_smiles":"CC(C)C[C@@H]1COCc2cn(CC[C@H](Cc3ccccc3)C(=O)N1)nn2","inchi_key":"PJFGCUVPYCUKFQ-QZTJIDSGSA-N","NameAliasMer":"BRD-K29768655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29776425","pert_iname":"BRD-K29776425","canonical_smiles":"COc1cccc(NC(=O)N[C@H]2C=C[C@@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)O[C@@H]2CO)c1","inchi_key":"HIZAXMBYTZOIAT-KKUQBAQOSA-N","NameAliasMer":"BRD-K29776425","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29785053","pert_iname":"BRD-K29785053","canonical_smiles":"O[C@H]1COC[C@H]2O[C@@H](CC(=O)NCc3ccncn3)CC[C@@H]2N(C1)C(=O)Nc1ccccc1","inchi_key":"DCLGJFWUMIZFMI-MXEMCNAFSA-N","NameAliasMer":"BRD-K29785053","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29785890","pert_iname":"BRD-K29785890","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CNc3ccccc23)N1S(=O)(=O)c1ccccc1","inchi_key":"LAXPPDRCOQDHEG-YESZJQIVSA-N","NameAliasMer":"BRD-K29785890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29792001","pert_iname":"BRD-K29792001","canonical_smiles":"COc1ccc(NC(=O)Nc2cccc3C(=O)N(C[C@H](C)[C@H](CN(C)Cc4ccc5OCOc5c4)Oc23)[C@@H](C)CO)cc1","inchi_key":"QWIQMHSQTXUQBK-WURXVLGASA-N","NameAliasMer":"BRD-K29792001","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29794647","pert_iname":"BRD-K29794647","canonical_smiles":"COc1cccc(c1)c2cnc3O[C@H](CN(C)Cc4ccc(F)cc4)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2","inchi_key":"MLZMDCRGDXOEAW-OWOAZTCBSA-N","is_touchstone":0,"pubchem_cid":"54624442","NameAliasMer":"BRD-K29794647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29799191","pert_iname":"BRD-K29799191","canonical_smiles":"C/C=C/c1cnc2O[C@H](CN(C)Cc3cccc(c3)C(=O)O)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"FNIHZEFWPVWWQI-QSCGOKKNSA-N","NameAliasMer":"BRD-K29799191","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29802265","pert_iname":"BRD-K29802265","canonical_smiles":"CCN1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(c4)C(=O)N(C)C)c3=O)[C@H]12)C(=O)N(C)C","inchi_key":"QNTNHIANOHBUGN-MPJJRAAHSA-N","NameAliasMer":"BRD-K29802265","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29809218","pert_iname":"BRD-K29809218","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)N4CCCCC4)O[C@H]3CO)c2c1","inchi_key":"MRLAOALNSBFOMY-LUFCQUEKSA-N","NameAliasMer":"BRD-K29809218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29812154","pert_iname":"BRD-K29812154","canonical_smiles":"CCN(C[C@@H]1[C@H]([C@@H](CO)N1S(C)(=O)=O)c1ccccc1)C(=O)C1CC1","inchi_key":"JTJCLUDDQHVAKH-BRWVUGGUSA-N","NameAliasMer":"BRD-K29812154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29824954","pert_iname":"BRD-K29824954","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc(c2)C(=O)O)Oc3cc(C#CCC4CCCC4)ccc3S1(=O)=O","inchi_key":"DKZVPIDPIJUHTD-QFWOEDSFSA-N","is_touchstone":0,"pubchem_cid":"54618447","NameAliasMer":"BRD-K29824954","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29827452","pert_iname":"BRD-K29827452","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)C1CCCCC1","inchi_key":"FAIHTTLOGWXJOT-YJMBLLCNSA-N","NameAliasMer":"BRD-K29827452","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K29834680","pert_iname":"BRD-K29834680","canonical_smiles":"CCC(=O)N(CC(C)C)C[C@@H]1[C@H]([C@H](CO)N1C(=O)C1CCC1)c1ccccc1","inchi_key":"WJFNXVHTYUOYSG-RZUBCFFCSA-N","NameAliasMer":"BRD-K29834680","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29890753","pert_iname":"BRD-K29890753","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc3ncc(C#CC(C)(C)O)cc3C1=O","inchi_key":"HVXCQDGXUZNQFT-AXHZCLLHSA-N","NameAliasMer":"BRD-K29890753","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29892351","pert_iname":"BRD-K29892351","canonical_smiles":"COCC(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)-c1ccncc1","inchi_key":"ZAUUIHFOYHZVES-LQWHRVPQSA-N","NameAliasMer":"BRD-K29892351","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K30015724","pert_iname":"BRD-K30015724","canonical_smiles":"Fc1ccccc1-c1ccc(cc1)[C@@H]1[C@H]2CN(Cc3ccccc3)C[C@@H]1N2","inchi_key":"YOBJBXSZBMQTLF-BKFWDETESA-N","NameAliasMer":"BRD-K30015724","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K30126976","pert_iname":"BRD-K30126976","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"OANCONKVZGQSHB-KIAQLKRMSA-N","is_touchstone":0,"pubchem_cid":"54615039","NameAliasMer":"BRD-K30126976","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K30151357","pert_iname":"BRD-K30151357","canonical_smiles":"CO[C@H](CN(C)Cc1ccc(cc1)-c1ccccn1)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"XSSRKRLNCLGOQF-RXYILKCJSA-N","NameAliasMer":"BRD-K30151357","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K30649361","pert_iname":"BRD-K30649361","canonical_smiles":"CCN(C[C@@H]1[C@H]([C@@H](CO)N1C(=O)CC)c1ccccc1)C(=O)c1cccc(F)c1","inchi_key":"IEPBIIJIEGXQRE-KCZVDYSFSA-N","NameAliasMer":"BRD-K30649361","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K30658064","pert_iname":"BRD-K30658064","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)c3ccccc3)OCc4cnnn4CCCC1=O","inchi_key":"YAZCQYURBLEIHO-SXDGJLEOSA-N","NameAliasMer":"BRD-K30658064","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30659453","pert_iname":"BRD-K30659453","canonical_smiles":"OC[C@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)CC2CC2)N1C(=O)c1cnccn1","inchi_key":"XBOTZEFHLHFOPH-AZUAARDMSA-N","NameAliasMer":"BRD-K30659453","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30684242","pert_iname":"BRD-K30684242","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc3OCOc3c2)O1","inchi_key":"QICYWJCDSALLPT-JYLXEMOASA-N","NameAliasMer":"BRD-K30684242","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30695296","pert_iname":"BRD-K30695296","canonical_smiles":"COCCNC(=O)c1cc2CN([C@@H](CCO)c2c(n1)c3cccc(c3)c4cccc(F)c4)S(=O)C(C)(C)C","inchi_key":"RYACMGXBLHGDBX-RAMHPWKZSA-N","NameAliasMer":"BRD-K30695296","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30697829","pert_iname":"BRD-K30697829","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@@H]2N(C1)C(=O)c1ccc(F)cc1","inchi_key":"HWBWJNULPIZKLY-IVAOSVALSA-N","NameAliasMer":"BRD-K30697829","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30704475","pert_iname":"BRD-K30704475","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C1=O","inchi_key":"VOMUYBKWHUZOKW-DGIFUFQNSA-N","is_touchstone":0,"pubchem_cid":"44492451","chembl_id":"CHEMBL1880923","molregno":1221494,"PubChem_ID":44492451,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K30704475","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30706668","pert_iname":"BRD-K30706668","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccc(cc3)-c3ccccn3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"DHPIXDXHWYRYQT-GQIGMWPISA-N","NameAliasMer":"BRD-K30706668","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K30715463","pert_iname":"BRD-K30715463","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)S(=O)(=O)c1ccccc1","inchi_key":"VZUXFTGZMHEPAS-GPXNEJASSA-N","NameAliasMer":"BRD-K30715463","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K30723822","pert_iname":"BRD-K30723822","canonical_smiles":"C[C@@H](O)C#Cc1cnc2O[C@H](CN(C)CC3CCOCC3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"AEYCXANGZGGWKX-ISJRUSPKSA-N","NameAliasMer":"BRD-K30723822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30724479","pert_iname":"BRD-K30724479","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@H]1[C@H](CO)N([C@@H]1C#N)C(=O)NC1CCCCC1","inchi_key":"UEJLJRRJJUOYFY-TZRRMPRUSA-N","NameAliasMer":"BRD-K30724479","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30726719","pert_iname":"BRD-K30726719","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"PXCLLIDWELYOMM-DKGMKSHISA-N","NameAliasMer":"BRD-K30726719","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30737452","pert_iname":"BRD-K30737452","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)NCc3ccc(F)cc3)CC[C@H]2N(C1)C(=O)c1cnccn1","inchi_key":"AVCDQRNGDYLZTC-MMKMLUHNSA-N","NameAliasMer":"BRD-K30737452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30738885","pert_iname":"BRD-K30738885","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccn2)Oc3ncc(C#CC4(O)CCCC4)cc3C1=O","inchi_key":"UQYDBQHFUBHFMT-WATLYSKOSA-N","NameAliasMer":"BRD-K30738885","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30750630","pert_iname":"BRD-K30750630","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@H](C)N(C)C[C@H]1C","inchi_key":"AKULYVRZEMKLJR-SYJLOODJSA-N","NameAliasMer":"BRD-K30750630","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30752405","pert_iname":"BRD-K30752405","canonical_smiles":"CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"VKCFDPYGFDYBIC-JXQFQVJHSA-N","NameAliasMer":"BRD-K30752405","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K30758351","pert_iname":"BRD-K30758351","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(O)=O)O[C@@H]2COc2ccc(NC(=O)c3ccc(Cl)cc3)cc2C1=O","inchi_key":"SDVZNQMNQVCLRJ-ILZDJORESA-N","NameAliasMer":"BRD-K30758351","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30760376","pert_iname":"BRD-K30760376","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4cc(OC)cc(OC)c4)C[C@]33CCN(CC3)C(=O)Nc3c(C)noc3C)n(C)c2c1","inchi_key":"AXFMTINWSJJMCX-NDEPHWFRSA-N","NameAliasMer":"BRD-K30760376","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K30781400","pert_iname":"BRD-K30781400","canonical_smiles":"Cc1c(n2ccccc2[n+]1C)C(O)(c1ccccc1)c1ccccc1","inchi_key":"HCXOEMCJMXYNEF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46930976","chembl_id":"CHEMBL1314112","molregno":737996,"PubChem_ID":46930976,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K30781400","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30781800","pert_iname":"BRD-K30781800","canonical_smiles":"COCCNC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@@H](CO)O1","inchi_key":"ZSBYESKXZOGBOW-HRWHDRTOSA-N","NameAliasMer":"BRD-K30781800","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30785989","pert_iname":"BRD-K30785989","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"SHOKCNHESYLQAS-UMQWNRPGSA-N","NameAliasMer":"BRD-K30785989","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30794866","pert_iname":"BRD-K30794866","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCc3ccc4OCOc4c3)O[C@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"JZWHDUCFLDKMHA-AIUHUKMKSA-N","NameAliasMer":"BRD-K30794866","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30795336","pert_iname":"BRD-K30795336","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](CN(C)Cc4ccc(cc4)C(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)Cc3c2)cc1","inchi_key":"BWUBMXZZYOWTMV-VDZJOXJSSA-N","is_touchstone":0,"pubchem_cid":"44501884","chembl_id":"CHEMBL2136184","molregno":1408135,"PubChem_ID":44501884,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K30795336","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30797133","pert_iname":"BRD-K30797133","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2","inchi_key":"HLSMAPUQSFTYPM-SKWUIDRYSA-N","NameAliasMer":"BRD-K30797133","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30802967","pert_iname":"BRD-K30802967","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N(C[C@H]2C)[C@@H](C)CO","inchi_key":"ZVGZXOHQIINXMB-PBDKAQRYSA-N","is_touchstone":0,"pubchem_cid":"44491342","NameAliasMer":"BRD-K30802967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30803694","pert_iname":"BRD-K30803694","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4OCOc4c3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"KBKSWHGSXCIXAL-VXLXPWSCSA-N","NameAliasMer":"BRD-K30803694","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30804015","pert_iname":"BRD-K30804015","canonical_smiles":"CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F","inchi_key":"BQNYQKAQOAPYER-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44237404","chembl_id":"CHEMBL1718444","molregno":1099175,"PubChem_ID":44237404,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K30804015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30820123","pert_iname":"BRD-K30820123","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc2N(C)[C@@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)CN1CCOCC1","inchi_key":"IJBFXWDDXVRANN-WSHBGFIESA-N","NameAliasMer":"BRD-K30820123","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30822915","pert_iname":"BRD-K30822915","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)N[C@H](C)c4ccccc4)O[C@@H]3CO)c2c1","inchi_key":"ALLGXHRZPBERLG-ICPKNLHRSA-N","NameAliasMer":"BRD-K30822915","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30836161","pert_iname":"BRD-K30836161","canonical_smiles":"FC(F)C(=O)Nc1sc2CNCCc2c1-c1nc2ccccc2s1","inchi_key":"NRYSIYZIRHQJSQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338853","NameAliasMer":"BRD-K30836161","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30836174","pert_iname":"BRD-K30836174","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)CN1CCOCC1","inchi_key":"UGPRBZOFAYTTOL-KHCICDEESA-N","NameAliasMer":"BRD-K30836174","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30837577","pert_iname":"BRD-K30837577","canonical_smiles":"C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1","inchi_key":"QYSMODXJNCJWNA-QNBQWMASSA-N","is_touchstone":0,"pubchem_cid":"54657537","NameAliasMer":"BRD-K30837577","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30842998","pert_iname":"BRD-K30842998","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)c1ccccn1)c1ccc(cc1)C1=CCCC1","inchi_key":"CFRKMVJAZIMEFW-QZNHQXDQSA-N","NameAliasMer":"BRD-K30842998","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30851490","pert_iname":"BRD-K30851490","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H]3O[C@@H](CC(=O)N4CCc5ccccc5C4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"HUCZTLCWVGQLCW-VTZPFEBOSA-N","NameAliasMer":"BRD-K30851490","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30854557","pert_iname":"BRD-K30854557","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc4ccc(NS(=O)(=O)C)cc4CC1=O","inchi_key":"PFQWGWQENUDDJX-SEXOINJZSA-N","NameAliasMer":"BRD-K30854557","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30855709","pert_iname":"BRD-K30855709","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCN(CC2)c2ccccc2)O[C@@H]1CO","inchi_key":"ADNYLXRIKBBTKJ-HSALFYBXSA-N","NameAliasMer":"BRD-K30855709","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30857073","pert_iname":"BRD-K30857073","canonical_smiles":"CC(C)(O)C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@@H]12)S(C)(=O)=O","inchi_key":"YEHATWKIPRQBPF-UFYCRDLUSA-N","NameAliasMer":"BRD-K30857073","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30857143","pert_iname":"BRD-K30857143","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(F)cc2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"KAJKYFHMOFZFFV-HHJKRLRDSA-N","NameAliasMer":"BRD-K30857143","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30860517","pert_iname":"BRD-K30860517","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3OC)ccc2OC[C@H](C)NC[C@@H]1C","inchi_key":"VZMYSNMKMPUTCO-PNLZDCPESA-N","NameAliasMer":"BRD-K30860517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30882656","pert_iname":"BRD-K30882656","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"SWAMQWMVKYBBNH-LGVUCKNBSA-N","NameAliasMer":"BRD-K30882656","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30883461","pert_iname":"BRD-K30883461","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CN(C3)S(=O)(=O)c3cccc(C)c3)n(C)c2c1","inchi_key":"CBABKMAMAPWWJY-LJQANCHMSA-N","is_touchstone":0,"pubchem_cid":"60190244","NameAliasMer":"BRD-K30883461","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30891382","pert_iname":"BRD-K30891382","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)N5CCN(C)CC5)O[C@@H]4CO)c3c2)cc1","inchi_key":"OQZDFPDHTDCUCP-LFSKCEFNSA-N","NameAliasMer":"BRD-K30891382","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30910503","pert_iname":"BRD-K30910503","canonical_smiles":"OC[C@H]1[C@@H]2[C@@H](CNc3ccccc23)N1C(=O)C1CCCCC1","inchi_key":"DDEWGOFSYXTMLX-IKGGRYGDSA-N","NameAliasMer":"BRD-K30910503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30912278","pert_iname":"BRD-K30912278","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCN(C)C)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"IEBNCDQMHLDDBS-YPCDYVTLSA-N","NameAliasMer":"BRD-K30912278","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30934140","pert_iname":"BRD-K30934140","canonical_smiles":"CCc1cnc(s1)N1[C@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"IQRVCTXELZIWDH-NJYVYQBISA-N","NameAliasMer":"BRD-K30934140","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30934336","pert_iname":"BRD-K30934336","canonical_smiles":"COCC(=O)NC[C@H]1[C@H]([C@H](CO)N1C(=O)C1CC1)c1ccc(cc1)C1=CCCC1","inchi_key":"QFILKHAMRPHMJJ-JAXLGGSGSA-N","is_touchstone":0,"pubchem_cid":"54651292","NameAliasMer":"BRD-K30934336","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30934390","pert_iname":"BRD-K30934390","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"YZTWEKNKNNRJIX-ZGQJUUMOSA-N","is_touchstone":0,"pubchem_cid":"44618659","NameAliasMer":"BRD-K30934390","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30935394","pert_iname":"BRD-K30935394","canonical_smiles":"CNC[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO)c3ccccc3F","inchi_key":"DTSMYPYKMZUDTF-SXGZJXTBSA-N","is_touchstone":0,"pubchem_cid":"54619491","NameAliasMer":"BRD-K30935394","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30936057","pert_iname":"BRD-K30936057","canonical_smiles":"OC[C@H]1[C@@H]([C@@H](CNC(=O)c2ccccn2)N1Cc1cccnc1)c1ccccc1","inchi_key":"SYVBQOCIBBMOLP-BHIFYINESA-N","NameAliasMer":"BRD-K30936057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30937833","pert_iname":"BRD-K30937833","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)OCc3cnnn3CCCC1=O","inchi_key":"AYVSZOBZIZEFEA-XQBPLPMBSA-N","NameAliasMer":"BRD-K30937833","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30940328","pert_iname":"BRD-K30940328","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)N(C)C)cc1","inchi_key":"IYJPIDGCXVWPNR-QXFFIUSXSA-N","NameAliasMer":"BRD-K30940328","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30941218","pert_iname":"BRD-K30941218","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2Oc3c(cccc3C(=O)N(C[C@@H]2C)[C@H](C)CO)N(C)C","inchi_key":"OMQHFJKBCUHLTI-IXFSTUDKSA-N","NameAliasMer":"BRD-K30941218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30953566","pert_iname":"BRD-K30953566","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccc1F","inchi_key":"IESMZGXEKVWDTA-MHPIHPPYSA-N","NameAliasMer":"BRD-K30953566","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30954716","pert_iname":"BRD-K30954716","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@H]1[C@@H](CO)N[C@@H]1C#N","inchi_key":"BGJLKNVJWQWPQD-JFIYKMOQSA-N","NameAliasMer":"BRD-K30954716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30958256","pert_iname":"BRD-K30958256","canonical_smiles":"COc1cc(CN2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(C=Cc3ccccc3)cc2)cc(OC)c1","inchi_key":"IDJJNZCYLDKCGS-IHNBWXGYSA-N","NameAliasMer":"BRD-K30958256","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30958640","pert_iname":"BRD-K30958640","canonical_smiles":"CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)COc2c3ccoc3cc4oc(=O)ccc24","inchi_key":"VCJBNRNRYLKSGX-OOBAEQHESA-N","is_touchstone":0,"pubchem_cid":"23958168","NameAliasMer":"BRD-K30958640","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30962405","pert_iname":"BRD-K30962405","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)S(=O)(=O)c3ccccc3)[C@@H](C)CN([C@H](C)CO)C(=O)Cc2c1","inchi_key":"HGWAOVZJNBZMAA-DFIYOIEZSA-N","NameAliasMer":"BRD-K30962405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31000214","pert_iname":"BRD-K31000214","canonical_smiles":"OC[C@H]1[C@H]([C@H](C#N)N1C(=O)C1CCCC1)c1ccccc1","inchi_key":"RUNWFOIXOHBRTB-JYJNAYRXSA-N","NameAliasMer":"BRD-K31000214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31027517","pert_iname":"BRD-K31027517","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"RRCKKFPVDDPSKT-QFUCXCTJSA-N","NameAliasMer":"BRD-K31027517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31028119","pert_iname":"BRD-K31028119","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2nccs2)CC[C@H]1NC(=O)CCN1CCCCC1","inchi_key":"IZCYNDJXNVTGPG-ARFHVFGLSA-N","NameAliasMer":"BRD-K31028119","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31030218","pert_iname":"BRD-K31030218","canonical_smiles":"CCCCc1oc2ccccc2c1C(=O)c3ccc(O)cc3","inchi_key":"ZHGKQUXXASLVQQ-UHFFFAOYSA-N","NameAliasMer":"BRD-K31030218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31036503","pert_iname":"BRD-K31036503","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cncnc2)Oc3cc(C#CC4CCCC4)ccc3S1(=O)=O","inchi_key":"GVDJVSBPXRZCOM-WOVHNISZSA-N","NameAliasMer":"BRD-K31036503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31039264","pert_iname":"BRD-K31039264","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCc3cn(CCCC1=O)nn3","inchi_key":"KNHKBBCFGVHHOP-UEXGIBASSA-N","NameAliasMer":"BRD-K31039264","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31042078","pert_iname":"BRD-K31042078","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2c(C)noc2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"LBGXIXNVJUEMSO-ASHZAFPQSA-N","NameAliasMer":"BRD-K31042078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31042955","pert_iname":"BRD-K31042955","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"DGSOXKKLHVIDDH-KCOOYEKVSA-N","NameAliasMer":"BRD-K31042955","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31045868","pert_iname":"BRD-K31045868","canonical_smiles":"COc1ccccc1NC(=O)N(C)C[C@@H]2OCc3cn(CCCC(=O)N(C[C@H]2C)[C@H](C)CO)nn3","inchi_key":"ZODITPIVHHGZAH-HMFYCAOWSA-N","NameAliasMer":"BRD-K31045868","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31060354","pert_iname":"BRD-K31060354","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@@H](CC(=O)N(C)C[C@H]1O2)c1ccccc1)C#N","inchi_key":"DIIJYNJFSHJSFY-VHCQPULKSA-N","NameAliasMer":"BRD-K31060354","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31067719","pert_iname":"BRD-K31067719","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@@H](C)NC[C@H]1C","inchi_key":"WJKSFTDVZIMVMK-MCFFVMPBSA-N","NameAliasMer":"BRD-K31067719","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31088139","pert_iname":"BRD-K31088139","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc4c(NS(=O)(=O)C)cccc4C1=O","inchi_key":"ZCTHAUMPHRHCFX-MPCDZSKCSA-N","NameAliasMer":"BRD-K31088139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31096204","pert_iname":"BRD-K31096204","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"UDLZIJJYMLYVSF-BPYKYCOYSA-N","is_touchstone":0,"pubchem_cid":"54618652","NameAliasMer":"BRD-K31096204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31099173","pert_iname":"BRD-K31099173","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2ccc(F)cc2)CC[C@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1","inchi_key":"ONEMPWMAPHHZJV-AHRSYUTCSA-N","NameAliasMer":"BRD-K31099173","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31103241","pert_iname":"BRD-K31103241","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1cccc(c1)C#N)C(=O)NCCc1ccncc1","inchi_key":"VJIZUSRNHDZCJF-IPKWWJLYSA-N","NameAliasMer":"BRD-K31103241","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31108633","pert_iname":"BRD-K31108633","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@@H](CO)O1","inchi_key":"ZSBYESKXZOGBOW-QYDULMRYSA-N","NameAliasMer":"BRD-K31108633","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31112909","pert_iname":"BRD-K31112909","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2ccc(F)cc2)c1","inchi_key":"DLQPGZNWCDDUSB-NXMSCROESA-N","is_touchstone":0,"pubchem_cid":"54632197","NameAliasMer":"BRD-K31112909","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31122916","pert_iname":"BRD-K31122916","canonical_smiles":"CC(C)NC(=O)N1[C@H]2Cn3c(ccc(-c4cccc(c4)C(=O)N(C)C)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(O)=O","inchi_key":"HBVVCYLQQFLTLW-MJUUVYJYSA-N","NameAliasMer":"BRD-K31122916","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31126514","pert_iname":"BRD-K31126514","canonical_smiles":"CC(C)NC(=O)N1[C@@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)C#CC1CCCCC1","inchi_key":"FHQNTJUBGIRGFL-BHIFYINESA-N","NameAliasMer":"BRD-K31126514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31129604","pert_iname":"BRD-K31129604","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(C1)C(=O)CC1CC1)C(=O)c1cccc(F)c1","inchi_key":"ZPEKBTGYWQYABR-JOCHJYFZSA-N","NameAliasMer":"BRD-K31129604","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31138070","pert_iname":"BRD-K31138070","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)CCN4CCOCC4)cc3C1=O","inchi_key":"FBDVMTHRQHSDLA-DQCZWYHMSA-N","NameAliasMer":"BRD-K31138070","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31142225","pert_iname":"BRD-K31142225","canonical_smiles":"CCCNC(=O)N1CC[C@@]2(CC1)CN([C@H](CO)c1c2c2ccc(OC)cc2n1C)C(=O)CC1CC1","inchi_key":"LOZLRLJAQRKGRP-JOCHJYFZSA-N","NameAliasMer":"BRD-K31142225","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31147195","pert_iname":"BRD-K31147195","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)OCc3cnnn3CCCC1=O","inchi_key":"RMZGJSLXUIRDMP-QMTMVMCOSA-N","NameAliasMer":"BRD-K31147195","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31147434","pert_iname":"BRD-K31147434","canonical_smiles":"CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"UIWWHFNWICLZIF-YGKZAACZSA-N","NameAliasMer":"BRD-K31147434","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31158126","pert_iname":"BRD-K31158126","canonical_smiles":"Fc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)C1CC1","inchi_key":"RJDMMVWENDWXNN-ACDBMABISA-N","NameAliasMer":"BRD-K31158126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31160185","pert_iname":"BRD-K31160185","canonical_smiles":"COc1ccc(CNC(=O)N(C)C[C@@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"BRMWAKMKOMKLLH-ZRLASMASSA-N","NameAliasMer":"BRD-K31160185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31163805","pert_iname":"BRD-K31163805","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)C1CCOCC1","inchi_key":"NPOMWXYRXNIYSA-HYFFOGBASA-N","NameAliasMer":"BRD-K31163805","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31175437","pert_iname":"BRD-K31175437","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"LFSFSXVVLAKPPY-WRZBRUQPSA-N","is_touchstone":0,"pubchem_cid":"54615102","NameAliasMer":"BRD-K31175437","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31183432","pert_iname":"BRD-K31183432","canonical_smiles":"C[C@@H](NC(=O)[C@H]1N[C@@H]2[C@@H](Cn3c2ccc(C2=CCCC2)c3=O)[C@@H]1CO)c1ccccc1","inchi_key":"DEERBQNZFWMEPS-GKOPTACNSA-N","NameAliasMer":"BRD-K31183432","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31194232","pert_iname":"BRD-K31194232","canonical_smiles":"CCCNC(=O)N1CC2(C1)[C@H]([C@@H](CO)N2Cc1ccccn1)c1ccccc1","inchi_key":"YGYMJHANAHVBIU-UXHICEINSA-N","NameAliasMer":"BRD-K31194232","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31207674","pert_iname":"BRD-K31207674","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C","inchi_key":"OXAYHDRNXZXDOZ-OVMXQCPESA-N","NameAliasMer":"BRD-K31207674","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31220088","pert_iname":"BRD-K31220088","canonical_smiles":"OC[C@@H]1[C@@H]([C@H](C#N)N1C(=O)c1ccc2OCOc2c1)c1ccccc1","inchi_key":"NUSFKYNBTAYYBW-HDMKZQKVSA-N","NameAliasMer":"BRD-K31220088","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31230167","pert_iname":"BRD-K31230167","canonical_smiles":"COC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(N)cc23)[C@H](CO)O1","inchi_key":"HQNYHUFQGPMYGV-YARBFKLUSA-N","NameAliasMer":"BRD-K31230167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31248348","pert_iname":"BRD-K31248348","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","inchi_key":"WQZORWGHLUMPIH-OSWQYVSFSA-N","NameAliasMer":"BRD-K31248348","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31251993","pert_iname":"BRD-K31251993","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2CC1=O","inchi_key":"HZSXZCOBWRAVOF-QZMQVMSPSA-N","NameAliasMer":"BRD-K31251993","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31260488","pert_iname":"BRD-K31260488","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@@H](C)Oc4ccc(NC(=O)c5ccncc5)cc4C1=O","inchi_key":"UHIMEEWAODCTDO-LJSYMCSVSA-N","is_touchstone":0,"pubchem_cid":"44485125","NameAliasMer":"BRD-K31260488","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31262969","pert_iname":"BRD-K31262969","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)[C@@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-QXPVWKFPSA-N","NameAliasMer":"BRD-K31262969","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31274539","pert_iname":"BRD-K31274539","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)S(C)(=O)=O","inchi_key":"JNKDYHRRCBXFIQ-QETUJUTGSA-N","NameAliasMer":"BRD-K31274539","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31284555","pert_iname":"BRD-K31284555","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)C)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"UZINPKAPIFGTKL-PMAPCBKXSA-N","NameAliasMer":"BRD-K31284555","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K31378663","pert_iname":"BRD-K31378663","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)CN(C)C)cc34)[C@H](CO)O2","inchi_key":"YCZDHCVCWSKGTE-JJYQKYQYSA-N","NameAliasMer":"BRD-K31378663","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K31387465","pert_iname":"BRD-K31387465","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)NC1CCCC1","inchi_key":"VNKVSVFDGMBXSL-QNWVGRARSA-N","NameAliasMer":"BRD-K31387465","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K31415071","pert_iname":"BRD-K31415071","canonical_smiles":"O[C@H]1COC[C@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]2N(C1)C(=O)c1ccccc1","inchi_key":"AMMWEOQELITDAS-BXXSPATCSA-N","NameAliasMer":"BRD-K31415071","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K31422806","pert_iname":"BRD-K31422806","canonical_smiles":"CN1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]12)C(=O)NC1Cc2ccccc2C1","inchi_key":"DWBOFDUJFWPQPT-CJTFWIGWSA-N","NameAliasMer":"BRD-K31422806","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K31439714","pert_iname":"BRD-K31439714","canonical_smiles":"C/C=C/c1ccc2c(O[C@@H](CN(C)C(=O)Cc3cccnc3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"JSQMQZOUAVKGAV-LTKLHKGWSA-N","NameAliasMer":"BRD-K31439714","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K31449336","pert_iname":"BRD-K31449336","canonical_smiles":"COc1cccc(c1)c2cccc(c2)c3nc(cc4CN([C@H](CCO)c43)S(=O)C(C)(C)C)C(=O)NCCCN5CCOCC5","inchi_key":"NZSCNZRATUWXGR-RMCGNSPKSA-N","NameAliasMer":"BRD-K31449336","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K31462841","pert_iname":"BRD-K31462841","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)NC3CCC3)O[C@@H]2CO)cc1","inchi_key":"OPNJNCHASNUPJL-KZNAEPCWSA-N","NameAliasMer":"BRD-K31462841","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31479060","pert_iname":"BRD-K31479060","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)C[C@@H](OC)[C@@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"KBGVHZBKJITMSF-BCLDRZJSSA-N","NameAliasMer":"BRD-K31479060","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31485493","pert_iname":"BRD-K31485493","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)CC3CCCCC3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"LVWPDIFFHCBIRV-GURVGDRESA-N","NameAliasMer":"BRD-K31485493","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31487013","pert_iname":"BRD-K31487013","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"YEGLVGBFCXLPBD-UMEGOILYSA-N","NameAliasMer":"BRD-K31487013","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31487236","pert_iname":"BRD-K31487236","canonical_smiles":"COc1ccc(C[C@@H]2CCn3cc(COC[C@H](Cc4ccccc4)NC2=O)nn3)cc1","inchi_key":"DGLSYQHHAPLUOV-SFTDATJTSA-N","NameAliasMer":"BRD-K31487236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31487253","pert_iname":"BRD-K31487253","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)C2CCCCC2)O[C@H]1CO","inchi_key":"HBWIVVUPODMQBV-IPJJNNNSSA-N","NameAliasMer":"BRD-K31487253","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31494307","pert_iname":"BRD-K31494307","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"AAENOGRDWGDRJO-YHGPEZAFSA-N","NameAliasMer":"BRD-K31494307","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K31545458","pert_iname":"BRD-K31545458","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO","inchi_key":"LFPPDYCBOCBVHR-XYJFISCASA-N","NameAliasMer":"BRD-K31545458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31553917","pert_iname":"BRD-K31553917","canonical_smiles":"CC(C)c1ccc(cc1)n2nnnc2SCc3nc(N)nc(N)n3","inchi_key":"HIXFBQMTPPZSPM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"17562110","chembl_id":"CHEMBL1475821","molregno":899705,"PubChem_ID":17562110,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K31553917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31556224","pert_iname":"BRD-K31556224","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"SUQCIPRCFCPKOO-SFIFTMJASA-N","NameAliasMer":"BRD-K31556224","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31558029","pert_iname":"BRD-K31558029","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)c1cnccn1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"GBNDAOCBOQNOMP-KJUKYORFSA-N","NameAliasMer":"BRD-K31558029","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31559406","pert_iname":"BRD-K31559406","canonical_smiles":"CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"JAWXPOQCFIAERV-LVCYWYKZSA-N","NameAliasMer":"BRD-K31559406","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31561199","pert_iname":"BRD-K31561199","canonical_smiles":"CC(C)c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CC3)[C@H](CO)O2)nn1","inchi_key":"TWVDNKQJDYICCW-LZWOXQAQSA-N","NameAliasMer":"BRD-K31561199","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31562577","pert_iname":"BRD-K31562577","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc3ccc(cc3CC1=O)N(C)C","inchi_key":"DBSYKIYQIPSYHN-UMEGOILYSA-N","is_touchstone":0,"pubchem_cid":"44503931","NameAliasMer":"BRD-K31562577","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31566137","pert_iname":"BRD-K31566137","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@H]2N(C1)C(=O)c1ccc(F)cc1","inchi_key":"HWBWJNULPIZKLY-BURNTYAHSA-N","NameAliasMer":"BRD-K31566137","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31569005","pert_iname":"BRD-K31569005","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"DTQFALQSFDATTM-FVJLSDCUSA-N","NameAliasMer":"BRD-K31569005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31575862","pert_iname":"BRD-K31575862","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)C[C@@H](OC)[C@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"KKWAEGUSNQIREC-WROXGLCASA-N","NameAliasMer":"BRD-K31575862","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K31600199","pert_iname":"BRD-K31600199","canonical_smiles":"Cc1ccc2nc(NC3=NC4=C(C(=O)CCC4)C4(CCCC4)N3)oc2c1","inchi_key":"ROBCWOKJNCDQED-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"56643194","chembl_id":"CHEMBL3193459","molregno":1682750,"PubChem_ID":56643194,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K31600199","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31610599","pert_iname":"BRD-K31610599","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)Nc3cn(C)nc3C)O[C@H]2COc2ccc(NC(=O)c3cccc(F)c3)cc2C1=O","inchi_key":"LLFGMIFPADLUOD-ZWSUVBHBSA-N","NameAliasMer":"BRD-K31610599","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31613395","pert_iname":"BRD-K31613395","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(OC)c3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"NFEVTECKVPPYCJ-JVAFGIKQSA-N","NameAliasMer":"BRD-K31613395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31618614","pert_iname":"BRD-K31618614","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]2COc2ccc(NC(=O)c3cccc(F)c3)cc2C1=O","inchi_key":"BSKZHQCAOYVBFU-VXQMPNGUSA-N","NameAliasMer":"BRD-K31618614","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31621670","pert_iname":"BRD-K31621670","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)Cc1ccccc1","inchi_key":"QLTLHCXYXFRUOC-MVERNJQCSA-N","NameAliasMer":"BRD-K31621670","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31633278","pert_iname":"BRD-K31633278","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)C[C@]31CCN(Cc2cccnc2)CC1","inchi_key":"DHJIUPKAKMQMKH-QHCPKHFHSA-N","NameAliasMer":"BRD-K31633278","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31635696","pert_iname":"BRD-K31635696","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(Cc4ccncc4)CC3)C(=O)CN3CCOCC3)n(C)c2c1","inchi_key":"WQLAOOWGOFCETA-SANMLTNESA-N","NameAliasMer":"BRD-K31635696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31641287","pert_iname":"BRD-K31641287","canonical_smiles":"CN1[C@H]2CC[C@H](CC(O)=O)O[C@H]2COc2ccc(NC(=O)c3ccc(Cl)cc3)cc2C1=O","inchi_key":"SDVZNQMNQVCLRJ-KPFFTGBYSA-N","NameAliasMer":"BRD-K31641287","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31647448","pert_iname":"BRD-K31647448","canonical_smiles":"CCC(=O)N1[C@H](CO)[C@H]([C@@H]1CN(C(C)C)S(C)(=O)=O)c1ccccc1","inchi_key":"XIPGPWYGMVQVNH-JZXOWHBKSA-N","NameAliasMer":"BRD-K31647448","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31671785","pert_iname":"BRD-K31671785","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCC2CCCCC2)O[C@H]1CO","inchi_key":"VHNINRJVEBHVBF-ZACQAIPSSA-N","NameAliasMer":"BRD-K31671785","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31678340","pert_iname":"BRD-K31678340","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(ccc1N[C@@H]2CO)C#Cc1ccc(F)cc1","inchi_key":"ZFXNPHKQAQZOJC-RNJDCESWSA-N","NameAliasMer":"BRD-K31678340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31680744","pert_iname":"BRD-K31680744","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cccnc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"UAPJRYKULVRBJS-FEGXGRLVSA-N","NameAliasMer":"BRD-K31680744","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31682048","pert_iname":"BRD-K31682048","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@H](C)NC[C@H]1C)NS(=O)(=O)c1cccc(Cl)c1","inchi_key":"PSXVKIUCJIMJLV-ZMPRRUGASA-N","NameAliasMer":"BRD-K31682048","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31688005","pert_iname":"BRD-K31688005","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O","inchi_key":"YRAOJEGTHQJVGH-MNGFJMBLSA-N","is_touchstone":0,"pubchem_cid":"44488210","NameAliasMer":"BRD-K31688005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31695944","pert_iname":"BRD-K31695944","canonical_smiles":"OC[C@@H]1Nc2ccc(Br)cc2[C@H]2[C@@H]1CCN2C(=O)C1CCCC1","inchi_key":"FHPYUOXHERBYNW-XOKHGSTOSA-N","is_touchstone":0,"pubchem_cid":"60187853","chembl_id":"CHEMBL3560548","molregno":1942299,"PubChem_ID":60187853,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K31695944","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31697605","pert_iname":"BRD-K31697605","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"XQVZVPLVZQHPJK-ZAUAPEEVSA-N","is_touchstone":0,"pubchem_cid":"54615024","NameAliasMer":"BRD-K31697605","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31703908","pert_iname":"BRD-K31703908","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Cc4ccncc4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"XWECZACFMCVSEP-QYSLXRHESA-N","NameAliasMer":"BRD-K31703908","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31704218","pert_iname":"BRD-K31704218","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)c3ccccc3)OCc4cnnn4CCCC1=O","inchi_key":"YAZCQYURBLEIHO-IWHLBADBSA-N","NameAliasMer":"BRD-K31704218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31705167","pert_iname":"BRD-K31705167","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)C2CC2)CC[C@H]1NC(=O)Nc1cc(F)ccc1F","inchi_key":"HBSXUOUHADHDTK-OGWOLHLISA-N","NameAliasMer":"BRD-K31705167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31706415","pert_iname":"BRD-K31706415","canonical_smiles":"COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6C(=O)c7cccc8cccc6c78","inchi_key":"GXOHVFDPSWVPKP-WXDSMJSUSA-N","is_touchstone":0,"pubchem_cid":"23748696","NameAliasMer":"BRD-K31706415","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31716313","pert_iname":"BRD-K31716313","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccccc2OC)C[C@H]1C","inchi_key":"ZMJDYVBEASXUEV-UYXZNNOOSA-N","NameAliasMer":"BRD-K31716313","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31720784","pert_iname":"BRD-K31720784","canonical_smiles":"CCN1[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)NCc1ccc(F)cc1","inchi_key":"YKOAUFLNNKQPQT-GATIMQMVSA-N","NameAliasMer":"BRD-K31720784","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31746020","pert_iname":"BRD-K31746020","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"SWAMQWMVKYBBNH-IZVMNLJQSA-N","NameAliasMer":"BRD-K31746020","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31749518","pert_iname":"BRD-K31749518","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"XHAFUOMMLFRIKJ-JXQFQVJHSA-N","is_touchstone":0,"pubchem_cid":"54628093","NameAliasMer":"BRD-K31749518","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31752292","pert_iname":"BRD-K31752292","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@@H](C)CO)N(C)C","inchi_key":"RCIJUMNSSGEJFF-XGHQBKJUSA-N","NameAliasMer":"BRD-K31752292","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31754360","pert_iname":"BRD-K31754360","canonical_smiles":"Cc1cc(ccc1F)S(=O)(=O)NCC(=O)O","inchi_key":"AEHCUJFRMRNWTB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"701150","chembl_id":"CHEMBL2358390","molregno":1535579,"PubChem_ID":701150,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K31754360","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31755488","pert_iname":"BRD-K31755488","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4c(cccc4C1=O)N(C)C","inchi_key":"QJCPDZQSNHMPQE-QFWOEDSFSA-N","NameAliasMer":"BRD-K31755488","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31757099","pert_iname":"BRD-K31757099","canonical_smiles":"CCC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)-c1ccc(cc1)C#N","inchi_key":"DEKGAOOYVBFWKT-MIZPHKNDSA-N","NameAliasMer":"BRD-K31757099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31765411","pert_iname":"BRD-K31765411","canonical_smiles":"COCC(=O)N1[C@H](CO)[C@H]2[C@@H]1CN(C(=O)Nc1cc(F)ccc1F)c1ccccc21","inchi_key":"VUMKAXCAFCSXAP-NLWGTHIKSA-N","NameAliasMer":"BRD-K31765411","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31770065","pert_iname":"BRD-K31770065","canonical_smiles":"CCCNC(=O)N1C[C@]2(CCN(CC2)C(=O)Nc2cccc(F)c2)c2c([C@@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"SVIBUUHZBFMTOL-DEOSSOPVSA-N","NameAliasMer":"BRD-K31770065","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31774852","pert_iname":"BRD-K31774852","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)NC3CCC3)O[C@H]2CO)cc1","inchi_key":"OPNJNCHASNUPJL-BZSNNMDCSA-N","NameAliasMer":"BRD-K31774852","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31784555","pert_iname":"BRD-K31784555","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@@H](CCN)O[C@@H]1CO","inchi_key":"FUQFZQORNFVFMN-NILFDRSVSA-N","NameAliasMer":"BRD-K31784555","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31786211","pert_iname":"BRD-K31786211","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3OCOc3c2)Oc4cc(ccc4S1(=O)=O)c5ccccc5","inchi_key":"YBZIDMTZSSULOY-DVHCVUMVSA-N","NameAliasMer":"BRD-K31786211","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31788208","pert_iname":"BRD-K31788208","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc4cn(CCCC1=O)nn4","inchi_key":"WYPGSQIBOYUSAK-BPYKYCOYSA-N","NameAliasMer":"BRD-K31788208","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31788299","pert_iname":"BRD-K31788299","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCCCC[C@H](C)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"PQVSIMSGGSSCRI-GMAGDTKFSA-N","is_touchstone":0,"pubchem_cid":"44485144","NameAliasMer":"BRD-K31788299","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31791559","pert_iname":"BRD-K31791559","canonical_smiles":"COc1cccc(c1)C(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"RKECGHSSKXUWCJ-KAGYGMCKSA-N","NameAliasMer":"BRD-K31791559","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31800869","pert_iname":"BRD-K31800869","canonical_smiles":"CN(C[C@H]1N[C@H](CO)[C@@H]1c1ccc(cc1)-c1cccnc1)C(=O)NC1CCCC1","inchi_key":"WDNBJCSFHKNLMI-YPAWHYETSA-N","is_touchstone":0,"pubchem_cid":"60182741","NameAliasMer":"BRD-K31800869","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31812348","pert_iname":"BRD-K31812348","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)C=C[C@H]1NC(=O)Nc1cc(F)ccc1F","inchi_key":"VZUMNNKKGVSTKF-LUQKVYGDSA-N","NameAliasMer":"BRD-K31812348","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31812476","pert_iname":"BRD-K31812476","canonical_smiles":"OC[C@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)C2CCCCC2)N1C(=O)c1cccnc1","inchi_key":"LLJZRPQVTFULKA-FCHUYYIVSA-N","NameAliasMer":"BRD-K31812476","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31815095","pert_iname":"BRD-K31815095","canonical_smiles":"CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1","inchi_key":"RQAOUBOGQGVTCU-FBBABVLZSA-N","NameAliasMer":"BRD-K31815095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31822300","pert_iname":"BRD-K31822300","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"JVILTGOVTWEXFK-LLIWRNBMSA-N","NameAliasMer":"BRD-K31822300","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31825071","pert_iname":"BRD-K31825071","canonical_smiles":"COCC#Cc1ccc2c(O[C@H](CN(C)Cc3ccccn3)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"XQGYHBQFJUCHTM-YOSAUDMPSA-N","NameAliasMer":"BRD-K31825071","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31826120","pert_iname":"BRD-K31826120","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"JZEVKSWSVNZKOH-INVAMZEASA-N","NameAliasMer":"BRD-K31826120","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31828306","pert_iname":"BRD-K31828306","canonical_smiles":"CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)Nc1ccc(cc1Cl)C(F)(F)F","inchi_key":"FLLMXFQHYNUDRR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138125","NameAliasMer":"BRD-K31828306","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31829694","pert_iname":"BRD-K31829694","canonical_smiles":"CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1cccnc1)C(=O)NCc1ccc2OCOc2c1","inchi_key":"JSQFWOWYOCZIMF-ACXULAKISA-N","is_touchstone":0,"pubchem_cid":"54649367","chembl_id":"CHEMBL3183442","molregno":1672733,"PubChem_ID":54649367,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K31829694","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31830316","pert_iname":"BRD-K31830316","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO","inchi_key":"YSHLOQAWMNLOEI-AKIFATBCSA-N","NameAliasMer":"BRD-K31830316","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31830662","pert_iname":"BRD-K31830662","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C(=O)CCCN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"AIBBTECRVWULHH-DOUCHOMGSA-N","NameAliasMer":"BRD-K31830662","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31841256","pert_iname":"BRD-K31841256","canonical_smiles":"Cc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)c(c1)[N+](=O)[O-]","inchi_key":"LKJBIEDLNAMERY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"295425","NameAliasMer":"BRD-K31841256","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31844452","pert_iname":"BRD-K31844452","canonical_smiles":"CCCNC(=O)N1C[C@@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"JRGGKERBHXAIAP-CQOQZXRMSA-N","is_touchstone":0,"pubchem_cid":"60189568","NameAliasMer":"BRD-K31844452","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K31856043","pert_iname":"BRD-K31856043","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3C1=O","inchi_key":"QAVYVNAGSVFDOJ-IKTKBOKFSA-N","is_touchstone":0,"pubchem_cid":"44506216","NameAliasMer":"BRD-K31856043","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K31869770","pert_iname":"BRD-K31869770","canonical_smiles":"OC[C@H]1[C@@H]2[C@@H](CN(C(=O)C3CC3)c3ccccc23)N1C(=O)c1ccccc1","inchi_key":"ASBISCBCTXZQKG-AABGKKOBSA-N","NameAliasMer":"BRD-K31869770","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31877241","pert_iname":"BRD-K31877241","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)N(C)C","inchi_key":"KNZOATPLJIEOET-SRCYTUNASA-N","NameAliasMer":"BRD-K31877241","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31883641","pert_iname":"BRD-K31883641","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)S(=O)(=O)c1ccccc1C","inchi_key":"YGJZTJCUYCBWQH-OTNCWRBYSA-N","NameAliasMer":"BRD-K31883641","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31883841","pert_iname":"BRD-K31883841","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"YWYDVFGOYOJBGO-PDFGSZSQSA-N","NameAliasMer":"BRD-K31883841","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31887147","pert_iname":"BRD-K31887147","canonical_smiles":"CSc1ccc(cc1)-c1csc(n1)N1CCC(CC1)C(N)=O","inchi_key":"LPSNSJOUCDRYPD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338829","NameAliasMer":"BRD-K31887147","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31898736","pert_iname":"BRD-K31898736","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1ccc(cc1)C(=O)N(C)C","inchi_key":"IVAIQDPURPPSLV-OCYIUTNCSA-N","NameAliasMer":"BRD-K31898736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31900068","pert_iname":"BRD-K31900068","canonical_smiles":"COCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H]1C)OC","inchi_key":"QUVWWXZLNVGVGD-DMPWYTOCSA-N","NameAliasMer":"BRD-K31900068","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31903015","pert_iname":"BRD-K31903015","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34)[C@H](CO)O2","inchi_key":"IQCMSFSSZNINGU-KNILCCFISA-N","NameAliasMer":"BRD-K31903015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31906558","pert_iname":"BRD-K31906558","canonical_smiles":"CC(C)(O)C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C[C@@H]12)S(C)(=O)=O","inchi_key":"YEHATWKIPRQBPF-XUVXKRRUSA-N","NameAliasMer":"BRD-K31906558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31920348","pert_iname":"BRD-K31920348","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(F)c2)O1","inchi_key":"UZQWVSGPDQQYNK-CLAROIROSA-N","NameAliasMer":"BRD-K31920348","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31921933","pert_iname":"BRD-K31921933","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2","inchi_key":"HLSMAPUQSFTYPM-OPNNQBFTSA-N","NameAliasMer":"BRD-K31921933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31928320","pert_iname":"BRD-K31928320","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC1)C(=O)Nc1ccc2OCOc2c1)C(=O)Nc1ccc(F)cc1","inchi_key":"HCNINEWJUWGNRJ-VWLOTQADSA-N","NameAliasMer":"BRD-K31928320","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31931379","pert_iname":"BRD-K31931379","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)NCC[C@@H]1CC[C@H](NC(=O)CC2CC2)[C@H](CO)O1","inchi_key":"VPHPWASIVZFRRJ-WDSOQIARSA-N","is_touchstone":0,"pubchem_cid":"54638799","NameAliasMer":"BRD-K31931379","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31931684","pert_iname":"BRD-K31931684","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)c1cccnc1)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"LGHGVWYOLQGVPK-RMTZWNOUSA-N","is_touchstone":0,"pubchem_cid":"60183177","NameAliasMer":"BRD-K31931684","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31933349","pert_iname":"BRD-K31933349","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2c(C)noc2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"LBGXIXNVJUEMSO-SEXOINJZSA-N","NameAliasMer":"BRD-K31933349","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31949858","pert_iname":"BRD-K31949858","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)C3CCOCC3)c3ccccc23)N1C(=O)Cc1ccccc1","inchi_key":"QALVRHUHRKABFC-WMTXJRDZSA-N","is_touchstone":0,"pubchem_cid":"54652684","NameAliasMer":"BRD-K31949858","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31955163","pert_iname":"BRD-K31955163","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCOCC2)Oc3cc(ccc3S1(=O)=O)c4cccnc4","inchi_key":"IXCMNLOSFSWDKI-RNHFSVANSA-N","NameAliasMer":"BRD-K31955163","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31969867","pert_iname":"BRD-K31969867","canonical_smiles":"CCC(=O)N1[C@H](CO)[C@H](c2ccccc2)C11CN(C1)C(=O)c1ccc2OCOc2c1","inchi_key":"YZMFRQRKQKYJAB-UTKZUKDTSA-N","NameAliasMer":"BRD-K31969867","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31970894","pert_iname":"BRD-K31970894","canonical_smiles":"OC[C@@H]1[C@@H]([C@H](C#N)N1C(=O)Cc1ccncc1)c1ccc(cc1)C1=CCCCC1","inchi_key":"GMLMGXOKFZUTJK-WMTXJRDZSA-N","NameAliasMer":"BRD-K31970894","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31975688","pert_iname":"BRD-K31975688","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"CYZHERASHFZITE-PHVLTXCSSA-N","is_touchstone":0,"pubchem_cid":"54637725","NameAliasMer":"BRD-K31975688","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31992949","pert_iname":"BRD-K31992949","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O","inchi_key":"YCYACOZPZQWYBB-ABSDTBQOSA-N","is_touchstone":0,"pubchem_cid":"54626632","NameAliasMer":"BRD-K31992949","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31998493","pert_iname":"BRD-K31998493","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc5OCOc5c4)cc3C1=O","inchi_key":"HYEFXMLKRFQNEN-DWLUSBQNSA-N","NameAliasMer":"BRD-K31998493","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31999759","pert_iname":"BRD-K31999759","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C1=O","inchi_key":"CBAAPWVHONFTKW-RICRHEPGSA-N","NameAliasMer":"BRD-K31999759","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32014638","pert_iname":"BRD-K32014638","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC1)S(C)(=O)=O)C(=O)C1CCOCC1","inchi_key":"OSCUPXLIQKAFLS-FQEVSTJZSA-N","NameAliasMer":"BRD-K32014638","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32015301","pert_iname":"BRD-K32015301","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"KOLIFEMIJDNSLG-MHPIHPPYSA-N","NameAliasMer":"BRD-K32015301","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32021722","pert_iname":"BRD-K32021722","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3c(NC(=O)NC4CCCCC4)cccc3C1=O","inchi_key":"DHFYMYKOVLGPGL-GNMOFYLKSA-N","NameAliasMer":"BRD-K32021722","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32027259","pert_iname":"BRD-K32027259","canonical_smiles":"CCCN1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]12)C(=O)Nc1nccs1","inchi_key":"FBORFXHKEDCJEC-HXHBTQRASA-N","NameAliasMer":"BRD-K32027259","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32030161","pert_iname":"BRD-K32030161","canonical_smiles":"CN1[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC1CCCCC1","inchi_key":"IUNMLESRWJTJRT-IQFVJIFQSA-N","NameAliasMer":"BRD-K32030161","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32035967","pert_iname":"BRD-K32035967","canonical_smiles":"CNC[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO)c3ccccc3OC","inchi_key":"JZQFKZVEVPOAGL-CKJXQJPGSA-N","is_touchstone":0,"pubchem_cid":"54621325","NameAliasMer":"BRD-K32035967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32040163","pert_iname":"BRD-K32040163","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(O)c2)OCc3cn(CCCC1=O)nn3","inchi_key":"HYDPWGICXZADLJ-JBYIUTFZSA-N","NameAliasMer":"BRD-K32040163","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32049912","pert_iname":"BRD-K32049912","canonical_smiles":"CCC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO","inchi_key":"BYMJCSXXYVSKMN-CWRNSKLLSA-N","NameAliasMer":"BRD-K32049912","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32051704","pert_iname":"BRD-K32051704","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc3cc(ccc3S1(=O)=O)c4ccccc4C","inchi_key":"RIEPFGYATXCXRE-PBDKAQRYSA-N","NameAliasMer":"BRD-K32051704","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32053117","pert_iname":"BRD-K32053117","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1","inchi_key":"QOIMCQVGUSYUFV-BSIFCXSSSA-N","NameAliasMer":"BRD-K32053117","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32053286","pert_iname":"BRD-K32053286","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2Cc1cccnc1","inchi_key":"RDJJKFXXHAYOIA-LNWKWYTESA-N","is_touchstone":0,"pubchem_cid":"60184849","NameAliasMer":"BRD-K32053286","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32066855","pert_iname":"BRD-K32066855","canonical_smiles":"CC(C)NC(=O)N1CC2(C1)[C@@H]([C@H](CO)N2C(C)=O)c1ccc(cc1)C1=CCCC1","inchi_key":"MSODIOVDXIJOKS-LEWJYISDSA-N","NameAliasMer":"BRD-K32066855","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32068846","pert_iname":"BRD-K32068846","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCC2)CC[C@@H]1NC(=O)c1cccc(F)c1","inchi_key":"DCVAKYLGJMAIQD-FHWLQOOXSA-N","NameAliasMer":"BRD-K32068846","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32069250","pert_iname":"BRD-K32069250","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccnc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"IERISQUFPFVSDP-WOVHNISZSA-N","is_touchstone":0,"pubchem_cid":"54620419","NameAliasMer":"BRD-K32069250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32083350","pert_iname":"BRD-K32083350","canonical_smiles":"CCCN1[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)NCC","inchi_key":"WELAGKOSDCWUQO-TWSJCRGDSA-N","NameAliasMer":"BRD-K32083350","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32088574","pert_iname":"BRD-K32088574","canonical_smiles":"COc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@@H]([C@@H]3C2)c2ccc(cc2)-c2ccccc2F)cc1","inchi_key":"RFUZVCVZMIURGH-UPRLRBBYSA-N","NameAliasMer":"BRD-K32088574","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32099399","pert_iname":"BRD-K32099399","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc3cc(Br)ccc3S1(=O)=O","inchi_key":"YXMZKKBYJQSMSA-SIFCLUCFSA-N","NameAliasMer":"BRD-K32099399","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32100931","pert_iname":"BRD-K32100931","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CNc3ccccc23)N1Cc1ccccc1Cl","inchi_key":"KPOCFUKXMSWGQF-RCCFBDPRSA-N","NameAliasMer":"BRD-K32100931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32101742","pert_iname":"BRD-K32101742","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@@H](C)Oc4ccc(NC(=O)c5ccncc5)cc4C1=O","inchi_key":"UHIMEEWAODCTDO-MZDQXCLHSA-N","is_touchstone":0,"pubchem_cid":"44487561","NameAliasMer":"BRD-K32101742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32106123","pert_iname":"BRD-K32106123","canonical_smiles":"CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]1N2C(=O)Nc1ccccc1","inchi_key":"NNSFVWHQEZSLFM-KZKAQZJJSA-N","NameAliasMer":"BRD-K32106123","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32111336","pert_iname":"BRD-K32111336","canonical_smiles":"Cc1cc2cc3OCCOc3cc2n2c(SCC(=O)Nc3nc(cs3)-c3ccccc3)nnc12","inchi_key":"BZWCPMNJOQACEK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1135867","chembl_id":"CHEMBL1734382","molregno":1115113,"PubChem_ID":1135867,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K32111336","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32112425","pert_iname":"BRD-K32112425","canonical_smiles":"COC(=O)Cn1nc(-c2ccccc2)c2cccc(c12)C(F)(F)F","inchi_key":"ITWSUCNDUBCJHY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"49835842","NameAliasMer":"BRD-K32112425","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32128027","pert_iname":"BRD-K32128027","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1Cc1ccc2OCOc2c1","inchi_key":"ONPKFTYLPVPFLT-UIYANEJRSA-N","NameAliasMer":"BRD-K32128027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32132269","pert_iname":"BRD-K32132269","canonical_smiles":"COc1c(O)cccc1[C@@H](O)C2CCN(CCc3ccc(F)cc3)CC2","inchi_key":"DVDGOKMQDYFKFY-FQEVSTJZSA-N","is_touchstone":0,"pubchem_cid":"24747152","chembl_id":"CHEMBL1370508","molregno":794392,"PubChem_ID":24747152,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K32132269","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32132728","pert_iname":"BRD-K32132728","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCOCC2)Oc3ncc(cc3C1=O)c4ccccc4C","inchi_key":"FYFMBGLCGCZKSP-ISJBWFOZSA-N","is_touchstone":0,"pubchem_cid":"54627273","NameAliasMer":"BRD-K32132728","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32159948","pert_iname":"BRD-K32159948","canonical_smiles":"CN(C[C@H]1[C@@H]([C@@H](CO)N1C(=O)C1CCC1)c1ccccc1)C(=O)c1ccccn1","inchi_key":"JVSLUPVXAKPAAQ-HBMCJLEFSA-N","NameAliasMer":"BRD-K32159948","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32162364","pert_iname":"BRD-K32162364","canonical_smiles":"COc1ccccc1CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N(C[C@H]2C)[C@H](C)CO","inchi_key":"QHTRHHVBBSPOHC-PWHSHALESA-N","NameAliasMer":"BRD-K32162364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32162437","pert_iname":"BRD-K32162437","canonical_smiles":"CO[C@H](CN(C)Cc1nccs1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"APKXKRHWPGHKNH-QWFCFKBJSA-N","NameAliasMer":"BRD-K32162437","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32162676","pert_iname":"BRD-K32162676","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)c3cccc(F)c3)c3ccccc23)N1Cc1cocn1","inchi_key":"LADYXEYYHNMFGT-PWRODBHTSA-N","NameAliasMer":"BRD-K32162676","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32173944","pert_iname":"BRD-K32173944","canonical_smiles":"CN(C)CC#Cc1cccc(c1)c2nc(cc3CN([C@@H](CCO)c32)S(=O)C(C)(C)C)C(=O)NCCCN4CCOCC4","inchi_key":"ZULKXFIPSRALQH-DHZXTJRXSA-N","NameAliasMer":"BRD-K32173944","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32183200","pert_iname":"BRD-K32183200","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@@H]([C@H]1C(=O)NCc1ccc(F)cc1)N2C(=O)Cc1ccccn1","inchi_key":"URFCUUZYVKRCRT-WOLFRULKSA-N","NameAliasMer":"BRD-K32183200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32185509","pert_iname":"BRD-K32185509","canonical_smiles":"CCCNC(=O)N1[C@H]2Cn3c(cccc3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)N1CCC(Cc2ccccc2)CC1","inchi_key":"VALQRGDBSGWYJJ-AAOIWRJWSA-N","NameAliasMer":"BRD-K32185509","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32188552","pert_iname":"BRD-K32188552","canonical_smiles":"CC(C)(C(N)=N)N=NC(C)(C)C(N)=N","inchi_key":"CCTFAOUOYLVUFG-BUHFOSPRSA-N","is_touchstone":0,"pubchem_cid":"1969","NameAliasMer":"BRD-K32188552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32197572","pert_iname":"BRD-K32197572","canonical_smiles":"CCCNC(=O)N1C[C@@]2(C1)CN([C@H](CO)c1[nH]c3cc(OC)ccc3c21)C(=O)c1ccccc1","inchi_key":"BMCDYGKMUWCUEK-OAQYLSRUSA-N","NameAliasMer":"BRD-K32197572","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32209551","pert_iname":"BRD-K32209551","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C","inchi_key":"VFFXTZRIOLHXNX-UAVUOLJFSA-N","NameAliasMer":"BRD-K32209551","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32231531","pert_iname":"BRD-K32231531","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc3OCCCOc23)OCc4ccccc4-c5ccccc5C1=O","inchi_key":"MEBNTFIGGVDNJI-MKGJDZFWSA-N","NameAliasMer":"BRD-K32231531","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32233845","pert_iname":"BRD-K32233845","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO","inchi_key":"BDFFQCHCBQOAPA-JENIJYKNSA-N","NameAliasMer":"BRD-K32233845","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32234234","pert_iname":"BRD-K32234234","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cccnc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"UAPJRYKULVRBJS-RIPRBREISA-N","NameAliasMer":"BRD-K32234234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32238524","pert_iname":"BRD-K32238524","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3CC1=O","inchi_key":"VBIHEYQLZSGFAG-HNPLUWAHSA-N","is_touchstone":0,"pubchem_cid":"44537767","chembl_id":"CHEMBL2362248","molregno":1539437,"PubChem_ID":44537767,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K32238524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32240435","pert_iname":"BRD-K32240435","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)Nc1ccc(F)cc1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"RFRREKCMRAAOSC-RMTZWNOUSA-N","NameAliasMer":"BRD-K32240435","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32240700","pert_iname":"BRD-K32240700","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccccc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"WERZBRNJFLNQTM-PEUORWFRSA-N","NameAliasMer":"BRD-K32240700","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32253397","pert_iname":"BRD-K32253397","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CN(Cc2cc(on2)-c2ccccc2)C1)C(=O)Nc1ccc(F)cc1","inchi_key":"YZVPRKUXZVQLBH-MHZLTWQESA-N","NameAliasMer":"BRD-K32253397","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32271530","pert_iname":"BRD-K32271530","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)Oc3ncc(cc3C1=O)c4ccc(cc4)C(=O)N(C)C","inchi_key":"XRFBPINVKMLPSW-BVFVYWQFSA-N","NameAliasMer":"BRD-K32271530","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32272500","pert_iname":"BRD-K32272500","canonical_smiles":"COc1ccccc1-c1ccc2N[C@@H](CO)[C@@H]3CCN([C@@H]3c2c1)S(=O)(=O)c1cccc(F)c1","inchi_key":"VCVPLNABYDCRRJ-OPHFCASCSA-N","NameAliasMer":"BRD-K32272500","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32277249","pert_iname":"BRD-K32277249","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"PIYRLUCWZXVSBU-PNLZDCPESA-N","NameAliasMer":"BRD-K32277249","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32290015","pert_iname":"BRD-K32290015","canonical_smiles":"COc1cccc(c1)-c1ccc2N[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)S(=O)(=O)c1cn(C)cn1","inchi_key":"CSGQIFMBSMLAAS-ZEYPLWLESA-N","NameAliasMer":"BRD-K32290015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32294814","pert_iname":"BRD-K32294814","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)N3CCN(C)CC3)OCc4cnnn4CCCC1=O","inchi_key":"LMWGPKORGYIWNW-DRLORSAXSA-N","NameAliasMer":"BRD-K32294814","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32297746","pert_iname":"BRD-K32297746","canonical_smiles":"C/C=C/c1ccc2c(O[C@H](CN(C)Cc3ccccc3F)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"YOCBOZXTNPBXJL-IKTOPFGFSA-N","is_touchstone":0,"pubchem_cid":"54620918","NameAliasMer":"BRD-K32297746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32301393","pert_iname":"BRD-K32301393","canonical_smiles":"CC(=O)N1[C@@H](CO)[C@@H]([C@@H]1CNC(=O)CN1CCOCC1)c1ccccc1","inchi_key":"PTHHJXYLCZQWJA-JENIJYKNSA-N","is_touchstone":0,"pubchem_cid":"54651355","NameAliasMer":"BRD-K32301393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32310489","pert_iname":"BRD-K32310489","canonical_smiles":"COc1ccccc1-c1cccc(c1)-c1nc(cc2CN([C@H](CCO)c12)[S@](=O)C(C)(C)C)C(=O)NCc1ccncc1","inchi_key":"VTKOTAQLGFRVGB-VOLSFDEHSA-N","NameAliasMer":"BRD-K32310489","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32320888","pert_iname":"BRD-K32320888","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"PRNQDRDIWPOXBY-QTLXSIBASA-N","NameAliasMer":"BRD-K32320888","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32321439","pert_iname":"BRD-K32321439","canonical_smiles":"COc1ccc(Cl)cc1NC(=O)CSc2nnc(c3cc4cc(Br)ccc4o3)n2C","inchi_key":"DFURSLLVUAIOTP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2207955","NameAliasMer":"BRD-K32321439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32323656","pert_iname":"BRD-K32323656","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1O[C@H](CO)[C@H](NC(=O)Cc2ccccn2)C=C1)c1ccccc1","inchi_key":"GWEQQAXOIQTOQH-UMSONDCASA-N","NameAliasMer":"BRD-K32323656","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32324469","pert_iname":"BRD-K32324469","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3cccc(F)c3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","inchi_key":"KGYIFIZLZVXLPC-WYEJZRMESA-N","NameAliasMer":"BRD-K32324469","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32326107","pert_iname":"BRD-K32326107","canonical_smiles":"CO[C@@H](C(=O)N(C)C[C@@H]1OCc2ccccc2-c3c(C(=O)N(C[C@@H]1C)[C@H](C)CO)n(C)c4ccccc34)c5ccccc5","inchi_key":"ZXKFKEACMTVYCV-HHUUCLDOSA-N","NameAliasMer":"BRD-K32326107","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32330804","pert_iname":"BRD-K32330804","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@H](CC(=O)N3CCN(CC3)c3ccccc3)CC[C@@H]2N(C1)C(=O)c1cnccn1","inchi_key":"LCHNJAZNAXXEPD-HIGZBPRKSA-N","NameAliasMer":"BRD-K32330804","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32345392","pert_iname":"BRD-K32345392","canonical_smiles":"O[C@@H]1CN[C@H]2CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2COC1","inchi_key":"VINMFOKKSKWMTO-AKHDSKFASA-N","NameAliasMer":"BRD-K32345392","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32350897","pert_iname":"BRD-K32350897","canonical_smiles":"COCC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCc1ccc(Cl)cc1","inchi_key":"XHJSWNOOJCOHJI-PMPSAXMXSA-N","NameAliasMer":"BRD-K32350897","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32354807","pert_iname":"BRD-K32354807","canonical_smiles":"CCN(C[C@H]1[C@@H]([C@@H](CO)N1S(C)(=O)=O)c1ccccc1)C(=O)C1CC1","inchi_key":"JTJCLUDDQHVAKH-BBWFWOEESA-N","NameAliasMer":"BRD-K32354807","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32367664","pert_iname":"BRD-K32367664","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)Nc1cccc(F)c1","inchi_key":"UCBYLLYLADIOJP-WMTXJRDZSA-N","NameAliasMer":"BRD-K32367664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32380790","pert_iname":"BRD-K32380790","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccc1","inchi_key":"JFYAEFCKASRCBE-IMWIBFENSA-N","NameAliasMer":"BRD-K32380790","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32380923","pert_iname":"BRD-K32380923","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@@H]2COc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","inchi_key":"JZQJXXSKGFWMTL-ABMPEJCWSA-N","NameAliasMer":"BRD-K32380923","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32381042","pert_iname":"BRD-K32381042","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34","inchi_key":"QUFPSNAFNYGAMM-BBVYRSAVSA-N","NameAliasMer":"BRD-K32381042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32388810","pert_iname":"BRD-K32388810","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCc3ccccc3F)O[C@H]2COc2ccc(NC(=O)C3CCCCC3)cc2C1=O","inchi_key":"CEZHWMAQWNYMAY-RWUBSVTLSA-N","NameAliasMer":"BRD-K32388810","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32389477","pert_iname":"BRD-K32389477","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C1=O","inchi_key":"CBAAPWVHONFTKW-LJUIALDASA-N","is_touchstone":0,"pubchem_cid":"44619439","chembl_id":"CHEMBL2356381","molregno":1533570,"PubChem_ID":44619439,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K32389477","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32401097","pert_iname":"BRD-K32401097","canonical_smiles":"COc1ccc(C[C@@H]2CCn3cc(COC[C@@H](CC(C)C)NC2=O)nn3)cc1","inchi_key":"XBRFMSFVCPUMGC-ZWKOTPCHSA-N","NameAliasMer":"BRD-K32401097","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32407455","pert_iname":"BRD-K32407455","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(c3ccccc23)S(=O)(=O)c2ccc(F)cc2)N1Cc1ccc2OCOc2c1","inchi_key":"LVICBAVDXUVLQS-SGIRGMQISA-N","NameAliasMer":"BRD-K32407455","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32431994","pert_iname":"BRD-K32431994","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)CCN4CCOCC4)cc3C1=O","inchi_key":"FBDVMTHRQHSDLA-PFPZSTESSA-N","NameAliasMer":"BRD-K32431994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32434708","pert_iname":"BRD-K32434708","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"IBBRHRMMLVXSHB-DMPWYTOCSA-N","NameAliasMer":"BRD-K32434708","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32436461","pert_iname":"BRD-K32436461","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N(Cc2cocn2)[C@@H]1C(=O)Nc1ccccc1","inchi_key":"NLGBQKPPTNRTKJ-LJCOXQHRSA-N","NameAliasMer":"BRD-K32436461","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32444480","pert_iname":"BRD-K32444480","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O","inchi_key":"HICHWNNNCJDVID-OJNHJINQSA-N","is_touchstone":0,"pubchem_cid":"54615123","NameAliasMer":"BRD-K32444480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32453902","pert_iname":"BRD-K32453902","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCn2cc(nn2)C2CCCCC2)O[C@@H]1CO","inchi_key":"HBWIVVUPODMQBV-XQBPLPMBSA-N","NameAliasMer":"BRD-K32453902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32460251","pert_iname":"BRD-K32460251","canonical_smiles":"CCN(C[C@@H]1N[C@H](CO)[C@H]1c1ccc(cc1)-c1ccc(F)cc1)C(=O)COC","inchi_key":"JTUOZIKDJHIQCB-VWPQPMDRSA-N","NameAliasMer":"BRD-K32460251","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32480492","pert_iname":"BRD-K32480492","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCc2ccccc2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"XBPCNRNKOXKUQA-GUAAGHCTSA-N","NameAliasMer":"BRD-K32480492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32485462","pert_iname":"BRD-K32485462","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4c(NC(=O)c5ccc(cc5)c6nccs6)cccc4C1=O","inchi_key":"UZEHIQNFVBKJCC-DOBRQBTGSA-N","is_touchstone":0,"pubchem_cid":"44499001","NameAliasMer":"BRD-K32485462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32503834","pert_iname":"BRD-K32503834","canonical_smiles":"COc1cccc(c1)-c1ccc2[C@H]3[C@H]([C@H](CO)[C@@H](Cn2c1=O)N3S(C)(=O)=O)C(=O)NCC1CC1","inchi_key":"ZMTYCZRIJUNYPN-YJMBLLCNSA-N","NameAliasMer":"BRD-K32503834","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32516224","pert_iname":"BRD-K32516224","canonical_smiles":"CCN(C[C@H]1N[C@H](CO)[C@H]1c1ccccc1)C(=O)c1ccncc1","inchi_key":"NGOYQTUHARRYEH-KURKYZTESA-N","NameAliasMer":"BRD-K32516224","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32519217","pert_iname":"BRD-K32519217","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)CC[C@H]1NC(=O)Nc1cccc(F)c1","inchi_key":"FXPAFMKRDBMTQM-DFQSSKMNSA-N","NameAliasMer":"BRD-K32519217","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32532498","pert_iname":"BRD-K32532498","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)C)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"UZINPKAPIFGTKL-YZZKKUAISA-N","NameAliasMer":"BRD-K32532498","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32550888","pert_iname":"BRD-K32550888","canonical_smiles":"CCN(C[C@H]1[C@@H]([C@H](CO)N1C(C)=O)c1ccc(cc1)-c1cccnc1)C(C)=O","inchi_key":"AHPRIPWQPCWYIR-FKBYEOEOSA-N","NameAliasMer":"BRD-K32550888","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32559936","pert_iname":"BRD-K32559936","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCc2ccccc2-c3c(C1=O)n(C)c4ccccc34","inchi_key":"WKBGSUAXJVLQSN-KHCICDEESA-N","NameAliasMer":"BRD-K32559936","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K32927008","pert_iname":"BRD-K32927008","canonical_smiles":"COc1ccc(cc1)c2nnc(SCC(=O)Nc3cccc(c3)C(F)(F)F)n2c4ccccc4","inchi_key":"OAMMTJIVFBTXIH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1329190","NameAliasMer":"BRD-K32927008","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32931486","pert_iname":"BRD-K32931486","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1","inchi_key":"ADXBMBRYFBFALA-PIATZUFCSA-N","NameAliasMer":"BRD-K32931486","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32944375","pert_iname":"BRD-K32944375","canonical_smiles":"CC(C)N1CCc2c(C1)sc(NC(C)=O)c2-c1nc(cs1)-c1ccccc1","inchi_key":"OAUFLOAIBLNCFJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138099","NameAliasMer":"BRD-K32944375","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32949592","pert_iname":"BRD-K32949592","canonical_smiles":"O=C(CS(=O)(=O)c1ccc2ccccc2c1)c3cc4ccccc4oc3=O","inchi_key":"NGWJLEOJYDRYIS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1304413","NameAliasMer":"BRD-K32949592","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32968870","pert_iname":"BRD-K32968870","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)S(=O)(=O)c3ccccc3)[C@@H](C)CN([C@H](C)CO)C(=O)Cc2c1","inchi_key":"HGWAOVZJNBZMAA-WZOHSFFVSA-N","NameAliasMer":"BRD-K32968870","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K32986110","pert_iname":"BRD-K32986110","canonical_smiles":"COc1cccc(c1)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N([C@@H]1C#N)C(=O)c1ccccn1","inchi_key":"RQNIZPLHIPGYGU-DSNGMDLFSA-N","NameAliasMer":"BRD-K32986110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32992890","pert_iname":"BRD-K32992890","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H](C)N(C[C@@H]1C)C(C)=O","inchi_key":"MGTDWSJKTZULMI-SRGWNRLKSA-N","NameAliasMer":"BRD-K32992890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33005877","pert_iname":"BRD-K33005877","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"SJWFFWCCDVHJSO-UMDYSXRGSA-N","NameAliasMer":"BRD-K33005877","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33012050","pert_iname":"BRD-K33012050","canonical_smiles":"CCCNC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCc2ccccc2)O[C@H]1CO","inchi_key":"UYZCTKNUILRIOW-KURKYZTESA-N","NameAliasMer":"BRD-K33012050","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33013391","pert_iname":"BRD-K33013391","canonical_smiles":"CC=Cc1cccc(c1)-c1nc(cc2CN([C@@H](CCO)c12)[S@@](=O)C(C)(C)C)C(=O)NCc1ccccn1","inchi_key":"NLVITHYZUKLHNS-BDQSVISFSA-N","NameAliasMer":"BRD-K33013391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33017576","pert_iname":"BRD-K33017576","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"OPNBGVGHIKRRPP-YTAKYCMFSA-N","NameAliasMer":"BRD-K33017576","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33018174","pert_iname":"BRD-K33018174","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@H]2CN(Cc3ccc4OCOc4c3)C[C@@H]1N2","inchi_key":"LAGLNKQLGINVOX-MWZSMPGESA-N","NameAliasMer":"BRD-K33018174","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33038714","pert_iname":"BRD-K33038714","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1","inchi_key":"ZAZOOTZCNDNOOW-NZSAHSFTSA-N","NameAliasMer":"BRD-K33038714","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33039006","pert_iname":"BRD-K33039006","canonical_smiles":"CO[C@H](CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"IBBRHRMMLVXSHB-XCGNWRKASA-N","NameAliasMer":"BRD-K33039006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33044853","pert_iname":"BRD-K33044853","canonical_smiles":"CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c3c(C(=O)N(C[C@H]1C)[C@@H](C)CO)n(C)c4ccccc34","inchi_key":"QLIZXZIZGKFZES-VHSZZVNMSA-N","NameAliasMer":"BRD-K33044853","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33045404","pert_iname":"BRD-K33045404","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4c(NC(=O)Nc5ccccc5)cccc4C1=O","inchi_key":"XHCFGJIATIGRMD-JQASONJCSA-N","is_touchstone":0,"pubchem_cid":"44506685","chembl_id":"CHEMBL2131985","molregno":1403936,"PubChem_ID":44506685,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K33045404","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33054146","pert_iname":"BRD-K33054146","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCc4ccccc4-c5c(C1=O)n(C)c6ccccc56","inchi_key":"KFLLAZWDLYDTFJ-ZQLNOWDWSA-N","NameAliasMer":"BRD-K33054146","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K33057338","pert_iname":"BRD-K33057338","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)N[C@@H](C)c4ccccc4)O[C@@H]3CO)c2c1","inchi_key":"ALLGXHRZPBERLG-NRWGMYOFSA-N","NameAliasMer":"BRD-K33057338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33061098","pert_iname":"BRD-K33061098","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc4cc(C#CCN(C)C)ccc4S1(=O)=O","inchi_key":"OJORFHMACFRWQB-BUEREQSYSA-N","is_touchstone":0,"pubchem_cid":"54625160","NameAliasMer":"BRD-K33061098","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33064169","pert_iname":"BRD-K33064169","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N[C@H]1C(=O)N1CCC(Cc2ccccc2)CC1","inchi_key":"FDPYZAHJFSZBPH-QKBZBAIHSA-N","NameAliasMer":"BRD-K33064169","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33065959","pert_iname":"BRD-K33065959","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccccc5)cc34","inchi_key":"VIZOEWJOWGMLTK-NTYBTQPHSA-N","NameAliasMer":"BRD-K33065959","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33066317","pert_iname":"BRD-K33066317","canonical_smiles":"CCN(C[C@H]1N[C@H](CO)[C@@H]1c1ccc(cc1)-c1ccc(F)cc1)C(=O)COC","inchi_key":"JTUOZIKDJHIQCB-KCZVDYSFSA-N","NameAliasMer":"BRD-K33066317","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33071234","pert_iname":"BRD-K33071234","canonical_smiles":"COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3C(=O)N2C)O1","inchi_key":"QTFAPORQFWHYLC-BPAFIMBUSA-N","NameAliasMer":"BRD-K33071234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33078666","pert_iname":"BRD-K33078666","canonical_smiles":"COc1ccc(NC(=O)N2C[C@H]3[C@H]([C@@H](CO)N3C(=O)C2)c2ccc(Br)cc2)cc1","inchi_key":"MDIYKUMEFYKWKI-NLWGTHIKSA-N","NameAliasMer":"BRD-K33078666","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33116223","pert_iname":"BRD-K33116223","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N(C[C@H]2C)[C@H](C)CO","inchi_key":"FXIXTIXYCSOXIT-CEFNRUSXSA-N","is_touchstone":0,"pubchem_cid":"44491953","chembl_id":"CHEMBL1868923","molregno":1209494,"PubChem_ID":44491953,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K33116223","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33116513","pert_iname":"BRD-K33116513","canonical_smiles":"COc1ccccc1NC(=O)N(C)C[C@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@H]2C)[C@H](C)CO","inchi_key":"ONXKQUJAHGZTDG-IEOSBIPESA-N","NameAliasMer":"BRD-K33116513","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33130522","pert_iname":"BRD-K33130522","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@H]1CO","inchi_key":"LUVVHBIYDBULDN-AYBZRNKSSA-N","NameAliasMer":"BRD-K33130522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33148516","pert_iname":"BRD-K33148516","canonical_smiles":"CCCC#Cc1ccc2c(O[C@@H](CN(C)C(=O)Nc3ccccc3F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"ZRJLNIRQYSTGIF-DFIYOIEZSA-N","NameAliasMer":"BRD-K33148516","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K33164466","pert_iname":"BRD-K33164466","canonical_smiles":"OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)N4CCOCC4","inchi_key":"OUMMJSPXCAKZRB-RUZDIDTESA-N","is_touchstone":0,"pubchem_cid":"23919109","NameAliasMer":"BRD-K33164466","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33165698","pert_iname":"BRD-K33165698","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc3OCOc3c2)Oc4ncc(cc4C1=O)C5=CCCCC5","inchi_key":"XVXFMFGGORUBAO-UYXZNNOOSA-N","is_touchstone":0,"pubchem_cid":"54630847","NameAliasMer":"BRD-K33165698","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33171119","pert_iname":"BRD-K33171119","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)c1cnccn1)-c1ccccc1F","inchi_key":"NLEDZKFILNNVLY-SSKFGXFMSA-N","NameAliasMer":"BRD-K33171119","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33182644","pert_iname":"BRD-K33182644","canonical_smiles":"Cc1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1","inchi_key":"LCVNTDGCWYGYIW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3238944","chembl_id":"CHEMBL1505300","molregno":929184,"PubChem_ID":3238944,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K33182644","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33204746","pert_iname":"BRD-K33204746","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N","inchi_key":"ARXXSDYOSSAWCH-IOMROCGXSA-N","NameAliasMer":"BRD-K33204746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33215066","pert_iname":"BRD-K33215066","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"SUHZFPHQAJGSMY-MNGFJMBLSA-N","NameAliasMer":"BRD-K33215066","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33217566","pert_iname":"BRD-K33217566","canonical_smiles":"OC[C@H]1N[C@@H](C#N)[C@H]1c1ccc(cc1)-c1cccc(F)c1","inchi_key":"WYIJFLWERXFFKQ-GVDBMIGSSA-N","NameAliasMer":"BRD-K33217566","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33218708","pert_iname":"BRD-K33218708","canonical_smiles":"CNC[C@@H]1Oc2cc(C#Cc3ccccc3F)ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"SJHPEWGCSFZDDK-YVHKJVDXSA-N","is_touchstone":0,"pubchem_cid":"54619037","NameAliasMer":"BRD-K33218708","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33226370","pert_iname":"BRD-K33226370","canonical_smiles":"COc1ccccc1C(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)Nc2ccccc2)c2ccccc12","inchi_key":"CLVZMKYRVQCIMH-AKFKNWHVSA-N","NameAliasMer":"BRD-K33226370","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33230547","pert_iname":"BRD-K33230547","canonical_smiles":"OC[C@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)Nc2ccccc2F)N1C(=O)CC1CC1","inchi_key":"WQLPCJKSKJLOJT-RBBKRZOGSA-N","NameAliasMer":"BRD-K33230547","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33235400","pert_iname":"BRD-K33235400","canonical_smiles":"C=CCCCCCCCCC=O","inchi_key":"OFHHDSQXFXLTKC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"8187","chembl_id":"CHEMBL3185269","molregno":1674560,"PubChem_ID":8187,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K33235400","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K33238309","pert_iname":"BRD-K33238309","canonical_smiles":"CC(C)CC#Cc1cnc2O[C@H](CN(C)C(=O)c3cccc(F)c3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"DGMJKRBCRMVRNT-UMEGOILYSA-N","NameAliasMer":"BRD-K33238309","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K33305493","pert_iname":"BRD-K33305493","canonical_smiles":"Brc1ccc(nc1)N(CCCNC(=S)NCCCc1c[nH]cn1)Cc1ccccc1","inchi_key":"JSFKWPGDWYVELH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44820554","chembl_id":"CHEMBL1314160","molregno":738044,"PubChem_ID":44820554,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K33305493","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K33324635","pert_iname":"BRD-K33324635","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2OC[C@@H](C)N(Cc2ccccc2F)C[C@H]1C","inchi_key":"WUHLCXCEWBJVDE-NPKFRGRUSA-N","NameAliasMer":"BRD-K33324635","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33326988","pert_iname":"BRD-K33326988","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C1=O","inchi_key":"YNYUVEOCZHZCOQ-LLJLJFOGSA-N","NameAliasMer":"BRD-K33326988","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33328711","pert_iname":"BRD-K33328711","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"JZXYXAGICCVVHG-KTIWRFAQSA-N","NameAliasMer":"BRD-K33328711","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K33368990","pert_iname":"BRD-K33368990","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C","inchi_key":"UHUINQXCHIPGNT-HKARXFIJSA-N","NameAliasMer":"BRD-K33368990","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33380066","pert_iname":"BRD-K33380066","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CN(C)C3)C(=O)Cc3ccccc3)n(C)c2c1","inchi_key":"KLFBAQLYBKDDIQ-NRFANRHFSA-N","NameAliasMer":"BRD-K33380066","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33385950","pert_iname":"BRD-K33385950","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)c1cccnc1)-c1ccc(cc1)C#N","inchi_key":"BPVFUIBYYGTDID-AGILITTLSA-N","NameAliasMer":"BRD-K33385950","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33390612","pert_iname":"BRD-K33390612","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)NC(C)C","inchi_key":"JIIQCTZKSPLLJR-ARNLJNQMSA-N","NameAliasMer":"BRD-K33390612","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33392208","pert_iname":"BRD-K33392208","canonical_smiles":"[O-][N+](=O)c1ccccc1-c1ccc(C=c2/sc3nc4cc(Br)cnc4n3c2=O)o1","inchi_key":"DQOOAEOXHMQCIQ-PXNMLYILSA-N","is_touchstone":0,"pubchem_cid":"5341934","chembl_id":"CHEMBL1526669","molregno":950553,"PubChem_ID":5341934,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K33392208","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K33451389","pert_iname":"BRD-K33451389","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)N4CCOCC4)O[C@H]3CO)c2c1","inchi_key":"YLZXNIXKCHRFQK-WTFQOOOSSA-N","NameAliasMer":"BRD-K33451389","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33452357","pert_iname":"BRD-K33452357","canonical_smiles":"COCC(=O)N(C[C@H]1[C@@H]([C@@H](CO)N1C(C)=O)c1ccc(cc1)C=CC)C(C)C","inchi_key":"HKSWFDSECWATDS-JIZQGDIKSA-N","is_touchstone":0,"pubchem_cid":"54651450","NameAliasMer":"BRD-K33452357","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33454337","pert_iname":"BRD-K33454337","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@@H]2C)[C@H](C)CO","inchi_key":"GTRXSASKUSVSHJ-KERYWQKISA-N","NameAliasMer":"BRD-K33454337","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K33462580","pert_iname":"BRD-K33462580","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@H]1[C@@H]2CNC[C@H]1N2C(=O)Nc1ccc(Cl)cc1","inchi_key":"BFVIYEWYACRVHH-BKFWDETESA-N","NameAliasMer":"BRD-K33462580","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33475837","pert_iname":"BRD-K33475837","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(Cc2cc(on2)-c2ccccc2)C1)C(=O)Nc1ccc(F)cc1","inchi_key":"YZVPRKUXZVQLBH-HHHXNRCGSA-N","NameAliasMer":"BRD-K33475837","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33480200","pert_iname":"BRD-K33480200","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)OCc3cnnn3CCCC1=O","inchi_key":"BVMGYWBUQYFDAA-OPYAIIAOSA-N","NameAliasMer":"BRD-K33480200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33483445","pert_iname":"BRD-K33483445","canonical_smiles":"CCC(=O)NC[C@H]1[C@@H]([C@@H](CO)N1Cc1ccccn1)c1ccc(C=CC)cc1","inchi_key":"JQIVQIXEWIJDCO-IMEOBXFLSA-N","NameAliasMer":"BRD-K33483445","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33486590","pert_iname":"BRD-K33486590","canonical_smiles":"CCCC(=O)N1C[C@@]2(C1)CN([C@@H](CO)c1[nH]c3cc(OC)ccc3c21)C(=O)c1ccc(F)cc1","inchi_key":"VYVXGZYSBGMWAY-NRFANRHFSA-N","NameAliasMer":"BRD-K33486590","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33490627","pert_iname":"BRD-K33490627","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1","inchi_key":"JDHZCDHPHAWVKT-LTIDMASMSA-N","NameAliasMer":"BRD-K33490627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33493537","pert_iname":"BRD-K33493537","canonical_smiles":"CCCNC(=O)N1C[C@]2(CCN(CC2)S(=O)(=O)c2ccccc2)c2c([C@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"MKPFNOFVGQTMAY-XMMPIXPASA-N","NameAliasMer":"BRD-K33493537","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33504592","pert_iname":"BRD-K33504592","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1ccc(F)cc1","inchi_key":"OZIBRDAYFOJMNO-SRGWNRLKSA-N","NameAliasMer":"BRD-K33504592","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33514849","pert_iname":"BRD-K33514849","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)Oc4cc(C#Cc5ccncc5)ccc4S1(=O)=O","inchi_key":"OYKBHWDUAQJSNT-CJYOKPGZSA-N","NameAliasMer":"BRD-K33514849","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33518436","pert_iname":"BRD-K33518436","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccn2)Oc3ncc(cc3C1=O)c4ccc(F)cc4","inchi_key":"ZMBSZSRZHSICHB-OSWQYVSFSA-N","NameAliasMer":"BRD-K33518436","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33528640","pert_iname":"BRD-K33528640","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1F)C[C@]31CCN(CC2CC2)CC1","inchi_key":"FLRSNSGRCBBTLF-RUZDIDTESA-N","is_touchstone":0,"pubchem_cid":"60187154","NameAliasMer":"BRD-K33528640","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33530763","pert_iname":"BRD-K33530763","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)NC(C)C","inchi_key":"CYXOTKWKLUXHGN-HYFFOGBASA-N","NameAliasMer":"BRD-K33530763","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33537450","pert_iname":"BRD-K33537450","canonical_smiles":"CCS(=O)(=O)N[C@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@H]1CO","inchi_key":"RAGICHRDMJGUIX-RDBSUJKOSA-N","NameAliasMer":"BRD-K33537450","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33544525","pert_iname":"BRD-K33544525","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)Cc5ccncc5)cc34)[C@@H](CO)O2","inchi_key":"LVKYMQHIUYSGLY-YDOBTQPPSA-N","NameAliasMer":"BRD-K33544525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33562246","pert_iname":"BRD-K33562246","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1","inchi_key":"CDAYNQARGBNMSE-HQRMLTQVSA-N","NameAliasMer":"BRD-K33562246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33575007","pert_iname":"BRD-K33575007","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc3OCOc3c2)Oc4cc(ccc4S1(=O)=O)c5ccccc5","inchi_key":"YBZIDMTZSSULOY-IOKPGSKQSA-N","NameAliasMer":"BRD-K33575007","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33576455","pert_iname":"BRD-K33576455","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C)cc2)OCc3cnnn3CCCC1=O","inchi_key":"WGPDLCVCGOLGPE-ZRCGQRJVSA-N","NameAliasMer":"BRD-K33576455","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33586157","pert_iname":"BRD-K33586157","canonical_smiles":"Cc1ccc(cc1)-c1nn(cc1C=C1/SC(=S)N(CCS(O)(=O)=O)C1=O)-c1ccccc1","inchi_key":"XEFPJRJQIDICJP-UYRXBGFRSA-N","is_touchstone":0,"pubchem_cid":"4064091","chembl_id":"CHEMBL1863716","molregno":1204287,"PubChem_ID":4064091,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K33586157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33591392","pert_iname":"BRD-K33591392","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)[C@@H](CN(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N)OC","inchi_key":"YDHXSWOLXDIZHC-QZWSAVPRSA-N","is_touchstone":0,"pubchem_cid":"54649530","NameAliasMer":"BRD-K33591392","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33593585","pert_iname":"BRD-K33593585","canonical_smiles":"C/C=C/c1cnc2O[C@H](CN(C)C(=O)Nc3ccc(F)cc3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"DRXNQUOVPOKVMH-ZMVFXSKFSA-N","NameAliasMer":"BRD-K33593585","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K33603918","pert_iname":"BRD-K33603918","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@@H]2Oc3ncc(C#Cc4ccncc4)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)c1","inchi_key":"IVQXIBZAZBUJJC-ISCCLHIJSA-N","NameAliasMer":"BRD-K33603918","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K33616265","pert_iname":"BRD-K33616265","canonical_smiles":"COc1cccc(NC(=O)Nc2ccc3OC[C@@H]4O[C@H](CC(=O)NCCc5ccccc5)CC[C@@H]4N(C)C(=O)c3c2)c1","inchi_key":"UEIQSFPBDLFQGU-RWPDHJIBSA-N","NameAliasMer":"BRD-K33616265","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33619512","pert_iname":"BRD-K33619512","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4c(NC(=O)NC5CCCCC5)cccc4C1=O","inchi_key":"ANNRRBNONSWPEH-AHYUKCMYSA-N","is_touchstone":0,"pubchem_cid":"44498007","NameAliasMer":"BRD-K33619512","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K33631051","pert_iname":"BRD-K33631051","canonical_smiles":"CCCNC(=O)N1[C@H]2CNC[C@@H]1[C@H]2c1ccc(cc1)-c1ccc(C)cc1","inchi_key":"FXEYAHJMEHBCBW-WKCHPHFGSA-N","NameAliasMer":"BRD-K33631051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33635485","pert_iname":"BRD-K33635485","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(CC3CC3)C[C@H](C)[C@H](CN(C)C2=O)OC)c1","inchi_key":"MDBZRSBKDCCZHT-JKSBSHDWSA-N","NameAliasMer":"BRD-K33635485","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33637182","pert_iname":"BRD-K33637182","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"BAVJOCCOTRWQAG-UMEGOILYSA-N","is_touchstone":0,"pubchem_cid":"54624989","NameAliasMer":"BRD-K33637182","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K33668351","pert_iname":"BRD-K33668351","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]1O[C@@H](CO)[C@@H](NC(=O)CN(C)C)C=C1","inchi_key":"YJKUDHPPBXQQCK-BQFCYCMXSA-N","NameAliasMer":"BRD-K33668351","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33676730","pert_iname":"BRD-K33676730","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc5OCOc5c4)cc3C1=O","inchi_key":"WAZWVLWQIWHNSB-PVLYCHHLSA-N","is_touchstone":0,"pubchem_cid":"44494622","NameAliasMer":"BRD-K33676730","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33680967","pert_iname":"BRD-K33680967","canonical_smiles":"Fc1ccc(cc1)C(=O)C1CCN(CC1)c1ncnc2sccc12","inchi_key":"OGEOPCYGVYMXDV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"42640809","chembl_id":"CHEMBL1729867","molregno":1110598,"PubChem_ID":42640809,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K33680967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33685212","pert_iname":"BRD-K33685212","canonical_smiles":"COCC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)NC1CCCC1","inchi_key":"LNDCJTLPGUEJLJ-TZRRMPRUSA-N","NameAliasMer":"BRD-K33685212","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33689388","pert_iname":"BRD-K33689388","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H]1C)OC","inchi_key":"HWYKCLATECFWDF-OHUGHZGNSA-N","NameAliasMer":"BRD-K33689388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33693037","pert_iname":"BRD-K33693037","canonical_smiles":"CCCNC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C11CN(CCC(F)(F)F)C1","inchi_key":"AWLFNFDCGKZKJX-JKSUJKDBSA-N","NameAliasMer":"BRD-K33693037","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33711030","pert_iname":"BRD-K33711030","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@@H]1NC(=O)c1cnccn1","inchi_key":"JKKDNXFJBMMQFP-JENIJYKNSA-N","NameAliasMer":"BRD-K33711030","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33713995","pert_iname":"BRD-K33713995","canonical_smiles":"OC[C@@H]1[C@@H]([C@H](C#N)N1S(=O)(=O)c1ccc(F)cc1)c1ccccc1","inchi_key":"LIAUQGYQVCFFMZ-GVDBMIGSSA-N","NameAliasMer":"BRD-K33713995","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33720394","pert_iname":"BRD-K33720394","canonical_smiles":"CC1(C)N[C@@H](Cc2c1[nH]c1ccccc21)C(O)=O","inchi_key":"CWGHZIOJFVTEPN-NSHDSACASA-N","is_touchstone":0,"pubchem_cid":"2180477","NameAliasMer":"BRD-K33720394","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33750632","pert_iname":"BRD-K33750632","canonical_smiles":"COCCNC(=O)C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1","inchi_key":"LJTZBZLXVQJQJX-ARFHVFGLSA-N","NameAliasMer":"BRD-K33750632","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33755346","pert_iname":"BRD-K33755346","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccnc2)OCc3cn(CCCC1=O)nn3","inchi_key":"QSHHTQCGWZKCKD-WFXMLNOXSA-N","NameAliasMer":"BRD-K33755346","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33760789","pert_iname":"BRD-K33760789","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N(C[C@@H]2C)[C@@H](C)CO","inchi_key":"QVFRXOMYJDWMPT-SPEDKVCISA-N","NameAliasMer":"BRD-K33760789","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33761091","pert_iname":"BRD-K33761091","canonical_smiles":"CN(C)Cc1cn(CC[C@@H]2CC[C@@H](NC(=O)Cc3cccnc3)[C@@H](CO)O2)nn1","inchi_key":"NKPFHNDONDWVBL-IPMKNSEASA-N","is_touchstone":0,"pubchem_cid":"54638802","NameAliasMer":"BRD-K33761091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33762302","pert_iname":"BRD-K33762302","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc3c(NC(=O)Nc4ccc(F)cc4)cccc3C1=O","inchi_key":"OZYYCECXSZQYIA-GNBJCERTSA-N","is_touchstone":0,"pubchem_cid":"44494360","NameAliasMer":"BRD-K33762302","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33768761","pert_iname":"BRD-K33768761","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"UEIRNIQKIBOUIF-OHUGHZGNSA-N","NameAliasMer":"BRD-K33768761","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33776933","pert_iname":"BRD-K33776933","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc3OCOc3c2)O1","inchi_key":"QICYWJCDSALLPT-MDPIYQRISA-N","NameAliasMer":"BRD-K33776933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33778189","pert_iname":"BRD-K33778189","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCCc3ccccc3)CC[C@H]2N(Cc2ccc(Cl)cc2)C1","inchi_key":"CXJRMLHIKXWLHJ-RCTAOEEJSA-N","NameAliasMer":"BRD-K33778189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33799929","pert_iname":"BRD-K33799929","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@H](CO)O1","inchi_key":"JDHDHCLBKAEOSQ-FTJYFCJYSA-N","NameAliasMer":"BRD-K33799929","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33808757","pert_iname":"BRD-K33808757","canonical_smiles":"CC(C)C#Cc1ccc2c(O[C@H](CN(C)C(=O)c3ccncc3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"YTUJKVHLLCOJEP-JXALWOEJSA-N","NameAliasMer":"BRD-K33808757","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33821902","pert_iname":"BRD-K33821902","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4ccccc4)C[C@]33CN(CC4CC4)C3)n(C)c2c1","inchi_key":"LWLKJGUACUOZJJ-DEOSSOPVSA-N","NameAliasMer":"BRD-K33821902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33832590","pert_iname":"BRD-K33832590","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc3ccn(C)c3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"BWTMYHAPSQQINJ-GLDPYIMESA-N","NameAliasMer":"BRD-K33832590","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33841609","pert_iname":"BRD-K33841609","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(CC4CC4)C[C@]33CN(C3)C(=O)Nc3ccc(F)cc3F)n(C)c2c1","inchi_key":"ANGGGRIYABJACC-QHCPKHFHSA-N","NameAliasMer":"BRD-K33841609","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33842318","pert_iname":"BRD-K33842318","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)Nc1ccc(F)cc1","inchi_key":"PXSSOCWCVDYTEO-DZWXWYDCSA-N","NameAliasMer":"BRD-K33842318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33868913","pert_iname":"BRD-K33868913","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@H](OC)[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"KKWAEGUSNQIREC-HTFPWXHTSA-N","NameAliasMer":"BRD-K33868913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33881003","pert_iname":"BRD-K33881003","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Cc5ccncc5)cc34","inchi_key":"JTKPUOMASGTZAW-IBFWWDTPSA-N","NameAliasMer":"BRD-K33881003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33889536","pert_iname":"BRD-K33889536","canonical_smiles":"CNC[C@H]1OCc2cnnn2CCCC(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"FOLOUAULJSJVDY-VNHYZAJKSA-N","NameAliasMer":"BRD-K33889536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33891131","pert_iname":"BRD-K33891131","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2ccccc2)CC[C@H]1NC(=O)C1CC1","inchi_key":"SOYBDXBXTZOLGY-XHSDSOJGSA-N","NameAliasMer":"BRD-K33891131","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33894111","pert_iname":"BRD-K33894111","canonical_smiles":"COCC(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO)c3ccccc3F","inchi_key":"YKCDBQLHOOFCLT-JLHGSKIFSA-N","NameAliasMer":"BRD-K33894111","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33903208","pert_iname":"BRD-K33903208","canonical_smiles":"COc1cccc(c1)c2cnc3O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2","inchi_key":"VPRGHURYTRUSAB-IXFSTUDKSA-N","NameAliasMer":"BRD-K33903208","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33906096","pert_iname":"BRD-K33906096","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2S(=O)(=O)c1ccc(F)cc1)-c1cccc(c1)C#N","inchi_key":"WTDKFZXRKKYFSG-TUSQITKMSA-N","NameAliasMer":"BRD-K33906096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33907901","pert_iname":"BRD-K33907901","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(CCC)C[C@H]12","inchi_key":"KTODDQQJQJDFIW-XPWALMASSA-N","NameAliasMer":"BRD-K33907901","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33909884","pert_iname":"BRD-K33909884","canonical_smiles":"O[C@H]1CN[C@H]2CC[C@@H](CC(=O)Nc3nccs3)O[C@@H]2COC1","inchi_key":"LPUMVFGYOYFXDR-FIQHERPVSA-N","NameAliasMer":"BRD-K33909884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33909932","pert_iname":"BRD-K33909932","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cncnc2)C[C@@H]1C","inchi_key":"UHUINQXCHIPGNT-MFEFFIJZSA-N","NameAliasMer":"BRD-K33909932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33912919","pert_iname":"BRD-K33912919","canonical_smiles":"CCCNC(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"SWSDLRUKDZMMNR-JAXLGGSGSA-N","NameAliasMer":"BRD-K33912919","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33926001","pert_iname":"BRD-K33926001","canonical_smiles":"CCOC(=O)c1cc(nc(O)c1C#N)c2ccc(Cl)cc2","inchi_key":"KLJHTDMISIQUDF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2726279","NameAliasMer":"BRD-K33926001","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33928422","pert_iname":"BRD-K33928422","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(C(=O)C3CC3)c3ccccc23)N1C(=O)c1ccccc1","inchi_key":"ASBISCBCTXZQKG-AQNXPRMDSA-N","is_touchstone":0,"pubchem_cid":"54652590","NameAliasMer":"BRD-K33928422","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33932270","pert_iname":"BRD-K33932270","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4cccnc4)O[C@H]3CO)c2c1","inchi_key":"DYFXALJZQJAGQY-PMSBSAKUSA-N","is_touchstone":0,"pubchem_cid":"54647772","NameAliasMer":"BRD-K33932270","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33933950","pert_iname":"BRD-K33933950","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCc2cnnn2CCCC1=O","inchi_key":"PFQPPSPXSKCUPO-LZWOXQAQSA-N","NameAliasMer":"BRD-K33933950","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33936059","pert_iname":"BRD-K33936059","canonical_smiles":"CC(=O)Nc1ccc(/N=C/c2ccc(C)cc2)cc1","inchi_key":"REUODRDBLQASAI-GZTJUZNOSA-N","is_touchstone":0,"pubchem_cid":"767214","NameAliasMer":"BRD-K33936059","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33943748","pert_iname":"BRD-K33943748","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)C1CCC1)C#Cc1cccc(F)c1","inchi_key":"KGLZMHKBWIWKBY-FGCOXFRFSA-N","NameAliasMer":"BRD-K33943748","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33943862","pert_iname":"BRD-K33943862","canonical_smiles":"Nc1ccc(CCNC(=O)[C@@H]2[C@@H](O)CC[C@@H]3CN4CCc5c([nH]c6ccccc56)[C@@H]4C[C@H]23)cc1","inchi_key":"LIYGLGZKJWIQDC-XYCLDAKMSA-N","is_touchstone":0,"pubchem_cid":"73707585","NameAliasMer":"BRD-K33943862","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33960497","pert_iname":"BRD-K33960497","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(F)cc2)Oc3cc(C#CC(C)(C)O)ccc3S1(=O)=O","inchi_key":"DFIFSWMEHHNDQD-ZYLNGJIFSA-N","NameAliasMer":"BRD-K33960497","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33961669","pert_iname":"BRD-K33961669","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCc3cn(CCCC1=O)nn3","inchi_key":"APDMZOWNVCUUKT-UEXGIBASSA-N","NameAliasMer":"BRD-K33961669","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33961995","pert_iname":"BRD-K33961995","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3OC)ccc2OC[C@@H](C)N(C)C[C@H]1C","inchi_key":"MQWQDAVBIBJDRV-GGUMNFRJSA-N","NameAliasMer":"BRD-K33961995","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33967077","pert_iname":"BRD-K33967077","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(Cc1ccc(F)cc1)CC2=O","inchi_key":"HFXWOQOWUWFQKI-QSJREIOQSA-N","NameAliasMer":"BRD-K33967077","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33968993","pert_iname":"BRD-K33968993","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCc3cnnn3CCCC1=O","inchi_key":"DMKVVNQLOZTLAB-KGVIQGDOSA-N","NameAliasMer":"BRD-K33968993","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33979365","pert_iname":"BRD-K33979365","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)NC4CCCCC4)cc3C1=O","inchi_key":"OYTWRKZESVKYOW-FXIKWKPTSA-N","NameAliasMer":"BRD-K33979365","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K34407242","pert_iname":"BRD-K34407242","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(=O)NCc3ccc(Cl)cc3)CC[C@H]2N(Cc2cccc(c2)C(F)(F)F)C1","inchi_key":"MKZVTDJRJDFKFH-YCAMKHIRSA-N","is_touchstone":0,"pubchem_cid":"54658470","NameAliasMer":"BRD-K34407242","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34407245","pert_iname":"BRD-K34407245","canonical_smiles":"CCCNC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCCc2ccccc2)O[C@H]1CO","inchi_key":"UYZCTKNUILRIOW-KSZLIROESA-N","NameAliasMer":"BRD-K34407245","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34412442","pert_iname":"BRD-K34412442","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)C)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"UZINPKAPIFGTKL-IEGUWTFLSA-N","NameAliasMer":"BRD-K34412442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34412705","pert_iname":"BRD-K34412705","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc4ccc(NC(=O)Cc5cn(C)c6ccccc56)cc4C1=O","inchi_key":"JVQYZDSRPVTFBX-VYLNZKQVSA-N","is_touchstone":0,"pubchem_cid":"44487718","NameAliasMer":"BRD-K34412705","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34428383","pert_iname":"BRD-K34428383","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(Cc4ccc(Cl)cc4)C[C@]33CN(C3)C(=O)NC(C)C)n(C)c2c1","inchi_key":"GOEKWDDDUSGPML-HSZRJFAPSA-N","NameAliasMer":"BRD-K34428383","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34431359","pert_iname":"BRD-K34431359","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCOCC2)CC[C@H]1NC(=O)c1ccccn1","inchi_key":"QWCXAENNPFGWBU-FMKPAKJESA-N","NameAliasMer":"BRD-K34431359","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34433706","pert_iname":"BRD-K34433706","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCc2ccccc2-c3c(C1=O)n(C)c4ccccc34","inchi_key":"RDYUFLZMPZQAJV-DFIYOIEZSA-N","NameAliasMer":"BRD-K34433706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34435836","pert_iname":"BRD-K34435836","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)C5CCC5)cc34)[C@@H](CO)O2)cc1","inchi_key":"QQFSWHWRRZLIPD-DFICYWPVSA-N","NameAliasMer":"BRD-K34435836","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34447376","pert_iname":"BRD-K34447376","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc4ccc(NS(=O)(=O)C)cc4CC1=O","inchi_key":"PFQWGWQENUDDJX-VKIDHGPPSA-N","NameAliasMer":"BRD-K34447376","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34451734","pert_iname":"BRD-K34451734","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(Cc3ccccn3)C2)N1Cc1cncnc1","inchi_key":"WURJDUNUSFAORT-FGZHOGPDSA-N","NameAliasMer":"BRD-K34451734","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34462187","pert_iname":"BRD-K34462187","canonical_smiles":"CC(C)[C@H]1COCn2nncc2CC[C@H](C)C(=O)N1","inchi_key":"KMVPRHZQAHHWPR-CMPLNLGQSA-N","is_touchstone":0,"pubchem_cid":"54649863","NameAliasMer":"BRD-K34462187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34462945","pert_iname":"BRD-K34462945","canonical_smiles":"COc1cccc(NC(=O)Nc2ccc3OC[C@@H]4O[C@@H](CC(=O)NCCc5ccccc5)CC[C@@H]4N(C)C(=O)c3c2)c1","inchi_key":"UEIQSFPBDLFQGU-WBJKNQCFSA-N","NameAliasMer":"BRD-K34462945","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34466966","pert_iname":"BRD-K34466966","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"XUZKWORPTAYLRR-GGBSJPMNSA-N","NameAliasMer":"BRD-K34466966","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34495954","pert_iname":"BRD-K34495954","canonical_smiles":"[O-][N+](=O)c1ccccc1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3","inchi_key":"QXQZYSGHLQEFCB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25886838","chembl_id":"CHEMBL1438656","molregno":862540,"PubChem_ID":25886838,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K34495954","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34502913","pert_iname":"BRD-K34502913","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)N3CCOCC3)O[C@H]2COc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2C1=O","inchi_key":"RISZPRWRWDPXQV-OEOAZWSVSA-N","NameAliasMer":"BRD-K34502913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34516743","pert_iname":"BRD-K34516743","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)C(=O)Nc3ccccc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"GBDHSNMZLIRBLK-SODQHWRNSA-N","NameAliasMer":"BRD-K34516743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34522271","pert_iname":"BRD-K34522271","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCc3cn(CCCC1=O)nn3","inchi_key":"DGDOMSZWPVXBGZ-IPJJNNNSSA-N","NameAliasMer":"BRD-K34522271","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34532593","pert_iname":"BRD-K34532593","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H](CNC(=O)NC2CCCC2)N1C(=O)C1CC1)c1ccccc1","inchi_key":"MIGUDSVICNUUNS-GUDVDZBRSA-N","NameAliasMer":"BRD-K34532593","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34544769","pert_iname":"BRD-K34544769","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCCCC[C@H](C)Oc4ccc(NC(=O)C5CCCCC5)cc4C1=O","inchi_key":"ZXBXKIUDJVVQDV-MJQNYGCISA-N","is_touchstone":0,"pubchem_cid":"54615949","NameAliasMer":"BRD-K34544769","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34545522","pert_iname":"BRD-K34545522","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(CC(=O)N12)S(=O)(=O)c1cccc(F)c1)c1ccc(cc1)C1=CCCC1","inchi_key":"DKXZRNXCWOKGFW-ZDXQCDESSA-N","is_touchstone":0,"pubchem_cid":"60190949","NameAliasMer":"BRD-K34545522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34545919","pert_iname":"BRD-K34545919","canonical_smiles":"C/C=C/c1ccc2c(O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"KDXLDHVMUOGHJB-PNJTVDSWSA-N","is_touchstone":0,"pubchem_cid":"54624434","NameAliasMer":"BRD-K34545919","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34547533","pert_iname":"BRD-K34547533","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"YVJGPPMIPDJUMP-CYNXIGLJSA-N","is_touchstone":0,"pubchem_cid":"44487564","NameAliasMer":"BRD-K34547533","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34549246","pert_iname":"BRD-K34549246","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(Cc3ccccc3)nn2)CC[C@H]1NS(=O)(=O)c1ccccc1F","inchi_key":"INJNPRWYOQJIJD-KSEOMHKRSA-N","NameAliasMer":"BRD-K34549246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34553907","pert_iname":"BRD-K34553907","canonical_smiles":"CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)Nc1ccccc1","inchi_key":"HXGRDUONOGFVHC-LGKPFJOYSA-N","NameAliasMer":"BRD-K34553907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34556006","pert_iname":"BRD-K34556006","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N(C[C@@H]2C)[C@H](C)CO","inchi_key":"QVFRXOMYJDWMPT-NJNPRVFISA-N","NameAliasMer":"BRD-K34556006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34573832","pert_iname":"BRD-K34573832","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H]2CNC[C@H]1N2S(=O)(=O)c1ccccc1F","inchi_key":"AMPIZPGJPUBYKU-YXFZHOHLSA-N","NameAliasMer":"BRD-K34573832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34576879","pert_iname":"BRD-K34576879","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3cc(ccc3S1(=O)=O)c4ccccc4C","inchi_key":"VHCZRFPKNWPULV-VPYPWEPUSA-N","NameAliasMer":"BRD-K34576879","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34580085","pert_iname":"BRD-K34580085","canonical_smiles":"CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#Cc1cccc(OC)c1","inchi_key":"HWTLLAZAXGMWGF-OYRHQHFDSA-N","NameAliasMer":"BRD-K34580085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34585937","pert_iname":"BRD-K34585937","canonical_smiles":"CC(=O)N1CC[C@@H]2[C@H]1c1cc(ccc1N[C@@H]2CO)-c1ccc(F)cc1","inchi_key":"FUZLZJOZWQSGAD-DBVUQKKJSA-N","NameAliasMer":"BRD-K34585937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34596778","pert_iname":"BRD-K34596778","canonical_smiles":"CC=CCn1c(SCc2ccccc2)nc2n(C)c(=O)[nH]c(=O)c12","inchi_key":"TZABDFYHNLGMHW-ONEGZZNKSA-N","is_touchstone":0,"pubchem_cid":"646090","chembl_id":"CHEMBL1991498","molregno":1312789,"PubChem_ID":646090,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K34596778","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34604832","pert_iname":"BRD-K34604832","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@@H]2COc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O","inchi_key":"KPGMTKVYFCJESC-KODFZCBSSA-N","NameAliasMer":"BRD-K34604832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34607017","pert_iname":"BRD-K34607017","canonical_smiles":"COCC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1ccncc1","inchi_key":"DUFLBGPFMCCCEO-RZUBCFFCSA-N","NameAliasMer":"BRD-K34607017","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34629721","pert_iname":"BRD-K34629721","canonical_smiles":"CN(C)CC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2S(C)(=O)=O)c1ccccc1","inchi_key":"ZCHHZBZNAHNPFR-GDBMZVCRSA-N","NameAliasMer":"BRD-K34629721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34639069","pert_iname":"BRD-K34639069","canonical_smiles":"CS(=O)(=O)N1CC2(C1)[C@H]([C@@H](CO)N2CCC(F)(F)F)c1ccccc1","inchi_key":"BCAZVDUHBXMCES-KGLIPLIRSA-N","NameAliasMer":"BRD-K34639069","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34665338","pert_iname":"BRD-K34665338","canonical_smiles":"CCC(=O)N1C[C@]2(CCN(CC2)C(=O)Nc2c(C)noc2C)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO","inchi_key":"VMAIHIRLRJTNCQ-FQEVSTJZSA-N","NameAliasMer":"BRD-K34665338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34666250","pert_iname":"BRD-K34666250","canonical_smiles":"COc1ccccc1C#Cc2ccc3c(O[C@H](CN(C)Cc4cccnc4)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c2","inchi_key":"AWBBMFXXCINDIY-RLPNJSHFSA-N","NameAliasMer":"BRD-K34666250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34673904","pert_iname":"BRD-K34673904","canonical_smiles":"CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"QTKSJTZHLLMPJE-YVHKJVDXSA-N","NameAliasMer":"BRD-K34673904","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34684441","pert_iname":"BRD-K34684441","canonical_smiles":"CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1","inchi_key":"RQAOUBOGQGVTCU-YFVAEKQCSA-N","NameAliasMer":"BRD-K34684441","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34692511","pert_iname":"BRD-K34692511","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(cc3)C(F)(F)F)ccc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"GXRZKRPKTHFHBM-WJONJSRFSA-N","NameAliasMer":"BRD-K34692511","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34695725","pert_iname":"BRD-K34695725","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)C[C@@H](CC(=O)N(C)C[C@@H]1O2)c1ccccc1)C#N","inchi_key":"CIRYYAWURCKBQH-DTBHQADXSA-N","NameAliasMer":"BRD-K34695725","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34711351","pert_iname":"BRD-K34711351","canonical_smiles":"CCc1ccc(Oc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1","inchi_key":"FPOISEYHNOEDPU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46172920","chembl_id":"CHEMBL1703562","molregno":1084293,"PubChem_ID":46172920,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K34711351","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34730083","pert_iname":"BRD-K34730083","canonical_smiles":"CNC[C@H]1OCc2cn(CCCC(=O)N(C[C@@H]1C)[C@@H](C)CO)nn2","inchi_key":"DOGJCEWMCMFHOH-KCQAQPDRSA-N","NameAliasMer":"BRD-K34730083","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34739003","pert_iname":"BRD-K34739003","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCOCC1","inchi_key":"HJKBIQDSPUJSJY-KJWYOANISA-N","NameAliasMer":"BRD-K34739003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34755514","pert_iname":"BRD-K34755514","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C1=O","inchi_key":"BNEDOCMZXPXXCZ-LRAJWGHMSA-N","NameAliasMer":"BRD-K34755514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34758135","pert_iname":"BRD-K34758135","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"VFFXTZRIOLHXNX-KCYKTTMJSA-N","NameAliasMer":"BRD-K34758135","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34766381","pert_iname":"BRD-K34766381","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)NC(C)C","inchi_key":"AEHXNEHGWHBDEN-ISJBWFOZSA-N","NameAliasMer":"BRD-K34766381","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34781184","pert_iname":"BRD-K34781184","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)c6ccc7OCOc7c6)cc45","inchi_key":"HZYAIKCNCGBDKG-AXMQAMFRSA-N","NameAliasMer":"BRD-K34781184","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34786682","pert_iname":"BRD-K34786682","canonical_smiles":"CCCNC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H]1C)OC","inchi_key":"LVUSIZZVUUASSP-YRNRMSPPSA-N","NameAliasMer":"BRD-K34786682","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34787855","pert_iname":"BRD-K34787855","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc3ncc(C#CC4(O)CCCC4)cc3C1=O","inchi_key":"FLFHXFOLABGIIH-NMMYMHLASA-N","NameAliasMer":"BRD-K34787855","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34798063","pert_iname":"BRD-K34798063","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"LFSFSXVVLAKPPY-KYFCECMNSA-N","NameAliasMer":"BRD-K34798063","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34798777","pert_iname":"BRD-K34798777","canonical_smiles":"COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)c3cnccn3)[C@H](CO)O2)nn1","inchi_key":"WCJFLIIYNCSVNP-KUDFPVQQSA-N","NameAliasMer":"BRD-K34798777","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34799054","pert_iname":"BRD-K34799054","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccnc(c2)N3CCOCC3)OCc4ccccc4-c5ccccc5C1=O","inchi_key":"IOQJCBWFRPGQBJ-BOYVUMAVSA-N","NameAliasMer":"BRD-K34799054","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34800739","pert_iname":"BRD-K34800739","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccnc2)OCc3cnnn3CCCC1=O","inchi_key":"BVMGYWBUQYFDAA-UEXGIBASSA-N","NameAliasMer":"BRD-K34800739","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34810022","pert_iname":"BRD-K34810022","canonical_smiles":"OC[C@H]1N[C@H](CNC(=O)C2CCCC2)[C@H]1c1ccc(cc1)-c1cncnc1","inchi_key":"OACCKIJWBOQOAA-VAMGGRTRSA-N","is_touchstone":0,"pubchem_cid":"60182592","NameAliasMer":"BRD-K34810022","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34811324","pert_iname":"BRD-K34811324","canonical_smiles":"COc1cccc(c1)C(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)c2ccc(F)cc2)c2ccccc12","inchi_key":"DMZOAGGJCGYILZ-SGNDLWITSA-N","NameAliasMer":"BRD-K34811324","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34812979","pert_iname":"BRD-K34812979","canonical_smiles":"Fc1ccc(CN2[C@H]3CNC[C@@H]2[C@H]3c2ccc(cc2)-c2ccccc2)cc1","inchi_key":"LOASXRAPWWMBQD-BKFWDETESA-N","NameAliasMer":"BRD-K34812979","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34816161","pert_iname":"BRD-K34816161","canonical_smiles":"C(N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(C=Cc2ccccc2)cc1)c1nccs1","inchi_key":"MGYKNHXYXRUMTQ-XXTYNBNQSA-N","NameAliasMer":"BRD-K34816161","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34825242","pert_iname":"BRD-K34825242","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)Nc1ccc(F)cc1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"RFRREKCMRAAOSC-KYPHJKQUSA-N","NameAliasMer":"BRD-K34825242","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34829873","pert_iname":"BRD-K34829873","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCCN2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"PIMBJQHAALXIRA-OTOHDBPVSA-N","NameAliasMer":"BRD-K34829873","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34834946","pert_iname":"BRD-K34834946","canonical_smiles":"COCC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1ccncc1","inchi_key":"DUFLBGPFMCCCEO-TUNNFDKTSA-N","NameAliasMer":"BRD-K34834946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34836852","pert_iname":"BRD-K34836852","canonical_smiles":"C/C=C/c1ccc2c(O[C@H](CN(C)C(=O)c3cccc(F)c3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"HLWQBWVHAFMNAR-ZPXOVLSXSA-N","is_touchstone":0,"pubchem_cid":"54624303","NameAliasMer":"BRD-K34836852","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34839715","pert_iname":"BRD-K34839715","canonical_smiles":"COc1cccc(CNC(=O)C[C@@H]2CC[C@H](NC(C)=O)[C@H](CO)O2)c1","inchi_key":"QHWKOKDSIMAAGX-ULQDDVLXSA-N","NameAliasMer":"BRD-K34839715","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34844610","pert_iname":"BRD-K34844610","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1cccc(F)c1","inchi_key":"VMZNVRZPRJWEKA-VDKIKQQVSA-N","NameAliasMer":"BRD-K34844610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34856675","pert_iname":"BRD-K34856675","canonical_smiles":"CN1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)c2cccnc2)c2ccccc12","inchi_key":"HMHJMYVNXCTXRA-IKGGRYGDSA-N","NameAliasMer":"BRD-K34856675","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34869284","pert_iname":"BRD-K34869284","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NC4CCCC4)O[C@@H]3CO)c2c1","inchi_key":"BEWGTMHICYCEOA-ODZKNYGOSA-N","NameAliasMer":"BRD-K34869284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34886590","pert_iname":"BRD-K34886590","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)Cc1ccccc1","inchi_key":"QLTLHCXYXFRUOC-ZEVJAHDQSA-N","NameAliasMer":"BRD-K34886590","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34898196","pert_iname":"BRD-K34898196","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2ccc(F)cc2)CC[C@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1","inchi_key":"ONEMPWMAPHHZJV-DBVUQKKJSA-N","NameAliasMer":"BRD-K34898196","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34898609","pert_iname":"BRD-K34898609","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)C6CCOCC6)cc45","inchi_key":"MARYDHBQWVLAFX-LCZYSZMCSA-N","NameAliasMer":"BRD-K34898609","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34898990","pert_iname":"BRD-K34898990","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3CC(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"FCJPELNAJUOLHS-OVMXQCPESA-N","NameAliasMer":"BRD-K34898990","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34913101","pert_iname":"BRD-K34913101","canonical_smiles":"CCS(=O)(=O)N1[C@@H](CO)[C@@H](c2ccc(cc2)C=CC)C11CN(C1)C(C)=O","inchi_key":"FWNIWTZANIWACG-UKZKYTFVSA-N","NameAliasMer":"BRD-K34913101","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34922409","pert_iname":"BRD-K34922409","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2C#N)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"VOTKEIORIBNPMA-RLPNJSHFSA-N","NameAliasMer":"BRD-K34922409","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34929727","pert_iname":"BRD-K34929727","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)NCc4cccc(F)c4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"BYJFOJVMGKORHN-FJIJXJHWSA-N","NameAliasMer":"BRD-K34929727","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34937870","pert_iname":"BRD-K34937870","canonical_smiles":"CCCNC(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO)c3cncnc3","inchi_key":"NMUQMAVVZJKKCB-FIKGOQFSSA-N","NameAliasMer":"BRD-K34937870","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34940426","pert_iname":"BRD-K34940426","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@@H]2N(Cc2cc(F)ccc2F)[C@@H]1C(=O)N1CCOCC1","inchi_key":"LANSPELNPINRAU-QPAOKJHLSA-N","NameAliasMer":"BRD-K34940426","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34952911","pert_iname":"BRD-K34952911","canonical_smiles":"CNC(=O)CCc1cc2ccccc2[nH]1","inchi_key":"HSZDNMGFXNNHOX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"687114","NameAliasMer":"BRD-K34952911","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34960081","pert_iname":"BRD-K34960081","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C1=O","inchi_key":"TXGYYWCQXDVHML-JDNLVSNKSA-N","is_touchstone":0,"pubchem_cid":"44485890","NameAliasMer":"BRD-K34960081","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34966059","pert_iname":"BRD-K34966059","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)OCc3cn(CCCC1=O)nn3","inchi_key":"HYLLQKBLPQWSSO-WWMYMODYSA-N","NameAliasMer":"BRD-K34966059","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34968258","pert_iname":"BRD-K34968258","canonical_smiles":"Cc1ccc(Cn2ncc3c(ncnc23)N4CCN(CC4)c5ccc(C)cc5)cc1","inchi_key":"OJTUEASMVVJXHR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"661907","chembl_id":"CHEMBL1571397","molregno":995281,"PubChem_ID":661907,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K34968258","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34974324","pert_iname":"BRD-K34974324","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"GNLIZSFOCYRQDY-VXLXPWSCSA-N","is_touchstone":0,"pubchem_cid":"44490640","NameAliasMer":"BRD-K34974324","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34981405","pert_iname":"BRD-K34981405","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"BVXYTNIWYSYKAL-DTTPJGKXSA-N","NameAliasMer":"BRD-K34981405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34982474","pert_iname":"BRD-K34982474","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CCC1","inchi_key":"FNBLPFIHIJQMKK-BSRJHKFKSA-N","NameAliasMer":"BRD-K34982474","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34985200","pert_iname":"BRD-K34985200","canonical_smiles":"CN(C)CC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)CN(C)C","inchi_key":"PODBPCCRVPZCDI-KNKQGSTJSA-N","NameAliasMer":"BRD-K34985200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34992378","pert_iname":"BRD-K34992378","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)c1cccc(F)c1)-c1ccccc1F","inchi_key":"CLIVIFLLNNUVCZ-CTUHWIOQSA-N","NameAliasMer":"BRD-K34992378","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35002913","pert_iname":"BRD-K35002913","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"OJLJDVMGKDSXAU-QQSVUBKYSA-N","NameAliasMer":"BRD-K35002913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35004659","pert_iname":"BRD-K35004659","canonical_smiles":"Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2c(O)ccc3ccccc23","inchi_key":"TXRJXQZGDNMWFJ-YZSQISJMSA-N","is_touchstone":0,"pubchem_cid":"44634719","NameAliasMer":"BRD-K35004659","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35024477","pert_iname":"BRD-K35024477","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"GNLIZSFOCYRQDY-CUMRGQLISA-N","is_touchstone":0,"pubchem_cid":"44490586","NameAliasMer":"BRD-K35024477","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35035132","pert_iname":"BRD-K35035132","canonical_smiles":"CC(=O)Nc1ccc(/C=C/c2noc(n2)c3ccccc3O)cc1","inchi_key":"KXDRZYJTTYXIEO-DHZHZOJOSA-N","is_touchstone":0,"pubchem_cid":"5741184","NameAliasMer":"BRD-K35035132","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35035541","pert_iname":"BRD-K35035541","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)C2CC2)CC[C@H]1NC(=O)Nc1cc(F)ccc1F","inchi_key":"HBSXUOUHADHDTK-GMBSWORKSA-N","NameAliasMer":"BRD-K35035541","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35039537","pert_iname":"BRD-K35039537","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H](C)N(C[C@@H]1C)S(C)(=O)=O","inchi_key":"CRZDWKBDRGRNEI-AVYPCKFXSA-N","NameAliasMer":"BRD-K35039537","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35046132","pert_iname":"BRD-K35046132","canonical_smiles":"CCCCc1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1","inchi_key":"VZEYKHUSXMMBQZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1814490","chembl_id":"CHEMBL1887272","molregno":1227843,"PubChem_ID":1814490,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K35046132","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35046689","pert_iname":"BRD-K35046689","canonical_smiles":"CCCC(=O)N1C[C@]2(CCN(CC2)S(=O)(=O)CC)c2c([C@@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"MJMXLJSDDFUPOG-FQEVSTJZSA-N","NameAliasMer":"BRD-K35046689","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35060373","pert_iname":"BRD-K35060373","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(O)=O)CC[C@@H]2N(C1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1","inchi_key":"WUYMKGAOXGWOLL-JJJJLYANSA-N","NameAliasMer":"BRD-K35060373","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35060817","pert_iname":"BRD-K35060817","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO","inchi_key":"XCDRDXJNPKYISK-DLVCFXQMSA-N","NameAliasMer":"BRD-K35060817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35073835","pert_iname":"BRD-K35073835","canonical_smiles":"COCC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)Nc1ccccc1F","inchi_key":"JQIVWCFXIXDPKG-QNWVGRARSA-N","NameAliasMer":"BRD-K35073835","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35080107","pert_iname":"BRD-K35080107","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(C2)C(=O)c2ccncc2)N1CC1CCOCC1","inchi_key":"WQHAYWAKIXADAJ-YADHBBJMSA-N","NameAliasMer":"BRD-K35080107","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35081088","pert_iname":"BRD-K35081088","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1","inchi_key":"QOIMCQVGUSYUFV-OZOXKJRCSA-N","NameAliasMer":"BRD-K35081088","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35083768","pert_iname":"BRD-K35083768","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H](N2)[C@H]1C(=O)NCCCN1CCOCC1","inchi_key":"QXIHUUSMHZUCPE-SCPDWHHUSA-N","NameAliasMer":"BRD-K35083768","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35088115","pert_iname":"BRD-K35088115","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2Oc3c(cccc3C(=O)N(C[C@H]2C)[C@@H](C)CO)N(C)C","inchi_key":"OMQHFJKBCUHLTI-STSQHVNTSA-N","NameAliasMer":"BRD-K35088115","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35089608","pert_iname":"BRD-K35089608","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)NC(C)C","inchi_key":"CYXOTKWKLUXHGN-GSHUGGBRSA-N","NameAliasMer":"BRD-K35089608","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35090513","pert_iname":"BRD-K35090513","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"OANCONKVZGQSHB-LIHQSLCGSA-N","is_touchstone":0,"pubchem_cid":"54615042","NameAliasMer":"BRD-K35090513","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35095050","pert_iname":"BRD-K35095050","canonical_smiles":"C/C=C/c1ccc2c(O[C@@H](CN(C)CC3CCOCC3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"PJAYKLYFYLNPHZ-OGKFIPCTSA-N","is_touchstone":0,"pubchem_cid":"54619008","NameAliasMer":"BRD-K35095050","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35100006","pert_iname":"BRD-K35100006","canonical_smiles":"CN1[C@H](CO)[C@H]2CCN([C@H]2c2cc(Br)ccc12)C(=O)CN1CCOCC1","inchi_key":"FVZAMJIWWLWJHV-LSBZLQRGSA-N","NameAliasMer":"BRD-K35100006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35100517","pert_iname":"BRD-K35100517","canonical_smiles":"CC(=NOC(=O)C1CCCCC1)c1nccs1","inchi_key":"RRXZTDHBRAEGPA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3830711","NameAliasMer":"BRD-K35100517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35101110","pert_iname":"BRD-K35101110","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)c1ccccc1F)-c1cccc(c1)C#N","inchi_key":"GUNIHDHNDNIIMI-OPXMRZJTSA-N","NameAliasMer":"BRD-K35101110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35103917","pert_iname":"BRD-K35103917","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@@H](C)CO)nn3)cc1","inchi_key":"OFOUXQSPHPQRAF-NPPFBWRTSA-N","NameAliasMer":"BRD-K35103917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35111787","pert_iname":"BRD-K35111787","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"HVNBSBCCDAKDPU-DNRQZRRGSA-N","NameAliasMer":"BRD-K35111787","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K35131740","pert_iname":"BRD-K35131740","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1","inchi_key":"IOGMTQBPALZMTJ-RRPUWOKSSA-N","NameAliasMer":"BRD-K35131740","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K35208671","pert_iname":"BRD-K35208671","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(CCC(F)(F)F)C[C@@H]12","inchi_key":"SUWVCNKGBWKVIR-GVAUOCQISA-N","is_touchstone":0,"pubchem_cid":"54668991","NameAliasMer":"BRD-K35208671","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K35224528","pert_iname":"BRD-K35224528","canonical_smiles":"OC[C@H]1[C@@H]([C@H](C#N)N1C(=O)CCN1CCCCC1)c1ccccc1","inchi_key":"DNWBFORDJWKZCR-JENIJYKNSA-N","NameAliasMer":"BRD-K35224528","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K35254025","pert_iname":"BRD-K35254025","canonical_smiles":"OC(=O)c1ccc(cc1)c2noc(n2)c3cccc(Cl)c3","inchi_key":"XACRKOFPLIWKOQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142416","chembl_id":"CHEMBL1706269","molregno":1087000,"PubChem_ID":44142416,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K35254025","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K35306330","pert_iname":"BRD-K35306330","canonical_smiles":"COc1ccc(cc1)C(=O)N1C[C@H]2[C@H]([C@H](CO)N2Cc2ccc(Cl)cc2)c2ccccc12","inchi_key":"JBDQNBWFIJYPAM-CCDWMCETSA-N","NameAliasMer":"BRD-K35306330","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35307739","pert_iname":"BRD-K35307739","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(C(=O)Nc3ccccc3Cl)c3ccccc23)N1Cc1ccncc1","inchi_key":"OFSCYZFDWSFVNI-ZLNRFVROSA-N","NameAliasMer":"BRD-K35307739","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35334027","pert_iname":"BRD-K35334027","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"ZELRDESQNQXQCO-GOHWNWGWSA-N","NameAliasMer":"BRD-K35334027","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K35400569","pert_iname":"BRD-K35400569","canonical_smiles":"O[C@H]1CN[C@H]2CC[C@H](CC(=O)Nc3nccs3)O[C@@H]2COC1","inchi_key":"LPUMVFGYOYFXDR-WHOHXGKFSA-N","NameAliasMer":"BRD-K35400569","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35404971","pert_iname":"BRD-K35404971","canonical_smiles":"CC(C)[C@@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"RFSXMDVZFWHRJB-RSOWOKRSSA-N","NameAliasMer":"BRD-K35404971","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35410462","pert_iname":"BRD-K35410462","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1[C@H]2CN(Cc3cocn3)C[C@@H]1N2","inchi_key":"CJYGIVDOFSQGHT-JKHIJQBDSA-N","NameAliasMer":"BRD-K35410462","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K35429561","pert_iname":"BRD-K35429561","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N","inchi_key":"QGQQBUILFZGYME-MWHZBGGUSA-N","NameAliasMer":"BRD-K35429561","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K35440818","pert_iname":"BRD-K35440818","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)N3CCOCC3)O[C@@H]2COc2ccc(NS(C)(=O)=O)cc2C1=O","inchi_key":"VPEDYPFQYJVQKE-HHXXYDBFSA-N","NameAliasMer":"BRD-K35440818","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35440877","pert_iname":"BRD-K35440877","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"QUGGTUJVTWBVOW-DRSNIGMVSA-N","NameAliasMer":"BRD-K35440877","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35443780","pert_iname":"BRD-K35443780","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCOCC2)Oc3cc(C#Cc4ccccc4F)ccc3S1(=O)=O","inchi_key":"WFHCWVTWIFSLHF-VPYPWEPUSA-N","is_touchstone":0,"pubchem_cid":"54620040","NameAliasMer":"BRD-K35443780","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35451338","pert_iname":"BRD-K35451338","canonical_smiles":"CN(C)CC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(CC3CCOCC3)C[C@@H]12","inchi_key":"FFADYTJPCMLSOJ-NXCFDTQHSA-N","is_touchstone":0,"pubchem_cid":"54667072","NameAliasMer":"BRD-K35451338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35455895","pert_iname":"BRD-K35455895","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCc3ccc4OCOc4c3)O[C@H]2COc2ccc(NC(=O)c3ccccc3F)cc2C1=O","inchi_key":"GPWYEVCXUJXIOI-GDRRSRKRSA-N","NameAliasMer":"BRD-K35455895","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35462725","pert_iname":"BRD-K35462725","canonical_smiles":"C/C=C/c1ccc2c(O[C@@H](CN(C)C(=O)c3cccc(F)c3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"HLWQBWVHAFMNAR-UHFRQCOTSA-N","is_touchstone":0,"pubchem_cid":"54624302","NameAliasMer":"BRD-K35462725","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35468072","pert_iname":"BRD-K35468072","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CNc3ccccc23)N1Cc1cccnc1","inchi_key":"YYSMFPMBCDAVOS-YESZJQIVSA-N","NameAliasMer":"BRD-K35468072","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35470597","pert_iname":"BRD-K35470597","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)Nc2c(C)noc2C)C=C1","inchi_key":"IXKFMJFBYVYICU-BZUAXINKSA-N","NameAliasMer":"BRD-K35470597","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35493431","pert_iname":"BRD-K35493431","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NC3CCCC3)O[C@@H]2COc2ccc(NC(=O)c3cc(C)on3)cc2C1=O","inchi_key":"OWLQYYZEQLHDAT-QTGUNEKASA-N","NameAliasMer":"BRD-K35493431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35510956","pert_iname":"BRD-K35510956","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc3OCOc3c2)O1","inchi_key":"QICYWJCDSALLPT-NXWNEQKCSA-N","NameAliasMer":"BRD-K35510956","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35514965","pert_iname":"BRD-K35514965","canonical_smiles":"COc1cc(OC)cc(c1)-c1csc(n1)N1CCC(CC1)C(N)=O","inchi_key":"ULWJIMVSDPVKNX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338828","NameAliasMer":"BRD-K35514965","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35522276","pert_iname":"BRD-K35522276","canonical_smiles":"OC[C@H]1[C@@H](c2ccccc2)C2(CN(C2)S(=O)(=O)c2ccccc2)N1CC1CCCC1","inchi_key":"BSIGSQJJGCVKJX-XZOQPEGZSA-N","is_touchstone":0,"pubchem_cid":"60190020","NameAliasMer":"BRD-K35522276","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35522326","pert_iname":"BRD-K35522326","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(Cc2nccs2)CC1)C(=O)C1CCOCC1","inchi_key":"IAWRNXOODRNTQS-JOCHJYFZSA-N","NameAliasMer":"BRD-K35522326","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35535652","pert_iname":"BRD-K35535652","canonical_smiles":"CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1cncnc1)C(=O)NCc1ccccc1F","inchi_key":"YBJDMCPYPJWKRF-KWAZPYRMSA-N","NameAliasMer":"BRD-K35535652","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35554380","pert_iname":"BRD-K35554380","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"PETXHQBGDUFNPW-NPPFBWRTSA-N","NameAliasMer":"BRD-K35554380","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35558120","pert_iname":"BRD-K35558120","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@H](CC(=O)NCc3ccc(Cl)cc3)CC[C@@H]2N(Cc2cc(F)ccc2F)C1","inchi_key":"VYCGBAYEGCCJIH-HIGZBPRKSA-N","NameAliasMer":"BRD-K35558120","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35562235","pert_iname":"BRD-K35562235","canonical_smiles":"CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1C(=O)Cc1cccnc1","inchi_key":"KPWZAVBDHNROKR-KZKYLIHBSA-N","NameAliasMer":"BRD-K35562235","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35568648","pert_iname":"BRD-K35568648","canonical_smiles":"COC(=O)CCCCCCC(=O)N/N=C/c1ccc(Sc2nnc(C)n2C)o1","inchi_key":"CVEDAPYNJXDCSD-XDHOZWIPSA-N","is_touchstone":0,"pubchem_cid":"23892254","NameAliasMer":"BRD-K35568648","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35571012","pert_iname":"BRD-K35571012","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)[C@H](CN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N)OC","inchi_key":"YDHXSWOLXDIZHC-DYCPSGBQSA-N","NameAliasMer":"BRD-K35571012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35577141","pert_iname":"BRD-K35577141","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)C(=O)Nc3ccc(cc3)C(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"IGYTWTPNUQKVPY-PUMORYBASA-N","is_touchstone":0,"pubchem_cid":"44618375","NameAliasMer":"BRD-K35577141","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35584941","pert_iname":"BRD-K35584941","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2COc2ccc(NC(=O)c3ccc(cc3)C(F)(F)F)cc2C1=O","inchi_key":"CCWJWXJNOLFYBD-ONDZYYNLSA-N","NameAliasMer":"BRD-K35584941","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35589880","pert_iname":"BRD-K35589880","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC(F)(F)F)C[C@@H]2[C@H]1Oc3ccc(NC(=O)c4cccnc4)cc23","inchi_key":"ILIPRRONQGJVHL-PFSLXQJOSA-N","NameAliasMer":"BRD-K35589880","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35613686","pert_iname":"BRD-K35613686","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)Nc1cccc(F)c1","inchi_key":"UCBYLLYLADIOJP-WPFOTENUSA-N","NameAliasMer":"BRD-K35613686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35615823","pert_iname":"BRD-K35615823","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N(C[C@@H]2C)[C@@H](C)CO)c1","inchi_key":"UFPGTWMRZCUHBI-BERHBOFZSA-N","NameAliasMer":"BRD-K35615823","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35616093","pert_iname":"BRD-K35616093","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc3OCOc3c2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)Nc6ccc(cc6)C(F)(F)F)cc45","inchi_key":"DCKQIPUZKHPVQM-UKTDVOJESA-N","is_touchstone":0,"pubchem_cid":"54647366","NameAliasMer":"BRD-K35616093","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35628245","pert_iname":"BRD-K35628245","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","inchi_key":"WIJHLCNCWFONNF-JLHGSKIFSA-N","NameAliasMer":"BRD-K35628245","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35637774","pert_iname":"BRD-K35637774","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H]2COc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","inchi_key":"VDMGESCZGFUZFC-UMXIMWEHSA-N","NameAliasMer":"BRD-K35637774","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35638681","pert_iname":"BRD-K35638681","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4c(NC(=O)c5ccc(cc5)c6nccs6)cccc4C1=O","inchi_key":"UIWHTZIAIXNFGN-DGHZZKTQSA-N","is_touchstone":0,"pubchem_cid":"44506808","NameAliasMer":"BRD-K35638681","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35654724","pert_iname":"BRD-K35654724","canonical_smiles":"COc1cccc(c1)-c1ccc2N[C@@H](CO)[C@H]3CCN([C@H]3c2c1)S(=O)(=O)c1cn(C)cn1","inchi_key":"CSGQIFMBSMLAAS-RZFNWQHOSA-N","NameAliasMer":"BRD-K35654724","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35660899","pert_iname":"BRD-K35660899","canonical_smiles":"CCS(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO","inchi_key":"RAGICHRDMJGUIX-BFHYXJOUSA-N","NameAliasMer":"BRD-K35660899","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35689168","pert_iname":"BRD-K35689168","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2F)Oc3ncc(cc3C1=O)C4=CCCC4","inchi_key":"UPQGSBDKNNCSHF-RRQZXNHTSA-N","NameAliasMer":"BRD-K35689168","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35691352","pert_iname":"BRD-K35691352","canonical_smiles":"COc1cccc(c1)c2cccc(c2)c3nc(cc4CN([C@H](CCO)c43)S(=O)C(C)(C)C)C(=O)O","inchi_key":"SQSYVIJPLUBFQG-MMHRDOBHSA-N","NameAliasMer":"BRD-K35691352","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35701136","pert_iname":"BRD-K35701136","canonical_smiles":"COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(cc4)C(F)(F)F)cc3C(=O)N2C)O1","inchi_key":"IHFHUJYSWKNBRD-FBBABVLZSA-N","is_touchstone":0,"pubchem_cid":"54654656","NameAliasMer":"BRD-K35701136","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35702939","pert_iname":"BRD-K35702939","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N([C@@H]1C#N)C(=O)NC1CCCCC1","inchi_key":"UEJLJRRJJUOYFY-SMIHKQSGSA-N","NameAliasMer":"BRD-K35702939","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35712980","pert_iname":"BRD-K35712980","canonical_smiles":"CNC[C@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)c3cccc(c3)C(=O)N(C)C","inchi_key":"JOFZJSROTWODFL-WHSLLNHNSA-N","NameAliasMer":"BRD-K35712980","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35716266","pert_iname":"BRD-K35716266","canonical_smiles":"CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1","inchi_key":"WVVDCAKHEAPTNY-QILLFSRXSA-N","NameAliasMer":"BRD-K35716266","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35716340","pert_iname":"BRD-K35716340","canonical_smiles":"C(Cn1c2ccccc2c3ccccc13)c4nc5ccccc5[nH]4","inchi_key":"JOYQBQFJPLXICC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1641662","NameAliasMer":"BRD-K35716340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35719087","pert_iname":"BRD-K35719087","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ccc(NC(=O)C4CC4)cc3C1=O","inchi_key":"KUULAZFVSMPUFO-DPOKWSEZSA-N","NameAliasMer":"BRD-K35719087","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35727710","pert_iname":"BRD-K35727710","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)C1CCOCC1","inchi_key":"NPOMWXYRXNIYSA-JLHGSKIFSA-N","NameAliasMer":"BRD-K35727710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35737468","pert_iname":"BRD-K35737468","canonical_smiles":"CC(C)(C)n1ncc2c(=O)n(Cc3cc(F)c(Cl)cc3Cl)cnc12","inchi_key":"YTDLIRCYIUEHAB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142111","chembl_id":"CHEMBL2131943","molregno":1403894,"PubChem_ID":44142111,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K35737468","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35738777","pert_iname":"BRD-K35738777","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"IJWLFSVDDGQQHF-JQHZVFBJSA-N","NameAliasMer":"BRD-K35738777","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35743871","pert_iname":"BRD-K35743871","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)C[C@@H](CC(=O)N(C)C[C@@H]1O2)c1ccccc1)C#N","inchi_key":"DIIJYNJFSHJSFY-RYJQUDHMSA-N","NameAliasMer":"BRD-K35743871","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35745977","pert_iname":"BRD-K35745977","canonical_smiles":"Fc1cccc(CN2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(cc2)-c2cncnc2)c1","inchi_key":"QVVADCIQRXNSKX-ZBYYUNFXSA-N","is_touchstone":0,"pubchem_cid":"60185457","NameAliasMer":"BRD-K35745977","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35760166","pert_iname":"BRD-K35760166","canonical_smiles":"COCC(=O)NC[C@@H]1[C@@H]([C@H](CO)N1C(=O)C1CC1)c1ccc(cc1)C1=CCCC1","inchi_key":"QFILKHAMRPHMJJ-URVUXULASA-N","NameAliasMer":"BRD-K35760166","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35769695","pert_iname":"BRD-K35769695","canonical_smiles":"COc1ccccc1C(=O)Nc1ccc2OC[C@H]3O[C@H](CC(=O)NCCc4ccncc4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"PQVOHAVDCPBJEV-UTOLSJPLSA-N","NameAliasMer":"BRD-K35769695","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35786295","pert_iname":"BRD-K35786295","canonical_smiles":"CCC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO","inchi_key":"BYMJCSXXYVSKMN-NUEKZKHPSA-N","NameAliasMer":"BRD-K35786295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35789946","pert_iname":"BRD-K35789946","canonical_smiles":"COc1ccc(C[C@@H]2CCc3cnnn3COC[C@H](Cc3ccccc3)NC2=O)cc1","inchi_key":"ZTXIXZGWFUPFTL-SFTDATJTSA-N","NameAliasMer":"BRD-K35789946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35790918","pert_iname":"BRD-K35790918","canonical_smiles":"O=C(OCC#CCSc1nnc(o1)c2cccc3ccccc23)c4cccc5[nH]ccc45","inchi_key":"QAGFDTOVQKCZRK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142086","chembl_id":"CHEMBL1270809","molregno":710055,"PubChem_ID":44142086,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K35790918","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35801103","pert_iname":"BRD-K35801103","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N([C@H]1C(=O)NCCc1ccncc1)C(=O)C1CC1","inchi_key":"OYSHQHUZVWGKJD-VHCQPULKSA-N","NameAliasMer":"BRD-K35801103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35801592","pert_iname":"BRD-K35801592","canonical_smiles":"OC[C@@H]1[C@H]([C@H](C#N)N1C(=O)C1CCOCC1)c1ccc(cc1)C#Cc1cccc(F)c1","inchi_key":"HZJTYSQKFIQHQZ-VXNXHJTFSA-N","NameAliasMer":"BRD-K35801592","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35809598","pert_iname":"BRD-K35809598","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2Cc1nccs1","inchi_key":"AQWQARACBBXMKO-GDJRKYJOSA-N","NameAliasMer":"BRD-K35809598","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35810638","pert_iname":"BRD-K35810638","canonical_smiles":"CC(C)CC#Cc1ccc2c(O[C@H](CN(C)C(=O)c3cnccn3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"ALBVOUUIQWHTKA-MZLICYQSSA-N","NameAliasMer":"BRD-K35810638","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35827873","pert_iname":"BRD-K35827873","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)Nc1ccc(F)cc1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"RFRREKCMRAAOSC-USZFVNFHSA-N","NameAliasMer":"BRD-K35827873","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35829399","pert_iname":"BRD-K35829399","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1","inchi_key":"WFGAJOALFFTPKS-JLHGSKIFSA-N","NameAliasMer":"BRD-K35829399","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35836352","pert_iname":"BRD-K35836352","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"VZSMXRDPAZDIAR-PWHSHALESA-N","NameAliasMer":"BRD-K35836352","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35842817","pert_iname":"BRD-K35842817","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(CC3CCOCC3)C[C@H]12","inchi_key":"HTOXPRASVGCNJV-ULNSLHSMSA-N","NameAliasMer":"BRD-K35842817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35854261","pert_iname":"BRD-K35854261","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"MNKHAAOLWRLKCW-WWMYMODYSA-N","NameAliasMer":"BRD-K35854261","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35858371","pert_iname":"BRD-K35858371","canonical_smiles":"CS(=O)(=O)c1nc(cs1)-c1ccc(Br)cc1","inchi_key":"JMHJVLCQKIFLRZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"12474112","NameAliasMer":"BRD-K35858371","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35860134","pert_iname":"BRD-K35860134","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@H]4[C@@H]1Oc5ccc(NS(=O)(=O)c6ccc(F)cc6)cc45","inchi_key":"BHEWHBNGLCOXBN-SWADQOEESA-N","is_touchstone":0,"pubchem_cid":"54646517","chembl_id":"CHEMBL2356537","molregno":1533726,"PubChem_ID":54646517,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K35860134","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35861449","pert_iname":"BRD-K35861449","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)NC1CCCCC1)c1ccc(cc1)-c1ccncc1","inchi_key":"UNAUWIBTTZCXBK-AKFKNWHVSA-N","NameAliasMer":"BRD-K35861449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35862891","pert_iname":"BRD-K35862891","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)C(=O)Cc1ccncc1","inchi_key":"HNVPMDBINPMNDO-FVRPBGSPSA-N","NameAliasMer":"BRD-K35862891","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35868313","pert_iname":"BRD-K35868313","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2CCCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"MOMUNQNAFOIKEQ-YZBYQZESSA-N","NameAliasMer":"BRD-K35868313","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35885715","pert_iname":"BRD-K35885715","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccsc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"XFTZCOPLMXQWPM-GNMOFYLKSA-N","NameAliasMer":"BRD-K35885715","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K36451640","pert_iname":"BRD-K36451640","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C1=O","inchi_key":"RXBYOUMPLNOHOY-WJQRCLFPSA-N","is_touchstone":0,"pubchem_cid":"44617009","NameAliasMer":"BRD-K36451640","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K36633782","pert_iname":"BRD-K36633782","canonical_smiles":"CNC[C@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)c3ccc(C)cc3","inchi_key":"JKHLNYMUPUVSIB-JXXFODFXSA-N","is_touchstone":0,"pubchem_cid":"54625379","NameAliasMer":"BRD-K36633782","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K36651625","pert_iname":"BRD-K36651625","canonical_smiles":"C=CC(=O)N1CCN(CC1)C(=O)C=C","inchi_key":"YERHJBPPDGHCRJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"193422","NameAliasMer":"BRD-K36651625","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36654803","pert_iname":"BRD-K36654803","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"UVSCGJDGVAXROK-UGDHZGHBSA-N","NameAliasMer":"BRD-K36654803","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K36665199","pert_iname":"BRD-K36665199","canonical_smiles":"Fc1ccc(c(F)c1)-n1ncc2[C@H](CCCc12)NC(=O)c1ccccn1","inchi_key":"NEHMBGOWUSGTLI-HNNXBMFYSA-N","is_touchstone":0,"pubchem_cid":"42288155","NameAliasMer":"BRD-K36665199","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36671358","pert_iname":"BRD-K36671358","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N2C)O1","inchi_key":"GYVRMNXHBKDJFJ-LBGGBARHSA-N","NameAliasMer":"BRD-K36671358","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K36681355","pert_iname":"BRD-K36681355","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCC(F)(F)F)O[C@@H]2COc2ccc(NC(=O)Nc3ccc(C)cc3)cc2C1=O","inchi_key":"PPTVZYJXLGYDRY-KAGYGMCKSA-N","NameAliasMer":"BRD-K36681355","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36691793","pert_iname":"BRD-K36691793","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2ccccc2)OCc3cnnn3CCCC1=O","inchi_key":"VVYGNONDBDDRFX-DBXWQHBBSA-N","NameAliasMer":"BRD-K36691793","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36701739","pert_iname":"BRD-K36701739","canonical_smiles":"COc1cccc(c1)-c1ccc2[C@H]3N[C@H]([C@H](CO)[C@H]3Cn2c1=O)C(=O)NC1Cc2ccccc2C1","inchi_key":"CTULAYPPZYFJRD-VHCQPULKSA-N","NameAliasMer":"BRD-K36701739","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K36708799","pert_iname":"BRD-K36708799","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO","inchi_key":"LFPPDYCBOCBVHR-SOLBZPMBSA-N","NameAliasMer":"BRD-K36708799","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36716113","pert_iname":"BRD-K36716113","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](OC)[C@@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"KBGVHZBKJITMSF-MRNSCZIKSA-N","NameAliasMer":"BRD-K36716113","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36718717","pert_iname":"BRD-K36718717","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCc2cn(CCCC(=O)N(C[C@@H]1C)[C@@H](C)CO)nn2","inchi_key":"UNRRBHFUILMFRI-BQFCYCMXSA-N","NameAliasMer":"BRD-K36718717","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36721554","pert_iname":"BRD-K36721554","canonical_smiles":"CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1cccnc1)C(=O)NCc1ccccc1F","inchi_key":"YOONRACURWGVIS-GIEABIOQSA-N","NameAliasMer":"BRD-K36721554","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36725752","pert_iname":"BRD-K36725752","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]([C@@H]1C(=O)NC1CCCC1)N2CCc1ccccc1","inchi_key":"BONPOAJFWRGMIG-ANHREMPLSA-N","NameAliasMer":"BRD-K36725752","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36726271","pert_iname":"BRD-K36726271","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)OCc3cn(CCCC1=O)nn3","inchi_key":"VTXUSJLMEZRIOV-CBGDNZLLSA-N","NameAliasMer":"BRD-K36726271","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36741877","pert_iname":"BRD-K36741877","canonical_smiles":"COc1ccc(CNC(=O)c2cc3CN([C@@H](CCO)c3c(n2)-c2cccc(c2)-c2ccc(cc2)C#N)[S@@](=O)C(C)(C)C)cc1","inchi_key":"JYXARMWTMOZTGK-JCFUSDQVSA-N","NameAliasMer":"BRD-K36741877","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36747900","pert_iname":"BRD-K36747900","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@H]1CO","inchi_key":"LUVVHBIYDBULDN-SUMDDJOVSA-N","NameAliasMer":"BRD-K36747900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36754063","pert_iname":"BRD-K36754063","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(CC4CCCC4)CC3)C(=O)C3CCC3)n(C)c2c1","inchi_key":"DTSBKGAELJULKZ-RUZDIDTESA-N","NameAliasMer":"BRD-K36754063","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36754064","pert_iname":"BRD-K36754064","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3CC1=O","inchi_key":"VBIHEYQLZSGFAG-HIRWGAFWSA-N","is_touchstone":0,"pubchem_cid":"44500828","NameAliasMer":"BRD-K36754064","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36767861","pert_iname":"BRD-K36767861","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc3c(NC(=O)C4CC4)cccc3C1=O","inchi_key":"SZINXIIPKDLEBK-YRNRMSPPSA-N","is_touchstone":0,"pubchem_cid":"44499704","NameAliasMer":"BRD-K36767861","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36772364","pert_iname":"BRD-K36772364","canonical_smiles":"O=C(CSc1cccc2cccnc12)N3CCCC3","inchi_key":"RQGNWRSISVFFMW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"975656","chembl_id":"CHEMBL1412548","molregno":836432,"PubChem_ID":975656,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K36772364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36773541","pert_iname":"BRD-K36773541","canonical_smiles":"COc1ccccc1C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@H]12)C(=O)C1CCC1","inchi_key":"NRAVNVUUWRMRFK-GTNKKZTPSA-N","NameAliasMer":"BRD-K36773541","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36777393","pert_iname":"BRD-K36777393","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"ZQAIRSWGSLNDJM-JLHGSKIFSA-N","NameAliasMer":"BRD-K36777393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36787562","pert_iname":"BRD-K36787562","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)NC(C)C","inchi_key":"JIIQCTZKSPLLJR-LSQMVHIFSA-N","NameAliasMer":"BRD-K36787562","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36796217","pert_iname":"BRD-K36796217","canonical_smiles":"COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(Cl)c4)cc3C(=O)N2C)O1","inchi_key":"PZXWXIAUASIELU-FBBABVLZSA-N","is_touchstone":0,"pubchem_cid":"54654353","NameAliasMer":"BRD-K36796217","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36801517","pert_iname":"BRD-K36801517","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc3ncc(C#CCN(C)C)cc3C1=O","inchi_key":"GDMNEEJFLGDCSP-NPPFBWRTSA-N","NameAliasMer":"BRD-K36801517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36801622","pert_iname":"BRD-K36801622","canonical_smiles":"COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"UDDMVFRUSJXUEW-SFYKDHMMSA-N","NameAliasMer":"BRD-K36801622","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K37545156","pert_iname":"BRD-K37545156","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCc2cn(CCCC1=O)nn2","inchi_key":"WAHUPRWPWKVPJH-IJEWVQPXSA-N","NameAliasMer":"BRD-K37545156","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K37551767","pert_iname":"BRD-K37551767","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]2N(Cc2cccc(Cl)c2)C1","inchi_key":"UWGYAIIPASVTSB-QPXUXIHVSA-N","NameAliasMer":"BRD-K37551767","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K37562700","pert_iname":"BRD-K37562700","canonical_smiles":"CC(=O)N1[C@@H](CO)[C@H]2[C@@H]1CN(c1ccccc21)S(=O)(=O)c1ccc(F)cc1","inchi_key":"KXLUOHYQIRXECE-GBESFXJTSA-N","NameAliasMer":"BRD-K37562700","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37563991","pert_iname":"BRD-K37563991","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc4cn(CCCC1=O)nn4","inchi_key":"WYPGSQIBOYUSAK-WATLYSKOSA-N","NameAliasMer":"BRD-K37563991","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K37639981","pert_iname":"BRD-K37639981","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)c1ccc(F)cc1","inchi_key":"OZIBRDAYFOJMNO-XVTZWQNCSA-N","NameAliasMer":"BRD-K37639981","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K37710486","pert_iname":"BRD-K37710486","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](CCn2cc(nn2)-c2cccnc2)O[C@H]1CO","inchi_key":"AGCDJJGGWAFKHW-UZKOGDIHSA-N","NameAliasMer":"BRD-K37710486","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37714126","pert_iname":"BRD-K37714126","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)c1ccccn1","inchi_key":"ICZJHRYDJKYLQD-NXMSCROESA-N","NameAliasMer":"BRD-K37714126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37722208","pert_iname":"BRD-K37722208","canonical_smiles":"CCCC#Cc1ccc2c(O[C@@H](CN(C)CC3CCOCC3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"YPWSXDREONXLFW-CZSZKKDXSA-N","NameAliasMer":"BRD-K37722208","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K37727696","pert_iname":"BRD-K37727696","canonical_smiles":"COC(=O)CSc1nc2ccccc2[nH]1","inchi_key":"LQNXNSNLYCZSOL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"302929","NameAliasMer":"BRD-K37727696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37728465","pert_iname":"BRD-K37728465","canonical_smiles":"CN(C)CC(=O)N[C@@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(cc1)C1=CCCCC1","inchi_key":"AKKDINSUGWCESY-ZLILOBPGSA-N","is_touchstone":0,"pubchem_cid":"60192494","NameAliasMer":"BRD-K37728465","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37743233","pert_iname":"BRD-K37743233","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4cc(ccc4S1(=O)=O)c5ccncc5","inchi_key":"KBDYTXJNXXZTGD-PNRGXICFSA-N","is_touchstone":0,"pubchem_cid":"54627209","NameAliasMer":"BRD-K37743233","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37752193","pert_iname":"BRD-K37752193","canonical_smiles":"NCC[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@H](CO)O1","inchi_key":"DUQQDWAUZUWJHX-GDLCADMTSA-N","NameAliasMer":"BRD-K37752193","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37760698","pert_iname":"BRD-K37760698","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3OC)cc2OC[C@@H](C)N(C[C@H]1C)C(C)=O","inchi_key":"NNPXJSNOAUXSRD-GAKIBJFNSA-N","NameAliasMer":"BRD-K37760698","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37762845","pert_iname":"BRD-K37762845","canonical_smiles":"COc1ccccc1NC(=O)CSc2nc3ccccc3o2","inchi_key":"XVHOLOYSBGXKQB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"742357","NameAliasMer":"BRD-K37762845","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37765157","pert_iname":"BRD-K37765157","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C1=O","inchi_key":"ORTMWWQHMCADOR-ZHBPACGQSA-N","is_touchstone":0,"pubchem_cid":"54617781","chembl_id":"CHEMBL2355693","molregno":1532882,"PubChem_ID":54617781,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K37765157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37766746","pert_iname":"BRD-K37766746","canonical_smiles":"CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1","inchi_key":"HABLAPXLJDLSLY-SEPYTNNBSA-N","NameAliasMer":"BRD-K37766746","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K37779687","pert_iname":"BRD-K37779687","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C","inchi_key":"VPVAZUBGKWFEKV-PNLZDCPESA-N","NameAliasMer":"BRD-K37779687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37788266","pert_iname":"BRD-K37788266","canonical_smiles":"CC(C)NC(=O)Nc1cccc2C(=O)N(C[C@H](C)[C@H](CN(C)Cc3ccc(Cl)c(Cl)c3)Oc12)[C@@H](C)CO","inchi_key":"FCCAVEYMXYQNMW-XFAGBWLFSA-N","NameAliasMer":"BRD-K37788266","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37795187","pert_iname":"BRD-K37795187","canonical_smiles":"CCC(=O)NC[C@@H]1[C@@H]([C@H](CO)N1C(=O)C1CCC1)c1ccccc1","inchi_key":"USKATFAIQYPQIB-RYRKJORJSA-N","NameAliasMer":"BRD-K37795187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37795473","pert_iname":"BRD-K37795473","canonical_smiles":"O=C(N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(C=Cc2ccccc2)cc1)c1ccc2OCOc2c1","inchi_key":"NPFKLJWHOPQHQD-NITDQJKBSA-N","NameAliasMer":"BRD-K37795473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37813153","pert_iname":"BRD-K37813153","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3cc(ccc3S1(=O)=O)c4ccccc4C","inchi_key":"VHCZRFPKNWPULV-XJGOYTCSSA-N","NameAliasMer":"BRD-K37813153","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37815632","pert_iname":"BRD-K37815632","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)C)Oc2ncc(cc2C1=O)c3ccc(C)cc3","inchi_key":"YNLPQPKWJFYZTR-WWMYMODYSA-N","NameAliasMer":"BRD-K37815632","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37820137","pert_iname":"BRD-K37820137","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CN(C3)C(=O)c3cccc(F)c3)C(=O)c3cccc(F)c3)n(C)c2c1","inchi_key":"FZZVJYUQJZUIOK-VWLOTQADSA-N","NameAliasMer":"BRD-K37820137","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37822854","pert_iname":"BRD-K37822854","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCCCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"SADUCKDCBXEUGG-YWWGLXIYSA-N","NameAliasMer":"BRD-K37822854","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37838939","pert_iname":"BRD-K37838939","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(cc3)-c3ccccc3)cc2OC[C@@H](C)NC[C@H]1C","inchi_key":"HAJBOXZNCGYLAF-CJYOKPGZSA-N","NameAliasMer":"BRD-K37838939","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37847786","pert_iname":"BRD-K37847786","canonical_smiles":"CO[C@@H](C(=O)N(C)C[C@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@H]1C)[C@H](C)CO)c4ccccc4","inchi_key":"DVGPQCDULGSEFB-IIJZBOQJSA-N","NameAliasMer":"BRD-K37847786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37848804","pert_iname":"BRD-K37848804","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)C2CCCCC2)CC[C@H]1NC(=O)CN1CCOCC1","inchi_key":"ASLPZONUTGKWLH-ZVDOUQERSA-N","NameAliasMer":"BRD-K37848804","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37849751","pert_iname":"BRD-K37849751","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1","inchi_key":"ADXBMBRYFBFALA-NXYDZRKXSA-N","NameAliasMer":"BRD-K37849751","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37852224","pert_iname":"BRD-K37852224","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc3c(NC(=O)Nc4ccc(cc4)C(F)(F)F)cccc3C1=O","inchi_key":"DGVXOYJWIGFWKL-GGUMNFRJSA-N","is_touchstone":0,"pubchem_cid":"44486811","NameAliasMer":"BRD-K37852224","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37856394","pert_iname":"BRD-K37856394","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"ZELRDESQNQXQCO-DYLHXGEVSA-N","NameAliasMer":"BRD-K37856394","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37869460","pert_iname":"BRD-K37869460","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2Cc1ccc2OCOc2c1","inchi_key":"FORPUHREVNKSEE-QXSURTEESA-N","NameAliasMer":"BRD-K37869460","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37879473","pert_iname":"BRD-K37879473","canonical_smiles":"OC[C@@H]1N[C@H](C#N)[C@H]1c1ccc(cc1)-c1cccc(F)c1","inchi_key":"WYIJFLWERXFFKQ-IXDOHACOSA-N","NameAliasMer":"BRD-K37879473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37879871","pert_iname":"BRD-K37879871","canonical_smiles":"CCN(C[C@H]1N[C@H](CO)[C@@H]1c1ccccc1)C(=O)c1ccncc1","inchi_key":"NGOYQTUHARRYEH-KZNAEPCWSA-N","is_touchstone":0,"pubchem_cid":"54651231","NameAliasMer":"BRD-K37879871","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37883585","pert_iname":"BRD-K37883585","canonical_smiles":"COc1ccc2[nH]cc(CCNCc3ccc(Br)cc3)c2c1","inchi_key":"XHLOUFPZLUULGI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5124753","chembl_id":"CHEMBL57427","molregno":90020,"PubChem_ID":5124753,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K37883585","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37920059","pert_iname":"BRD-K37920059","canonical_smiles":"CO[C@H](CN(C)C(=O)c1ccc2OCOc2c1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1","inchi_key":"QPCRGZWITIZHEP-YGKZAACZSA-N","NameAliasMer":"BRD-K37920059","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37928755","pert_iname":"BRD-K37928755","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccccc3OC)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","inchi_key":"GUQMFDIRRXPIMB-LGVUCKNBSA-N","NameAliasMer":"BRD-K37928755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37929770","pert_iname":"BRD-K37929770","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CCC(C)C)ccc3S(=O)(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"JVNQANUBSNFBGV-BERHBOFZSA-N","NameAliasMer":"BRD-K37929770","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37932103","pert_iname":"BRD-K37932103","canonical_smiles":"Nc1nc(CSc2nnc3c4ccccc4[nH]c3n2)cs1","inchi_key":"BCBZNEZCZHDODB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6401201","NameAliasMer":"BRD-K37932103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37933621","pert_iname":"BRD-K37933621","canonical_smiles":"COc1cccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NS(=O)(=O)c5ccccc5F)cc4C(=O)N3C)O2)c1","inchi_key":"MRUYUJCJGOFQDV-GEWUYGHSSA-N","NameAliasMer":"BRD-K37933621","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37935437","pert_iname":"BRD-K37935437","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)CC1CC1)-c1ccccc1","inchi_key":"MBJPQUOUDOTXDS-JMUQELJHSA-N","NameAliasMer":"BRD-K37935437","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37957394","pert_iname":"BRD-K37957394","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N([C@@H]1C#N)S(C)(=O)=O","inchi_key":"COUPNDMEVDHIHS-ZACQAIPSSA-N","NameAliasMer":"BRD-K37957394","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37957530","pert_iname":"BRD-K37957530","canonical_smiles":"COc1ccccc1NC(=O)N1[C@@H](CO)[C@H]([C@H]1C#N)c1ccccc1","inchi_key":"MOIIHOSYSQGYMW-RYRKJORJSA-N","NameAliasMer":"BRD-K37957530","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37958236","pert_iname":"BRD-K37958236","canonical_smiles":"CC(=O)N1CC[C@@H]2[C@H]1c1cc(ccc1N[C@H]2CO)-c1ccc(F)cc1","inchi_key":"FUZLZJOZWQSGAD-VDGAXYAQSA-N","NameAliasMer":"BRD-K37958236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37959950","pert_iname":"BRD-K37959950","canonical_smiles":"C/C=C/c1cnc2O[C@H](CN(C)C(=O)C3CCOCC3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"WESXQGCLCDUYEJ-SIWTXCHWSA-N","NameAliasMer":"BRD-K37959950","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37960810","pert_iname":"BRD-K37960810","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VEXUQYCDGUTBQK-AFKLWXAFSA-N","NameAliasMer":"BRD-K37960810","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37977610","pert_iname":"BRD-K37977610","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"ZCWFLIQXFDCFQH-IXTDCBFRSA-N","NameAliasMer":"BRD-K37977610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37984227","pert_iname":"BRD-K37984227","canonical_smiles":"[O-][N+](=O)c1ccc(C=NNC(=O)CN2CCOCC2)o1","inchi_key":"VMDOZZHWILGPKU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"14165","chembl_id":"CHEMBL1905996","molregno":1246567,"PubChem_ID":14165,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K37984227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37991590","pert_iname":"BRD-K37991590","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)NC1CCCCC1","inchi_key":"ISKXUTOQGXNNDS-JGZUXRTRSA-N","NameAliasMer":"BRD-K37991590","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37991633","pert_iname":"BRD-K37991633","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCC4CC4)O[C@@H]3CO)c2c1","inchi_key":"YSCGDHRCRJHNHR-VWMOJTHMSA-N","NameAliasMer":"BRD-K37991633","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37993296","pert_iname":"BRD-K37993296","canonical_smiles":"CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"OIIKGOKDOCINHJ-WWMYMODYSA-N","NameAliasMer":"BRD-K37993296","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38011931","pert_iname":"BRD-K38011931","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1ccccc1","inchi_key":"YLLZUOSUTCBCJJ-DPDLHNOKSA-N","NameAliasMer":"BRD-K38011931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38012662","pert_iname":"BRD-K38012662","canonical_smiles":"CCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1","inchi_key":"MRHAVVLJBCSEMH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"877874","chembl_id":"CHEMBL1332325","molregno":756209,"PubChem_ID":877874,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K38012662","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38024133","pert_iname":"BRD-K38024133","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"KOLIFEMIJDNSLG-OSWQYVSFSA-N","is_touchstone":0,"pubchem_cid":"44489353","NameAliasMer":"BRD-K38024133","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38024502","pert_iname":"BRD-K38024502","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CN(C3)C(C)=O)C(=O)c3ccncc3)n(C)c2c1","inchi_key":"LRICTGYJZSQIRK-FQEVSTJZSA-N","is_touchstone":0,"pubchem_cid":"60184946","NameAliasMer":"BRD-K38024502","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38037265","pert_iname":"BRD-K38037265","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)C2(O)CCCC2)O[C@@H]1CO","inchi_key":"OLUPXTRBOWIZHH-XKGZKEIXSA-N","NameAliasMer":"BRD-K38037265","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K38051696","pert_iname":"BRD-K38051696","canonical_smiles":"C[C@H](O)C#Cc1cnc2O[C@H](CN(C)CC3CCOCC3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"AEYCXANGZGGWKX-QPXQOZNCSA-N","NameAliasMer":"BRD-K38051696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38052671","pert_iname":"BRD-K38052671","canonical_smiles":"COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1","inchi_key":"QVBIDJFZXMTPPC-PAXLWEDBSA-N","NameAliasMer":"BRD-K38052671","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38061943","pert_iname":"BRD-K38061943","canonical_smiles":"Cc1cc(NS(=O)(=O)c2ccc3NC(=O)CCc3c2)ccc1Cl","inchi_key":"GTFOCOKDGPLBEK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138093","NameAliasMer":"BRD-K38061943","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38087837","pert_iname":"BRD-K38087837","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc4ccc(NS(=O)(=O)C)cc4C1=O","inchi_key":"MYLZFEJTJGFFCG-UYXZNNOOSA-N","NameAliasMer":"BRD-K38087837","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38092925","pert_iname":"BRD-K38092925","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@@H]1C","inchi_key":"XLOJZIOISXYGBL-ISJBWFOZSA-N","NameAliasMer":"BRD-K38092925","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38103660","pert_iname":"BRD-K38103660","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"HTMJKWITGYZJOG-AZXNSQLWSA-N","NameAliasMer":"BRD-K38103660","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38121247","pert_iname":"BRD-K38121247","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccn2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"FEEKZGTVSGSFLP-GCMLAXDWSA-N","NameAliasMer":"BRD-K38121247","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38122103","pert_iname":"BRD-K38122103","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccc2F)C[C@@H]3[C@H]1Oc4ccc(NC(=O)NC5CCCC5)cc34","inchi_key":"MSBIHNOYSLVJHR-YKNOVDGGSA-N","NameAliasMer":"BRD-K38122103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38123135","pert_iname":"BRD-K38123135","canonical_smiles":"CCNC(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)N[C@@H](C)c4ccccc4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"YBRLGVDHYMUGPQ-RAHFMFPQSA-N","NameAliasMer":"BRD-K38123135","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38126560","pert_iname":"BRD-K38126560","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@H]2N(C1)C(=O)c1ccc(F)cc1","inchi_key":"HWBWJNULPIZKLY-MHTWAQMVSA-N","NameAliasMer":"BRD-K38126560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38144109","pert_iname":"BRD-K38144109","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"LCGKYSOTAAWDQI-XJVVAVADSA-N","is_touchstone":0,"pubchem_cid":"44490371","NameAliasMer":"BRD-K38144109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38149517","pert_iname":"BRD-K38149517","canonical_smiles":"CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"QTKSJTZHLLMPJE-HOIFWPIMSA-N","NameAliasMer":"BRD-K38149517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38172414","pert_iname":"BRD-K38172414","canonical_smiles":"CCC(=O)NC[C@H]1[C@H]([C@@H](CO)N1Cc1ccccn1)c1ccc(C=CC)cc1","inchi_key":"JQIVQIXEWIJDCO-VXEHQLPOSA-N","NameAliasMer":"BRD-K38172414","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38176517","pert_iname":"BRD-K38176517","canonical_smiles":"COc1ccccc1C(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)Cc2cccnc2)c2ccccc12","inchi_key":"XLJJZSBNOHLXNG-WRALFONMSA-N","NameAliasMer":"BRD-K38176517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38177488","pert_iname":"BRD-K38177488","canonical_smiles":"CO[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"CZAUCXDPQANXEN-NPPFBWRTSA-N","NameAliasMer":"BRD-K38177488","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38181288","pert_iname":"BRD-K38181288","canonical_smiles":"N#Cc1cccc(c1)-c1ccc(cc1)[C@H]1[C@H]2CN(Cc3cocn3)C[C@@H]1N2","inchi_key":"VUSRCQTTXZVLHF-ZBYYUNFXSA-N","is_touchstone":0,"pubchem_cid":"60185558","NameAliasMer":"BRD-K38181288","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38186418","pert_iname":"BRD-K38186418","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)[C@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-FVQLTZBISA-N","NameAliasMer":"BRD-K38186418","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38187891","pert_iname":"BRD-K38187891","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@@H]1N2Cc1ccccc1F","inchi_key":"XEFNAFZLQRVNGC-SILAPKCHSA-N","NameAliasMer":"BRD-K38187891","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38188442","pert_iname":"BRD-K38188442","canonical_smiles":"OC[C@@H]1O[C@@H](C=C[C@H]1NC(=O)Cc1cccnc1)CC(=O)Nc1ccccc1","inchi_key":"XLYDKAUYLYXOHP-OTWHNJEPSA-N","NameAliasMer":"BRD-K38188442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38197770","pert_iname":"BRD-K38197770","canonical_smiles":"CN1[C@@H](CO)[C@@H]2CCN([C@@H]2c2cc(Br)ccc12)S(=O)(=O)c1cccc(F)c1","inchi_key":"AEUWGDSTZGKNSC-SNRMKQJTSA-N","NameAliasMer":"BRD-K38197770","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38205437","pert_iname":"BRD-K38205437","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc3c(NS(=O)(=O)c4c(C)noc4C)cccc3C1=O","inchi_key":"YCBAHVPGHXUZCR-UAVUOLJFSA-N","is_touchstone":0,"pubchem_cid":"44494334","NameAliasMer":"BRD-K38205437","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38210246","pert_iname":"BRD-K38210246","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]2N(C1)S(=O)(=O)c1ccc(F)cc1","inchi_key":"CDWYTZLAFHIRLQ-SKWRMQMOSA-N","NameAliasMer":"BRD-K38210246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38227596","pert_iname":"BRD-K38227596","canonical_smiles":"CCS(=O)(=O)N1CC2(C1)[C@H]([C@H](CO)N2Cc1ccc(F)cc1)c1ccccc1","inchi_key":"ZAJITYGKPNYIKO-PMACEKPBSA-N","NameAliasMer":"BRD-K38227596","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38232832","pert_iname":"BRD-K38232832","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCN(CC3)c3ccccc3)CC[C@H]12","inchi_key":"JIBJCGLYXNSLDN-STAKNXPZSA-N","NameAliasMer":"BRD-K38232832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38244121","pert_iname":"BRD-K38244121","canonical_smiles":"CC(C)C[C@@H]1COCc2cn(CC[C@@H](Cc3ccccc3)C(=O)N1)nn2","inchi_key":"PJFGCUVPYCUKFQ-ZWKOTPCHSA-N","NameAliasMer":"BRD-K38244121","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38263412","pert_iname":"BRD-K38263412","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc3ncc(cc3C1=O)c4ccccc4F","inchi_key":"YCBIAWRDDHRJGU-MFEFFIJZSA-N","NameAliasMer":"BRD-K38263412","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38265819","pert_iname":"BRD-K38265819","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N","inchi_key":"ARXXSDYOSSAWCH-WMQCIHAUSA-N","NameAliasMer":"BRD-K38265819","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38274933","pert_iname":"BRD-K38274933","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@@H](CO)N(C(=O)c2cnccn2)C11CN(C1)C(C)=O","inchi_key":"RHDDCWUFKHLUPH-FMEUAVTJSA-N","NameAliasMer":"BRD-K38274933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38289428","pert_iname":"BRD-K38289428","canonical_smiles":"CN(C)C(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@@H](CO)O1","inchi_key":"IUZUJTQXZTXMFN-RWCSOYMTSA-N","NameAliasMer":"BRD-K38289428","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38290133","pert_iname":"BRD-K38290133","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]2N(Cc2ccccc2F)C1","inchi_key":"LTCDBOWOUBSGLM-UKAVVXHISA-N","NameAliasMer":"BRD-K38290133","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38294141","pert_iname":"BRD-K38294141","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CN(C3)C(=O)Nc3ccccc3F)n(C)c2c1","inchi_key":"GQZCUBFEWXUTQS-GOSISDBHSA-N","NameAliasMer":"BRD-K38294141","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38294617","pert_iname":"BRD-K38294617","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)Cc2c1","inchi_key":"VNWGQZGENSFMNJ-GQIGUUNPSA-N","is_touchstone":0,"pubchem_cid":"44496321","NameAliasMer":"BRD-K38294617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38304019","pert_iname":"BRD-K38304019","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"RYHWAKGNXXOPFN-MNVSYLFESA-N","NameAliasMer":"BRD-K38304019","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38304289","pert_iname":"BRD-K38304289","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc(c2)C(F)(F)F)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"HSJIFMVKIOATEF-BALWLHIASA-N","NameAliasMer":"BRD-K38304289","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38311495","pert_iname":"BRD-K38311495","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(OC)c3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"NFEVTECKVPPYCJ-DVHCVUMVSA-N","NameAliasMer":"BRD-K38311495","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38313084","pert_iname":"BRD-K38313084","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc5OCOc5c4)cc3C1=O","inchi_key":"HYEFXMLKRFQNEN-OMFJNPMTSA-N","NameAliasMer":"BRD-K38313084","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38320477","pert_iname":"BRD-K38320477","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H](C)NC[C@H]1C","inchi_key":"RYHWAKGNXXOPFN-JZKQVHKSSA-N","NameAliasMer":"BRD-K38320477","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38369496","pert_iname":"BRD-K38369496","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2S(=O)(=O)c1c(C)noc1C","inchi_key":"RZSIRGHHQLUCLA-AJNDZUEZSA-N","is_touchstone":0,"pubchem_cid":"60184984","NameAliasMer":"BRD-K38369496","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38370145","pert_iname":"BRD-K38370145","canonical_smiles":"CCCN1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]12)C(=O)N[C@@H](C)c1ccccc1","inchi_key":"FDXOBPCLNSDZHU-PWXPXDTKSA-N","NameAliasMer":"BRD-K38370145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38373457","pert_iname":"BRD-K38373457","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"HPPNONYMLIWSNI-GGLGADRISA-N","NameAliasMer":"BRD-K38373457","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38373714","pert_iname":"BRD-K38373714","canonical_smiles":"CCCC(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)Nc2ccc(F)cc2)c2ccccc12","inchi_key":"CSSMSPNQBLKMRG-SBHAEUEKSA-N","NameAliasMer":"BRD-K38373714","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38381720","pert_iname":"BRD-K38381720","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(CC(=O)N12)S(=O)(=O)Cc1ccccc1)c1ccc(cc1)C#Cc1ccccc1","inchi_key":"FRCJHAJPTLPMOO-REUBFRLUSA-N","NameAliasMer":"BRD-K38381720","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38385119","pert_iname":"BRD-K38385119","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(C(=O)C3CCOCC3)c3ccccc23)N1C(=O)Nc1ccccc1F","inchi_key":"IJAJLJHCJABWGJ-VSKRKVRLSA-N","NameAliasMer":"BRD-K38385119","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38385428","pert_iname":"BRD-K38385428","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@@H]1[C@@H](CO)N[C@@H]1C#N","inchi_key":"BGJLKNVJWQWPQD-NUJGCVRESA-N","NameAliasMer":"BRD-K38385428","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38400632","pert_iname":"BRD-K38400632","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)Nc3cc(F)ccc3F)c3ccccc23)N1Cc1cccnc1","inchi_key":"FGRNHJGXTXXJTE-YTFSRNRJSA-N","NameAliasMer":"BRD-K38400632","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38405570","pert_iname":"BRD-K38405570","canonical_smiles":"CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1","inchi_key":"MWTQFHHONBVRQP-VVLHAWIVSA-N","NameAliasMer":"BRD-K38405570","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38431902","pert_iname":"BRD-K38431902","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(F)cc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"HTGRXZBGTMWDTQ-GGJMMHKRSA-N","NameAliasMer":"BRD-K38431902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38444262","pert_iname":"BRD-K38444262","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CNc3ccccc23)N1Cc1ccccc1Cl","inchi_key":"KPOCFUKXMSWGQF-OKZBNKHCSA-N","NameAliasMer":"BRD-K38444262","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38451408","pert_iname":"BRD-K38451408","canonical_smiles":"COc1ccc2c(c1)n(C)c1[C@H](CO)N(C[C@]3(CCN(C)CC3)c21)C(=O)c1ccc(F)cc1","inchi_key":"PDOHSESDNKZOHO-QFIPXVFZSA-N","NameAliasMer":"BRD-K38451408","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38454082","pert_iname":"BRD-K38454082","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"SJWFFWCCDVHJSO-FXIKWKPTSA-N","is_touchstone":0,"pubchem_cid":"44619827","NameAliasMer":"BRD-K38454082","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38455110","pert_iname":"BRD-K38455110","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2cccc3C(=O)N(C[C@@H](C)[C@H](CN(C)Cc4ccc(cc4)C(F)(F)F)Oc23)[C@H](C)CO","inchi_key":"UAUOFZFFKSPQKO-CJYOKPGZSA-N","is_touchstone":0,"pubchem_cid":"44486809","NameAliasMer":"BRD-K38455110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38459107","pert_iname":"BRD-K38459107","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO","inchi_key":"SFUGSXPFEQWGAS-CNFUJFEGSA-N","NameAliasMer":"BRD-K38459107","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38465286","pert_iname":"BRD-K38465286","canonical_smiles":"CCNC[C@H]1[C@H]([C@@H](CO)N1C(=O)C1CCCC1)c1ccc(cc1)C=CC","inchi_key":"WUTWOTUGUGYJMW-FNOOTYBYSA-N","is_touchstone":0,"pubchem_cid":"60182633","NameAliasMer":"BRD-K38465286","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38467418","pert_iname":"BRD-K38467418","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)NC[C@H]1C","inchi_key":"JSRBXIHVEPNVJQ-JZKQVHKSSA-N","NameAliasMer":"BRD-K38467418","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38468651","pert_iname":"BRD-K38468651","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc4c(NC(=O)Nc5cccc6ccccc56)cccc4C1=O","inchi_key":"LDFNDVLWJVMLLU-YBBGPBPVSA-N","NameAliasMer":"BRD-K38468651","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K38625260","pert_iname":"BRD-K38625260","canonical_smiles":"CC(C)N1CCc2c(C1)sc(NC(=O)C(F)F)c2-c1nc2ccccc2s1","inchi_key":"VPTSFXDCXJGRBR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338855","NameAliasMer":"BRD-K38625260","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K38632726","pert_iname":"BRD-K38632726","canonical_smiles":"OC[C@H]1[C@@H]([C@@H](C#N)N1C(=O)NC1CCCC1)c1ccc(cc1)C1=CCCCC1","inchi_key":"PCZGVGBSCJCBHS-BHIFYINESA-N","is_touchstone":0,"pubchem_cid":"60183420","chembl_id":"CHEMBL3561558","molregno":1943309,"PubChem_ID":60183420,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K38632726","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38634661","pert_iname":"BRD-K38634661","canonical_smiles":"Oc1ccc(CNc2cccc(F)c2)c2cccnc12","inchi_key":"YPZYDQZJABDHQW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338813","NameAliasMer":"BRD-K38634661","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K38672372","pert_iname":"BRD-K38672372","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(O)=O)CC[C@H]2N(C1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1","inchi_key":"WUYMKGAOXGWOLL-OJWCNPDFSA-N","NameAliasMer":"BRD-K38672372","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38678832","pert_iname":"BRD-K38678832","canonical_smiles":"CO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"RULZJLKRRRCHIA-FUHIMQAGSA-N","NameAliasMer":"BRD-K38678832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38681012","pert_iname":"BRD-K38681012","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccccc2F)C[C@H]1C","inchi_key":"BEBQDKOSRNKXPA-QJMRKGMQSA-N","NameAliasMer":"BRD-K38681012","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39030761","pert_iname":"BRD-K39030761","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCOCC2)Oc3ncc(C#Cc4ccncc4)cc3C1=O","inchi_key":"IZHXFWGDPYEIJI-LZCXECNNSA-N","is_touchstone":0,"pubchem_cid":"54627464","NameAliasMer":"BRD-K39030761","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39049859","pert_iname":"BRD-K39049859","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(CC4CC4)C[C@]33CCN(CC3)C(=O)c3cccc(F)c3)n(C)c2c1","inchi_key":"TZHJGUQDTJYVOJ-VWLOTQADSA-N","NameAliasMer":"BRD-K39049859","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39245862","pert_iname":"BRD-K39245862","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)OCc4cn(CCCC1=O)nn4","inchi_key":"XVJRXGRWNAMAGP-UMEGOILYSA-N","NameAliasMer":"BRD-K39245862","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39321814","pert_iname":"BRD-K39321814","canonical_smiles":"CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c3c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c4ccccc34","inchi_key":"QLIZXZIZGKFZES-BCQCSXDESA-N","NameAliasMer":"BRD-K39321814","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39420925","pert_iname":"BRD-K39420925","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"IERISQUFPFVSDP-SWYRRKHMSA-N","is_touchstone":0,"pubchem_cid":"54620413","NameAliasMer":"BRD-K39420925","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39422601","pert_iname":"BRD-K39422601","canonical_smiles":"CCC(=O)N1C[C@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)-c1ccc(cc1)C#N","inchi_key":"DEKGAOOYVBFWKT-MZKRTTBSSA-N","NameAliasMer":"BRD-K39422601","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39430900","pert_iname":"BRD-K39430900","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@H]1CO","inchi_key":"BDFFQCHCBQOAPA-AOIWGVFYSA-N","NameAliasMer":"BRD-K39430900","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39431644","pert_iname":"BRD-K39431644","canonical_smiles":"CS(=O)(=O)N1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]12)C(=O)NCCc1ccncc1","inchi_key":"BCVWPOWNMNUOMW-YXPKMTABSA-N","NameAliasMer":"BRD-K39431644","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39435863","pert_iname":"BRD-K39435863","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)c1ccc(F)cc1","inchi_key":"OZIBRDAYFOJMNO-KCYKTTMJSA-N","NameAliasMer":"BRD-K39435863","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39446093","pert_iname":"BRD-K39446093","canonical_smiles":"Cc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H]1c1cc(ccc1N[C@H]2CO)C#Cc1ccccc1","inchi_key":"KDGAGFWVUZIURT-BUALBWRZSA-N","NameAliasMer":"BRD-K39446093","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39447340","pert_iname":"BRD-K39447340","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCN(CC3)c3ccccc3)CC[C@H]12","inchi_key":"JIBJCGLYXNSLDN-UICHKGEESA-N","NameAliasMer":"BRD-K39447340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39464795","pert_iname":"BRD-K39464795","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCc3cn(CCCC1=O)nn3","inchi_key":"ATJIIPBEGAKQFE-YVHKJVDXSA-N","NameAliasMer":"BRD-K39464795","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39475284","pert_iname":"BRD-K39475284","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C","inchi_key":"PCJFVZCPKBPEAR-PONJGIIJSA-N","NameAliasMer":"BRD-K39475284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39481055","pert_iname":"BRD-K39481055","canonical_smiles":"Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccc(cc3)C(F)(F)F)O2)c1","inchi_key":"TWGHTEGHSVIJBR-YSFYHYPLSA-N","NameAliasMer":"BRD-K39481055","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39504007","pert_iname":"BRD-K39504007","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NC2CCCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"MOMUNQNAFOIKEQ-GBPFJNKXSA-N","is_touchstone":0,"pubchem_cid":"54645951","NameAliasMer":"BRD-K39504007","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39507473","pert_iname":"BRD-K39507473","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1ccc(cc1)C#N)C(=O)N1CCOCC1","inchi_key":"IMNSYTYGXZBRLR-PDBZVODSSA-N","NameAliasMer":"BRD-K39507473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39507536","pert_iname":"BRD-K39507536","canonical_smiles":"COCC(=O)N1C[C@@]2(C1)CN(Cc1ccccc1F)[C@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"OKKQCCWAMRRPBA-OAQYLSRUSA-N","NameAliasMer":"BRD-K39507536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39507792","pert_iname":"BRD-K39507792","canonical_smiles":"Fc1cccc(F)c1S(=O)(=O)N2CCC(CC2)NS(=O)(=O)c3ccc4OCCOc4c3","inchi_key":"ZBWKUXSCHRYUKC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25243774","chembl_id":"CHEMBL1093049","molregno":620226,"PubChem_ID":25243774,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K39507792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39522184","pert_iname":"BRD-K39522184","canonical_smiles":"Cc1cc(ccc1[N+](=O)[O-])C(=O)Nc2nc[nH]n2","inchi_key":"WHQDNDFEPCHKOL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3301126","chembl_id":"CHEMBL1570963","molregno":994847,"PubChem_ID":3301126,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K39522184","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39529907","pert_iname":"BRD-K39529907","canonical_smiles":"Fc1ccc(cc1)C(=O)N1C[C@@H]2N[C@H](C1)[C@H]2c1ccc(cc1)-c1cccnc1","inchi_key":"NBIJEXVMYQNMKR-KOUNCHBCSA-N","is_touchstone":0,"pubchem_cid":"60185169","NameAliasMer":"BRD-K39529907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39530782","pert_iname":"BRD-K39530782","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccc(F)c2)CC[C@H]1NC(=O)CN1CCOCC1","inchi_key":"ZEQYNXCYKJRRAG-OTWHNJEPSA-N","NameAliasMer":"BRD-K39530782","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39548949","pert_iname":"BRD-K39548949","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CNCC(=O)N12)c1ccc(cc1)C#CC1CCCCC1","inchi_key":"XPSHGEXNPFHUTP-QKNQBKEWSA-N","NameAliasMer":"BRD-K39548949","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39550135","pert_iname":"BRD-K39550135","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N([C@H]1C(O)=O)C(=O)C1CCCCC1","inchi_key":"QRMANUUKSUBTTM-IZBJGVDFSA-N","NameAliasMer":"BRD-K39550135","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39561037","pert_iname":"BRD-K39561037","canonical_smiles":"OC[C@@H]1N(Cc2ccccn2)[C@H](CN(C)S(C)(=O)=O)[C@H]1c1ccccc1","inchi_key":"RQHYYUNNBVLCKA-CEXWTWQISA-N","NameAliasMer":"BRD-K39561037","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39561907","pert_iname":"BRD-K39561907","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc3ncc(cc3C1=O)C4=CCCCC4","inchi_key":"YQGAKIQJRGADCP-MHPIHPPYSA-N","is_touchstone":0,"pubchem_cid":"54625458","NameAliasMer":"BRD-K39561907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39562569","pert_iname":"BRD-K39562569","canonical_smiles":"COc1ccccc1c2ccc3c(O[C@H](CN(C)C(=O)c4cccnc4)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c2","inchi_key":"ZKVMCHGVVVSISB-OUDXUNEISA-N","NameAliasMer":"BRD-K39562569","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39581664","pert_iname":"BRD-K39581664","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@H]2N1Cc1nccs1","inchi_key":"VROAXWWRWFQWDA-RPHTVSPISA-N","NameAliasMer":"BRD-K39581664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39587434","pert_iname":"BRD-K39587434","canonical_smiles":"CC(C)NC(=O)Nc1cccc2C(=O)N(C[C@@H](C)[C@@H](CN(C)Cc3ccc(Cl)c(Cl)c3)Oc12)[C@@H](C)CO","inchi_key":"FCCAVEYMXYQNMW-NXMSCROESA-N","NameAliasMer":"BRD-K39587434","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39597586","pert_iname":"BRD-K39597586","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCc4ccccc4-c5ccccc5C1=O","inchi_key":"VTMUWCMJICVSQX-ZQLNOWDWSA-N","is_touchstone":0,"pubchem_cid":"54637856","NameAliasMer":"BRD-K39597586","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39599822","pert_iname":"BRD-K39599822","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"LMYACBAJSFEPOG-BXWHCVCYSA-N","NameAliasMer":"BRD-K39599822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39613698","pert_iname":"BRD-K39613698","canonical_smiles":"COc1ccccc1C(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)Nc4cccc(c4)C(C)C)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"CZPFECWBXJGFTP-PZZFJYTRSA-N","NameAliasMer":"BRD-K39613698","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39622686","pert_iname":"BRD-K39622686","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1","inchi_key":"VIAXYKVUXVILCJ-XFQXTVEOSA-N","NameAliasMer":"BRD-K39622686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39624960","pert_iname":"BRD-K39624960","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)C4CC4)cc3CC1=O","inchi_key":"HSZCUBFTTZDVGX-FIAZIHOUSA-N","NameAliasMer":"BRD-K39624960","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39629581","pert_iname":"BRD-K39629581","canonical_smiles":"CO[C@@H](C(=O)N(C)C[C@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@@H]1C)[C@H](C)CO)c4ccccc4","inchi_key":"DVGPQCDULGSEFB-SBHPWIPZSA-N","NameAliasMer":"BRD-K39629581","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39635618","pert_iname":"BRD-K39635618","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@H]1NC(=O)C1CCOCC1","inchi_key":"BBKVVMQWFBDXMC-QRVBRYPASA-N","NameAliasMer":"BRD-K39635618","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39635970","pert_iname":"BRD-K39635970","canonical_smiles":"CO[C@H](C(=O)N(C)C[C@@H]1OCc2ccccc2-c3c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c4ccccc34)c5ccccc5","inchi_key":"ZXKFKEACMTVYCV-MYWPCGIOSA-N","NameAliasMer":"BRD-K39635970","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39647256","pert_iname":"BRD-K39647256","canonical_smiles":"CN1[C@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)C#Cc1cccnc1)S(=O)(=O)c1ccccc1F","inchi_key":"MGGTXCHPOZATJI-KHMOSXFSSA-N","is_touchstone":0,"pubchem_cid":"54665081","NameAliasMer":"BRD-K39647256","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39654705","pert_iname":"BRD-K39654705","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCc2cn(CCCC(=O)N(C[C@H]1C)[C@H](C)CO)nn2","inchi_key":"UNRRBHFUILMFRI-JFIYKMOQSA-N","NameAliasMer":"BRD-K39654705","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39658422","pert_iname":"BRD-K39658422","canonical_smiles":"Fc1ccccc1NC(=O)N1[C@H]2CNC[C@@H]1[C@@H]2c1ccc(cc1)-c1ccncc1","inchi_key":"SFCAFLMUXSSOER-ZBYYUNFXSA-N","is_touchstone":0,"pubchem_cid":"60185107","NameAliasMer":"BRD-K39658422","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39659850","pert_iname":"BRD-K39659850","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)NC[C@@H](C)[C@H](CN(C)C2=O)OC)c1","inchi_key":"AZDABJQXNZGANX-CLCXKQKWSA-N","NameAliasMer":"BRD-K39659850","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39662808","pert_iname":"BRD-K39662808","canonical_smiles":"CCCNC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)CCC)ccc2OC[C@@H]1C)OC","inchi_key":"RUFIKNIWNRYTLQ-NPPFBWRTSA-N","NameAliasMer":"BRD-K39662808","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39669696","pert_iname":"BRD-K39669696","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"YIAMBQQGWRAZTQ-MKMJGFKVSA-N","NameAliasMer":"BRD-K39669696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39674306","pert_iname":"BRD-K39674306","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)NC5CCCCC5)O[C@H]4CO)c3c2)cc1","inchi_key":"ATPIYVGDEBDNGC-RESCMLIYSA-N","NameAliasMer":"BRD-K39674306","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39685923","pert_iname":"BRD-K39685923","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc3ncc(cc3C1=O)c4cc5ccccc5o4","inchi_key":"KMTGVSKWCLJEFS-VKIDHGPPSA-N","NameAliasMer":"BRD-K39685923","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39685946","pert_iname":"BRD-K39685946","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]([C@H]1C(=O)NCC1CC1)N2CCC(F)(F)F","inchi_key":"AMCQVYASXAVENJ-PBASOCQRSA-N","NameAliasMer":"BRD-K39685946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39687892","pert_iname":"BRD-K39687892","canonical_smiles":"Fc1cccc(Nc2nc(nc3ccccc23)c4ccncc4)c1","inchi_key":"WEUMWAVTQBJRNN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"710962","chembl_id":"CHEMBL1568626","molregno":992510,"PubChem_ID":710962,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K39687892","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39696539","pert_iname":"BRD-K39696539","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)[C@@H]2CCCN2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"PIMBJQHAALXIRA-KXLSXUBNSA-N","NameAliasMer":"BRD-K39696539","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39701065","pert_iname":"BRD-K39701065","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(C)=O","inchi_key":"BBRWISDMGXAAHU-CEYNDMKZSA-N","NameAliasMer":"BRD-K39701065","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39703302","pert_iname":"BRD-K39703302","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2OC[C@H](C)N(Cc2ccccc2F)C[C@H]1C","inchi_key":"WUHLCXCEWBJVDE-VDZJOXJSSA-N","NameAliasMer":"BRD-K39703302","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39767907","pert_iname":"BRD-K39767907","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(O)c2)OCc3cnnn3CCCC1=O","inchi_key":"GQDZDOSXBZGUQJ-KGVIQGDOSA-N","NameAliasMer":"BRD-K39767907","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39801870","pert_iname":"BRD-K39801870","canonical_smiles":"COCC(=O)N1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]12)C(=O)Nc1ccccc1","inchi_key":"ZBGRYIWHFJMRFQ-MYSJAJEPSA-N","NameAliasMer":"BRD-K39801870","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39805076","pert_iname":"BRD-K39805076","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H]1C)OC","inchi_key":"OTFQVXLKCTXKNS-KHCICDEESA-N","NameAliasMer":"BRD-K39805076","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39812290","pert_iname":"BRD-K39812290","canonical_smiles":"Cc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2C(=O)Nc1ccccc1Cl","inchi_key":"LORDUTPUSGMAQA-UBRQYEGLSA-N","NameAliasMer":"BRD-K39812290","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39812368","pert_iname":"BRD-K39812368","canonical_smiles":"CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1Cc1ccccn1","inchi_key":"QLERNNCBDUJEFV-ZQRMPTRQSA-N","NameAliasMer":"BRD-K39812368","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39827602","pert_iname":"BRD-K39827602","canonical_smiles":"CN1CCCCN2[C@@H](CO)[C@@H]([C@H]2C1)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"DFXXWLCMZUFDSQ-BHIFYINESA-N","NameAliasMer":"BRD-K39827602","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39829853","pert_iname":"BRD-K39829853","canonical_smiles":"Oc1ccc(CNc2ccccc2Br)c2cccnc12","inchi_key":"XXBBKQPFNKQHAQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338811","NameAliasMer":"BRD-K39829853","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39866321","pert_iname":"BRD-K39866321","canonical_smiles":"FC(F)Oc1ccc(cc1OCC2CC2)C3=Nn4c(nnc4SC3)c5ccccc5F","inchi_key":"IQKDOQFEISKLEY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142097","chembl_id":"CHEMBL564568","molregno":565351,"PubChem_ID":44142097,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K39866321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39878860","pert_iname":"BRD-K39878860","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C[C@H]1C)S(=O)(=O)c1cn(C)cn1","inchi_key":"QWCMRWQEQWRTJY-XFQAVAEZSA-N","NameAliasMer":"BRD-K39878860","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39892211","pert_iname":"BRD-K39892211","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1Cc1ccncc1","inchi_key":"SOHXSUHWQBDTJV-LBVMUVSTSA-N","NameAliasMer":"BRD-K39892211","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39894071","pert_iname":"BRD-K39894071","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@H]1[C@H](CO)N([C@H]1C#N)S(C)(=O)=O","inchi_key":"COUPNDMEVDHIHS-YESZJQIVSA-N","NameAliasMer":"BRD-K39894071","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39896319","pert_iname":"BRD-K39896319","canonical_smiles":"OC[C@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)c2cccnc2)N1Cc1ccc(Cl)cc1","inchi_key":"HSSRQQLXJHDWBD-XZOQPEGZSA-N","NameAliasMer":"BRD-K39896319","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39902590","pert_iname":"BRD-K39902590","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@@H](CC(=O)O)O[C@H]4CO)c3c2)cc1","inchi_key":"WGYNXZDTDZWEBG-MRCYXTNMSA-N","NameAliasMer":"BRD-K39902590","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39908587","pert_iname":"BRD-K39908587","canonical_smiles":"CC(C)NC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)Cc1cccnc1","inchi_key":"SIKHWUIDTFHNIZ-TZIWHRDSSA-N","NameAliasMer":"BRD-K39908587","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39911043","pert_iname":"BRD-K39911043","canonical_smiles":"COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)c3cnccn3)[C@@H](CO)O2)nn1","inchi_key":"WCJFLIIYNCSVNP-HZUJVAHNSA-N","NameAliasMer":"BRD-K39911043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39911750","pert_iname":"BRD-K39911750","canonical_smiles":"OC[C@H]1[C@@H]2[C@@H](CN(c3ccccc23)S(=O)(=O)c2ccc(F)cc2)N1Cc1ccccc1Cl","inchi_key":"IJAJYIACEINGRL-SGNDLWITSA-N","NameAliasMer":"BRD-K39911750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39921295","pert_iname":"BRD-K39921295","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4ccc(NC(=O)CCCCCC(=O)Nc5ccccc5N)cc4CC1=O","inchi_key":"FIGGLCUVZRSRTI-UTLSLIQUSA-N","is_touchstone":0,"pubchem_cid":"44507250","NameAliasMer":"BRD-K39921295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39921641","pert_iname":"BRD-K39921641","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)NCc5ccc(Cl)cc5)O[C@@H]4CO)c3c2","inchi_key":"XHFXJTPXFPIUNX-HVZNUZIDSA-N","NameAliasMer":"BRD-K39921641","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39929061","pert_iname":"BRD-K39929061","canonical_smiles":"COC(=O)C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1","inchi_key":"OBZPPVVKYJWSJI-CYZMBNFOSA-N","NameAliasMer":"BRD-K39929061","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39947788","pert_iname":"BRD-K39947788","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"URHDKSWFUVDTPZ-IOKPGSKQSA-N","is_touchstone":0,"pubchem_cid":"44493294","NameAliasMer":"BRD-K39947788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39963927","pert_iname":"BRD-K39963927","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc4cnnn4CCCC1=O","inchi_key":"PZGTZQIYRXDXGV-FHAGJXEFSA-N","NameAliasMer":"BRD-K39963927","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39988373","pert_iname":"BRD-K39988373","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@H]2N(C1)C(=O)Nc1ccc(Cl)c(Cl)c1","inchi_key":"KPSAIAGNOOFEEI-FEHORTKBSA-N","NameAliasMer":"BRD-K39988373","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40013467","pert_iname":"BRD-K40013467","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CN(Cc4ccc(Cl)cc4)C3)C(C)=O)n(C)c2c1","inchi_key":"KRDDKDDFMRKMHZ-JOCHJYFZSA-N","NameAliasMer":"BRD-K40013467","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40034229","pert_iname":"BRD-K40034229","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(ccc2S1(=O)=O)C3=CCCCC3","inchi_key":"GXGOFMFIUNYHNH-WWMYMODYSA-N","is_touchstone":0,"pubchem_cid":"54628894","NameAliasMer":"BRD-K40034229","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40034561","pert_iname":"BRD-K40034561","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)NCc4ccccc4F)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"MAZJZTZSELFTOO-JMUQELJHSA-N","NameAliasMer":"BRD-K40034561","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40043058","pert_iname":"BRD-K40043058","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H](CO)N(C(=O)C2CC2)C11CN(C1)C(C)=O","inchi_key":"HQHSKBWLUMIXTE-XZOQPEGZSA-N","NameAliasMer":"BRD-K40043058","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40045948","pert_iname":"BRD-K40045948","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@@H]4[C@H]1Oc5ccc(NS(=O)(=O)c6ccc(F)cc6)cc45","inchi_key":"BHEWHBNGLCOXBN-KLJTZFATSA-N","NameAliasMer":"BRD-K40045948","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40050963","pert_iname":"BRD-K40050963","canonical_smiles":"COc1ccccc1CN1[C@H]([C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]12)C(=O)NCCc1ccncc1","inchi_key":"SNUVNVMLNYTLKH-YTFNCPKPSA-N","NameAliasMer":"BRD-K40050963","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40052948","pert_iname":"BRD-K40052948","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc3cc(C#CC4CC4)ccc3S1(=O)=O","inchi_key":"VIOYSSVCFLGZJY-XHNVNVPESA-N","NameAliasMer":"BRD-K40052948","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40056507","pert_iname":"BRD-K40056507","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ccc(NC(=O)CCCN(C)C)cc3C1=O","inchi_key":"NGHZCWRCBPRMGW-LGVUCKNBSA-N","NameAliasMer":"BRD-K40056507","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40060703","pert_iname":"BRD-K40060703","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2OCc3cn(CCCC(=O)N(C[C@H]2C)[C@@H](C)CO)nn3","inchi_key":"AWVASGRLDZTAAI-FGSXEWAUSA-N","NameAliasMer":"BRD-K40060703","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40060962","pert_iname":"BRD-K40060962","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2ccncc2)C[C@H]1C","inchi_key":"RHXUULWZVSTJED-WYEJZRMESA-N","NameAliasMer":"BRD-K40060962","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40063896","pert_iname":"BRD-K40063896","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4OCOc4c3)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C","inchi_key":"RXVPCSLMNQSOJP-YYULODDRSA-N","NameAliasMer":"BRD-K40063896","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40064462","pert_iname":"BRD-K40064462","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@H]1CO","inchi_key":"LFPPDYCBOCBVHR-RYRKJORJSA-N","is_touchstone":0,"pubchem_cid":"54638827","NameAliasMer":"BRD-K40064462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40073746","pert_iname":"BRD-K40073746","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)[C@@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-PVBJTCARSA-N","NameAliasMer":"BRD-K40073746","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K40442760","pert_iname":"BRD-K40442760","canonical_smiles":"CN(C)c1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4cccc(F)c4)O[C@@H]3CO)c2c1","inchi_key":"WXYXTVXIMWIJFY-GUBFDYSESA-N","NameAliasMer":"BRD-K40442760","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K40480443","pert_iname":"BRD-K40480443","canonical_smiles":"COc1cccc(c1)-c1cc2nc(C)c(C)c(N3CCN(Cc4ccco4)CC3)n2n1","inchi_key":"PCMYUPRQHKUXDL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46245505","chembl_id":"CHEMBL2131314","molregno":1403265,"PubChem_ID":46245505,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K40480443","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K40487298","pert_iname":"BRD-K40487298","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CN2CCOCC2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"BANHLTBDTXCVOB-HGCZQBOQSA-N","NameAliasMer":"BRD-K40487298","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40490543","pert_iname":"BRD-K40490543","canonical_smiles":"Fc1ccccc1NC(=O)N1[C@H]2CNC[C@@H]1[C@H]2c1ccc(cc1)-c1ccncc1","inchi_key":"SFCAFLMUXSSOER-KOUNCHBCSA-N","NameAliasMer":"BRD-K40490543","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40494872","pert_iname":"BRD-K40494872","canonical_smiles":"COc1ccccc1C(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)Cc2cccnc2)c2ccccc12","inchi_key":"XLJJZSBNOHLXNG-SGIRGMQISA-N","NameAliasMer":"BRD-K40494872","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40496631","pert_iname":"BRD-K40496631","canonical_smiles":"COCCN(C[C@H]1[C@@H]([C@@H](CO)N1C(=O)C1CCC1)c1ccccc1)C(C)=O","inchi_key":"OSQWNWVEMCGIBH-ZCNNSNEGSA-N","NameAliasMer":"BRD-K40496631","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K40522524","pert_iname":"BRD-K40522524","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4ccccc4)C[C@]33CN(C3)C(=O)c3ccccc3F)n(C)c2c1","inchi_key":"XDRXNHRVZRZROT-SANMLTNESA-N","NameAliasMer":"BRD-K40522524","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K40567080","pert_iname":"BRD-K40567080","canonical_smiles":"C/C=C/c1cnc2O[C@@H](CN(C)C(=O)Nc3ccc(F)cc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"DRXNQUOVPOKVMH-FVVLMORVSA-N","NameAliasMer":"BRD-K40567080","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40576182","pert_iname":"BRD-K40576182","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)Oc3cc(ccc3S1(=O)=O)c4cccnc4","inchi_key":"GLPBKLWDLUWEIQ-IUKKYPGJSA-N","is_touchstone":0,"pubchem_cid":"54628019","NameAliasMer":"BRD-K40576182","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K40591230","pert_iname":"BRD-K40591230","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC2CCCCC2)C=C[C@H]1NC(=O)Nc1cccc(F)c1","inchi_key":"PGYGWAGYUXBZHY-AQNXPRMDSA-N","NameAliasMer":"BRD-K40591230","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K40597368","pert_iname":"BRD-K40597368","canonical_smiles":"COC(=O)C[C@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1","inchi_key":"FKMAUGDURCCEJG-ZDCRXTMVSA-N","NameAliasMer":"BRD-K40597368","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K40606280","pert_iname":"BRD-K40606280","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"SSDPHNXAXFTDFA-FBTROWELSA-N","is_touchstone":0,"pubchem_cid":"54615937","chembl_id":"CHEMBL3188539","molregno":1677830,"PubChem_ID":54615937,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K40606280","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40608370","pert_iname":"BRD-K40608370","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCC2CCCCC2)O[C@H]1CO","inchi_key":"VHNINRJVEBHVBF-IKGGRYGDSA-N","NameAliasMer":"BRD-K40608370","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40623364","pert_iname":"BRD-K40623364","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc4ccc(NS(=O)(=O)C)cc4C1=O","inchi_key":"MYLZFEJTJGFFCG-DGUDUIIESA-N","NameAliasMer":"BRD-K40623364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40627098","pert_iname":"BRD-K40627098","canonical_smiles":"CCC(=O)N1[C@H](CO)[C@H](c2ccc(C=CC)cc2)C11CN(C1)C(=O)c1ccccc1","inchi_key":"PXRWFIGLNIQOHC-DLJKIWIMSA-N","NameAliasMer":"BRD-K40627098","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40628295","pert_iname":"BRD-K40628295","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C","inchi_key":"BQPYXUUVDOUQTE-WENCSYSZSA-N","NameAliasMer":"BRD-K40628295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40628462","pert_iname":"BRD-K40628462","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)-c1cccc(C)c1","inchi_key":"RZOQTESVPDTACV-OASJLCFRSA-N","NameAliasMer":"BRD-K40628462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40630529","pert_iname":"BRD-K40630529","canonical_smiles":"C/C=C/c1cnc2O[C@@H](CN(C)C(=O)Nc3ccc(F)cc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"DRXNQUOVPOKVMH-VIOADAESSA-N","NameAliasMer":"BRD-K40630529","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K40655550","pert_iname":"BRD-K40655550","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N(CC2CCCC2)[C@@H]1CNC(=O)NC(C)C","inchi_key":"YXKXIPILDABBBC-WJZBITPESA-N","is_touchstone":0,"pubchem_cid":"60192704","chembl_id":"CHEMBL3560351","molregno":1942102,"PubChem_ID":60192704,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K40655550","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40675267","pert_iname":"BRD-K40675267","canonical_smiles":"FC(F)(F)c1ccccc1CN1[C@H]2CNC[C@@H]1[C@@H]2c1ccc(cc1)-c1ccncc1","inchi_key":"JNUFHWRNTAJLAP-JKHIJQBDSA-N","NameAliasMer":"BRD-K40675267","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K41172353","pert_iname":"BRD-K41172353","canonical_smiles":"O=C(Sc1cccc2ncccc12)c3ccccc3","inchi_key":"KYHBLDMJXVGVKJ-UHFFFAOYSA-N","NameAliasMer":"BRD-K41172353","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K41390249","pert_iname":"BRD-K41390249","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc5OCOc5c4)cc3C1=O","inchi_key":"XITHNPJDKKPLRP-YUKNNVIKSA-N","is_touchstone":0,"pubchem_cid":"54617759","NameAliasMer":"BRD-K41390249","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K41419164","pert_iname":"BRD-K41419164","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CNc3ccccc23)N1C(=O)C1CCCCC1","inchi_key":"DDEWGOFSYXTMLX-YESZJQIVSA-N","NameAliasMer":"BRD-K41419164","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41421455","pert_iname":"BRD-K41421455","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3Cl)cc2OC[C@H](C)NC[C@@H]1C","inchi_key":"VOCYCOKXIBOWBC-PONJGIIJSA-N","NameAliasMer":"BRD-K41421455","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41423295","pert_iname":"BRD-K41423295","canonical_smiles":"N[C@@H]1CC[C@@H](CCn2cc(nn2)C2(O)CCCC2)O[C@H]1CO","inchi_key":"YQJUMYRMLUKMMH-XQQFMLRXSA-N","NameAliasMer":"BRD-K41423295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41423946","pert_iname":"BRD-K41423946","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@H](OC)[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"KKWAEGUSNQIREC-XHCHQYRPSA-N","NameAliasMer":"BRD-K41423946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41429297","pert_iname":"BRD-K41429297","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O","inchi_key":"RYXOQQNEEVIEQP-CUMRGQLISA-N","is_touchstone":0,"pubchem_cid":"44500411","NameAliasMer":"BRD-K41429297","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41430135","pert_iname":"BRD-K41430135","canonical_smiles":"O[C@H]1CN[C@H]2CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2COC1","inchi_key":"MNYFKSZVIZZWBR-ZSYWTGECSA-N","NameAliasMer":"BRD-K41430135","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41430692","pert_iname":"BRD-K41430692","canonical_smiles":"CCCNC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)c1cccnc1","inchi_key":"ZYUYZWWPPXICDD-RBUKOAKNSA-N","NameAliasMer":"BRD-K41430692","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41431262","pert_iname":"BRD-K41431262","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)CCCN(C)C)cc3C1=O","inchi_key":"XJDNFUDAKLJUOC-ACIRYHQQSA-N","is_touchstone":0,"pubchem_cid":"44494999","NameAliasMer":"BRD-K41431262","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41440211","pert_iname":"BRD-K41440211","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@@H](NC(=O)Nc2ccc3OCOc3c2)C=C1)c1ccccc1","inchi_key":"UDMIDSQAUXVXMN-UUIWEUTOSA-N","NameAliasMer":"BRD-K41440211","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41444660","pert_iname":"BRD-K41444660","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@@H](CO)N([C@@H]1CNC(C)C)C(=O)c1ccccc1","inchi_key":"QVBYNBOGWXOSKF-VPPDGZEESA-N","NameAliasMer":"BRD-K41444660","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41513229","pert_iname":"BRD-K41513229","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"YVJGPPMIPDJUMP-IZPIQJOWSA-N","is_touchstone":0,"pubchem_cid":"44486997","chembl_id":"CHEMBL3185699","molregno":1674990,"PubChem_ID":44486997,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K41513229","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41513507","pert_iname":"BRD-K41513507","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCCc3ccccc3)CC[C@H]2N(Cc2ccc(cc2)C(F)(F)F)C1","inchi_key":"XXGNHNVGQFEGME-RCTAOEEJSA-N","is_touchstone":0,"pubchem_cid":"54658980","NameAliasMer":"BRD-K41513507","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41520544","pert_iname":"BRD-K41520544","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"ZCWFLIQXFDCFQH-ZYMMPZCLSA-N","NameAliasMer":"BRD-K41520544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41520872","pert_iname":"BRD-K41520872","canonical_smiles":"COc1cccc(CN2CCCCN3[C@@H](CO)[C@@H]([C@H]3C2)c2ccc(cc2)-c2cccnc2)c1","inchi_key":"KHWAIWRVNCDSPP-OZNIXHKMSA-N","NameAliasMer":"BRD-K41520872","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41526317","pert_iname":"BRD-K41526317","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@@H](C)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"IMDGVULVCKQBDZ-SEAFADMZSA-N","NameAliasMer":"BRD-K41526317","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41527436","pert_iname":"BRD-K41527436","canonical_smiles":"COc1cccc(c1)-c1ccc2[C@@H]3[C@@H]([C@@H](CO)[C@H](Cn2c1=O)N3Cc1ccccc1F)C(O)=O","inchi_key":"MDNKBVDDURCBLA-ZMUKGBGYSA-N","NameAliasMer":"BRD-K41527436","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41539131","pert_iname":"BRD-K41539131","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N([C@@H]1C#N)S(C)(=O)=O","inchi_key":"DINYZOMRIFESDL-AQNXPRMDSA-N","NameAliasMer":"BRD-K41539131","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41539628","pert_iname":"BRD-K41539628","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC3CCCCC3)cc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C","inchi_key":"BBKYXTVRCKEXQS-DQCZWYHMSA-N","NameAliasMer":"BRD-K41539628","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41540007","pert_iname":"BRD-K41540007","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1","inchi_key":"JDHZCDHPHAWVKT-VVLHAWIVSA-N","NameAliasMer":"BRD-K41540007","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41547297","pert_iname":"BRD-K41547297","canonical_smiles":"OC[C@@H]1[C@@H]([C@H](C#N)N1C(=O)Nc1ccccc1F)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"FKHVKGICKJIMOZ-IFFDQHHNSA-N","NameAliasMer":"BRD-K41547297","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41557448","pert_iname":"BRD-K41557448","canonical_smiles":"COc1ccc2oc(cc(=O)c2c1)-c1ccccc1OC","inchi_key":"PJJFYUAXYSKODT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"676288","chembl_id":"CHEMBL4278241","molregno":2317692,"PubChem_ID":676288,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K41557448","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41571462","pert_iname":"BRD-K41571462","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCCCC2)C=C[C@@H]1NC(=O)c1ccc2OCOc2c1","inchi_key":"ZKMZGYJTUFHVCC-GJYPPUQNSA-N","is_touchstone":0,"pubchem_cid":"54638787","NameAliasMer":"BRD-K41571462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41574893","pert_iname":"BRD-K41574893","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCC2)OCc3cn(CCCC1=O)nn3","inchi_key":"NHKODMKPZBXGEI-ZWOKBUDYSA-N","NameAliasMer":"BRD-K41574893","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41579429","pert_iname":"BRD-K41579429","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@H]2N(Cc2ccc3OCOc3c2)C1","inchi_key":"TYHBJRPCTKOJBR-GJPOJAMWSA-N","NameAliasMer":"BRD-K41579429","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41593073","pert_iname":"BRD-K41593073","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](C)CCCCO[C@H](CN(C)Cc4ccc(Cl)c(Cl)c4)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1","inchi_key":"YUYBEPSVBUXRNH-YUAZXLJXSA-N","is_touchstone":0,"pubchem_cid":"44619063","NameAliasMer":"BRD-K41593073","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41595225","pert_iname":"BRD-K41595225","canonical_smiles":"CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2C(=O)c1ccncc1)c1ccccc1","inchi_key":"BPXDWACVEOBODR-RTBURBONSA-N","NameAliasMer":"BRD-K41595225","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41597316","pert_iname":"BRD-K41597316","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCn2cc(nn2)C2(O)CCCC2)O[C@@H]1CO","inchi_key":"OLUPXTRBOWIZHH-ILZDJORESA-N","NameAliasMer":"BRD-K41597316","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41613119","pert_iname":"BRD-K41613119","canonical_smiles":"COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)c3cnccn3)[C@@H](CO)O2)nn1","inchi_key":"WCJFLIIYNCSVNP-LDBYXDLTSA-N","NameAliasMer":"BRD-K41613119","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41633701","pert_iname":"BRD-K41633701","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc3ncc(C#CCN(C)C)cc3C1=O","inchi_key":"UOHQMYXKCBJNRU-DFIYOIEZSA-N","is_touchstone":0,"pubchem_cid":"60185673","NameAliasMer":"BRD-K41633701","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41641213","pert_iname":"BRD-K41641213","canonical_smiles":"COc1ccc(cc1)C(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)NC(C)C)c2ccccc12","inchi_key":"ZFSASZLDLYDYGX-NJYVYQBISA-N","NameAliasMer":"BRD-K41641213","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41641829","pert_iname":"BRD-K41641829","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3OC)cc2OC[C@@H](C)N(C[C@H]1C)C(C)=O","inchi_key":"NNPXJSNOAUXSRD-QJMRKGMQSA-N","NameAliasMer":"BRD-K41641829","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41645779","pert_iname":"BRD-K41645779","canonical_smiles":"O=C1CCCn2cc(COC[C@@H](N1)c1ccccc1)nn2","inchi_key":"VWJAYWNRKZGBEV-CQSZACIVSA-N","NameAliasMer":"BRD-K41645779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41649460","pert_iname":"BRD-K41649460","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"LMYACBAJSFEPOG-ZLFFOLKFSA-N","NameAliasMer":"BRD-K41649460","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41651095","pert_iname":"BRD-K41651095","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)c1cccnc1)c1ccc(cc1)-c1ccccc1F","inchi_key":"CSXAVIOBTDLUSY-WPFOTENUSA-N","NameAliasMer":"BRD-K41651095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41652832","pert_iname":"BRD-K41652832","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@H]2C)[C@@H](C)CO)c1","inchi_key":"WYYHNXRAZIWUBG-BXOOBUKZSA-N","is_touchstone":0,"pubchem_cid":"56835227","NameAliasMer":"BRD-K41652832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41652870","pert_iname":"BRD-K41652870","canonical_smiles":"COc1ccc(cc1)-c1csc(NC(=O)CSc2nnc3c(C)cc4cc5OCCOc5cc4n23)n1","inchi_key":"PLKUYFLKWJFBTD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3190037","chembl_id":"CHEMBL1724290","molregno":1105021,"PubChem_ID":3190037,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K41652870","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41660807","pert_iname":"BRD-K41660807","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"YIAMBQQGWRAZTQ-YPMKZHJPSA-N","NameAliasMer":"BRD-K41660807","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41666683","pert_iname":"BRD-K41666683","canonical_smiles":"Fc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccs1","inchi_key":"DATIAPBYKVSBBH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44460133","chembl_id":"CHEMBL1270707","molregno":709952,"PubChem_ID":44460133,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K41666683","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41667061","pert_iname":"BRD-K41667061","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4ccc5OCOc5c4)O[C@H]3CO)c2c1","inchi_key":"ZGEAGHWTKPKCOK-YONGWMJJSA-N","NameAliasMer":"BRD-K41667061","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41668190","pert_iname":"BRD-K41668190","canonical_smiles":"Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C=C/c2ccccc2","inchi_key":"GOAOODKMEMAENX-JERWTEEISA-N","is_touchstone":0,"pubchem_cid":"44507790","NameAliasMer":"BRD-K41668190","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41670583","pert_iname":"BRD-K41670583","canonical_smiles":"OC(=O)c1cc([nH]n1)c2ccccc2","inchi_key":"QBPUOAJBMXXBNU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"121025","chembl_id":"CHEMBL397785","molregno":412739,"PubChem_ID":121025,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K41670583","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41675418","pert_iname":"BRD-K41675418","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(nn2)-c2cccnc2)O[C@@H]1CO","inchi_key":"AGCDJJGGWAFKHW-CZTZKLFOSA-N","NameAliasMer":"BRD-K41675418","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41700431","pert_iname":"BRD-K41700431","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C","inchi_key":"ONZMGLOOFFOJCP-BBANNHEPSA-N","is_touchstone":0,"pubchem_cid":"54631455","NameAliasMer":"BRD-K41700431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41703587","pert_iname":"BRD-K41703587","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccccc2F)C[C@H]1C","inchi_key":"BEBQDKOSRNKXPA-UZEJHQAJSA-N","NameAliasMer":"BRD-K41703587","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41705395","pert_iname":"BRD-K41705395","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(CC3)C(=O)NC3CCCC3)C(=O)Nc3ccc(F)cc3)n(C)c2c1","inchi_key":"KWGXIONTUQXQSV-AREMUKBSSA-N","NameAliasMer":"BRD-K41705395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41721525","pert_iname":"BRD-K41721525","canonical_smiles":"CC(C)NC(=O)N1CC[C@H]2[C@@H]1c1cc(Br)ccc1N(C)[C@@H]2CO","inchi_key":"ROLSNKBZZJBICT-DAXOMENPSA-N","NameAliasMer":"BRD-K41721525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41721791","pert_iname":"BRD-K41721791","canonical_smiles":"CCNC(=O)c1cc2CN([C@H](CCO)c2c(n1)-c1cccc(c1)-c1cccc(OC)c1)[S@](=O)C(C)(C)C","inchi_key":"YHQIULRSPQCSKT-TWEZTRHFSA-N","NameAliasMer":"BRD-K41721791","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41723088","pert_iname":"BRD-K41723088","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@H]2N(Cc2ccc3OCOc3c2)C1","inchi_key":"TYHBJRPCTKOJBR-VAWZGJIGSA-N","NameAliasMer":"BRD-K41723088","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41726296","pert_iname":"BRD-K41726296","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Cc4ccccc4)cc3CC1=O","inchi_key":"XJOPVLQFFGEWNL-ZRLASMASSA-N","NameAliasMer":"BRD-K41726296","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41731469","pert_iname":"BRD-K41731469","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)C[C@@H](CC(=O)N(C)C[C@H]1O2)c1ccccc1)C#N","inchi_key":"CIRYYAWURCKBQH-GXVHRJHYSA-N","NameAliasMer":"BRD-K41731469","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41732846","pert_iname":"BRD-K41732846","canonical_smiles":"CNC[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"YIDCJSIMEGPZQS-GPMSIDNRSA-N","is_touchstone":0,"pubchem_cid":"54621652","NameAliasMer":"BRD-K41732846","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K42048463","pert_iname":"BRD-K42048463","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCc4ccccc4-c5ccccc5C1=O","inchi_key":"APWUXYFXBMGRIO-RLCGNTSFSA-N","NameAliasMer":"BRD-K42048463","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42054363","pert_iname":"BRD-K42054363","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"ZLSVBQPGKZIPOU-STSQHVNTSA-N","NameAliasMer":"BRD-K42054363","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42056004","pert_iname":"BRD-K42056004","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3c(NS(=O)(=O)C)cccc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"IAKBBZLEORGFOS-IUKKYPGJSA-N","NameAliasMer":"BRD-K42056004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42057752","pert_iname":"BRD-K42057752","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(cc3CC(=O)N(C[C@@H]2C)[C@@H](C)CO)N(C)C)cc1","inchi_key":"ATOUFFMQMQIITO-XHNVNVPESA-N","NameAliasMer":"BRD-K42057752","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42074118","pert_iname":"BRD-K42074118","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@H]4[C@H](C[C@@H](CC(=O)N5CCCCC5)O[C@H]4CO)c3c2","inchi_key":"RXCSFWYPJHKPEM-SFUHPXFESA-N","NameAliasMer":"BRD-K42074118","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42083897","pert_iname":"BRD-K42083897","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"FEEKZGTVSGSFLP-DBXGMPFESA-N","NameAliasMer":"BRD-K42083897","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42091312","pert_iname":"BRD-K42091312","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"FHADXZSABCGRQM-ILSPQUDCSA-N","is_touchstone":0,"pubchem_cid":"44487436","NameAliasMer":"BRD-K42091312","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42092012","pert_iname":"BRD-K42092012","canonical_smiles":"COCC#Cc1cnc2O[C@H](CN(C)S(=O)(=O)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"ZLBUSWVWPMDVDO-RVKKMQEKSA-N","NameAliasMer":"BRD-K42092012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42100231","pert_iname":"BRD-K42100231","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(Cc1ccccc1)CC2=O","inchi_key":"XSDFHOHDMKHWQT-OBDYRVMHSA-N","is_touchstone":0,"pubchem_cid":"60191151","NameAliasMer":"BRD-K42100231","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42107428","pert_iname":"BRD-K42107428","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)NC1CCCCC1","inchi_key":"RKXWIVMHHDVODV-QZTZHPFYSA-N","is_touchstone":0,"pubchem_cid":"53382623","NameAliasMer":"BRD-K42107428","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42132006","pert_iname":"BRD-K42132006","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(Cc3ccccn3)CCCCN12)c1ccc(Br)cc1","inchi_key":"HJWSQNVGAXLPTC-HBMCJLEFSA-N","NameAliasMer":"BRD-K42132006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42134801","pert_iname":"BRD-K42134801","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)C(=O)NC3CCCCC3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"ZJSYKXMVEOUFIY-IECBHUPTSA-N","NameAliasMer":"BRD-K42134801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42136113","pert_iname":"BRD-K42136113","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@H]1CN(Cc1ccccc1)CC2=O","inchi_key":"PTKQWCOSPHHWRV-YOVQGTCESA-N","is_touchstone":0,"pubchem_cid":"60188411","NameAliasMer":"BRD-K42136113","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42140123","pert_iname":"BRD-K42140123","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)CC[C@H]2N(CC2CCCCC2)C1","inchi_key":"CEWCLCSAKAWIOS-YCAMKHIRSA-N","is_touchstone":0,"pubchem_cid":"54658067","NameAliasMer":"BRD-K42140123","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42142217","pert_iname":"BRD-K42142217","canonical_smiles":"O[C@H]1CN[C@@H]2CC[C@@H](CC(=O)NCc3ccc4OCOc4c3)O[C@H]2COC1","inchi_key":"YFRMSEXFMHDWES-AFIMGQEJSA-N","NameAliasMer":"BRD-K42142217","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42156657","pert_iname":"BRD-K42156657","canonical_smiles":"OC[C@@H]1[C@H]([C@@H](C#N)N1C(=O)c1ccccn1)c1ccc(cc1)C1=CCCC1","inchi_key":"MYJKJHLNWUIKMG-NJYVYQBISA-N","NameAliasMer":"BRD-K42156657","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42161310","pert_iname":"BRD-K42161310","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"BPHDJJLUUFUQJF-FYQCMVGJSA-N","is_touchstone":0,"pubchem_cid":"44202878","chembl_id":"CHEMBL1375356","molregno":799240,"PubChem_ID":44202878,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K42161310","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42170810","pert_iname":"BRD-K42170810","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@H]4[C@H](C[C@@H](CC(=O)N(C)C)O[C@H]4CO)c3c2","inchi_key":"GJVLYDQXVFQAHZ-RZNKLVQRSA-N","NameAliasMer":"BRD-K42170810","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42173890","pert_iname":"BRD-K42173890","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)N3CCOCC3)O[C@@H]2COc2ccc(NS(C)(=O)=O)cc2C1=O","inchi_key":"VPEDYPFQYJVQKE-SZVBFZGTSA-N","NameAliasMer":"BRD-K42173890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42182933","pert_iname":"BRD-K42182933","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)Cc2ccncc2)CC[C@@H]1NC(=O)C1CCC1","inchi_key":"CZXCLXHYAUMTPI-OKZBNKHCSA-N","NameAliasMer":"BRD-K42182933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42197878","pert_iname":"BRD-K42197878","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc4ccc(NC(=O)Cc5ccccc5)cc4C1=O","inchi_key":"PGWILGQCTOMTBZ-PWWNZBMUSA-N","is_touchstone":0,"pubchem_cid":"44484270","NameAliasMer":"BRD-K42197878","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42207609","pert_iname":"BRD-K42207609","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]12","inchi_key":"YKBSBMDVZJDWJN-IKJKNFHUSA-N","NameAliasMer":"BRD-K42207609","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42216874","pert_iname":"BRD-K42216874","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@@H]2COc2ccc(NC(=O)Nc3cccc(C)c3)cc2C1=O","inchi_key":"SECMWWJMRQEFAV-DANFDKMISA-N","NameAliasMer":"BRD-K42216874","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42241928","pert_iname":"BRD-K42241928","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2F)Oc3cc(ccc3S1(=O)=O)c4ccncc4","inchi_key":"QHDFXKNEEFSYRF-IECBHUPTSA-N","NameAliasMer":"BRD-K42241928","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42245756","pert_iname":"BRD-K42245756","canonical_smiles":"CS(=O)(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"ZSUKBHXIWPHONU-JAXLGGSGSA-N","NameAliasMer":"BRD-K42245756","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42251804","pert_iname":"BRD-K42251804","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)C[C@]31CCN(CC1)S(=O)(=O)c1ccc(C)cc1","inchi_key":"IDTLSUBVBUIIPR-JOCHJYFZSA-N","NameAliasMer":"BRD-K42251804","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42256568","pert_iname":"BRD-K42256568","canonical_smiles":"CC(C)NC(=O)N[C@@H]1CC[C@H](CCN)O[C@@H]1CO","inchi_key":"RKCCKXKETMZMSY-GMTAPVOTSA-N","NameAliasMer":"BRD-K42256568","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42269438","pert_iname":"BRD-K42269438","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2C)OCc3cnnn3CCCC1=O","inchi_key":"PKTOTAWSKYPRKJ-ZJOUEHCJSA-N","NameAliasMer":"BRD-K42269438","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42279779","pert_iname":"BRD-K42279779","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(F)cc2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"KAJKYFHMOFZFFV-MPCDZSKCSA-N","NameAliasMer":"BRD-K42279779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42303783","pert_iname":"BRD-K42303783","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"OANCONKVZGQSHB-XJVVAVADSA-N","NameAliasMer":"BRD-K42303783","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42307233","pert_iname":"BRD-K42307233","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)-c1cccc(C)c1","inchi_key":"RZOQTESVPDTACV-XFAFFCHDSA-N","NameAliasMer":"BRD-K42307233","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42357106","pert_iname":"BRD-K42357106","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc3ncc(cc3C1=O)c4ccc(C#N)cc4","inchi_key":"GKYOEOUZTXHXGV-BUEREQSYSA-N","is_touchstone":0,"pubchem_cid":"54618407","NameAliasMer":"BRD-K42357106","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42359528","pert_iname":"BRD-K42359528","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc3ncc(cc3C1=O)c4ccncc4","inchi_key":"OLGOXCLKPVLFFW-XFAGBWLFSA-N","NameAliasMer":"BRD-K42359528","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42361507","pert_iname":"BRD-K42361507","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H](NC(=O)Nc2c(C)noc2C)[C@H](CO)O1","inchi_key":"ZKSUBHWMVQQNNI-OAGGEKHMSA-N","NameAliasMer":"BRD-K42361507","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42361978","pert_iname":"BRD-K42361978","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"OJLJDVMGKDSXAU-YMVVMYQSSA-N","NameAliasMer":"BRD-K42361978","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42363645","pert_iname":"BRD-K42363645","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc2N(C)[C@@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)CN1CCOCC1","inchi_key":"IJBFXWDDXVRANN-RXWNPYQGSA-N","NameAliasMer":"BRD-K42363645","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42365464","pert_iname":"BRD-K42365464","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@@H]([C@H]1C(=O)NCCCN1CCOCC1)N2C(=O)NC1CCCC1","inchi_key":"RTKWEIPARALZJI-SQMBMXPBSA-N","NameAliasMer":"BRD-K42365464","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42379673","pert_iname":"BRD-K42379673","canonical_smiles":"CCN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)NCCOC","inchi_key":"JJLSIBFTWJLCMJ-PBASOCQRSA-N","NameAliasMer":"BRD-K42379673","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42383812","pert_iname":"BRD-K42383812","canonical_smiles":"CN(C)c1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@H]3CO)c2c1","inchi_key":"WXYXTVXIMWIJFY-FTJYFCJYSA-N","NameAliasMer":"BRD-K42383812","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42393177","pert_iname":"BRD-K42393177","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)NC(C)C","inchi_key":"CYXOTKWKLUXHGN-PNLZDCPESA-N","NameAliasMer":"BRD-K42393177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42397226","pert_iname":"BRD-K42397226","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccn3)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C","inchi_key":"KDJDZTXOVUUOEN-PMAPCBKXSA-N","NameAliasMer":"BRD-K42397226","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42400758","pert_iname":"BRD-K42400758","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc5OCOc5c4)cc3C1=O","inchi_key":"APSCYXRJDHETQP-XLYBNKOLSA-N","is_touchstone":0,"pubchem_cid":"54616024","NameAliasMer":"BRD-K42400758","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42411085","pert_iname":"BRD-K42411085","canonical_smiles":"O=C1CCCn2cc(COC[C@H](Cc3ccccc3)N1)nn2","inchi_key":"SMEGXRGRDNJMDW-AWEZNQCLSA-N","NameAliasMer":"BRD-K42411085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42419294","pert_iname":"BRD-K42419294","canonical_smiles":"OC(=O)c1ccc(NS(=O)(=O)c2cc3C(=O)NC(=O)c4cccc(c2)c43)cc1","inchi_key":"ZBAOXGUVNUTLHL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1242010","NameAliasMer":"BRD-K42419294","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42419992","pert_iname":"BRD-K42419992","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@@H]1NC(=O)C1CCOCC1","inchi_key":"BBKVVMQWFBDXMC-QYZOEREBSA-N","NameAliasMer":"BRD-K42419992","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42420111","pert_iname":"BRD-K42420111","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc3ccn(C)c3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"BWTMYHAPSQQINJ-XLNZFTOWSA-N","NameAliasMer":"BRD-K42420111","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42427050","pert_iname":"BRD-K42427050","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"HDXBPNDJZFTSGZ-JONNCTARSA-N","NameAliasMer":"BRD-K42427050","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42435091","pert_iname":"BRD-K42435091","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)OCc3cn(CCCC1=O)nn3","inchi_key":"AIVZVDBTBOXKNA-XQBPLPMBSA-N","NameAliasMer":"BRD-K42435091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42438139","pert_iname":"BRD-K42438139","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"KOLIFEMIJDNSLG-MPCDZSKCSA-N","NameAliasMer":"BRD-K42438139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42450605","pert_iname":"BRD-K42450605","canonical_smiles":"COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)c3cnccn3)[C@@H](CO)O2)nn1","inchi_key":"WCJFLIIYNCSVNP-LUQKVYGDSA-N","NameAliasMer":"BRD-K42450605","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42454450","pert_iname":"BRD-K42454450","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)NC3CCCCC3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"STZYNHZFNFWBAK-ZASNTINBSA-N","is_touchstone":0,"pubchem_cid":"44617880","NameAliasMer":"BRD-K42454450","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42455570","pert_iname":"BRD-K42455570","canonical_smiles":"Cn1nnnc1Sc2ncnc3scc(c4ccc5OCOc5c4)c23","inchi_key":"TTWDAOGBFIRZMA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142141","chembl_id":"CHEMBL1359120","molregno":783004,"PubChem_ID":44142141,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K42455570","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K42634310","pert_iname":"BRD-K42634310","canonical_smiles":"C[C@@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2CCC(F)(F)F)c1ccccc1","inchi_key":"LOVSINJIWNBKBE-VSBLDFDESA-N","NameAliasMer":"BRD-K42634310","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K42740486","pert_iname":"BRD-K42740486","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"DGSOXKKLHVIDDH-ZBNTXBBCSA-N","NameAliasMer":"BRD-K42740486","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42743267","pert_iname":"BRD-K42743267","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO","inchi_key":"XCDRDXJNPKYISK-MFMILTCTSA-N","is_touchstone":0,"pubchem_cid":"54638412","NameAliasMer":"BRD-K42743267","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42752188","pert_iname":"BRD-K42752188","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]2COc2ccc(NC(=O)Nc3ccccc3F)cc2C1=O","inchi_key":"KLEFMXRWIUTPPC-NOOLENRPSA-N","NameAliasMer":"BRD-K42752188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42758410","pert_iname":"BRD-K42758410","canonical_smiles":"CN1[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)Nc1nccs1","inchi_key":"CVDFBNGMHHTSQY-GDAAHCPNSA-N","NameAliasMer":"BRD-K42758410","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42790191","pert_iname":"BRD-K42790191","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CN(CC4CCCCC4)C3)C(=O)Cc3ccccn3)n(C)c2c1","inchi_key":"ZFHQYZZRVZLCPM-SANMLTNESA-N","NameAliasMer":"BRD-K42790191","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42790744","pert_iname":"BRD-K42790744","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C)cc2)OCc3cn(CCCC1=O)nn3","inchi_key":"XSAFYGBYABXFOO-TXTKFYIRSA-N","NameAliasMer":"BRD-K42790744","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42800143","pert_iname":"BRD-K42800143","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)OCc3cnnn3CCCC1=O","inchi_key":"NJZPXWDDBMYIMJ-UEXGIBASSA-N","NameAliasMer":"BRD-K42800143","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42823101","pert_iname":"BRD-K42823101","canonical_smiles":"CN(C)C[C@H](O)c1ccc(O)c(O)c1","inchi_key":"RLATYNCITHOLTJ-JTQLQIEISA-N","is_touchstone":0,"pubchem_cid":"3054685","NameAliasMer":"BRD-K42823101","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42831041","pert_iname":"BRD-K42831041","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"QTXSGNVPDCTZEW-JXXFODFXSA-N","NameAliasMer":"BRD-K42831041","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42841443","pert_iname":"BRD-K42841443","canonical_smiles":"Oc1ccc(CNc2ccccc2F)c3cccnc13","inchi_key":"IBWIAHQQJVGIDZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"56643209","chembl_id":"CHEMBL3191321","molregno":1680612,"PubChem_ID":56643209,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K42841443","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42841961","pert_iname":"BRD-K42841961","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"UVSCGJDGVAXROK-GTZOPPDQSA-N","NameAliasMer":"BRD-K42841961","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42843595","pert_iname":"BRD-K42843595","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H]2CNC[C@H]1N2C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"UFQDQBMWIIWRHQ-BKFWDETESA-N","NameAliasMer":"BRD-K42843595","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42862966","pert_iname":"BRD-K42862966","canonical_smiles":"CCCN1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]12)C(=O)OC","inchi_key":"XIODHUUFDRNNKZ-XYVMCAHJSA-N","NameAliasMer":"BRD-K42862966","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42863614","pert_iname":"BRD-K42863614","canonical_smiles":"COc1ccc(NC(=O)N2CC[C@@]3(CC2)CN([C@H](CO)c2c3c3ccc(OC)cc3n2C)C(=O)C2CCC2)cc1","inchi_key":"FCVPSBUWBQZYJZ-AREMUKBSSA-N","NameAliasMer":"BRD-K42863614","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42864285","pert_iname":"BRD-K42864285","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc3ncc(C#CC4(O)CCCC4)cc3C1=O","inchi_key":"UQYDBQHFUBHFMT-CZSZKKDXSA-N","NameAliasMer":"BRD-K42864285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42867405","pert_iname":"BRD-K42867405","canonical_smiles":"Fc1ccccc1n2c(SCC(=O)Nc3ccc4CCCc4c3)nc5ccccc5c2=O","inchi_key":"RHPQXKACBFKHMZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2482839","chembl_id":"CHEMBL1407654","molregno":831538,"PubChem_ID":2482839,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K42867405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42886157","pert_iname":"BRD-K42886157","canonical_smiles":"CCc1csc(n1)N1[C@@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)C=CC","inchi_key":"SLFKQKCTISPXPS-NSVSUOBESA-N","NameAliasMer":"BRD-K42886157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42899395","pert_iname":"BRD-K42899395","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3cc(ccc3S(=O)(=O)N(C[C@@H]2C)[C@H](C)CO)c4cccc(c4)C(=O)N(C)C)cc1","inchi_key":"CBOPBGRHGQIOTR-KERYWQKISA-N","NameAliasMer":"BRD-K42899395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42902917","pert_iname":"BRD-K42902917","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"SNXQORXMPHKSCQ-LZJCXSABSA-N","NameAliasMer":"BRD-K42902917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42916718","pert_iname":"BRD-K42916718","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1ccc(cc1)C(=O)N(C)C","inchi_key":"NLKGQMJFSSLYIS-GPOLMCQNSA-N","NameAliasMer":"BRD-K42916718","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42919101","pert_iname":"BRD-K42919101","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(CCCCN12)S(=O)(=O)c1cccs1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"DTWGTGRILLYOKN-RLPBRSBZSA-N","NameAliasMer":"BRD-K42919101","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42931788","pert_iname":"BRD-K42931788","canonical_smiles":"COCC(=O)N1[C@H](CO)[C@@H]([C@@H]1C#N)c1ccc(cc1)-c1cccnc1","inchi_key":"NONDGOMIDWLUNU-YQVWRLOYSA-N","NameAliasMer":"BRD-K42931788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42943439","pert_iname":"BRD-K42943439","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1)C[C@]31CN(C1)C(=O)Nc1cccc(F)c1","inchi_key":"UAWCDJXFBGAITD-RUZDIDTESA-N","NameAliasMer":"BRD-K42943439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42951169","pert_iname":"BRD-K42951169","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1CC[C@@]2(CC1)CN(Cc1ccncc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"VFONSUMSWCNAHP-MHZLTWQESA-N","is_touchstone":0,"pubchem_cid":"60187272","chembl_id":"CHEMBL3560551","molregno":1942302,"PubChem_ID":60187272,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K42951169","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42953652","pert_iname":"BRD-K42953652","canonical_smiles":"CC(=O)N1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)N1CCc2ccccc2C1","inchi_key":"KMPCXPGJDHNPDW-BPHNFWMXSA-N","NameAliasMer":"BRD-K42953652","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42957595","pert_iname":"BRD-K42957595","canonical_smiles":"CCC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"HIXZTRBEXPKGLV-MIZPHKNDSA-N","NameAliasMer":"BRD-K42957595","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42959654","pert_iname":"BRD-K42959654","canonical_smiles":"COCCNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@@H](CO)O1","inchi_key":"ZSBYESKXZOGBOW-OQBJRAFVSA-N","NameAliasMer":"BRD-K42959654","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42960120","pert_iname":"BRD-K42960120","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)c6ccc7OCOc7c6)cc45","inchi_key":"HZYAIKCNCGBDKG-CJZAXMMYSA-N","NameAliasMer":"BRD-K42960120","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42960483","pert_iname":"BRD-K42960483","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCC2)CC[C@@H]1NC(=O)c1cccc(F)c1","inchi_key":"DCVAKYLGJMAIQD-GBESFXJTSA-N","NameAliasMer":"BRD-K42960483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42968051","pert_iname":"BRD-K42968051","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"RCQCJVVJEHACDL-MVOZIGHISA-N","NameAliasMer":"BRD-K42968051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42968246","pert_iname":"BRD-K42968246","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc3c(cccc3C1=O)N(C)C","inchi_key":"LUEDFXFVYWVEMN-FGSXEWAUSA-N","NameAliasMer":"BRD-K42968246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42969667","pert_iname":"BRD-K42969667","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)[C@H]2CCCN2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"QNPXTRYBNJAKIP-IZHPJMONSA-N","NameAliasMer":"BRD-K42969667","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42982250","pert_iname":"BRD-K42982250","canonical_smiles":"COc1ccc(OC(=O)N(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@H]2C)[C@H](C)CO)nn3)cc1","inchi_key":"IKCPXJXAZOQLMC-JBYIUTFZSA-N","NameAliasMer":"BRD-K42982250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42986817","pert_iname":"BRD-K42986817","canonical_smiles":"C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1","inchi_key":"QYSMODXJNCJWNA-RUWBUGSCSA-N","NameAliasMer":"BRD-K42986817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42989496","pert_iname":"BRD-K42989496","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@H]2C)[C@@H](C)CO)nn3)cc1","inchi_key":"OFOUXQSPHPQRAF-KGVIQGDOSA-N","NameAliasMer":"BRD-K42989496","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43006764","pert_iname":"BRD-K43006764","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cc(F)ccc2F)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34","inchi_key":"ZUHKGHKDCFDVCR-YSDDDFLKSA-N","NameAliasMer":"BRD-K43006764","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43009525","pert_iname":"BRD-K43009525","canonical_smiles":"N1c2ccccc2Nc3nc4ccccc4nc13","inchi_key":"WGKYYZDYHYOKQV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"616479","chembl_id":"CHEMBL1489079","molregno":912963,"PubChem_ID":616479,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K43009525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43013792","pert_iname":"BRD-K43013792","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccc1","inchi_key":"JFYAEFCKASRCBE-XLNZFTOWSA-N","NameAliasMer":"BRD-K43013792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43014159","pert_iname":"BRD-K43014159","canonical_smiles":"N[C@@H](Cc1ccc(OS(O)(=O)=O)cc1)C(O)=O","inchi_key":"CIQHWLTYGMYQQR-QMMMGPOBSA-N","is_touchstone":0,"pubchem_cid":"514186","NameAliasMer":"BRD-K43014159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43014865","pert_iname":"BRD-K43014865","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"ZQNJSJYLLBSSCW-CYNXIGLJSA-N","NameAliasMer":"BRD-K43014865","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43017765","pert_iname":"BRD-K43017765","canonical_smiles":"CC(C)CC#Cc1cnc2O[C@@H](CN(C)C(=O)c3cccc(F)c3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"DGMJKRBCRMVRNT-RLSLOFABSA-N","NameAliasMer":"BRD-K43017765","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43022624","pert_iname":"BRD-K43022624","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2C(=O)NC1CCCCC1","inchi_key":"AZZLMUIKRHLIRX-XKGPBXANSA-N","NameAliasMer":"BRD-K43022624","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43025837","pert_iname":"BRD-K43025837","canonical_smiles":"CCCNC(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)CN2CCOCC2)c2ccccc12","inchi_key":"BIVWTSHLSFNMQV-HBFSDRIKSA-N","NameAliasMer":"BRD-K43025837","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43026564","pert_iname":"BRD-K43026564","canonical_smiles":"CS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2CCC(F)(F)F)c1ccccc1","inchi_key":"BCAZVDUHBXMCES-ZIAGYGMSSA-N","NameAliasMer":"BRD-K43026564","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43031910","pert_iname":"BRD-K43031910","canonical_smiles":"CN1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@@H]12","inchi_key":"JDRFUATZRDBDCA-XQLPTFJDSA-N","NameAliasMer":"BRD-K43031910","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43036943","pert_iname":"BRD-K43036943","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@H]([C@@H]1C(=O)NCCc1ccccc1)N2Cc1ccccn1","inchi_key":"ZMVBPFYUTZNCSY-MMTHZHQFSA-N","NameAliasMer":"BRD-K43036943","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43048602","pert_iname":"BRD-K43048602","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H]1C)OC","inchi_key":"OTFQVXLKCTXKNS-JXQFQVJHSA-N","NameAliasMer":"BRD-K43048602","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43049540","pert_iname":"BRD-K43049540","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"BAVJOCCOTRWQAG-FHAGJXEFSA-N","is_touchstone":0,"pubchem_cid":"54624986","NameAliasMer":"BRD-K43049540","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43050752","pert_iname":"BRD-K43050752","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)Cc1ccncc1)c1ccc(Br)cc1","inchi_key":"OJCJNUJOIVBJQI-ABSDTBQOSA-N","NameAliasMer":"BRD-K43050752","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43057855","pert_iname":"BRD-K43057855","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H]1C)OC","inchi_key":"QUVWWXZLNVGVGD-XCGNWRKASA-N","NameAliasMer":"BRD-K43057855","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43069600","pert_iname":"BRD-K43069600","canonical_smiles":"Cc1ccc(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2C#N)cc1","inchi_key":"PXMCLQNRPDARBK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2769158","chembl_id":"CHEMBL1589733","molregno":1013617,"PubChem_ID":2769158,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K43069600","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43073442","pert_iname":"BRD-K43073442","canonical_smiles":"OC[C@@H]1[C@@H]([C@H]2CNCCCCN12)c1ccc(Br)cc1","inchi_key":"BPXIJHYHDMHCDK-RBSFLKMASA-N","NameAliasMer":"BRD-K43073442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43108514","pert_iname":"BRD-K43108514","canonical_smiles":"O[C@@H]1CN[C@@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]2COC1","inchi_key":"RNNHPDFMCSWFHC-TWMKSMIVSA-N","NameAliasMer":"BRD-K43108514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43111300","pert_iname":"BRD-K43111300","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ccc(NC(=O)C4CC4)cc3C1=O","inchi_key":"KUULAZFVSMPUFO-RPPIVITFSA-N","NameAliasMer":"BRD-K43111300","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43111958","pert_iname":"BRD-K43111958","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc4ccc(NS(=O)(=O)C)cc4CC1=O","inchi_key":"PFQWGWQENUDDJX-IOKPGSKQSA-N","NameAliasMer":"BRD-K43111958","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43122204","pert_iname":"BRD-K43122204","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(Cc3cccnc3)CCCCN12)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"ORVIWTYNJHNTDZ-IUHKWCMYSA-N","NameAliasMer":"BRD-K43122204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43131268","pert_iname":"BRD-K43131268","canonical_smiles":"Cc1ccc(cc1)c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2CC=C","inchi_key":"XQMYTQQHXORADL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1394536","chembl_id":"CHEMBL1574910","molregno":998794,"PubChem_ID":1394536,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K43131268","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43145106","pert_iname":"BRD-K43145106","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc3cnnn3CCCC1=O","inchi_key":"XRXVGTRBMNTJPS-FVJLSDCUSA-N","NameAliasMer":"BRD-K43145106","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43149678","pert_iname":"BRD-K43149678","canonical_smiles":"CCNC(=O)CCc1nc(no1)-c1ccc(cc1)C(C)C","inchi_key":"PJCOHLDUAVDGLC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"50898042","NameAliasMer":"BRD-K43149678","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43151809","pert_iname":"BRD-K43151809","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO","inchi_key":"JXWMWOXWMMUZLT-ARMFNRFLSA-N","NameAliasMer":"BRD-K43151809","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43160803","pert_iname":"BRD-K43160803","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)c3ccccc3)OCc4cn(CCCC1=O)nn4","inchi_key":"PZMMCWSZGDQDET-JWZKTCGFSA-N","NameAliasMer":"BRD-K43160803","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43168251","pert_iname":"BRD-K43168251","canonical_smiles":"COc1ccccc1C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C[C@@H]12)C(=O)C1CCC1","inchi_key":"NRAVNVUUWRMRFK-ZRRKCSAHSA-N","NameAliasMer":"BRD-K43168251","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43179840","pert_iname":"BRD-K43179840","canonical_smiles":"COCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1C(=O)C1CCCC1","inchi_key":"SEDOFMLHYRNKHQ-JVODISISSA-N","NameAliasMer":"BRD-K43179840","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43184721","pert_iname":"BRD-K43184721","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NC4CCCCC4)O[C@@H]3CO)c2c1","inchi_key":"KRQAAGOFZVBHDO-NOOBJOLFSA-N","NameAliasMer":"BRD-K43184721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43188042","pert_iname":"BRD-K43188042","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)NC(C)C","inchi_key":"XOJAHRJNCMVABE-RZQQEMMASA-N","NameAliasMer":"BRD-K43188042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43194109","pert_iname":"BRD-K43194109","canonical_smiles":"CCc1cnc(s1)N1[C@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)C1=CCCCC1","inchi_key":"DBVJKEGLTFFIFT-HBMCJLEFSA-N","is_touchstone":0,"pubchem_cid":"54650156","NameAliasMer":"BRD-K43194109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43209476","pert_iname":"BRD-K43209476","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N([C@H]1C#N)C(=O)c1cccc(F)c1","inchi_key":"DGEMMPDKDCWCNC-BDTNDASRSA-N","NameAliasMer":"BRD-K43209476","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43212439","pert_iname":"BRD-K43212439","canonical_smiles":"CCCC(=O)N1C[C@@]2(C1)CN(CC1CC1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"WEHHXPNDTZVABV-IBGZPJMESA-N","NameAliasMer":"BRD-K43212439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43216840","pert_iname":"BRD-K43216840","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1ccccc1","inchi_key":"YLLZUOSUTCBCJJ-SKBHOOIQSA-N","NameAliasMer":"BRD-K43216840","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43218507","pert_iname":"BRD-K43218507","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)NC[C@H]1C","inchi_key":"ULFQVHHILZHREN-MCFFVMPBSA-N","NameAliasMer":"BRD-K43218507","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43225681","pert_iname":"BRD-K43225681","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCc3ccc4OCOc4c3)O[C@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"JZWHDUCFLDKMHA-CIXCFARBSA-N","NameAliasMer":"BRD-K43225681","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43226598","pert_iname":"BRD-K43226598","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4ccc(NC(=O)CCCCCC(=O)Nc5ccccc5N)cc4CC1=O","inchi_key":"VYCOOHAMPRTWAW-HYXMALDRSA-N","is_touchstone":0,"pubchem_cid":"54614463","NameAliasMer":"BRD-K43226598","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43231198","pert_iname":"BRD-K43231198","canonical_smiles":"CNC[C@H]1Oc2c(NS(=O)(=O)c3ccc(OC)cc3)cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"QOQOLXTVYWSIIG-CKJXQJPGSA-N","NameAliasMer":"BRD-K43231198","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43234208","pert_iname":"BRD-K43234208","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CCCCN12)S(=O)(=O)c1ccccc1)c1ccc(cc1)C#CC1CCCC1","inchi_key":"OYGJGQMEHJXORO-FCEKVYKBSA-N","NameAliasMer":"BRD-K43234208","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43249401","pert_iname":"BRD-K43249401","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC2CC2)CC[C@@H]1NC(=O)C1CCC1","inchi_key":"MSNHHRRUCLPTHC-SOUVJXGZSA-N","NameAliasMer":"BRD-K43249401","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43253317","pert_iname":"BRD-K43253317","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H](C)CCCCO[C@H](CN(C)CC4CC4)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1","inchi_key":"NRXGVPPIKRTMIX-RVMAYGNISA-N","is_touchstone":0,"pubchem_cid":"54615077","NameAliasMer":"BRD-K43253317","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43256821","pert_iname":"BRD-K43256821","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3c(NC(=O)Nc4ccccc4)cccc3C1=O","inchi_key":"ORCUQVZUTYUDHO-ASHZAFPQSA-N","is_touchstone":0,"pubchem_cid":"44497409","NameAliasMer":"BRD-K43256821","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43263266","pert_iname":"BRD-K43263266","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(Cc4ccccc4OC)CC3)C(C)=O)n(C)c2c1","inchi_key":"NQEZVMQIEYGDLX-DEOSSOPVSA-N","NameAliasMer":"BRD-K43263266","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43266948","pert_iname":"BRD-K43266948","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2COc2ccc(NS(=O)(=O)c3ccccc3F)cc2C1=O","inchi_key":"WCNQFBRPFNRKRV-KHGZIGHDSA-N","NameAliasMer":"BRD-K43266948","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43267173","pert_iname":"BRD-K43267173","canonical_smiles":"NC(=O)C1CCN(CC1)c1ccnc(Cl)n1","inchi_key":"MFIIMKQJXHRVNR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338826","NameAliasMer":"BRD-K43267173","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43279914","pert_iname":"BRD-K43279914","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1","inchi_key":"HKYXYLDUIXPRSO-BGWNEDDSSA-N","NameAliasMer":"BRD-K43279914","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43283393","pert_iname":"BRD-K43283393","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)CC[C@@H]2N(CC2CCCCC2)C1","inchi_key":"CEWCLCSAKAWIOS-UARRHKHWSA-N","NameAliasMer":"BRD-K43283393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43286821","pert_iname":"BRD-K43286821","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C1=O","inchi_key":"VCBFKXUOUMVBRD-HZTMJRFTSA-N","is_touchstone":0,"pubchem_cid":"54615637","NameAliasMer":"BRD-K43286821","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43298786","pert_iname":"BRD-K43298786","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C1=O","inchi_key":"CRQBJZYLFKMVFS-SBZVUBOMSA-N","NameAliasMer":"BRD-K43298786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43325273","pert_iname":"BRD-K43325273","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1","inchi_key":"CDAYNQARGBNMSE-QRFRQXIXSA-N","NameAliasMer":"BRD-K43325273","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43326597","pert_iname":"BRD-K43326597","canonical_smiles":"O=C1CCCn2cc(COC[C@@H](Cc3ccccc3)N1)nn2","inchi_key":"SMEGXRGRDNJMDW-CQSZACIVSA-N","NameAliasMer":"BRD-K43326597","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43327166","pert_iname":"BRD-K43327166","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)Cc3ccncc3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"YBLKRDGTGIUFGT-DNHJLFCISA-N","NameAliasMer":"BRD-K43327166","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43337737","pert_iname":"BRD-K43337737","canonical_smiles":"CCCNC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2CC2CCCCC2)c2ccccc12","inchi_key":"NNCUELMFBOQLAJ-PWRODBHTSA-N","NameAliasMer":"BRD-K43337737","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43345858","pert_iname":"BRD-K43345858","canonical_smiles":"CCCC(=O)N1CC[C@@]2(CC1)CN([C@H](CO)c1[nH]c3cc(OC)ccc3c21)C(=O)Cc1ccccn1","inchi_key":"VWMSFQSUXBPVII-HSZRJFAPSA-N","NameAliasMer":"BRD-K43345858","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43349162","pert_iname":"BRD-K43349162","canonical_smiles":"COc1ccccc1C(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2CC2CCOCC2)c2ccccc12","inchi_key":"AFQXRQVCBDZENT-AKFKNWHVSA-N","NameAliasMer":"BRD-K43349162","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43349989","pert_iname":"BRD-K43349989","canonical_smiles":"COc1ccccc1NC(=O)N1[C@@H](CO)[C@@H]([C@@H]1C#N)c1ccccc1","inchi_key":"MOIIHOSYSQGYMW-XYJFISCASA-N","NameAliasMer":"BRD-K43349989","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43357772","pert_iname":"BRD-K43357772","canonical_smiles":"CCCNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@@H](CO)O1","inchi_key":"KFOACEMMMUKWEO-SSTRHAATSA-N","is_touchstone":0,"pubchem_cid":"54645826","NameAliasMer":"BRD-K43357772","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43374517","pert_iname":"BRD-K43374517","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCCN2CCOCC2)CC[C@H]1NC(=O)Nc1ccc2OCOc2c1","inchi_key":"WGFFUWNETOGMCB-WAOWUJCRSA-N","NameAliasMer":"BRD-K43374517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43379283","pert_iname":"BRD-K43379283","canonical_smiles":"Clc1ccc(NC(=O)N2[C@H]3CNC[C@@H]2[C@H]3c2ccc(cc2)-c2ccc(cc2)C#N)cc1","inchi_key":"CKRBDNNNORABPR-BKFWDETESA-N","NameAliasMer":"BRD-K43379283","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43396185","pert_iname":"BRD-K43396185","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)NCCc5ccccc5)O[C@H]4CO)c3c2)cc1","inchi_key":"FOSRSIPYUZSGIW-UXLOVFDUSA-N","NameAliasMer":"BRD-K43396185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43407975","pert_iname":"BRD-K43407975","canonical_smiles":"CN1CCN(CC1)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1N2S(C)(=O)=O","inchi_key":"NRVZDTJJXPAHOA-VXSCBNMQSA-N","NameAliasMer":"BRD-K43407975","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43411248","pert_iname":"BRD-K43411248","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N(Cc2ccccc2F)[C@H]1C(O)=O","inchi_key":"CTVHZJUSZJAUDM-PJIZGREPSA-N","NameAliasMer":"BRD-K43411248","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43419088","pert_iname":"BRD-K43419088","canonical_smiles":"C/C=C/c1ccc2c(O[C@@H](CN(C)C(=O)Nc3cccc(F)c3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"PICQTSXUFYQQHP-UHFRQCOTSA-N","NameAliasMer":"BRD-K43419088","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43420611","pert_iname":"BRD-K43420611","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCOCC2)C=C[C@@H]1NC(=O)NC1CCCCC1","inchi_key":"RNIDAHWWXILMTD-IKGGRYGDSA-N","NameAliasMer":"BRD-K43420611","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43421680","pert_iname":"BRD-K43421680","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1","inchi_key":"QYSMODXJNCJWNA-JCTDHXFVSA-N","NameAliasMer":"BRD-K43421680","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43433419","pert_iname":"BRD-K43433419","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(Cc4cc(OC)cc(OC)c4)C[C@]33CN(C3)C(=O)CN3CCOCC3)n(C)c2c1","inchi_key":"SKQWQCBKHSETNS-HHHXNRCGSA-N","NameAliasMer":"BRD-K43433419","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43436404","pert_iname":"BRD-K43436404","canonical_smiles":"C/C=C/c1cnc2O[C@@H](CN(C)C(=O)Nc3ccc(F)cc3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"DRXNQUOVPOKVMH-AZYGBYLRSA-N","NameAliasMer":"BRD-K43436404","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43438744","pert_iname":"BRD-K43438744","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)Nc4ccc(cc4)C(C)C)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"UOPAUQKTAXJBGP-JEBMXCGPSA-N","NameAliasMer":"BRD-K43438744","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43440986","pert_iname":"BRD-K43440986","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc3cc(C#Cc4ccncc4)ccc3S1(=O)=O","inchi_key":"GOIFBKSVWMRRGJ-UXWDXCIHSA-N","NameAliasMer":"BRD-K43440986","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43453714","pert_iname":"BRD-K43453714","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](C)CCCCO[C@@H](CN(C)CC4CC4)[C@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","inchi_key":"NRXGVPPIKRTMIX-XIZCIETRSA-N","NameAliasMer":"BRD-K43453714","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43456220","pert_iname":"BRD-K43456220","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2","inchi_key":"HLSMAPUQSFTYPM-OYSPMZIOSA-N","NameAliasMer":"BRD-K43456220","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43460092","pert_iname":"BRD-K43460092","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)[C@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-CPNAEOBWSA-N","NameAliasMer":"BRD-K43460092","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43467947","pert_iname":"BRD-K43467947","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@H](CCN)O[C@@H]1CO","inchi_key":"FUQFZQORNFVFMN-BYCMXARLSA-N","NameAliasMer":"BRD-K43467947","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43472599","pert_iname":"BRD-K43472599","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(Cc3ccccc3F)CCCCN12)c1ccc(cc1)-c1cccc(c1)C#N","inchi_key":"VQSQQTWXMLMOML-NLDZOOGBSA-N","NameAliasMer":"BRD-K43472599","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43481697","pert_iname":"BRD-K43481697","canonical_smiles":"CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc5OCOc5c4)cc3C(=O)N2C)O1","inchi_key":"OHHWUSSTVAUIQP-MFSJNOQSSA-N","NameAliasMer":"BRD-K43481697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43484121","pert_iname":"BRD-K43484121","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(O)=O)O[C@H]2COc2ccc(NC(=O)c3cccc(c3)C(F)(F)F)cc2C1=O","inchi_key":"MPULVBUDJGIXBK-POAQFYNOSA-N","NameAliasMer":"BRD-K43484121","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43498025","pert_iname":"BRD-K43498025","canonical_smiles":"COc1ccc(NC(=O)N2C[C@H]3[C@@H]([C@@H](CO)N3C(=O)C2)c2ccc(cc2)C2=CCCC2)cc1","inchi_key":"IPPKAUYPGZFFKS-ARNLJNQMSA-N","is_touchstone":0,"pubchem_cid":"60186224","NameAliasMer":"BRD-K43498025","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43499440","pert_iname":"BRD-K43499440","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)NCCc5ccccc5)O[C@H]4CO)c3c2","inchi_key":"AJAMEWYBAUQISK-JZRJJGTOSA-N","NameAliasMer":"BRD-K43499440","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43503317","pert_iname":"BRD-K43503317","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H]1C)OC","inchi_key":"HTKHLCDDEOIAQO-RRQZXNHTSA-N","NameAliasMer":"BRD-K43503317","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43518940","pert_iname":"BRD-K43518940","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCCCC2)C=C[C@H]1NS(=O)(=O)c1ccc(F)cc1","inchi_key":"VZTWMEPVNSFWIB-UHOSZYNNSA-N","NameAliasMer":"BRD-K43518940","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43519318","pert_iname":"BRD-K43519318","canonical_smiles":"COc1ccccc1-c1cccc(c1)-c1nc(cc2CN([C@@H](CCO)c12)[S@@](=O)C(C)(C)C)C(=O)N1CCOCC1","inchi_key":"BNSXJPHXNABYAG-YKPJRVAWSA-N","NameAliasMer":"BRD-K43519318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43524201","pert_iname":"BRD-K43524201","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C)C[C@]33CCN(CC3)C(=O)CN3CCOCC3)n(C)c2c1","inchi_key":"OLHQRLGGPBINSV-OAQYLSRUSA-N","NameAliasMer":"BRD-K43524201","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43526306","pert_iname":"BRD-K43526306","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"OPNBGVGHIKRRPP-RIPRBREISA-N","NameAliasMer":"BRD-K43526306","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43528099","pert_iname":"BRD-K43528099","canonical_smiles":"O=C(C1CCOCC1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1ccncc1","inchi_key":"ORYBWWOKLKXUFF-AERCQKQUSA-N","NameAliasMer":"BRD-K43528099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43533284","pert_iname":"BRD-K43533284","canonical_smiles":"COc1ccc(CN2[C@H](CO)[C@H]3[C@@H]2CN(C(=O)Nc2ccc(F)cc2)c2ccccc32)cc1","inchi_key":"FQKXBUVFPMCKHZ-ISJGIBHGSA-N","NameAliasMer":"BRD-K43533284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43540029","pert_iname":"BRD-K43540029","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CCCCN12)S(=O)(=O)c1ccccc1)c1ccc(cc1)C#CC1CCCC1","inchi_key":"OYGJGQMEHJXORO-OZNIXHKMSA-N","is_touchstone":0,"pubchem_cid":"54666627","NameAliasMer":"BRD-K43540029","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43550773","pert_iname":"BRD-K43550773","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc3ncc(cc3C1=O)C4=CCCCC4","inchi_key":"YQGAKIQJRGADCP-OSWQYVSFSA-N","is_touchstone":0,"pubchem_cid":"54625451","NameAliasMer":"BRD-K43550773","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43556160","pert_iname":"BRD-K43556160","canonical_smiles":"COc1ccccc1NC(=O)N(C)C[C@@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@@H]2C)[C@H](C)CO","inchi_key":"ONXKQUJAHGZTDG-KERYWQKISA-N","NameAliasMer":"BRD-K43556160","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43566466","pert_iname":"BRD-K43566466","canonical_smiles":"CC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)Cc1ccccc1","inchi_key":"WRQVGPWQOMBXQV-PZJWPPBQSA-N","NameAliasMer":"BRD-K43566466","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43568193","pert_iname":"BRD-K43568193","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCCCN3CCOCC3)O[C@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"CJRLOTNMWBMMLN-NZJKTDFXSA-N","is_touchstone":0,"pubchem_cid":"54654294","NameAliasMer":"BRD-K43568193","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43570134","pert_iname":"BRD-K43570134","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)CC[C@@H]2N(Cc2ccc3OCOc3c2)C1","inchi_key":"OJBHRHOQEWVARJ-HOSLJWMQSA-N","NameAliasMer":"BRD-K43570134","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43571148","pert_iname":"BRD-K43571148","canonical_smiles":"CCCNC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)C2CCOCC2)c1","inchi_key":"NYJPVGKIWASVOA-AXHZCLLHSA-N","NameAliasMer":"BRD-K43571148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43579410","pert_iname":"BRD-K43579410","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3CC1=O","inchi_key":"GUMGJXGNMICTIG-GQIGMWPISA-N","is_touchstone":0,"pubchem_cid":"44507078","NameAliasMer":"BRD-K43579410","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43580610","pert_iname":"BRD-K43580610","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N[C@@H]1C#N","inchi_key":"BHVPTKKRAGQFTB-QRVBRYPASA-N","NameAliasMer":"BRD-K43580610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43581698","pert_iname":"BRD-K43581698","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4ccc(NS(=O)(=O)c5ccccc5)cc4C1=O","inchi_key":"MURCZWOVERITEN-WAWDLJLISA-N","is_touchstone":0,"pubchem_cid":"44493344","NameAliasMer":"BRD-K43581698","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43601041","pert_iname":"BRD-K43601041","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1O[C@H](CO)[C@@H](NC(=O)Nc2c(C)noc2C)C=C1","inchi_key":"IXKFMJFBYVYICU-HRCADAONSA-N","NameAliasMer":"BRD-K43601041","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43604368","pert_iname":"BRD-K43604368","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@H]2OCc3ccccc3-c4c(C(=O)N(C[C@H]2C)[C@@H](C)CO)n(C)c5ccccc45","inchi_key":"VHDWJFVGOVHSLC-RLPNJSHFSA-N","NameAliasMer":"BRD-K43604368","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43605845","pert_iname":"BRD-K43605845","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)NC4CCCCC4)cc3CC(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"VLYSFBPSHIXFSY-HFZPWKHCSA-N","NameAliasMer":"BRD-K43605845","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43609604","pert_iname":"BRD-K43609604","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C(=O)c3ccncc3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"TYGOPRMPKRHVEQ-CDLOMYRSSA-N","NameAliasMer":"BRD-K43609604","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43615608","pert_iname":"BRD-K43615608","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)CN(C)C)c1","inchi_key":"REUNTGUOEHKOBZ-NJNPRVFISA-N","NameAliasMer":"BRD-K43615608","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43621195","pert_iname":"BRD-K43621195","canonical_smiles":"OC[C@H]1[C@H]([C@H](C#N)N1C(=O)c1cccnc1)c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"NFTCJLSEEOPUCW-HJOGWXRNSA-N","NameAliasMer":"BRD-K43621195","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43623238","pert_iname":"BRD-K43623238","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"XHAFUOMMLFRIKJ-KHCICDEESA-N","is_touchstone":0,"pubchem_cid":"54628092","NameAliasMer":"BRD-K43623238","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43624311","pert_iname":"BRD-K43624311","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N1C[C@H]2[C@H]([C@H](CO)N2Cc2cccnc2)c2ccccc12","inchi_key":"SHQNIKSLQGYNDM-KMDXXIMOSA-N","NameAliasMer":"BRD-K43624311","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43624963","pert_iname":"BRD-K43624963","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2Cc2cccnc2)c2ccccc12","inchi_key":"SHQNIKSLQGYNDM-SGNDLWITSA-N","NameAliasMer":"BRD-K43624963","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43626867","pert_iname":"BRD-K43626867","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cc(F)ccc2F)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"JRAPIMFHFBSUKE-LSQWXYBESA-N","NameAliasMer":"BRD-K43626867","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43631199","pert_iname":"BRD-K43631199","canonical_smiles":"OONc1ccc2nc(ccc2c1I)N1CCNCC1","inchi_key":"BYYMWCOJKGLFSB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707584","NameAliasMer":"BRD-K43631199","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43634429","pert_iname":"BRD-K43634429","canonical_smiles":"C/C=C/c1ccc2c(O[C@H](CN(C)S(=O)(=O)c3ccc(F)cc3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"PTEFBLKOTMQJFG-DTMUQXLISA-N","NameAliasMer":"BRD-K43634429","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43637338","pert_iname":"BRD-K43637338","canonical_smiles":"CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1CC1CC1","inchi_key":"LUISOXDKDHVGKE-KRXUUXHPSA-N","is_touchstone":0,"pubchem_cid":"54664745","NameAliasMer":"BRD-K43637338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43638827","pert_iname":"BRD-K43638827","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(CC4CC4)C[C@]33CN(C3)C(=O)c3ccc4OCOc4c3)n(C)c2c1","inchi_key":"LTJLBXWGPUFOHD-JOCHJYFZSA-N","NameAliasMer":"BRD-K43638827","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43649826","pert_iname":"BRD-K43649826","canonical_smiles":"C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1","inchi_key":"QYSMODXJNCJWNA-KAVIJBJXSA-N","NameAliasMer":"BRD-K43649826","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43650237","pert_iname":"BRD-K43650237","canonical_smiles":"CCCNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)COC)cc23)[C@H](CO)O1","inchi_key":"ZWJVDCAUIXXXGX-HMPASCQOSA-N","NameAliasMer":"BRD-K43650237","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43653210","pert_iname":"BRD-K43653210","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)CCCC(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"QFSKOESEFSVCGT-QMMLZNLJSA-N","NameAliasMer":"BRD-K43653210","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43680293","pert_iname":"BRD-K43680293","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"SSDPHNXAXFTDFA-ZIZQKJAQSA-N","is_touchstone":0,"pubchem_cid":"44618254","NameAliasMer":"BRD-K43680293","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43683841","pert_iname":"BRD-K43683841","canonical_smiles":"CCc1csc(n1)N1[C@H](CO)[C@H]([C@H]1CNC(C)C)c1ccc(cc1)C=CC","inchi_key":"JGSPVHKLUFJULS-NLOXLPDLSA-N","is_touchstone":0,"pubchem_cid":"54651173","chembl_id":"CHEMBL3560873","molregno":1942624,"PubChem_ID":54651173,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K43683841","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43690686","pert_iname":"BRD-K43690686","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2Oc3ncc(C#CC4(O)CCCC4)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO","inchi_key":"BLVPPUGYXWKWFY-LZCXECNNSA-N","NameAliasMer":"BRD-K43690686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43692189","pert_iname":"BRD-K43692189","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@H](OC)[C@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"KKWAEGUSNQIREC-ORDMVQLLSA-N","NameAliasMer":"BRD-K43692189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43703651","pert_iname":"BRD-K43703651","canonical_smiles":"CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1","inchi_key":"XTMFCURZJJHNFP-ABFRBSLYSA-N","NameAliasMer":"BRD-K43703651","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43703882","pert_iname":"BRD-K43703882","canonical_smiles":"COCC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)-c1ccncc1","inchi_key":"ZAUUIHFOYHZVES-WAOWUJCRSA-N","NameAliasMer":"BRD-K43703882","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43708940","pert_iname":"BRD-K43708940","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CCCCN12)C(=O)c1cccc(F)c1)c1ccc(cc1)C#CC1(O)CCCC1","inchi_key":"OEVUOILLXMHDGY-KWXIBIRDSA-N","NameAliasMer":"BRD-K43708940","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43714262","pert_iname":"BRD-K43714262","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1","inchi_key":"WYRQMVCVXSYSKJ-MELADBBJSA-N","NameAliasMer":"BRD-K43714262","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43714340","pert_iname":"BRD-K43714340","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CC2CC2)Oc3cc(ccc3S1(=O)=O)c4ccc(C)cc4","inchi_key":"GCPZFZZKEDFKSA-UMEGOILYSA-N","NameAliasMer":"BRD-K43714340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43717413","pert_iname":"BRD-K43717413","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)NC[C@@H]1C","inchi_key":"BGDCTPQGAPJUMB-GDZNZVCISA-N","NameAliasMer":"BRD-K43717413","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43721143","pert_iname":"BRD-K43721143","canonical_smiles":"OC[C@H]1[C@H](c2ccccc2)C2(CN(Cc3ccncc3)C2)N1Cc1ccncc1","inchi_key":"LPISZNCRBUPYKQ-GOTSBHOMSA-N","NameAliasMer":"BRD-K43721143","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43732469","pert_iname":"BRD-K43732469","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccn3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"NFKQXDUJHPCZLU-YDIMBITNSA-N","NameAliasMer":"BRD-K43732469","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43744546","pert_iname":"BRD-K43744546","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)c1ccccc1","inchi_key":"ZEGIYGLHXRHVDM-BUEREQSYSA-N","NameAliasMer":"BRD-K43744546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43771394","pert_iname":"BRD-K43771394","canonical_smiles":"CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]2N1C(=O)Cc1cccnc1","inchi_key":"KPWZAVBDHNROKR-MHOPESGUSA-N","NameAliasMer":"BRD-K43771394","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43774268","pert_iname":"BRD-K43774268","canonical_smiles":"CC(C)c1ccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)c5ccno5)cc4C(=O)N3C)O2)cc1","inchi_key":"QUODLJKPGOERNA-VIICAESSSA-N","NameAliasMer":"BRD-K43774268","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43776433","pert_iname":"BRD-K43776433","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCOCC2)C[C@@H]3[C@H]1Oc4ccc(NS(=O)(=O)c5ccccc5)cc34","inchi_key":"CJNJMLGGDUQPOS-HYWXBTQMSA-N","is_touchstone":0,"pubchem_cid":"54645798","NameAliasMer":"BRD-K43776433","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43781861","pert_iname":"BRD-K43781861","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@H](OC)[C@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"KKWAEGUSNQIREC-VJMBVAOUSA-N","NameAliasMer":"BRD-K43781861","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43782664","pert_iname":"BRD-K43782664","canonical_smiles":"COc1ccccc1C#Cc2ccc3c(O[C@@H](CN(C)Cc4cccnc4)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c2","inchi_key":"AWBBMFXXCINDIY-SGQNLQFHSA-N","NameAliasMer":"BRD-K43782664","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K43820987","pert_iname":"BRD-K43820987","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCc3ccccc3C2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)c6ccc7OCOc7c6)cc45","inchi_key":"DMKXNQOLMYQXCN-HGYUMDDNSA-N","NameAliasMer":"BRD-K43820987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43830653","pert_iname":"BRD-K43830653","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@H]1[C@H](CO)N([C@@H]1C#N)S(C)(=O)=O","inchi_key":"DINYZOMRIFESDL-HSALFYBXSA-N","NameAliasMer":"BRD-K43830653","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43838150","pert_iname":"BRD-K43838150","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C1=O","inchi_key":"RTHCXGNRZPZERE-PHSVBEEISA-N","is_touchstone":0,"pubchem_cid":"54615082","NameAliasMer":"BRD-K43838150","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43842808","pert_iname":"BRD-K43842808","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCC3CC3)O[C@@H]2COc2ccc(NC(=O)NC3CCCC3)cc2C1=O","inchi_key":"OPKRVFTXMKZUJR-IEIRFRATSA-N","is_touchstone":0,"pubchem_cid":"54654131","NameAliasMer":"BRD-K43842808","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43848904","pert_iname":"BRD-K43848904","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2F)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"FMAAXSCNYRSPNB-YPCDYVTLSA-N","is_touchstone":0,"pubchem_cid":"54626142","NameAliasMer":"BRD-K43848904","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43851624","pert_iname":"BRD-K43851624","canonical_smiles":"CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccncc2)O1","inchi_key":"MKIQWJGRPCGZSV-XWTMOSNGSA-N","NameAliasMer":"BRD-K43851624","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43852369","pert_iname":"BRD-K43852369","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)c3ccccc3)OCc4cnnn4CCCC1=O","inchi_key":"BKQPNZMATHQHFX-UMTXDNHDSA-N","NameAliasMer":"BRD-K43852369","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43857354","pert_iname":"BRD-K43857354","canonical_smiles":"CO[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"NDGBDPWBOPYDPZ-DNVFCKCGSA-N","NameAliasMer":"BRD-K43857354","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43862194","pert_iname":"BRD-K43862194","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)NCc3ccncn3)CC[C@@H]2N(C1)C(=O)Nc1ccccc1","inchi_key":"DCLGJFWUMIZFMI-IVAOSVALSA-N","NameAliasMer":"BRD-K43862194","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43874853","pert_iname":"BRD-K43874853","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCc4ccccc4-c5ccccc5C1=O","inchi_key":"APWUXYFXBMGRIO-CGQTXMLISA-N","NameAliasMer":"BRD-K43874853","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43880650","pert_iname":"BRD-K43880650","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)NC3CCCCC3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"STZYNHZFNFWBAK-UBRKHCEVSA-N","is_touchstone":0,"pubchem_cid":"44620779","chembl_id":"CHEMBL2354516","molregno":1531705,"PubChem_ID":44620779,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K43880650","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43905345","pert_iname":"BRD-K43905345","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc3ncc(C#CCN(C)C)cc3C1=O","inchi_key":"NXNNTLLENCNWNJ-NXMSCROESA-N","is_touchstone":0,"pubchem_cid":"54626527","NameAliasMer":"BRD-K43905345","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43913647","pert_iname":"BRD-K43913647","canonical_smiles":"COc1ccc2[nH]c3C(=O)NCCc3c2c1","inchi_key":"PWARHDUWOJUADN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"87372","chembl_id":"CHEMBL61505","molregno":95661,"PubChem_ID":87372,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K43913647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43915000","pert_iname":"BRD-K43915000","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"QSJJIXXWPSYZRO-APMMZXSISA-N","NameAliasMer":"BRD-K43915000","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43931839","pert_iname":"BRD-K43931839","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)Nc3ccc4CCCCc4c3)O[C@@H]2COc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","inchi_key":"PMBFMNXVRNVJKX-MAARLIENSA-N","NameAliasMer":"BRD-K43931839","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43939579","pert_iname":"BRD-K43939579","canonical_smiles":"O[C@H]1CN[C@@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]2COC1","inchi_key":"RNNHPDFMCSWFHC-HZMVEIRTSA-N","NameAliasMer":"BRD-K43939579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43947390","pert_iname":"BRD-K43947390","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(CCCCN12)C(=O)Nc1cccc(F)c1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"DPVYQVLSTSPGBR-IARZGTGTSA-N","NameAliasMer":"BRD-K43947390","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43952716","pert_iname":"BRD-K43952716","canonical_smiles":"CCCNC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2Cc2cccc(OC)c2)c2ccccc12","inchi_key":"DVBSRULSALQOGV-BHDDXSALSA-N","NameAliasMer":"BRD-K43952716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43955935","pert_iname":"BRD-K43955935","canonical_smiles":"CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H]([C@@H]2C1)c1ccc(cc1)C#Cc1ccccn1","inchi_key":"SVGNIWFXRRYTAB-RBZQAINGSA-N","NameAliasMer":"BRD-K43955935","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43955991","pert_iname":"BRD-K43955991","canonical_smiles":"CC(C)NC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2C(=O)C1CCCC1)c1ccccc1","inchi_key":"OTKFBCIOELUYNZ-RTBURBONSA-N","NameAliasMer":"BRD-K43955991","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43963447","pert_iname":"BRD-K43963447","canonical_smiles":"CO[C@@H](CN(C)Cc1ccc2OCOc2c1)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"DMFJOGMIMQDBLX-XFAGBWLFSA-N","NameAliasMer":"BRD-K43963447","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43966462","pert_iname":"BRD-K43966462","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@H]2Oc3cc(ccc3S(=O)(=O)N(C[C@@H]2C)[C@@H](C)CO)C4=CCCCC4","inchi_key":"PIKMQEDGBFJLCE-NOMHHCBYSA-N","NameAliasMer":"BRD-K43966462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43966520","pert_iname":"BRD-K43966520","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)Nc1ccc(F)cc1","inchi_key":"PXSSOCWCVDYTEO-BNEDYOEESA-N","NameAliasMer":"BRD-K43966520","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43971874","pert_iname":"BRD-K43971874","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"HNVRJEXAKGMODG-GCKMJXCFSA-N","NameAliasMer":"BRD-K43971874","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43980524","pert_iname":"BRD-K43980524","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"PCQGWFREXHAZIT-PFPZSTESSA-N","NameAliasMer":"BRD-K43980524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43982847","pert_iname":"BRD-K43982847","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)CC[C@H]2N(C1)C(=O)c1cnccn1","inchi_key":"AVCDQRNGDYLZTC-ZSXPUABSSA-N","NameAliasMer":"BRD-K43982847","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43992612","pert_iname":"BRD-K43992612","canonical_smiles":"COc1ccc(C[C@@H]2CCn3cc(COC[C@@H](NC2=O)C(C)C)nn3)cc1","inchi_key":"BUJNRAADAGIHRJ-QFBILLFUSA-N","NameAliasMer":"BRD-K43992612","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44011183","pert_iname":"BRD-K44011183","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C","inchi_key":"CQZVRHUHRGDROH-YRNRMSPPSA-N","NameAliasMer":"BRD-K44011183","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44012584","pert_iname":"BRD-K44012584","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(Cc3cccnc3)C2)N1C(=O)CC1CC1","inchi_key":"NXPTXPDCWOSEKH-IFMALSPDSA-N","NameAliasMer":"BRD-K44012584","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44015831","pert_iname":"BRD-K44015831","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)N[C@H](C)c2ccccc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VBARFQGDBKSOKL-WAHOFHFDSA-N","NameAliasMer":"BRD-K44015831","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44021875","pert_iname":"BRD-K44021875","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)Cc2ccccc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"LJWHPXFZVGGEPZ-BBANNHEPSA-N","NameAliasMer":"BRD-K44021875","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44026015","pert_iname":"BRD-K44026015","canonical_smiles":"OC[C@@H]1[C@@H]([C@H]2CNCC(=O)N12)c1ccc(cc1)-c1ccccc1F","inchi_key":"QNQAIUGVNQWQIS-ZHALLVOQSA-N","NameAliasMer":"BRD-K44026015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44029733","pert_iname":"BRD-K44029733","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccc4OCOc4c3)CC[C@H]12","inchi_key":"HNAQDDNENYJUKU-ICQAOKEUSA-N","NameAliasMer":"BRD-K44029733","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44029853","pert_iname":"BRD-K44029853","canonical_smiles":"COCC(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO","inchi_key":"BHRCWANBCSKYFS-IHRRRGAJSA-N","NameAliasMer":"BRD-K44029853","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44036769","pert_iname":"BRD-K44036769","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"INBITKGVNBCCNN-AOHZZOSCSA-N","NameAliasMer":"BRD-K44036769","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44070326","pert_iname":"BRD-K44070326","canonical_smiles":"CCCC#Cc1cnc2O[C@@H](CN(C)Cc3ccccc3F)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"RXPBILAYEMNMFE-RNHFSVANSA-N","is_touchstone":0,"pubchem_cid":"54618985","NameAliasMer":"BRD-K44070326","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44079161","pert_iname":"BRD-K44079161","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C1=O","inchi_key":"RXBYOUMPLNOHOY-ANKKVJNISA-N","is_touchstone":0,"pubchem_cid":"44620847","NameAliasMer":"BRD-K44079161","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44080306","pert_iname":"BRD-K44080306","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@H](CC(=O)NCc3ccc(F)cc3)CC[C@@H]2N(C1)C(=O)c1cnccn1","inchi_key":"AVCDQRNGDYLZTC-JYAXBFRTSA-N","NameAliasMer":"BRD-K44080306","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44097254","pert_iname":"BRD-K44097254","canonical_smiles":"CCCNC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)CCC)ccc2OC[C@@H]1C)OC","inchi_key":"RUFIKNIWNRYTLQ-SPEDKVCISA-N","NameAliasMer":"BRD-K44097254","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44098776","pert_iname":"BRD-K44098776","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc(c2)C(F)(F)F)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"HSJIFMVKIOATEF-GGJMMHKRSA-N","NameAliasMer":"BRD-K44098776","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44119437","pert_iname":"BRD-K44119437","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4OCOc4c3)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C","inchi_key":"RXVPCSLMNQSOJP-DPOKWSEZSA-N","NameAliasMer":"BRD-K44119437","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44123761","pert_iname":"BRD-K44123761","canonical_smiles":"CCCNC(=O)NC[C@@H]1[C@H]([C@@H](CO)N1C(C)=O)c1ccc(cc1)C1=CCCCC1","inchi_key":"ICLDRKSGEYCSHN-YPAWHYETSA-N","is_touchstone":0,"pubchem_cid":"54651603","NameAliasMer":"BRD-K44123761","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44134539","pert_iname":"BRD-K44134539","canonical_smiles":"COc1ccccc1C#Cc1ccc2N(C)[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(C)=O","inchi_key":"WWFIODCPTHUDBA-KWOQKUFVSA-N","NameAliasMer":"BRD-K44134539","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44218044","pert_iname":"BRD-K44218044","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(CCC(F)(F)F)C[C@@H]12","inchi_key":"UEHQGHXOOPUZGH-AZSIAYAGSA-N","NameAliasMer":"BRD-K44218044","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44225498","pert_iname":"BRD-K44225498","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"SBBAPVWHPDIFCH-UEXGIBASSA-N","NameAliasMer":"BRD-K44225498","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44261129","pert_iname":"BRD-K44261129","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)Cc3ccc(cc3)c4ccccc4)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"KRCYYDXJFSFYMC-ISTJGCCRSA-N","is_touchstone":0,"pubchem_cid":"44484675","NameAliasMer":"BRD-K44261129","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44289311","pert_iname":"BRD-K44289311","canonical_smiles":"COc1cc(CN2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(cc2)-c2ccc(cc2)C#N)cc(OC)c1","inchi_key":"YFMKCBSNBMZWEO-UQWUFBTJSA-N","is_touchstone":0,"pubchem_cid":"60185135","NameAliasMer":"BRD-K44289311","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44302407","pert_iname":"BRD-K44302407","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2Oc3c(cccc3C(=O)N(C[C@H]2C)[C@@H](C)CO)N(C)C","inchi_key":"OMQHFJKBCUHLTI-IEGUWTFLSA-N","NameAliasMer":"BRD-K44302407","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44338067","pert_iname":"BRD-K44338067","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCc3ccccc3C2)C=C[C@@H]1NC(=O)C1CC1","inchi_key":"QCIRQJIZWMFOON-GBESFXJTSA-N","NameAliasMer":"BRD-K44338067","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44339679","pert_iname":"BRD-K44339679","canonical_smiles":"COCC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)NC1CCCC1","inchi_key":"LNDCJTLPGUEJLJ-KMDXXIMOSA-N","NameAliasMer":"BRD-K44339679","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44363560","pert_iname":"BRD-K44363560","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)c1ccncc1)-c1ccccc1","inchi_key":"GRKBDKSSJUREEH-VJBMBRPKSA-N","NameAliasMer":"BRD-K44363560","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44366812","pert_iname":"BRD-K44366812","canonical_smiles":"CCC(=O)N1[C@H](CO)[C@H]([C@@H]1CN(C)C(=O)c1ccccc1F)c1ccccc1","inchi_key":"JELGKZCIOQUBDC-ZVDOUQERSA-N","is_touchstone":0,"pubchem_cid":"54651389","NameAliasMer":"BRD-K44366812","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44407752","pert_iname":"BRD-K44407752","canonical_smiles":"CCCN(C)C[C@@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)c3ccccc3","inchi_key":"SVKJOHOIDWZOJW-FGSXEWAUSA-N","NameAliasMer":"BRD-K44407752","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44410738","pert_iname":"BRD-K44410738","canonical_smiles":"CCc1cnc(s1)N1[C@@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"IQRVCTXELZIWDH-HKBOAZHASA-N","is_touchstone":0,"pubchem_cid":"54650205","NameAliasMer":"BRD-K44410738","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44422244","pert_iname":"BRD-K44422244","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc3ncc(C#CC4CCCCC4)cc3C1=O","inchi_key":"FWJMPRMSYCMNDB-BUEREQSYSA-N","NameAliasMer":"BRD-K44422244","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44452237","pert_iname":"BRD-K44452237","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)C1CCOCC1)-c1cccc(F)c1","inchi_key":"MWKSBEGZIHONLC-VJBMBRPKSA-N","NameAliasMer":"BRD-K44452237","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44465671","pert_iname":"BRD-K44465671","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NC(=O)NC4CCCCC4)cc3C1=O","inchi_key":"OYTWRKZESVKYOW-PBANKSGMSA-N","NameAliasMer":"BRD-K44465671","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44475992","pert_iname":"BRD-K44475992","canonical_smiles":"CCC(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#CCC(C)C","inchi_key":"JEIGSWUEAJXIOX-DXIQSLLYSA-N","NameAliasMer":"BRD-K44475992","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44478610","pert_iname":"BRD-K44478610","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"FWFBMTYWKZBKQZ-JLHGSKIFSA-N","NameAliasMer":"BRD-K44478610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44480322","pert_iname":"BRD-K44480322","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2","inchi_key":"KLTTUROVXNDFDZ-MISYRCLQSA-N","NameAliasMer":"BRD-K44480322","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44480417","pert_iname":"BRD-K44480417","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@H]2C)[C@@H](C)CO","inchi_key":"IDILRECQKBLRIF-WENCSYSZSA-N","NameAliasMer":"BRD-K44480417","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44482328","pert_iname":"BRD-K44482328","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]2N(Cc2cccc(Cl)c2)C1","inchi_key":"UWGYAIIPASVTSB-YCAMKHIRSA-N","NameAliasMer":"BRD-K44482328","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44485049","pert_iname":"BRD-K44485049","canonical_smiles":"CN(C)CC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@H]12)C(=O)Nc1ccccc1F","inchi_key":"UHSGINZYOHEQBA-CYXNTTPDSA-N","NameAliasMer":"BRD-K44485049","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44696931","pert_iname":"BRD-K44696931","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"ZZWVGKUDLRNMBI-AOHZZOSCSA-N","is_touchstone":0,"pubchem_cid":"44488783","NameAliasMer":"BRD-K44696931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44699604","pert_iname":"BRD-K44699604","canonical_smiles":"O[C@@H]1CN[C@H]2CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2COC1","inchi_key":"MNYFKSZVIZZWBR-AKHDSKFASA-N","NameAliasMer":"BRD-K44699604","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44712456","pert_iname":"BRD-K44712456","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)C2CCC2)N1Cc1cccnc1","inchi_key":"RIIURIOLGIGWDJ-NHCUHLMSSA-N","NameAliasMer":"BRD-K44712456","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44715408","pert_iname":"BRD-K44715408","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(Cc4nccs4)C[C@]33CCN(CC3)C(=O)CN(C)C)n(C)c2c1","inchi_key":"YUHBREGIJPWXHQ-OAQYLSRUSA-N","NameAliasMer":"BRD-K44715408","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44760520","pert_iname":"BRD-K44760520","canonical_smiles":"N[C@@H]1CC[C@H](CCn2cc(nn2)-c2ccccn2)O[C@H]1CO","inchi_key":"UZCFPAZMYSFTCU-JMSVASOKSA-N","NameAliasMer":"BRD-K44760520","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44766290","pert_iname":"BRD-K44766290","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(cc3CC(=O)N(C[C@H]2C)[C@@H](C)CO)N(C)C)cc1","inchi_key":"ATOUFFMQMQIITO-HHJKRLRDSA-N","NameAliasMer":"BRD-K44766290","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44781836","pert_iname":"BRD-K44781836","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)C6CCOCC6)cc45","inchi_key":"MARYDHBQWVLAFX-WLMIUQNOSA-N","NameAliasMer":"BRD-K44781836","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44787412","pert_iname":"BRD-K44787412","canonical_smiles":"CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccncc2)O1","inchi_key":"MKIQWJGRPCGZSV-VSZNYVQBSA-N","is_touchstone":0,"pubchem_cid":"54658061","NameAliasMer":"BRD-K44787412","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44791058","pert_iname":"BRD-K44791058","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ccc(NC(=O)CCCN(C)C)cc3C1=O","inchi_key":"NGHZCWRCBPRMGW-IZVMNLJQSA-N","NameAliasMer":"BRD-K44791058","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44802037","pert_iname":"BRD-K44802037","canonical_smiles":"COCC(=O)N1CC[C@@]2(CC1)CN[C@@H](CO)c1c2c2ccc(OC)cc2n1C","inchi_key":"AKVLHWMHTBRAST-INIZCTEOSA-N","NameAliasMer":"BRD-K44802037","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44802959","pert_iname":"BRD-K44802959","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(C(=O)Cc3ccccc3)c3ccccc23)N1C(=O)c1cccc(F)c1","inchi_key":"IRGPAELJLNMAJN-OYRHQHFDSA-N","NameAliasMer":"BRD-K44802959","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K45216862","pert_iname":"BRD-K45216862","canonical_smiles":"Brc1cccc2sc(NC(=O)c3ccc4OCCOc4c3)nc12","inchi_key":"MWMPSWOBEJCOBM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"7202911","chembl_id":"CHEMBL1891751","molregno":1232322,"PubChem_ID":7202911,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K45216862","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45217009","pert_iname":"BRD-K45217009","canonical_smiles":"COc1ccc(CN2C[C@]3(CN(C3)C(=O)c3ccccc3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)cc1","inchi_key":"YLGFRUMMMRQJOB-SANMLTNESA-N","NameAliasMer":"BRD-K45217009","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K45252909","pert_iname":"BRD-K45252909","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H]2CNC[C@H]1N2C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"NPXTWBJZYGZKSG-JOBHKAQDSA-N","NameAliasMer":"BRD-K45252909","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K45258986","pert_iname":"BRD-K45258986","canonical_smiles":"CCCN(C)C[C@H]1Oc2cc(C#Cc3cccc(OC)c3)ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"BMTZFXAWOLTARL-IPVFLDMMSA-N","NameAliasMer":"BRD-K45258986","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45265806","pert_iname":"BRD-K45265806","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"PCQGWFREXHAZIT-RXYILKCJSA-N","NameAliasMer":"BRD-K45265806","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K45295352","pert_iname":"BRD-K45295352","canonical_smiles":"CC(C)NC(=O)N1[C@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"GQNJFXBZXQABNJ-ZCNNSNEGSA-N","NameAliasMer":"BRD-K45295352","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45307260","pert_iname":"BRD-K45307260","canonical_smiles":"COc1ccc2c3c([C@H](CO)NC[C@]33CN(Cc4ccccc4F)C3)n(C)c2c1","inchi_key":"LTQJZRUSRGGTNM-IBGZPJMESA-N","is_touchstone":0,"pubchem_cid":"60190446","NameAliasMer":"BRD-K45307260","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45307499","pert_iname":"BRD-K45307499","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3N(C)CCOc3c2)OCc4cnnn4CCCC1=O","inchi_key":"OKVDUKBBVHEMKE-RNHFSVANSA-N","NameAliasMer":"BRD-K45307499","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K45319854","pert_iname":"BRD-K45319854","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N(C(=O)Cc2ccncc2)[C@@H]1C#N","inchi_key":"QYAAHEQVWPVPBC-OYRHQHFDSA-N","NameAliasMer":"BRD-K45319854","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45322187","pert_iname":"BRD-K45322187","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(Cc1ccccc1)CC2=O","inchi_key":"XSDFHOHDMKHWQT-SLQPCKNISA-N","is_touchstone":0,"pubchem_cid":"60191128","NameAliasMer":"BRD-K45322187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45327589","pert_iname":"BRD-K45327589","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(CC3CCOCC3)C[C@@H]12","inchi_key":"HTOXPRASVGCNJV-ZGIBFIJWSA-N","NameAliasMer":"BRD-K45327589","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45333259","pert_iname":"BRD-K45333259","canonical_smiles":"CCCNC(=O)N1C[C@]2(CN(C2)C(=O)CN(C)C)c2c([C@@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"WSPIMEQWJCZEBF-IBGZPJMESA-N","NameAliasMer":"BRD-K45333259","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45336346","pert_iname":"BRD-K45336346","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"ZQAIRSWGSLNDJM-PNLZDCPESA-N","NameAliasMer":"BRD-K45336346","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45339826","pert_iname":"BRD-K45339826","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"IBBRHRMMLVXSHB-WCJKSRRJSA-N","NameAliasMer":"BRD-K45339826","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45340761","pert_iname":"BRD-K45340761","canonical_smiles":"CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1ccccc1F)C(=O)NCc1ccccn1","inchi_key":"CHKDYTPBRLZLPJ-GIEABIOQSA-N","NameAliasMer":"BRD-K45340761","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45347683","pert_iname":"BRD-K45347683","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)c1ccc(F)cc1","inchi_key":"HTJGGCMAZSVROT-BKFWDETESA-N","NameAliasMer":"BRD-K45347683","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45355657","pert_iname":"BRD-K45355657","canonical_smiles":"OCCNc1nc(Nc2ccccc2O)nc(n1)N3CCCC3","inchi_key":"HPGFONOOSSVFJJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"23648024","chembl_id":"CHEMBL236483","molregno":398899,"PubChem_ID":23648024,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K45355657","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45355730","pert_iname":"BRD-K45355730","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1O[C@@H](CO)[C@@H](NC(=O)Nc2ccccc2F)C=C1","inchi_key":"ZHYLMLAAZLDJNG-WBAXXEDZSA-N","NameAliasMer":"BRD-K45355730","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45358679","pert_iname":"BRD-K45358679","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)-c2ccccc2)CC[C@@H]1NC(=O)Cc1ccccn1","inchi_key":"HKZRXKNGDCOEMV-RZUBCFFCSA-N","NameAliasMer":"BRD-K45358679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45358881","pert_iname":"BRD-K45358881","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2S(=O)(=O)c1ccccc1F)-c1ccccc1F","inchi_key":"GIZIALDZCCRAES-OUPRXKBMSA-N","NameAliasMer":"BRD-K45358881","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45371861","pert_iname":"BRD-K45371861","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N([C@@H]1C#N)S(=O)(=O)c1cccc(F)c1","inchi_key":"CRECGCTYSBAAAJ-BWXOOPFESA-N","NameAliasMer":"BRD-K45371861","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45375659","pert_iname":"BRD-K45375659","canonical_smiles":"O[C@H]1CN[C@@H]2CC[C@H](CC(=O)NCc3ccc4OCOc4c3)O[C@H]2COC1","inchi_key":"YFRMSEXFMHDWES-BORJPKMPSA-N","NameAliasMer":"BRD-K45375659","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45383235","pert_iname":"BRD-K45383235","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@H](CC(=O)NCc3cccc(F)c3)CC[C@@H]2N(Cc2ccc(Cl)cc2)C1","inchi_key":"KQYUNFJNSHJWKC-NEWJYFPISA-N","is_touchstone":0,"pubchem_cid":"54658782","chembl_id":"CHEMBL2357805","molregno":1534994,"PubChem_ID":54658782,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K45383235","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45383509","pert_iname":"BRD-K45383509","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(nn2)C2CCCCC2)O[C@@H]1CO","inchi_key":"HBWIVVUPODMQBV-NNMXDRDESA-N","NameAliasMer":"BRD-K45383509","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45386827","pert_iname":"BRD-K45386827","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2cc(ccc2S1(=O)=O)c3ccc(F)cc3","inchi_key":"RACODSLPTPSRLF-CKJXQJPGSA-N","is_touchstone":0,"pubchem_cid":"54624404","NameAliasMer":"BRD-K45386827","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45392462","pert_iname":"BRD-K45392462","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CN(C3)C(C)=O)C(=O)c3ccncc3)n(C)c2c1","inchi_key":"LRICTGYJZSQIRK-HXUWFJFHSA-N","NameAliasMer":"BRD-K45392462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45409613","pert_iname":"BRD-K45409613","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)[C@@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-IXXBJLTKSA-N","NameAliasMer":"BRD-K45409613","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45429601","pert_iname":"BRD-K45429601","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)Nc3cccc(Cl)c3)c3ccccc23)N1C(=O)c1ccncc1","inchi_key":"CCCMDIPFDONFPS-BHDDXSALSA-N","NameAliasMer":"BRD-K45429601","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45431864","pert_iname":"BRD-K45431864","canonical_smiles":"COc1cccc(c1)C(=O)Nc1ccc2OC[C@H]3O[C@H](CC(=O)NCCCN4CCOCC4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"ADKYEMYUARXISC-DKRHUIDYSA-N","NameAliasMer":"BRD-K45431864","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K45680746","pert_iname":"BRD-K45680746","canonical_smiles":"COc1cccc(c1)-c1ccc2N[C@@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)c1cnccn1","inchi_key":"GMDSXMKSKJEZHK-YFXJRYMSSA-N","NameAliasMer":"BRD-K45680746","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K45690206","pert_iname":"BRD-K45690206","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"UVSCGJDGVAXROK-RIKJNLPISA-N","NameAliasMer":"BRD-K45690206","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K45699165","pert_iname":"BRD-K45699165","canonical_smiles":"COc1cccc(c1)c2ccc3c(O[C@H](CN(C)C(=O)C4CCOCC4)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c2","inchi_key":"HDWGWTYDTDHGLT-BVFVYWQFSA-N","NameAliasMer":"BRD-K45699165","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K45711268","pert_iname":"BRD-K45711268","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)C=C[C@H]1NC(=O)c1cnccn1","inchi_key":"USGDOGGJJOICMT-MQSCRBSSSA-N","NameAliasMer":"BRD-K45711268","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K45735142","pert_iname":"BRD-K45735142","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"DSHPDBIZJLDJKA-KHCICDEESA-N","is_touchstone":0,"pubchem_cid":"44505046","NameAliasMer":"BRD-K45735142","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45740917","pert_iname":"BRD-K45740917","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCCOc3c2)OCc4cnnn4CCCC1=O","inchi_key":"KKGFASYBCNAVFA-GLDPYIMESA-N","NameAliasMer":"BRD-K45740917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45745416","pert_iname":"BRD-K45745416","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"NRKUZRFIJSCRHL-SWYRRKHMSA-N","NameAliasMer":"BRD-K45745416","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K45787391","pert_iname":"BRD-K45787391","canonical_smiles":"CNC[C@@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)c3cccc(c3)C(=O)N(C)C","inchi_key":"JOFZJSROTWODFL-XFQAVAEZSA-N","NameAliasMer":"BRD-K45787391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45788890","pert_iname":"BRD-K45788890","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"BKRQCUCZQROLSQ-IEGUWTFLSA-N","NameAliasMer":"BRD-K45788890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45794109","pert_iname":"BRD-K45794109","canonical_smiles":"CC(C)C#Cc1ccc2c(O[C@@H](CN(C)C(=O)c3ccncc3)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"YTUJKVHLLCOJEP-REHUZNOOSA-N","NameAliasMer":"BRD-K45794109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45803728","pert_iname":"BRD-K45803728","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc3ncc(C#CC4(O)CCCC4)cc3C1=O","inchi_key":"UQYDBQHFUBHFMT-TYBLODHISA-N","NameAliasMer":"BRD-K45803728","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45807461","pert_iname":"BRD-K45807461","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)c1cnccn1)c1ccc(cc1)C#CC1CC1","inchi_key":"VCUIMTGMOAETOU-RZUBCFFCSA-N","NameAliasMer":"BRD-K45807461","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45835269","pert_iname":"BRD-K45835269","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"PRDAOTFPZPBVJB-UMQWNRPGSA-N","NameAliasMer":"BRD-K45835269","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45842176","pert_iname":"BRD-K45842176","canonical_smiles":"COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5cccc(c5)N6CCOC6=O)c7ccccc73","inchi_key":"HMSQNPMOULJFRY-VPNVGQJSSA-N","is_touchstone":0,"pubchem_cid":"44511205","NameAliasMer":"BRD-K45842176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45845523","pert_iname":"BRD-K45845523","canonical_smiles":"COc1ccc(CC(O)=O)c(OC)c1","inchi_key":"ZFXFMGARFHRTTO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"350555","NameAliasMer":"BRD-K45845523","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45845536","pert_iname":"BRD-K45845536","canonical_smiles":"COCC(=O)N1C[C@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#CC(C)C","inchi_key":"FLDRYXIAOMUSHG-UEXGIBASSA-N","is_touchstone":0,"pubchem_cid":"60186644","NameAliasMer":"BRD-K45845536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45850369","pert_iname":"BRD-K45850369","canonical_smiles":"CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"JAWXPOQCFIAERV-DBXWQHBBSA-N","NameAliasMer":"BRD-K45850369","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45850755","pert_iname":"BRD-K45850755","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@@H](CC(=O)N(C)C[C@@H]1O2)c1ccccc1)C#N","inchi_key":"DIIJYNJFSHJSFY-OSNGURLVSA-N","NameAliasMer":"BRD-K45850755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45853100","pert_iname":"BRD-K45853100","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)Cc1cccnc1)c1ccc(cc1)C1=CCCCC1","inchi_key":"YYSUXJFSBKSHET-PPJWLVRDSA-N","is_touchstone":0,"pubchem_cid":"60191156","NameAliasMer":"BRD-K45853100","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45853775","pert_iname":"BRD-K45853775","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"QUGGTUJVTWBVOW-PNLZDCPESA-N","NameAliasMer":"BRD-K45853775","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45861923","pert_iname":"BRD-K45861923","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CCCCN12)C(=O)CN1CCOCC1)c1ccc(Br)cc1","inchi_key":"KXKKPFBBPZKNMX-ZJOUEHCJSA-N","NameAliasMer":"BRD-K45861923","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45882653","pert_iname":"BRD-K45882653","canonical_smiles":"CNC[C@@H]1OCc2cnnn2CCCC(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"FOLOUAULJSJVDY-NFAWXSAZSA-N","NameAliasMer":"BRD-K45882653","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45883686","pert_iname":"BRD-K45883686","canonical_smiles":"CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1ccncc1)C(=O)NCc1ccncc1","inchi_key":"VKWMOKPZZRMWDJ-KSTXALNGSA-N","NameAliasMer":"BRD-K45883686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45887240","pert_iname":"BRD-K45887240","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(O)=O)O[C@H]2COc2ccc(NS(=O)(=O)c3ccccc3C)cc2C1=O","inchi_key":"RXPZKEATMSRBBD-HQRMLTQVSA-N","NameAliasMer":"BRD-K45887240","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45888106","pert_iname":"BRD-K45888106","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N","inchi_key":"ARXXSDYOSSAWCH-QMMLZNLJSA-N","NameAliasMer":"BRD-K45888106","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45889441","pert_iname":"BRD-K45889441","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(CCCCN12)C(=O)NC1CCCC1)c1ccc(cc1)-c1cccnc1","inchi_key":"RPTGGNGSRVNLFR-GVAUOCQISA-N","NameAliasMer":"BRD-K45889441","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45891353","pert_iname":"BRD-K45891353","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@@H]12)C(=O)Cc1ccncc1","inchi_key":"GNCMCFQFNIRUHR-GKRYNVPLSA-N","NameAliasMer":"BRD-K45891353","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45892018","pert_iname":"BRD-K45892018","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"YEGLVGBFCXLPBD-WZOHSFFVSA-N","NameAliasMer":"BRD-K45892018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45895591","pert_iname":"BRD-K45895591","canonical_smiles":"CCOC(=O)N1CCC(CC1)NC(=O)c2ccc3SCCN(Cc4ccc(F)cc4)c3c2","inchi_key":"BWDIIPBAILAAOX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"9550235","chembl_id":"CHEMBL1458940","molregno":882824,"PubChem_ID":9550235,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K45895591","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45907733","pert_iname":"BRD-K45907733","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CNCC(=O)N12)c1ccc(Br)cc1","inchi_key":"CPZPDKPINUWRBY-LOWVWBTDSA-N","NameAliasMer":"BRD-K45907733","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45919129","pert_iname":"BRD-K45919129","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO","inchi_key":"ZNMNRMGCWQWZTD-QWFCFKBJSA-N","NameAliasMer":"BRD-K45919129","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45924279","pert_iname":"BRD-K45924279","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"JZXYXAGICCVVHG-FBILRYNDSA-N","NameAliasMer":"BRD-K45924279","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45929778","pert_iname":"BRD-K45929778","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@H](CC(=O)N(C)C[C@@H]1O2)c1ccccc1)C#N","inchi_key":"DIIJYNJFSHJSFY-AYEHBTSNSA-N","NameAliasMer":"BRD-K45929778","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45932120","pert_iname":"BRD-K45932120","canonical_smiles":"OC[C@@H]1[C@@H]([C@H](C#N)N1S(=O)(=O)c1ccccc1)c1ccc(cc1)C1=CCCCC1","inchi_key":"POAXSVANNSAIAV-YTFSRNRJSA-N","NameAliasMer":"BRD-K45932120","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45937204","pert_iname":"BRD-K45937204","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCc3cnnn3CCCC1=O","inchi_key":"MESWQEBVROHANN-WOIUINJBSA-N","NameAliasMer":"BRD-K45937204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45937240","pert_iname":"BRD-K45937240","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"JGNQIWALOVNPJK-KHCICDEESA-N","is_touchstone":0,"pubchem_cid":"54628989","NameAliasMer":"BRD-K45937240","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45941745","pert_iname":"BRD-K45941745","canonical_smiles":"COc1ccccc1C#Cc2cnc3O[C@@H](CN(C)S(=O)(=O)c4cn(C)cn4)[C@H](C)CN([C@H](C)CO)C(=O)c3c2","inchi_key":"RZEXHRSKTOKTQU-FHAGJXEFSA-N","NameAliasMer":"BRD-K45941745","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45949967","pert_iname":"BRD-K45949967","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"AMJJCKBOWHOXQT-PMAPCBKXSA-N","NameAliasMer":"BRD-K45949967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45955794","pert_iname":"BRD-K45955794","canonical_smiles":"CCCNC(=O)N1[C@@H](CO)[C@@H]2[C@H]1CN(C(=O)c1cccnc1)c1ccccc21","inchi_key":"XMFLVCCSIKQMGD-QYZOEREBSA-N","NameAliasMer":"BRD-K45955794","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45956042","pert_iname":"BRD-K45956042","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)Cc1cccnc1)c1ccc(cc1)C#CC1CCCCC1","inchi_key":"LTPPVAHCAPZBBO-SKVJQKLOSA-N","NameAliasMer":"BRD-K45956042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45966720","pert_iname":"BRD-K45966720","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(C(=O)Nc3ccc(Cl)cc3)c3ccccc23)N1C(=O)C1CC1","inchi_key":"GOAOGPBEIKPTBG-AQNXPRMDSA-N","NameAliasMer":"BRD-K45966720","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45986013","pert_iname":"BRD-K45986013","canonical_smiles":"CCS(=O)(=O)N1C[C@@]2(C1)CN([C@@H](CO)c1[nH]c3cc(OC)ccc3c21)C(=O)Nc1c(C)noc1C","inchi_key":"DXDVJROCPRKFRC-SFHVURJKSA-N","NameAliasMer":"BRD-K45986013","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45998529","pert_iname":"BRD-K45998529","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)C(F)(F)F)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VUGFGKFGZUURHO-YHGPEZAFSA-N","NameAliasMer":"BRD-K45998529","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46003436","pert_iname":"BRD-K46003436","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cc(F)ccc2F)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34","inchi_key":"ZUHKGHKDCFDVCR-ISSPKVJFSA-N","NameAliasMer":"BRD-K46003436","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46004847","pert_iname":"BRD-K46004847","canonical_smiles":"COCC(=O)N(C)C[C@H]1[C@@H]([C@H](CO)N1C(C)=O)c1ccc(cc1)-c1ccccc1","inchi_key":"CBLKVIXJSSEHMU-FUDKSRODSA-N","NameAliasMer":"BRD-K46004847","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46005840","pert_iname":"BRD-K46005840","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@@H](C)N(C)C[C@H]1C","inchi_key":"VMCYUUKPCWGJCJ-DNVFCKCGSA-N","NameAliasMer":"BRD-K46005840","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46017542","pert_iname":"BRD-K46017542","canonical_smiles":"CCOc1ccc(CCNC(=O)c2ccc(Oc3ccccc3)cc2)cc1OCC","inchi_key":"FUDUOOSWCQXIFI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138107","NameAliasMer":"BRD-K46017542","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46017924","pert_iname":"BRD-K46017924","canonical_smiles":"C[C@@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1N2C)c1ccccc1","inchi_key":"XOPHINQZQCNQKH-UAZIBMMXSA-N","NameAliasMer":"BRD-K46017924","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46028776","pert_iname":"BRD-K46028776","canonical_smiles":"CCC(=O)N1[C@@H](CO)[C@@H]2[C@H]1CN(c1ccccc21)S(=O)(=O)c1ccccc1C","inchi_key":"JZJDAFMFJLEAEU-LQWHRVPQSA-N","NameAliasMer":"BRD-K46028776","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46033477","pert_iname":"BRD-K46033477","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@@H](C)CO)nn3","inchi_key":"AWVASGRLDZTAAI-SPEDKVCISA-N","NameAliasMer":"BRD-K46033477","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46040098","pert_iname":"BRD-K46040098","canonical_smiles":"COc1cccc(CNC(=O)C[C@@H]2CC[C@@H](NC(C)=O)[C@@H](CO)O2)c1","inchi_key":"QHWKOKDSIMAAGX-GVDBMIGSSA-N","NameAliasMer":"BRD-K46040098","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46044238","pert_iname":"BRD-K46044238","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C)C[C@]33CCN(CC3)C(=O)NC(C)C)n(C)c2c1","inchi_key":"GPILBLPXWOLSJY-IBGZPJMESA-N","NameAliasMer":"BRD-K46044238","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46047563","pert_iname":"BRD-K46047563","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O","inchi_key":"HICHWNNNCJDVID-LDIMMVFUSA-N","is_touchstone":0,"pubchem_cid":"54615120","NameAliasMer":"BRD-K46047563","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46065939","pert_iname":"BRD-K46065939","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(c2)-c2ccncc2)O1","inchi_key":"IQZRHVPMCXNVFS-WPJHEWCLSA-N","NameAliasMer":"BRD-K46065939","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46080444","pert_iname":"BRD-K46080444","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"SUHZFPHQAJGSMY-VYUAFQCHSA-N","NameAliasMer":"BRD-K46080444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46088987","pert_iname":"BRD-K46088987","canonical_smiles":"OC[C@H]1[C@H]([C@H](C#N)N1C(=O)Cc1ccncc1)c1ccc(cc1)C#Cc1ccc(F)cc1","inchi_key":"BPOGNEBUOZNYSO-GNKBHMEESA-N","is_touchstone":0,"pubchem_cid":"54650090","NameAliasMer":"BRD-K46088987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46092809","pert_iname":"BRD-K46092809","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)Nc3ccccc3F)c3ccccc23)N1C(=O)Cc1cccnc1","inchi_key":"DCPQWCYFROYRQR-WPFOTENUSA-N","NameAliasMer":"BRD-K46092809","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46096244","pert_iname":"BRD-K46096244","canonical_smiles":"CN(C)Cc1cn(CC[C@H]2CC[C@H](NC(=O)Cc3cccnc3)[C@@H](CO)O2)nn1","inchi_key":"NKPFHNDONDWVBL-CEXWTWQISA-N","NameAliasMer":"BRD-K46096244","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46098747","pert_iname":"BRD-K46098747","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)N(C)C","inchi_key":"OKIGVZMNGZVCJM-QXFFIUSXSA-N","NameAliasMer":"BRD-K46098747","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K46709181","pert_iname":"BRD-K46709181","canonical_smiles":"CC(C)c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CC3)[C@H](CO)O2)nn1","inchi_key":"TWVDNKQJDYICCW-FMKPAKJESA-N","NameAliasMer":"BRD-K46709181","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46714753","pert_iname":"BRD-K46714753","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC(F)(F)F)C=C[C@@H]1NC(=O)CC1CC1","inchi_key":"QQIOQVYYWJVUEN-GRYCIOLGSA-N","NameAliasMer":"BRD-K46714753","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46718584","pert_iname":"BRD-K46718584","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccn2)Oc3ncc(cc3C1=O)c4ccc(F)cc4","inchi_key":"ZMBSZSRZHSICHB-CEYNDMKZSA-N","NameAliasMer":"BRD-K46718584","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46730958","pert_iname":"BRD-K46730958","canonical_smiles":"COc1ccc(C[C@@H]2CCn3cc(COC[C@H](CC(C)C)NC2=O)nn3)cc1","inchi_key":"XBRFMSFVCPUMGC-ROUUACIJSA-N","NameAliasMer":"BRD-K46730958","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46732958","pert_iname":"BRD-K46732958","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCc3ccc4OCOc4c3)O[C@@H]2COc2ccc(NC(=O)c3ccccc3F)cc2C1=O","inchi_key":"GPWYEVCXUJXIOI-WQHXYCOISA-N","NameAliasMer":"BRD-K46732958","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46734661","pert_iname":"BRD-K46734661","canonical_smiles":"COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1","inchi_key":"QVBIDJFZXMTPPC-ZRCAFCQKSA-N","NameAliasMer":"BRD-K46734661","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46746423","pert_iname":"BRD-K46746423","canonical_smiles":"COc1cccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)c5cccs5)cc4C(=O)N3C)O2)c1","inchi_key":"DZYZVJKKUJSUJU-QQKQFIJSSA-N","NameAliasMer":"BRD-K46746423","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46746428","pert_iname":"BRD-K46746428","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CCN(Cc4cc(F)ccc4F)CC3)n(C)c2c1","inchi_key":"MMMDBRZAUZWGES-OAQYLSRUSA-N","NameAliasMer":"BRD-K46746428","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46751125","pert_iname":"BRD-K46751125","canonical_smiles":"COc1ccc(cc1)-c1ccc2[C@H]3[C@@H](Cn2c1=O)[C@H](CO)[C@H](N3S(C)(=O)=O)C(=O)NC1CCC1","inchi_key":"MYJOCAZVFWJZEW-MPJJRAAHSA-N","NameAliasMer":"BRD-K46751125","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46760727","pert_iname":"BRD-K46760727","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4ncc(Br)cc4C1=O","inchi_key":"KKXMOCLEUFUTQS-BVFVYWQFSA-N","is_touchstone":0,"pubchem_cid":"46904257","chembl_id":"CHEMBL1869767","molregno":1210338,"PubChem_ID":46904257,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K46760727","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46766834","pert_iname":"BRD-K46766834","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N([C@H]1C#N)C(=O)c1cccc(F)c1","inchi_key":"DGEMMPDKDCWCNC-BHDDXSALSA-N","NameAliasMer":"BRD-K46766834","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46769156","pert_iname":"BRD-K46769156","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)NC4CCCCC4)cc3CC(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"VLYSFBPSHIXFSY-IQLGONJTSA-N","NameAliasMer":"BRD-K46769156","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46774516","pert_iname":"BRD-K46774516","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)c1cnccn1)c1ccc(cc1)C#CC1CC1","inchi_key":"VCUIMTGMOAETOU-ONTIZHBOSA-N","NameAliasMer":"BRD-K46774516","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46791751","pert_iname":"BRD-K46791751","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(F)cc2)Oc3ncc(C#CCN(C)C)cc3C1=O","inchi_key":"ONQMEPPIAFCLFG-OHUGHZGNSA-N","is_touchstone":0,"pubchem_cid":"54626159","NameAliasMer":"BRD-K46791751","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46792957","pert_iname":"BRD-K46792957","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C","inchi_key":"CQZVRHUHRGDROH-TWOQFEAHSA-N","NameAliasMer":"BRD-K46792957","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46796516","pert_iname":"BRD-K46796516","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)C=C[C@@H]1NC(=O)Nc1cc(F)ccc1F","inchi_key":"VZUMNNKKGVSTKF-WJPUGNRLSA-N","NameAliasMer":"BRD-K46796516","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46807184","pert_iname":"BRD-K46807184","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"DTQFALQSFDATTM-LLGFUMIMSA-N","NameAliasMer":"BRD-K46807184","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46808525","pert_iname":"BRD-K46808525","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@@H]1[C@H]2CN(Cc3cccc(F)c3)C[C@@H]1N2","inchi_key":"KQECXYVMHINSBB-YXFZHOHLSA-N","NameAliasMer":"BRD-K46808525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46810582","pert_iname":"BRD-K46810582","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@@H]2COc2ccc(NC(=O)c3cscn3)cc2C1=O","inchi_key":"LHGVLKOLCXFJRT-VXWZWFMZSA-N","NameAliasMer":"BRD-K46810582","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46811723","pert_iname":"BRD-K46811723","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)C1CCOCC1)c1ccc(cc1)-c1cccnc1","inchi_key":"WGGOFDUSRSVELN-XPNTWCBSSA-N","NameAliasMer":"BRD-K46811723","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46814258","pert_iname":"BRD-K46814258","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3CC1=O","inchi_key":"STCNQGKHPZHYJD-XIWHWFKQSA-N","is_touchstone":0,"pubchem_cid":"44506924","chembl_id":"CHEMBL2141022","molregno":1412973,"PubChem_ID":44506924,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K46814258","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46815185","pert_iname":"BRD-K46815185","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N(C(=O)c2cnccn2)C11CN(C1)C(C)=O","inchi_key":"RHDDCWUFKHLUPH-YIYNPQHWSA-N","NameAliasMer":"BRD-K46815185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46815273","pert_iname":"BRD-K46815273","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(Cc4nccs4)C[C@]33CCN(CC4CCCC4)CC3)n(C)c2c1","inchi_key":"UGBPHJATYLNCTN-XMMPIXPASA-N","NameAliasMer":"BRD-K46815273","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46836114","pert_iname":"BRD-K46836114","canonical_smiles":"Oc1ccc(cc1)c2cc(=O)c3cc(O)ccc3o2","inchi_key":"FFULTBKXWHYHFQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"182362","chembl_id":"CHEMBL484663","molregno":484696,"PubChem_ID":182362,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K46836114","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46842958","pert_iname":"BRD-K46842958","canonical_smiles":"COC(=O)c1ccc(CN2C[C@@H]3[C@@H]([C@@H](CO)N3C(=O)C2)c2ccc(cc2)-c2cccnc2)cc1","inchi_key":"UKHLHKFXXKIOBA-MZKUHISZSA-N","NameAliasMer":"BRD-K46842958","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46849403","pert_iname":"BRD-K46849403","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)CCN4CCOCC4)cc3C1=O","inchi_key":"MBYSPZBDJUJKKO-GGJMMHKRSA-N","NameAliasMer":"BRD-K46849403","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46849651","pert_iname":"BRD-K46849651","canonical_smiles":"CCCC#Cc1cnc2O[C@H](CN(C)C(=O)CCN3CCCCC3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"VKSOWNIUNHUMMN-SGIRGMQISA-N","NameAliasMer":"BRD-K46849651","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46869836","pert_iname":"BRD-K46869836","canonical_smiles":"C[C@H]1CN(CCN1S(=O)(=O)c2c(F)cccc2F)S(=O)(=O)c3ccc4OCCOc4c3","inchi_key":"LPMSEYYMXZLHBX-ZDUSSCGKSA-N","is_touchstone":0,"pubchem_cid":"25243736","chembl_id":"CHEMBL1088747","molregno":620386,"PubChem_ID":25243736,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K46869836","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46911271","pert_iname":"BRD-K46911271","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C1=O","inchi_key":"YNYUVEOCZHZCOQ-QZTZHPFYSA-N","NameAliasMer":"BRD-K46911271","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46920162","pert_iname":"BRD-K46920162","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34","inchi_key":"QUFPSNAFNYGAMM-WFHOOFKDSA-N","NameAliasMer":"BRD-K46920162","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46922721","pert_iname":"BRD-K46922721","canonical_smiles":"CCCN1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]12)C(=O)OC","inchi_key":"XIODHUUFDRNNKZ-ONIAQPFYSA-N","NameAliasMer":"BRD-K46922721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46932228","pert_iname":"BRD-K46932228","canonical_smiles":"CCC(=O)N(C)C[C@@H]1[C@H]([C@H](CO)N1C(=O)NC(C)C)c1ccc(cc1)C=CC","inchi_key":"YDHFMTCRVQBOGL-UUOKDLFSSA-N","NameAliasMer":"BRD-K46932228","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46936109","pert_iname":"BRD-K46936109","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"ZXOCSHLRVHMIRD-UMEGOILYSA-N","is_touchstone":0,"pubchem_cid":"54630794","chembl_id":"CHEMBL2142739","molregno":1414690,"PubChem_ID":54630794,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K46936109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46943684","pert_iname":"BRD-K46943684","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CCCCN12)C(=O)NC1CCCC1)c1ccc(cc1)-c1cccnc1","inchi_key":"RPTGGNGSRVNLFR-SDHSZQHLSA-N","NameAliasMer":"BRD-K46943684","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46959535","pert_iname":"BRD-K46959535","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)NC(C)C","inchi_key":"AEHXNEHGWHBDEN-WOVHNISZSA-N","NameAliasMer":"BRD-K46959535","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46961308","pert_iname":"BRD-K46961308","canonical_smiles":"COc1cccc2cc(oc12)c3nnc(SCC(=O)Nc4cccc(Br)c4)n3C","inchi_key":"QKMRPUGGVGPGNB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1262839","NameAliasMer":"BRD-K46961308","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46965430","pert_iname":"BRD-K46965430","canonical_smiles":"CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccncc2)O1","inchi_key":"MKIQWJGRPCGZSV-TVFCKZIOSA-N","NameAliasMer":"BRD-K46965430","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46980879","pert_iname":"BRD-K46980879","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2OC[C@H](C)NC[C@@H]1C","inchi_key":"NZYQBFQVYSNMPI-YHGPEZAFSA-N","NameAliasMer":"BRD-K46980879","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46989099","pert_iname":"BRD-K46989099","canonical_smiles":"COc1ccc(cc1)C(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)NCC4CC4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"IGRBOWQNYYEHHT-RSEQLOHWSA-N","NameAliasMer":"BRD-K46989099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46998548","pert_iname":"BRD-K46998548","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CN(C1)C(=O)c1ccccc1F)C(=O)Nc1ccc(F)cc1","inchi_key":"ZECSINWKGOCVAW-DEOSSOPVSA-N","NameAliasMer":"BRD-K46998548","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46999092","pert_iname":"BRD-K46999092","canonical_smiles":"COc1cccc(c1)-c1ccc2N[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)S(=O)(=O)c1ccccc1C","inchi_key":"RRFOQXNARJTCOZ-NZJKTDFXSA-N","NameAliasMer":"BRD-K46999092","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47002284","pert_iname":"BRD-K47002284","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2COc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C1=O","inchi_key":"ZIFILFAABSOBLR-JPZGVGIDSA-N","NameAliasMer":"BRD-K47002284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47006988","pert_iname":"BRD-K47006988","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"HIWUQZOVKTUVHW-IEOSBIPESA-N","NameAliasMer":"BRD-K47006988","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47014407","pert_iname":"BRD-K47014407","canonical_smiles":"OC[C@@H]1Nc2ccc(Br)cc2[C@H]2[C@@H]1CCN2C(=O)c1ccccc1F","inchi_key":"FVYMDQNVOKPIEP-JEBQAFNWSA-N","NameAliasMer":"BRD-K47014407","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47018052","pert_iname":"BRD-K47018052","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)CCN2CCCCC2)CC[C@@H]1NS(=O)(=O)c1cccc(Cl)c1","inchi_key":"QYROUQDLUMQXKE-SESVDKBCSA-N","NameAliasMer":"BRD-K47018052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47020544","pert_iname":"BRD-K47020544","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cccnc2)Oc3cc(C#CC4(O)CCCC4)ccc3S1(=O)=O","inchi_key":"WKIFXSCDZKRENS-STWLZBDKSA-N","NameAliasMer":"BRD-K47020544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47024121","pert_iname":"BRD-K47024121","canonical_smiles":"COc1ccccc1C(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)NCCc4ccncc4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"PQVOHAVDCPBJEV-ULNCZQIZSA-N","NameAliasMer":"BRD-K47024121","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47029744","pert_iname":"BRD-K47029744","canonical_smiles":"OC[C@H]1[C@H]([C@@H](C#N)N1S(=O)(=O)c1ccc(F)cc1)c1ccccc1","inchi_key":"LIAUQGYQVCFFMZ-IKGGRYGDSA-N","NameAliasMer":"BRD-K47029744","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47031124","pert_iname":"BRD-K47031124","canonical_smiles":"CCCC#Cc1cnc2O[C@H](CN(C)C(=O)CCN3CCCCC3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"VKSOWNIUNHUMMN-WRALFONMSA-N","NameAliasMer":"BRD-K47031124","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47033137","pert_iname":"BRD-K47033137","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1CCCCN2[C@@H](CO)[C@H]([C@H]2C1)c1ccc(cc1)C=CC","inchi_key":"YCMWBXHYJYTYML-QTGVXFKFSA-N","NameAliasMer":"BRD-K47033137","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47036878","pert_iname":"BRD-K47036878","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"ICBPOKCISFMJKJ-PMAPCBKXSA-N","NameAliasMer":"BRD-K47036878","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47214596","pert_iname":"BRD-K47214596","canonical_smiles":"CC(C)NC(=O)NCC[C@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1","inchi_key":"JVYCUASVIANWPE-FGTMMUONSA-N","NameAliasMer":"BRD-K47214596","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47240178","pert_iname":"BRD-K47240178","canonical_smiles":"CO[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO","inchi_key":"OEVRCWMHWGKQED-STSQHVNTSA-N","NameAliasMer":"BRD-K47240178","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47272214","pert_iname":"BRD-K47272214","canonical_smiles":"COCC#Cc1ccc2c(O[C@H](CN(C)S(=O)(=O)c3ccc(OC)cc3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"NHORSMPXTAJMFN-OHUGHZGNSA-N","NameAliasMer":"BRD-K47272214","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47284302","pert_iname":"BRD-K47284302","canonical_smiles":"Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccccc3Cl)CC[C@@H]12","inchi_key":"JLFHHDVKVXKGLO-RLBLXZPPSA-N","NameAliasMer":"BRD-K47284302","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47295867","pert_iname":"BRD-K47295867","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C(=O)CCC(F)(F)F)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"NPRRWKGRZALGNG-PIXQIBFHSA-N","NameAliasMer":"BRD-K47295867","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47301880","pert_iname":"BRD-K47301880","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"YYAGCQUXHYGTOT-DUXAABNJSA-N","NameAliasMer":"BRD-K47301880","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47324077","pert_iname":"BRD-K47324077","canonical_smiles":"CC(=O)N1CCN(CC1)c2ccc(NCc3ccc(Br)o3)cc2","inchi_key":"GSCZKMPUXKZISH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142155","chembl_id":"CHEMBL1354816","molregno":778700,"PubChem_ID":44142155,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K47324077","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47327334","pert_iname":"BRD-K47327334","canonical_smiles":"CCCNC(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1ccccc1C","inchi_key":"FHCHSUYKGBLCHD-WKCHPHFGSA-N","NameAliasMer":"BRD-K47327334","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47342144","pert_iname":"BRD-K47342144","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H]2CN(Cc3ccccc3F)C[C@@H]1N2","inchi_key":"MMNQAUQQDWQNRV-OOSCYNTBSA-N","is_touchstone":0,"pubchem_cid":"60184882","NameAliasMer":"BRD-K47342144","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47366586","pert_iname":"BRD-K47366586","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1O[C@H](CO)[C@@H](NC(=O)Nc2c(C)noc2C)C=C1","inchi_key":"IXKFMJFBYVYICU-OWCLPIDISA-N","NameAliasMer":"BRD-K47366586","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47378397","pert_iname":"BRD-K47378397","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)S(=O)(=O)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"IGDQWSJWXZKUIQ-VCBZYWHSSA-N","NameAliasMer":"BRD-K47378397","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47396627","pert_iname":"BRD-K47396627","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"OANCONKVZGQSHB-CYNXIGLJSA-N","is_touchstone":0,"pubchem_cid":"54615043","NameAliasMer":"BRD-K47396627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47407883","pert_iname":"BRD-K47407883","canonical_smiles":"OC[C@@H]1[C@H]([C@@H](C#N)N1S(=O)(=O)c1ccccc1)c1ccc(cc1)C1=CCCCC1","inchi_key":"POAXSVANNSAIAV-ZLNRFVROSA-N","is_touchstone":0,"pubchem_cid":"54650007","NameAliasMer":"BRD-K47407883","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47419679","pert_iname":"BRD-K47419679","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3CC1=O","inchi_key":"SKCLKWXALHCSPG-BNJCFXFUSA-N","is_touchstone":0,"pubchem_cid":"54614400","NameAliasMer":"BRD-K47419679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47423282","pert_iname":"BRD-K47423282","canonical_smiles":"COc1cccc(c1)-c1ccc2[C@@H]3N[C@@H]([C@@H](CO)[C@@H]3Cn2c1=O)C(=O)NC1Cc2ccccc2C1","inchi_key":"CTULAYPPZYFJRD-LJCOXQHRSA-N","NameAliasMer":"BRD-K47423282","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47443018","pert_iname":"BRD-K47443018","canonical_smiles":"CN1CCCCN2[C@@H](CO)[C@H]([C@@H]2C1)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"DFXXWLCMZUFDSQ-FKBYEOEOSA-N","NameAliasMer":"BRD-K47443018","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47519681","pert_iname":"BRD-K47519681","canonical_smiles":"CN1[C@H](CO)[C@H]2CCN([C@H]2c2cc(Br)ccc12)C(=O)Nc1ccccc1F","inchi_key":"QTMRYFNHJBKWDN-UPRAQXHNSA-N","NameAliasMer":"BRD-K47519681","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47539505","pert_iname":"BRD-K47539505","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O","inchi_key":"ULMVXXWMSACXHE-UKDJSQQHSA-N","NameAliasMer":"BRD-K47539505","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47543154","pert_iname":"BRD-K47543154","canonical_smiles":"CN1C[C@@H]2[C@@H]([C@@H](CO)N2S(=O)(=O)c2ccccc2)c2ccccc12","inchi_key":"MGMULPPYCMIXAA-KURKYZTESA-N","NameAliasMer":"BRD-K47543154","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47570616","pert_iname":"BRD-K47570616","canonical_smiles":"CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1cccc(F)c1)C(=O)NCC(F)(F)F","inchi_key":"WZDAFVZLMKVKDS-QFGCMMRWSA-N","NameAliasMer":"BRD-K47570616","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47574438","pert_iname":"BRD-K47574438","canonical_smiles":"CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(O)=O)CC[C@@H]12","inchi_key":"DUBDZBJJIAHCBK-LPWJVIDDSA-N","NameAliasMer":"BRD-K47574438","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47630323","pert_iname":"BRD-K47630323","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"SUHZFPHQAJGSMY-XHHBKWMTSA-N","NameAliasMer":"BRD-K47630323","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47636083","pert_iname":"BRD-K47636083","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C1=O","inchi_key":"YKADZYQVAJPHMU-RDJYNFKMSA-N","is_touchstone":0,"pubchem_cid":"44619186","NameAliasMer":"BRD-K47636083","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47636932","pert_iname":"BRD-K47636932","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](C)CCCCO[C@H](CN(C)CC4CC4)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","inchi_key":"NRXGVPPIKRTMIX-YGEVIRGBSA-N","NameAliasMer":"BRD-K47636932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47647527","pert_iname":"BRD-K47647527","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc3ncc(C#CCN(C)C)cc3C1=O","inchi_key":"GDMNEEJFLGDCSP-KGVIQGDOSA-N","NameAliasMer":"BRD-K47647527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47662318","pert_iname":"BRD-K47662318","canonical_smiles":"CC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2CC1CC1)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"MTVJASOJIYMHQI-DHIUTWEWSA-N","NameAliasMer":"BRD-K47662318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47663354","pert_iname":"BRD-K47663354","canonical_smiles":"COc1ccccc1-c1ccc2[C@H]3[C@@H](Cn2c1=O)[C@H](CO)[C@H](N3C)C(=O)N1CCCCC1","inchi_key":"AZPGNHDLGJGRCW-LBVMUVSTSA-N","NameAliasMer":"BRD-K47663354","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47664103","pert_iname":"BRD-K47664103","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@@H]([C@H]1C(=O)NCCN1CCCC1)N2C(=O)c1ccccc1","inchi_key":"PKPWMBUSHHCIMQ-SQMBMXPBSA-N","NameAliasMer":"BRD-K47664103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47681666","pert_iname":"BRD-K47681666","canonical_smiles":"C[C@H](NC(=O)[C@@H]1N[C@H]2[C@H](Cn3c2ccc(C2=CCCC2)c3=O)[C@H]1CO)c1ccccc1","inchi_key":"DEERBQNZFWMEPS-OLHFQXMRSA-N","NameAliasMer":"BRD-K47681666","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47686040","pert_iname":"BRD-K47686040","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)S(=O)(=O)Cc1ccccc1)c1ccc(cc1)C#Cc1ccccc1","inchi_key":"FRCJHAJPTLPMOO-GTNKKZTPSA-N","NameAliasMer":"BRD-K47686040","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47686295","pert_iname":"BRD-K47686295","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1ccccc1","inchi_key":"YLLZUOSUTCBCJJ-KYPFXXDHSA-N","NameAliasMer":"BRD-K47686295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47686314","pert_iname":"BRD-K47686314","canonical_smiles":"CCN(C[C@H]1[C@@H]([C@H](CO)N1CC1CC1)c1ccc(cc1)C1=CCCCC1)C(C)=O","inchi_key":"XUTIJFUQYZOMGK-SDHOMARFSA-N","is_touchstone":0,"pubchem_cid":"54651261","NameAliasMer":"BRD-K47686314","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47691029","pert_iname":"BRD-K47691029","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1O[C@H](CO)[C@H](NC(=O)Nc2c(C)noc2C)C=C1","inchi_key":"IXKFMJFBYVYICU-ARFHVFGLSA-N","NameAliasMer":"BRD-K47691029","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47692589","pert_iname":"BRD-K47692589","canonical_smiles":"Cc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1ccc(cc1)C#N","inchi_key":"UWQXFKLBIAIWNL-YXFZHOHLSA-N","is_touchstone":0,"pubchem_cid":"60188272","NameAliasMer":"BRD-K47692589","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47695085","pert_iname":"BRD-K47695085","canonical_smiles":"O=C1CCc2cc(ccc2N1)S(=O)(=O)Nc1ccc2OCCOc2c1","inchi_key":"JPRSMOUDRVVIHR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138092","NameAliasMer":"BRD-K47695085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47703442","pert_iname":"BRD-K47703442","canonical_smiles":"FC(F)(F)c1cccc(NC(=O)CSc2nnc3c4ccccc4[nH]c3n2)c1","inchi_key":"PTOOAUVDXYMOSW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5286678","NameAliasMer":"BRD-K47703442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47709646","pert_iname":"BRD-K47709646","canonical_smiles":"CCCCC1CCC(CC1)c2ccc(cc2)C(=O)O","inchi_key":"BFZJIPFMDIHKKI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3104706","NameAliasMer":"BRD-K47709646","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47716724","pert_iname":"BRD-K47716724","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)c1ccccc1F)c1ccc(cc1)C#Cc1ccccc1","inchi_key":"JVSILEAOSOYGNI-OBDYRVMHSA-N","NameAliasMer":"BRD-K47716724","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47724214","pert_iname":"BRD-K47724214","canonical_smiles":"CCCN(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO)c3ccc(C#N)cc3","inchi_key":"MGOWLZBQMGKWLP-GLDPYIMESA-N","is_touchstone":0,"pubchem_cid":"54620005","NameAliasMer":"BRD-K47724214","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47731572","pert_iname":"BRD-K47731572","canonical_smiles":"CCOc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2Nc4ccccc4","inchi_key":"WKILGRVMIUOPAT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1327854","NameAliasMer":"BRD-K47731572","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47764688","pert_iname":"BRD-K47764688","canonical_smiles":"NC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4","inchi_key":"MCUMXBHPOQQCFP-ZEQKJWHPSA-N","is_touchstone":0,"pubchem_cid":"23835472","NameAliasMer":"BRD-K47764688","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47810177","pert_iname":"BRD-K47810177","canonical_smiles":"C/C=C/c1ccc2c(O[C@@H](CN(C)C(=O)Nc3cccc(F)c3)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"PICQTSXUFYQQHP-BULGAWEHSA-N","NameAliasMer":"BRD-K47810177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47811236","pert_iname":"BRD-K47811236","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCc4ccccc4-c5ccccc5C1=O","inchi_key":"APWUXYFXBMGRIO-WURXVLGASA-N","NameAliasMer":"BRD-K47811236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47812430","pert_iname":"BRD-K47812430","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"YIAMBQQGWRAZTQ-WVWXGCDFSA-N","NameAliasMer":"BRD-K47812430","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47825575","pert_iname":"BRD-K47825575","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)C)cc2C1=O","inchi_key":"LBVOXJOHMPITGR-KCOOYEKVSA-N","is_touchstone":0,"pubchem_cid":"44486390","NameAliasMer":"BRD-K47825575","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47881779","pert_iname":"BRD-K47881779","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCN(CC2)c2ccccc2)O[C@H]1CO","inchi_key":"ADNYLXRIKBBTKJ-AABGKKOBSA-N","NameAliasMer":"BRD-K47881779","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47890395","pert_iname":"BRD-K47890395","canonical_smiles":"CN(C)c1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)O)O[C@H]3CO)c2c1","inchi_key":"MUGALHVVQCOZES-YLUJIRGKSA-N","NameAliasMer":"BRD-K47890395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47897830","pert_iname":"BRD-K47897830","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2Oc3c(cccc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)N(C)C","inchi_key":"OMQHFJKBCUHLTI-IUKKYPGJSA-N","NameAliasMer":"BRD-K47897830","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47906330","pert_iname":"BRD-K47906330","canonical_smiles":"CCCC#Cc1cnc2O[C@H](CN(C)C(=O)Nc3cccc(F)c3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"QSIOMQGNLKPVMQ-XLNZFTOWSA-N","is_touchstone":0,"pubchem_cid":"54619065","NameAliasMer":"BRD-K47906330","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47917680","pert_iname":"BRD-K47917680","canonical_smiles":"Fc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ncccc12","inchi_key":"SYXWMKBMNLJPDN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338842","NameAliasMer":"BRD-K47917680","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47924474","pert_iname":"BRD-K47924474","canonical_smiles":"CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2Cc2ccccn2)c2ccccc12","inchi_key":"VLZSOFFJGXHIAQ-AQNXPRMDSA-N","NameAliasMer":"BRD-K47924474","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47926873","pert_iname":"BRD-K47926873","canonical_smiles":"CO[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"NYUANTAUILYKHE-CBGDNZLLSA-N","NameAliasMer":"BRD-K47926873","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47943934","pert_iname":"BRD-K47943934","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H]3O[C@H](CC(=O)NCc4cccc(F)c4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"BYJFOJVMGKORHN-BGWNEDDSSA-N","NameAliasMer":"BRD-K47943934","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47950966","pert_iname":"BRD-K47950966","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)NC[C@]31CCN(CC1)C(=O)C1CCOCC1","inchi_key":"QCPCXFRNGVFKGK-LJQANCHMSA-N","NameAliasMer":"BRD-K47950966","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47967838","pert_iname":"BRD-K47967838","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(Cc4ccccn4)C[C@]33CN(C3)C(=O)NC(C)C)n(C)c2c1","inchi_key":"ODRSHJRUIDBJDQ-JOCHJYFZSA-N","NameAliasMer":"BRD-K47967838","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47971885","pert_iname":"BRD-K47971885","canonical_smiles":"COc1ccc(C[C@H]2CCn3cc(COC[C@H](Cc4ccccc4)NC2=O)nn3)cc1","inchi_key":"DGLSYQHHAPLUOV-RTWAWAEBSA-N","NameAliasMer":"BRD-K47971885","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47977047","pert_iname":"BRD-K47977047","canonical_smiles":"CCc1cnc(s1)N1[C@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)C1=CCCCC1","inchi_key":"DBVJKEGLTFFIFT-NJYVYQBISA-N","is_touchstone":0,"pubchem_cid":"54650155","NameAliasMer":"BRD-K47977047","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47991733","pert_iname":"BRD-K47991733","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc3ncc(cc3C1=O)c4cncnc4","inchi_key":"KCOGFDLBSVUITM-SVMVAKDDSA-N","NameAliasMer":"BRD-K47991733","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47992037","pert_iname":"BRD-K47992037","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"UAWGSLKNHZLEPQ-ONKXDHSQSA-N","is_touchstone":0,"pubchem_cid":"54625688","chembl_id":"CHEMBL3560713","molregno":1942464,"PubChem_ID":54625688,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K47992037","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47994485","pert_iname":"BRD-K47994485","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(OC)cc3)ccc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C","inchi_key":"CIWYKAFXEOCFDH-URCPOSBSSA-N","NameAliasMer":"BRD-K47994485","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47995524","pert_iname":"BRD-K47995524","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2ccc(F)cc2)CC[C@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1","inchi_key":"ONEMPWMAPHHZJV-NSISKUIASA-N","NameAliasMer":"BRD-K47995524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48001367","pert_iname":"BRD-K48001367","canonical_smiles":"CCC(=O)N1[C@@H](CO)[C@@H]([C@H]1CNC(=O)c1ccncc1)c1ccc(cc1)C=CC","inchi_key":"UEFOLBWVTVSDRS-ARELUYGYSA-N","NameAliasMer":"BRD-K48001367","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48005659","pert_iname":"BRD-K48005659","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)OCc3cn(CCCC1=O)nn3","inchi_key":"JYOVEVCXPRGJRX-SQGPQFPESA-N","NameAliasMer":"BRD-K48005659","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48005755","pert_iname":"BRD-K48005755","canonical_smiles":"COc1ccccc1NC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1","inchi_key":"XMFATHMNUBILAV-GTCCEBARSA-N","NameAliasMer":"BRD-K48005755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48016779","pert_iname":"BRD-K48016779","canonical_smiles":"CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCCCC4","inchi_key":"QDGYMWPBIKSABL-DHIFEGFHSA-N","is_touchstone":0,"pubchem_cid":"23863215","NameAliasMer":"BRD-K48016779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48019220","pert_iname":"BRD-K48019220","canonical_smiles":"OC[C@H]1[C@H]([C@@H](C#N)N1C(=O)CN1CCOCC1)c1ccc(cc1)C1=CCCCC1","inchi_key":"FZARLNUCAVCJAO-GIWBLDEGSA-N","is_touchstone":0,"pubchem_cid":"54650442","NameAliasMer":"BRD-K48019220","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48023456","pert_iname":"BRD-K48023456","canonical_smiles":"CC(=O)N1CC[C@H]2[C@@H]1c1cc(ccc1N[C@H]2CO)C#Cc1cccnc1","inchi_key":"ZFWVHLMUMICASE-JRGCBEDISA-N","NameAliasMer":"BRD-K48023456","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48030215","pert_iname":"BRD-K48030215","canonical_smiles":"COCC(=O)N1[C@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"FOQJOAXBJHEYGA-VWPQPMDRSA-N","NameAliasMer":"BRD-K48030215","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48031880","pert_iname":"BRD-K48031880","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"YNRAMKWVNRHNLY-BERHBOFZSA-N","is_touchstone":0,"pubchem_cid":"54626998","NameAliasMer":"BRD-K48031880","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48035058","pert_iname":"BRD-K48035058","canonical_smiles":"COC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1","inchi_key":"HDTRYUIMSWCRLO-XDQVBPFNSA-N","NameAliasMer":"BRD-K48035058","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48036219","pert_iname":"BRD-K48036219","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4ccc(NC(=O)c5ccncc5)cc4C1=O","inchi_key":"HPXQJKADXJMKNX-JQASONJCSA-N","is_touchstone":0,"pubchem_cid":"44483993","NameAliasMer":"BRD-K48036219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48038858","pert_iname":"BRD-K48038858","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"SNGIXDWGPLKZOT-DPQCAWRDSA-N","NameAliasMer":"BRD-K48038858","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48040318","pert_iname":"BRD-K48040318","canonical_smiles":"CO[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"NDGBDPWBOPYDPZ-YCRNBWNJSA-N","NameAliasMer":"BRD-K48040318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48047626","pert_iname":"BRD-K48047626","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5cccnc5)cc34","inchi_key":"SWOCEPZEXMNKQZ-LFSKCEFNSA-N","NameAliasMer":"BRD-K48047626","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48047846","pert_iname":"BRD-K48047846","canonical_smiles":"COc1cccc(NC(=O)Nc2ccc3OC[C@@H]4O[C@H](CC(=O)NCCc5ccccc5)CC[C@H]4N(C)C(=O)c3c2)c1","inchi_key":"UEIQSFPBDLFQGU-BUAQGSAMSA-N","NameAliasMer":"BRD-K48047846","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48052985","pert_iname":"BRD-K48052985","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C)C[C@@H]1C","inchi_key":"DDFPKKGQTCCPIA-IYOUNJFTSA-N","NameAliasMer":"BRD-K48052985","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48053776","pert_iname":"BRD-K48053776","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(O)c2)OCc3cn(CCCC1=O)nn3","inchi_key":"HYDPWGICXZADLJ-HMFYCAOWSA-N","NameAliasMer":"BRD-K48053776","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48054407","pert_iname":"BRD-K48054407","canonical_smiles":"COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1","inchi_key":"QOIMCQVGUSYUFV-NBHGPNQESA-N","NameAliasMer":"BRD-K48054407","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48058738","pert_iname":"BRD-K48058738","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"NFIXFXCEHGPRBV-BXOOBUKZSA-N","NameAliasMer":"BRD-K48058738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48066866","pert_iname":"BRD-K48066866","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)OCc3cnnn3CCCC1=O","inchi_key":"MTUQQJRKJJVDPI-WWMYMODYSA-N","NameAliasMer":"BRD-K48066866","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48076585","pert_iname":"BRD-K48076585","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H]3O[C@H](CC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"IJWLFSVDDGQQHF-LNIWHUFPSA-N","NameAliasMer":"BRD-K48076585","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48089931","pert_iname":"BRD-K48089931","canonical_smiles":"CCC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2C(=O)CC)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"YSMZUGMPGSMHFK-NFBKMPQASA-N","NameAliasMer":"BRD-K48089931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48097043","pert_iname":"BRD-K48097043","canonical_smiles":"CCCC#Cc1cnc2O[C@@H](CN(C)Cc3ccccc3F)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"RXPBILAYEMNMFE-FHAGJXEFSA-N","NameAliasMer":"BRD-K48097043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48102470","pert_iname":"BRD-K48102470","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2Cl)CC[C@@H]1NC(=O)Cc1cccnc1","inchi_key":"WMHOVAQHNBVIPJ-NZSAHSFTSA-N","NameAliasMer":"BRD-K48102470","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48105325","pert_iname":"BRD-K48105325","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)c1cccc(F)c1)C#Cc1ccccc1","inchi_key":"WSXIZKFWEUHZCR-ZSQFBXSQSA-N","is_touchstone":0,"pubchem_cid":"60183407","NameAliasMer":"BRD-K48105325","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48114548","pert_iname":"BRD-K48114548","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(C[C@@H]1C)C(C)=O","inchi_key":"BBRWISDMGXAAHU-XHNVNVPESA-N","NameAliasMer":"BRD-K48114548","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48116811","pert_iname":"BRD-K48116811","canonical_smiles":"CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc3OCOc3c2)O1","inchi_key":"VGRBJEXDKRVWRS-BORJPKMPSA-N","is_touchstone":0,"pubchem_cid":"54658802","chembl_id":"CHEMBL2132507","molregno":1404458,"PubChem_ID":54658802,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K48116811","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48138407","pert_iname":"BRD-K48138407","canonical_smiles":"COc1cccc(CNC(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(ccc(-c5cncnc5)c4=O)[C@H]2N3C(C)=O)c1","inchi_key":"ICWHUNLLRZPXIM-IQFVJIFQSA-N","NameAliasMer":"BRD-K48138407","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48140215","pert_iname":"BRD-K48140215","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@@H](C)CO)nn3)c1","inchi_key":"YYALKDZNPSDWDC-NPPFBWRTSA-N","NameAliasMer":"BRD-K48140215","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48150994","pert_iname":"BRD-K48150994","canonical_smiles":"OC[C@H]1Nc2ccc(Br)cc2[C@H]2[C@@H]1CCN2S(=O)(=O)c1ccccc1","inchi_key":"PXTOKMABBRVFCH-ZTFGCOKTSA-N","NameAliasMer":"BRD-K48150994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48165980","pert_iname":"BRD-K48165980","canonical_smiles":"CC(C)NC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2Cc2ccccn2)c2ccccc12","inchi_key":"VLZSOFFJGXHIAQ-XUVXKRRUSA-N","NameAliasMer":"BRD-K48165980","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48180773","pert_iname":"BRD-K48180773","canonical_smiles":"CCCC(=O)N1C[C@]2(CN(Cc3nccs3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO","inchi_key":"RHAHIDRIPBSPCL-GOSISDBHSA-N","NameAliasMer":"BRD-K48180773","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48183516","pert_iname":"BRD-K48183516","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)Cc1ccncc1)-c1ccccc1F","inchi_key":"FYKRKSAHPADLCF-HFRGRHLUSA-N","NameAliasMer":"BRD-K48183516","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48193278","pert_iname":"BRD-K48193278","canonical_smiles":"CCCNC(=O)N1C[C@]2(CN(Cc3cccc(F)c3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO","inchi_key":"WLJAXZCEIQXDRN-QFIPXVFZSA-N","NameAliasMer":"BRD-K48193278","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48195969","pert_iname":"BRD-K48195969","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc3ncc(C#CCC4CCCCC4)cc3C1=O","inchi_key":"MOHYNDWRXWCXBE-JWZKTCGFSA-N","NameAliasMer":"BRD-K48195969","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48199208","pert_iname":"BRD-K48199208","canonical_smiles":"CN(CC#CCN1CCC(O)CC1)C(=O)C","inchi_key":"JOKFEGLRCYJIAV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"567598","chembl_id":"CHEMBL10842","molregno":8317,"PubChem_ID":567598,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K48199208","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48199580","pert_iname":"BRD-K48199580","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1CC[C@@]2(CC1)CN(Cc1ccncc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"VFONSUMSWCNAHP-HHHXNRCGSA-N","is_touchstone":0,"pubchem_cid":"60187274","chembl_id":"CHEMBL3561105","molregno":1942856,"PubChem_ID":60187274,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K48199580","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48204702","pert_iname":"BRD-K48204702","canonical_smiles":"Cc1ccc(cc1NC(=O)COc2ccccc2[N+](=O)[O-])c3nc4ccccc4[nH]3","inchi_key":"ZPHJORCZYCTRAW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1288922","chembl_id":"CHEMBL1398144","molregno":822028,"PubChem_ID":1288922,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K48204702","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48211485","pert_iname":"BRD-K48211485","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCc3cn(CCCC1=O)nn3","inchi_key":"HYHIJLYQTCYSKX-LVCYWYKZSA-N","NameAliasMer":"BRD-K48211485","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48211564","pert_iname":"BRD-K48211564","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)CC[C@@H]1NC(=O)CC1CC1","inchi_key":"QFAVGRCFIOJHOR-OKZBNKHCSA-N","NameAliasMer":"BRD-K48211564","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48222931","pert_iname":"BRD-K48222931","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)OCc3cn(CCCC1=O)nn3","inchi_key":"AIVZVDBTBOXKNA-DXIQSLLYSA-N","is_touchstone":0,"pubchem_cid":"44492062","NameAliasMer":"BRD-K48222931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48225424","pert_iname":"BRD-K48225424","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]2COc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2C1=O","inchi_key":"XIGYLWQKLZSYNZ-RELGLDOUSA-N","NameAliasMer":"BRD-K48225424","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48228567","pert_iname":"BRD-K48228567","canonical_smiles":"CC(C)CC#Cc1cnc2O[C@@H](CN(C)C(=O)c3cccc(F)c3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"DGMJKRBCRMVRNT-FHAGJXEFSA-N","NameAliasMer":"BRD-K48228567","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48230737","pert_iname":"BRD-K48230737","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34","inchi_key":"QUFPSNAFNYGAMM-NTYBTQPHSA-N","NameAliasMer":"BRD-K48230737","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48241951","pert_iname":"BRD-K48241951","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCc2cnnn2CCCC1=O","inchi_key":"PFQPPSPXSKCUPO-IIAWOOMASA-N","NameAliasMer":"BRD-K48241951","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48243375","pert_iname":"BRD-K48243375","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"JZEVKSWSVNZKOH-FJRSXGRASA-N","NameAliasMer":"BRD-K48243375","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48254300","pert_iname":"BRD-K48254300","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CN(C1)C(=O)NC(C)C)C(=O)C1CCOCC1","inchi_key":"ITKAHHPFNIBSCR-FQEVSTJZSA-N","NameAliasMer":"BRD-K48254300","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48257023","pert_iname":"BRD-K48257023","canonical_smiles":"CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1CC1CC1","inchi_key":"CGXNZKQEBMYQRR-LBVMUVSTSA-N","NameAliasMer":"BRD-K48257023","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48263651","pert_iname":"BRD-K48263651","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N","inchi_key":"ARXXSDYOSSAWCH-UIFIKXQLSA-N","NameAliasMer":"BRD-K48263651","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48270072","pert_iname":"BRD-K48270072","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1cnccn1","inchi_key":"ZXQGUZCJBQNBQR-DFXHWTJYSA-N","NameAliasMer":"BRD-K48270072","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48279074","pert_iname":"BRD-K48279074","canonical_smiles":"COc1cccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N(C[C@H]2C)[C@@H](C)CO)c1","inchi_key":"GEARZFJDEYGDIT-SELNLUPBSA-N","NameAliasMer":"BRD-K48279074","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48296029","pert_iname":"BRD-K48296029","canonical_smiles":"CCCNC(=O)N1[C@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)C1=CCCCC1","inchi_key":"BSUDBHASFVKNIG-AQNXPRMDSA-N","is_touchstone":0,"pubchem_cid":"54650186","chembl_id":"CHEMBL3559878","molregno":1941629,"PubChem_ID":54650186,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K48296029","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48306168","pert_iname":"BRD-K48306168","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]12","inchi_key":"PLPDORRRKBPITR-RCZLLDMCSA-N","NameAliasMer":"BRD-K48306168","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48306626","pert_iname":"BRD-K48306626","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccn2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"WYDHQCWIOCTAOJ-FVSDWULHSA-N","NameAliasMer":"BRD-K48306626","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48307191","pert_iname":"BRD-K48307191","canonical_smiles":"CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"VKCFDPYGFDYBIC-IMWIBFENSA-N","NameAliasMer":"BRD-K48307191","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48311056","pert_iname":"BRD-K48311056","canonical_smiles":"O[C@H](CNCCOc1ccc(OCC(=O)O)cc1)COc2ccccc2","inchi_key":"MXWICZOXPUWAHY-OAHLLOKOSA-N","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-K48311056","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48327915","pert_iname":"BRD-K48327915","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@H]1C)C(=O)Cc1ccccn1","inchi_key":"CZFNYPFIGBHAGJ-NXMSCROESA-N","NameAliasMer":"BRD-K48327915","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48332509","pert_iname":"BRD-K48332509","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C1=O","inchi_key":"UFTUBZJHXRESLK-YDLQOJJBSA-N","is_touchstone":0,"pubchem_cid":"44619678","NameAliasMer":"BRD-K48332509","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48332988","pert_iname":"BRD-K48332988","canonical_smiles":"CCC(=O)N1C[C@]2(CN(Cc3ccc(F)cc3)C2)c2c([C@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"FTACQXCIEUQBTI-JOCHJYFZSA-N","NameAliasMer":"BRD-K48332988","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48336086","pert_iname":"BRD-K48336086","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)C)OCc2cnnn2CCCC1=O","inchi_key":"KPZGSTQZFNZEDR-YCPHGPKFSA-N","NameAliasMer":"BRD-K48336086","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48350747","pert_iname":"BRD-K48350747","canonical_smiles":"CC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2C(=O)CC1CC1)c1ccc(cc1)-c1ccccc1C","inchi_key":"YFWUDGWAZBUJGR-ILBGXUMGSA-N","NameAliasMer":"BRD-K48350747","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48360530","pert_iname":"BRD-K48360530","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@H]2N(C1)S(=O)(=O)c1cccc(Cl)c1","inchi_key":"WUWHFUUUQPRUMO-MMKMLUHNSA-N","NameAliasMer":"BRD-K48360530","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48374441","pert_iname":"BRD-K48374441","canonical_smiles":"COCC(=O)N1[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)N1CCOCC1","inchi_key":"XMUOPSKEXGVNOG-JHYZPPOBSA-N","NameAliasMer":"BRD-K48374441","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48383713","pert_iname":"BRD-K48383713","canonical_smiles":"OC[C@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)C2CCOCC2)N1Cc1ccccc1F","inchi_key":"DGNOTBMHYXHUKB-XZOQPEGZSA-N","NameAliasMer":"BRD-K48383713","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48388979","pert_iname":"BRD-K48388979","canonical_smiles":"CCOc1ccccc1C=NNC(=O)c2nnn(c2CN3CCCCCC3)c4nonc4N","inchi_key":"DOVIZHGISHYASN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"9558362","chembl_id":"CHEMBL1970835","molregno":1292126,"PubChem_ID":9558362,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K48388979","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48415574","pert_iname":"BRD-K48415574","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C","inchi_key":"RHXUULWZVSTJED-RRQZXNHTSA-N","NameAliasMer":"BRD-K48415574","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48421284","pert_iname":"BRD-K48421284","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@@H]12)S(=O)(=O)Cc1ccccc1","inchi_key":"TYDVUMQVQAFQQR-YTCPBCGMSA-N","NameAliasMer":"BRD-K48421284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48424967","pert_iname":"BRD-K48424967","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(C)CC3)C(=O)NC3CCCCC3)n(C)c2c1","inchi_key":"VCUNUYLSVMARMQ-QFIPXVFZSA-N","NameAliasMer":"BRD-K48424967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48427969","pert_iname":"BRD-K48427969","canonical_smiles":"CCC(=O)NC[C@@H]1[C@@H]([C@H](CO)N1Cc1ccccn1)c1ccc(C=CC)cc1","inchi_key":"JQIVQIXEWIJDCO-AXHYUHGSSA-N","NameAliasMer":"BRD-K48427969","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48431409","pert_iname":"BRD-K48431409","canonical_smiles":"COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1","inchi_key":"CUJGJHGFROPBKV-ODGPQVTHSA-N","NameAliasMer":"BRD-K48431409","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48431707","pert_iname":"BRD-K48431707","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cc(F)ccc2F)C[C@H]3[C@@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"JRAPIMFHFBSUKE-HCJMUSFBSA-N","NameAliasMer":"BRD-K48431707","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48433912","pert_iname":"BRD-K48433912","canonical_smiles":"COCC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2Cc2ccccc2)c2ccccc12","inchi_key":"MGHMIPQLSFYHQM-QKNQBKEWSA-N","NameAliasMer":"BRD-K48433912","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48441067","pert_iname":"BRD-K48441067","canonical_smiles":"COCC(=O)N1[C@H](CO)[C@@H]2[C@H]1CN(C)c1ccccc21","inchi_key":"IUTSGSRNULSIQV-NFAWXSAZSA-N","NameAliasMer":"BRD-K48441067","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49172498","pert_iname":"BRD-K49172498","canonical_smiles":"COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)O[C@@H]2CO)c1","inchi_key":"HIZAXMBYTZOIAT-JIMJEQGWSA-N","NameAliasMer":"BRD-K49172498","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49183852","pert_iname":"BRD-K49183852","canonical_smiles":"CO[C@H](CN(C)Cc1ccc2OCOc2c1)[C@H](C)CN([C@H](C)CO)C(=O)c1ccccc1","inchi_key":"RDQYWFNTQPCNSM-KHCICDEESA-N","NameAliasMer":"BRD-K49183852","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49215584","pert_iname":"BRD-K49215584","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)NC[C@H]1C","inchi_key":"QXYUWGLBJNPRKS-VCBZYWHSSA-N","NameAliasMer":"BRD-K49215584","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49255961","pert_iname":"BRD-K49255961","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(O)=O)O[C@H]2COc2ccc(NC(=O)c3ccc(Cl)cc3)cc2C1=O","inchi_key":"SDVZNQMNQVCLRJ-QRFRQXIXSA-N","NameAliasMer":"BRD-K49255961","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49276305","pert_iname":"BRD-K49276305","canonical_smiles":"OC[C@H]1O[C@@H](C=C[C@@H]1NC(=O)Cc1cccnc1)CC(=O)Nc1ccccc1","inchi_key":"XLYDKAUYLYXOHP-GBESFXJTSA-N","NameAliasMer":"BRD-K49276305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49283005","pert_iname":"BRD-K49283005","canonical_smiles":"COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2F)O1","inchi_key":"ZIIKQONHXRNGRF-CIRFHOKZSA-N","NameAliasMer":"BRD-K49283005","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49290616","pert_iname":"BRD-K49290616","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccncn2)CC[C@H]1NC(=O)c1ccc(F)cc1","inchi_key":"KXCVLZMSFBFHGZ-KURKYZTESA-N","NameAliasMer":"BRD-K49290616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49294047","pert_iname":"BRD-K49294047","canonical_smiles":"CC(C)N(C[C@@H]1[C@H]([C@H](CO)N1C(C)=O)c1ccccc1)C(=O)c1ccc(F)cc1","inchi_key":"WDEIHSYLMKRAJI-BHIFYINESA-N","NameAliasMer":"BRD-K49294047","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49309964","pert_iname":"BRD-K49309964","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3cc(ccc3S1(=O)=O)c4ccccc4C","inchi_key":"VHCZRFPKNWPULV-RZIGYZOXSA-N","NameAliasMer":"BRD-K49309964","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49330073","pert_iname":"BRD-K49330073","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)NC(C)C","inchi_key":"JIIQCTZKSPLLJR-OYRHQHFDSA-N","NameAliasMer":"BRD-K49330073","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49333142","pert_iname":"BRD-K49333142","canonical_smiles":"COc1cc(CN2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(cc2)-c2ccc(cc2)C#N)cc(OC)c1","inchi_key":"YFMKCBSNBMZWEO-LGKQTMLJSA-N","is_touchstone":0,"pubchem_cid":"60185135","NameAliasMer":"BRD-K49333142","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49333293","pert_iname":"BRD-K49333293","canonical_smiles":"COc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H]1c1cc(ccc1N[C@@H]2CO)-c1ccc(cc1)C#N","inchi_key":"CNSZSOIIGAOJAV-ROSOWXQZSA-N","NameAliasMer":"BRD-K49333293","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49345388","pert_iname":"BRD-K49345388","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccn2)Oc3ncc(cc3C1=O)c4ccc(F)cc4","inchi_key":"ZMBSZSRZHSICHB-XHNVNVPESA-N","NameAliasMer":"BRD-K49345388","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49373277","pert_iname":"BRD-K49373277","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc3ccc(cc3CC1=O)N(C)C","inchi_key":"YDVGKUJDDDVPAV-GLDPYIMESA-N","NameAliasMer":"BRD-K49373277","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49377740","pert_iname":"BRD-K49377740","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","inchi_key":"PSOBHRQFTWDSLH-CBGDNZLLSA-N","NameAliasMer":"BRD-K49377740","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49378999","pert_iname":"BRD-K49378999","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(O)=O)O[C@H]2COc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","inchi_key":"HJRBVKTVNLVVPO-QRFRQXIXSA-N","NameAliasMer":"BRD-K49378999","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49383373","pert_iname":"BRD-K49383373","canonical_smiles":"C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C)c1ccccc1","inchi_key":"XOPHINQZQCNQKH-XDPKZGBUSA-N","NameAliasMer":"BRD-K49383373","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49441594","pert_iname":"BRD-K49441594","canonical_smiles":"CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1ccc(cc1)C#N)C(=O)NCCN1CCCC1","inchi_key":"KRBOYVJOHNAAFC-LIIBOVGXSA-N","is_touchstone":0,"pubchem_cid":"54649445","chembl_id":"CHEMBL3560595","molregno":1942346,"PubChem_ID":54649445,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K49441594","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49457424","pert_iname":"BRD-K49457424","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2ccccc2)OCc3cnnn3CCCC1=O","inchi_key":"VVYGNONDBDDRFX-LVCYWYKZSA-N","NameAliasMer":"BRD-K49457424","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49473389","pert_iname":"BRD-K49473389","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)NC[C@@H]1C","inchi_key":"JSRBXIHVEPNVJQ-YRVVQQKDSA-N","NameAliasMer":"BRD-K49473389","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49477330","pert_iname":"BRD-K49477330","canonical_smiles":"CN(C)CC(=O)N1CCCCN2[C@@H](CO)[C@H]([C@H]2C1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"ZAHXKZOKOUSJMC-HOCVFBEKSA-N","is_touchstone":0,"pubchem_cid":"54666672","NameAliasMer":"BRD-K49477330","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49480198","pert_iname":"BRD-K49480198","canonical_smiles":"CO[C@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"GUZASBNVYSIPQO-SPYBWZPUSA-N","NameAliasMer":"BRD-K49480198","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49482378","pert_iname":"BRD-K49482378","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C1=O","inchi_key":"CRQBJZYLFKMVFS-AFKLWXAFSA-N","NameAliasMer":"BRD-K49482378","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49483184","pert_iname":"BRD-K49483184","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)Cc1ccncc1","inchi_key":"GNCMCFQFNIRUHR-HPUNYJORSA-N","NameAliasMer":"BRD-K49483184","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49508167","pert_iname":"BRD-K49508167","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(CC4CCCCC4)CC3)S(C)(=O)=O)n(C)c2c1","inchi_key":"BZTKMVQRNBZKQT-QHCPKHFHSA-N","NameAliasMer":"BRD-K49508167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49510739","pert_iname":"BRD-K49510739","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)OCc4cn(CCCC1=O)nn4","inchi_key":"WVGLRASGSLBUCZ-SXDGJLEOSA-N","NameAliasMer":"BRD-K49510739","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49567165","pert_iname":"BRD-K49567165","canonical_smiles":"COc1ccc(OC(=O)N(C)C[C@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"FTPUTVYFFNSJIR-DKGMKSHISA-N","NameAliasMer":"BRD-K49567165","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49596872","pert_iname":"BRD-K49596872","canonical_smiles":"CC(C)NC(=O)Nc1cccc2C(=O)N(C[C@H](C)[C@@H](CN(C)Cc3ccc(Cl)c(Cl)c3)Oc12)[C@H](C)CO","inchi_key":"FCCAVEYMXYQNMW-HOOSLVGPSA-N","NameAliasMer":"BRD-K49596872","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49597140","pert_iname":"BRD-K49597140","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccccc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccccc5)cc34","inchi_key":"HYQMBLXITOJPAN-JZEPBHRJSA-N","NameAliasMer":"BRD-K49597140","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49620695","pert_iname":"BRD-K49620695","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]([C@@H]1C(=O)N1CCOCC1)N2Cc1cccnc1","inchi_key":"UHLPFNSCOMKACG-ADXHGGABSA-N","NameAliasMer":"BRD-K49620695","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49623506","pert_iname":"BRD-K49623506","canonical_smiles":"COCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H]1C)OC","inchi_key":"QUVWWXZLNVGVGD-WJONJSRFSA-N","NameAliasMer":"BRD-K49623506","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49640920","pert_iname":"BRD-K49640920","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H](N2)[C@@H]1C(=O)NCc1ccccc1","inchi_key":"VSJWYLDRVGFTPJ-JFJDKTSWSA-N","NameAliasMer":"BRD-K49640920","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49669601","pert_iname":"BRD-K49669601","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C1=O","inchi_key":"DFAHTHVTMMOLJD-SQVYLTPJSA-N","is_touchstone":0,"pubchem_cid":"44618774","NameAliasMer":"BRD-K49669601","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49685495","pert_iname":"BRD-K49685495","canonical_smiles":"COc1ccccc1-c1cccc(c1)-c1nc(cc2CN([C@@H](CCO)c12)[S@@](=O)C(C)(C)C)C(=O)N1CCCCC1","inchi_key":"FUQOGNZPPRJWQM-PDBZVODSSA-N","NameAliasMer":"BRD-K49685495","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49689003","pert_iname":"BRD-K49689003","canonical_smiles":"OC[C@@H]1[C@H]([C@@H](C#N)N1C(=O)Nc1cccc(F)c1)c1ccccc1","inchi_key":"NDKYDEPQZPJKDZ-ZACQAIPSSA-N","NameAliasMer":"BRD-K49689003","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49723079","pert_iname":"BRD-K49723079","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc3ncc(C#CC(C)(C)O)cc3C1=O","inchi_key":"HVXCQDGXUZNQFT-YDIMBITNSA-N","NameAliasMer":"BRD-K49723079","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49733809","pert_iname":"BRD-K49733809","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(F)cc2)Oc3ncc(C#CCN(C)C)cc3C1=O","inchi_key":"ONQMEPPIAFCLFG-WZOHSFFVSA-N","is_touchstone":0,"pubchem_cid":"54626155","NameAliasMer":"BRD-K49733809","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49736551","pert_iname":"BRD-K49736551","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)c3cccnc3)c3ccccc23)N1Cc1ccc2OCOc2c1","inchi_key":"QWGDRFXXSCWPEX-AWRGLXIESA-N","NameAliasMer":"BRD-K49736551","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49751344","pert_iname":"BRD-K49751344","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"YZTWEKNKNNRJIX-OLHJXYGRSA-N","is_touchstone":0,"pubchem_cid":"49843380","NameAliasMer":"BRD-K49751344","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49791723","pert_iname":"BRD-K49791723","canonical_smiles":"NC(=O)C1CCN(CC1)c1nc(cs1)-c1ccc(Oc2ccccc2)cc1","inchi_key":"YKWYKGWGJNJYKQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46907681","chembl_id":"CHEMBL1717802","molregno":1098533,"PubChem_ID":46907681,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K49791723","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49814456","pert_iname":"BRD-K49814456","canonical_smiles":"[O-][N+](=O)c1ccc(C=NNC(=O)CNc2cccc(c2)[N+](=O)[O-])o1","inchi_key":"OTCNRYJGZMAWRN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1737777","NameAliasMer":"BRD-K49814456","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49849398","pert_iname":"BRD-K49849398","canonical_smiles":"O=C(N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1ccc(cc1)C#N)c1ccncc1","inchi_key":"GBKBADZVBSALHV-NUNAXRQHSA-N","NameAliasMer":"BRD-K49849398","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49866472","pert_iname":"BRD-K49866472","canonical_smiles":"Cc1ccc(CN2C[C@H]3[C@H]([C@H](CO)N3C(=O)C2)c2ccc(cc2)-c2ccccc2F)cc1","inchi_key":"MTLIKKOEYLZGAR-OHSXHVKISA-N","NameAliasMer":"BRD-K49866472","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49870009","pert_iname":"BRD-K49870009","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)c1ccccn1","inchi_key":"PUHFMCMGPZJRBM-BKFWDETESA-N","is_touchstone":0,"pubchem_cid":"60185079","NameAliasMer":"BRD-K49870009","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49877948","pert_iname":"BRD-K49877948","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H](C)c2ccccc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VTQGPDBOURHJNB-UCTCLUAXSA-N","NameAliasMer":"BRD-K49877948","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49881099","pert_iname":"BRD-K49881099","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)c1ccncc1","inchi_key":"OOWJKJLSMCKXIE-IUTQVRIDSA-N","NameAliasMer":"BRD-K49881099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49889622","pert_iname":"BRD-K49889622","canonical_smiles":"COc1ccc(CCNC(C)=O)cc1O","inchi_key":"CXXUWGHDFPLDBN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"591256","NameAliasMer":"BRD-K49889622","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49896210","pert_iname":"BRD-K49896210","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)N[C@H]4CCN(Cc5ccccc5)C4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"IJWLFSVDDGQQHF-CWWSAELMSA-N","NameAliasMer":"BRD-K49896210","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49956785","pert_iname":"BRD-K49956785","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3nccs3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"LLNFNSHBDLACGS-NJNPRVFISA-N","NameAliasMer":"BRD-K49956785","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K50011261","pert_iname":"BRD-K50011261","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3CC1=O","inchi_key":"STCNQGKHPZHYJD-BCIXQDHQSA-N","is_touchstone":0,"pubchem_cid":"44617341","NameAliasMer":"BRD-K50011261","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K50014464","pert_iname":"BRD-K50014464","canonical_smiles":"CCCNC(=O)N1[C@@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)-c1ccccc1F","inchi_key":"NYKFFZXKZNVNOG-UFYCRDLUSA-N","NameAliasMer":"BRD-K50014464","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K50112803","pert_iname":"BRD-K50112803","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3c(NS(=O)(=O)C)cccc3C1=O","inchi_key":"DFZXWWYSPBEGFY-DMPWYTOCSA-N","NameAliasMer":"BRD-K50112803","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50115811","pert_iname":"BRD-K50115811","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)CCN2CCCCC2)CC[C@H]1NS(=O)(=O)c1cccc(Cl)c1","inchi_key":"QYROUQDLUMQXKE-NRSPTQNISA-N","NameAliasMer":"BRD-K50115811","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50120786","pert_iname":"BRD-K50120786","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]2N(C1)S(=O)(=O)c1ccc(F)cc1","inchi_key":"CDWYTZLAFHIRLQ-PRTQVNTJSA-N","NameAliasMer":"BRD-K50120786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50126643","pert_iname":"BRD-K50126643","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc3ncc(cc3C1=O)c4cccnc4","inchi_key":"BUQVOPHSTBMFAQ-IMWIBFENSA-N","NameAliasMer":"BRD-K50126643","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50131741","pert_iname":"BRD-K50131741","canonical_smiles":"Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@@H]12","inchi_key":"JLFHHDVKVXKGLO-PRTQVNTJSA-N","is_touchstone":0,"pubchem_cid":"54658044","NameAliasMer":"BRD-K50131741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50131804","pert_iname":"BRD-K50131804","canonical_smiles":"CCS(=O)(=O)N1CC[C@@]2(CC1)CN([C@H](CO)c1c2c2ccc(OC)cc2n1C)C(=O)Nc1c(C)noc1C","inchi_key":"YLJRINDHTKJIMW-OAQYLSRUSA-N","NameAliasMer":"BRD-K50131804","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K50157880","pert_iname":"BRD-K50157880","canonical_smiles":"CN(C)CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1C(C)=O","inchi_key":"KVNOQKWAHHZEJM-RLBLXZPPSA-N","NameAliasMer":"BRD-K50157880","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50160200","pert_iname":"BRD-K50160200","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1Cl)C[C@]31CN(C1)C(C)=O","inchi_key":"JSXHTEDYJARPFB-NRFANRHFSA-N","is_touchstone":0,"pubchem_cid":"60187279","chembl_id":"CHEMBL3560057","molregno":1941808,"PubChem_ID":60187279,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K50160200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50171542","pert_iname":"BRD-K50171542","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@@H]2N(Cc2ccccc2F)C1","inchi_key":"LTCDBOWOUBSGLM-IZZBFERCSA-N","NameAliasMer":"BRD-K50171542","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50174388","pert_iname":"BRD-K50174388","canonical_smiles":"COC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@@H](CO)O1","inchi_key":"CYYYAXPAVULRAL-UQWBFEFOSA-N","NameAliasMer":"BRD-K50174388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50176356","pert_iname":"BRD-K50176356","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C)C[C@H]12","inchi_key":"WJPROCFBRYRJTF-UBFVSLLYSA-N","NameAliasMer":"BRD-K50176356","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50177987","pert_iname":"BRD-K50177987","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4ccc(NC(=O)c5ccncc5)cc4C1=O","inchi_key":"HPXQJKADXJMKNX-RNDKRWLGSA-N","is_touchstone":0,"pubchem_cid":"44491736","NameAliasMer":"BRD-K50177987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50186544","pert_iname":"BRD-K50186544","canonical_smiles":"O[C@@H]1CN[C@@H]2CC[C@@H](CC(=O)NCc3ccc4OCOc4c3)O[C@H]2COC1","inchi_key":"YFRMSEXFMHDWES-FSZRXZPDSA-N","NameAliasMer":"BRD-K50186544","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K50257410","pert_iname":"BRD-K50257410","canonical_smiles":"CCCNC(=O)N1C[C@]2(CN(C2)C(=O)Cc2cccnc2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO","inchi_key":"DPDWIGHHXKQASU-OAQYLSRUSA-N","NameAliasMer":"BRD-K50257410","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K50269042","pert_iname":"BRD-K50269042","canonical_smiles":"CC(=O)N1[C@H](CO)[C@H]([C@@H]1CNC(=O)CN1CCOCC1)c1ccccc1","inchi_key":"PTHHJXYLCZQWJA-SCTDSRPQSA-N","NameAliasMer":"BRD-K50269042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50277523","pert_iname":"BRD-K50277523","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"HTMJKWITGYZJOG-FIXDAVPBSA-N","is_touchstone":0,"pubchem_cid":"44487589","NameAliasMer":"BRD-K50277523","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50280607","pert_iname":"BRD-K50280607","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"GNLIZSFOCYRQDY-RWYJCYHVSA-N","is_touchstone":0,"pubchem_cid":"44485340","NameAliasMer":"BRD-K50280607","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50281141","pert_iname":"BRD-K50281141","canonical_smiles":"Fc1cccc(NC(=O)N2[C@H]3CNC[C@@H]2[C@H]3c2ccc(cc2)-c2cccc(c2)C#N)c1","inchi_key":"ZMTUURPSCGUFNJ-BKFWDETESA-N","NameAliasMer":"BRD-K50281141","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K50298819","pert_iname":"BRD-K50298819","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@@H]2N([C@@H]1C(=O)NCC1CCCCC1)C(=O)CC1CC1","inchi_key":"ZDTYRDGQWDVLBB-JRSMBCBASA-N","NameAliasMer":"BRD-K50298819","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50302985","pert_iname":"BRD-K50302985","canonical_smiles":"CC(C)CN(C[C@H]1[C@@H]([C@H](CO)N1C(C)=O)c1ccccc1)C(=O)c1ccccn1","inchi_key":"JYEONRJNSJJOQW-FKBYEOEOSA-N","NameAliasMer":"BRD-K50302985","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50309272","pert_iname":"BRD-K50309272","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)CC(F)(F)F)OCc2ccccc2-c3c(C1=O)n(C)c4ccccc34","inchi_key":"BZAPUCLBFKATKI-JXQFQVJHSA-N","NameAliasMer":"BRD-K50309272","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50314382","pert_iname":"BRD-K50314382","canonical_smiles":"CC(C)NC(=O)N1[C@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)C#CC1CCCCC1","inchi_key":"FHQNTJUBGIRGFL-VSKRKVRLSA-N","NameAliasMer":"BRD-K50314382","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50325214","pert_iname":"BRD-K50325214","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)OCc3cnnn3CCCC1=O","inchi_key":"MFABSAUNVKQXNQ-SQGPQFPESA-N","NameAliasMer":"BRD-K50325214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50325283","pert_iname":"BRD-K50325283","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"JSYMGQYFJZOBEJ-UMEGOILYSA-N","NameAliasMer":"BRD-K50325283","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50325722","pert_iname":"BRD-K50325722","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)C(=O)Nc3cccc4ccccc34)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"KYHZFTDIMWCHFE-PHVLTXCSSA-N","NameAliasMer":"BRD-K50325722","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50330857","pert_iname":"BRD-K50330857","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1ccc(F)cc1","inchi_key":"UHEZHVIWXIFSSE-FULLSBAXSA-N","NameAliasMer":"BRD-K50330857","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50342369","pert_iname":"BRD-K50342369","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"VGVIGMMHZQAXDN-XLNZFTOWSA-N","NameAliasMer":"BRD-K50342369","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50347701","pert_iname":"BRD-K50347701","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"INXMEFHWZGRULI-VDWGHMIBSA-N","NameAliasMer":"BRD-K50347701","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50351738","pert_iname":"BRD-K50351738","canonical_smiles":"CCCN(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO)C3=CCCCC3","inchi_key":"GQEOHDGNFBZEER-MSYCTHLASA-N","is_touchstone":0,"pubchem_cid":"54619572","NameAliasMer":"BRD-K50351738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50358328","pert_iname":"BRD-K50358328","canonical_smiles":"CN(C)C(=O)c1cc2CN([C@@H](CCO)c2c(n1)-c1cccc(c1)-c1ccc(F)cc1)[S@@](=O)C(C)(C)C","inchi_key":"AGIZNZOEGDEWTD-TVYQXRCNSA-N","NameAliasMer":"BRD-K50358328","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K50366616","pert_iname":"BRD-K50366616","canonical_smiles":"O[C@H]1CN[C@@H]2CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]2COC1","inchi_key":"WSFSIZCPNKDEIH-NXOAAHMSSA-N","NameAliasMer":"BRD-K50366616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50368246","pert_iname":"BRD-K50368246","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"MGPHRGGOYUUWIR-CVBAWMJOSA-N","is_touchstone":0,"pubchem_cid":"44487490","NameAliasMer":"BRD-K50368246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50381033","pert_iname":"BRD-K50381033","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]([C@@H]1C(=O)N1CCCCC1)N2CCC(F)(F)F","inchi_key":"DKHQAGHBVQSALK-VXSCBNMQSA-N","NameAliasMer":"BRD-K50381033","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50383095","pert_iname":"BRD-K50383095","canonical_smiles":"Cc1cccc(c1)-c1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)C(=O)c1ccncc1","inchi_key":"FMKRRVQASUFWME-JKHIJQBDSA-N","NameAliasMer":"BRD-K50383095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50388099","pert_iname":"BRD-K50388099","canonical_smiles":"CN1[C@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NC1Cc2ccccc2C1","inchi_key":"LNRZCHBKBRYYMV-YDQUQSOGSA-N","NameAliasMer":"BRD-K50388099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50388960","pert_iname":"BRD-K50388960","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1cccc(F)c1","inchi_key":"VMZNVRZPRJWEKA-SONWIMMPSA-N","is_touchstone":0,"pubchem_cid":"60191121","NameAliasMer":"BRD-K50388960","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50404714","pert_iname":"BRD-K50404714","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)CC(F)(F)F)OCc2ccccc2-c3c(C1=O)n(C)c4ccccc34","inchi_key":"BZAPUCLBFKATKI-YDIMBITNSA-N","NameAliasMer":"BRD-K50404714","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50408407","pert_iname":"BRD-K50408407","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"SXLNUQFFJOVPKX-MVYHEMRASA-N","NameAliasMer":"BRD-K50408407","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50413145","pert_iname":"BRD-K50413145","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)C[C@H](OC)[C@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"KKWAEGUSNQIREC-WVNMJAPOSA-N","NameAliasMer":"BRD-K50413145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50435683","pert_iname":"BRD-K50435683","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2","inchi_key":"KLTTUROVXNDFDZ-YSIASYRMSA-N","NameAliasMer":"BRD-K50435683","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50462936","pert_iname":"BRD-K50462936","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N","inchi_key":"ARXXSDYOSSAWCH-DZFGPLHGSA-N","NameAliasMer":"BRD-K50462936","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50472386","pert_iname":"BRD-K50472386","canonical_smiles":"CC(=O)N1[C@H](CO)[C@H]([C@H]1CNC(=O)CN1CCOCC1)c1ccccc1","inchi_key":"PTHHJXYLCZQWJA-LMMKCTJWSA-N","NameAliasMer":"BRD-K50472386","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50510764","pert_iname":"BRD-K50510764","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(c2)C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"KWAFQNIHTBJTFB-SPEDKVCISA-N","NameAliasMer":"BRD-K50510764","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50513128","pert_iname":"BRD-K50513128","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"RPGWXCDGQSLPTH-AFKLWXAFSA-N","NameAliasMer":"BRD-K50513128","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50521229","pert_iname":"BRD-K50521229","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"LCGKYSOTAAWDQI-IULAASEQSA-N","is_touchstone":0,"pubchem_cid":"44489319","NameAliasMer":"BRD-K50521229","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50532160","pert_iname":"BRD-K50532160","canonical_smiles":"C(Nc1ncnc2ccc(cc12)c3ccc4OCCOc4c3)c5cccnc5","inchi_key":"JEBBAUQIOXUGTI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142054","chembl_id":"CHEMBL568614","molregno":576927,"PubChem_ID":44142054,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K50532160","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50558304","pert_iname":"BRD-K50558304","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"JVHWMDYUDFIPKY-OWOAZTCBSA-N","NameAliasMer":"BRD-K50558304","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50570214","pert_iname":"BRD-K50570214","canonical_smiles":"CCC(=O)N1[C@@H]([C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]12)C(=O)N1CCCCC1","inchi_key":"DUBNWEBJLMWVKU-QAMTZSDWSA-N","NameAliasMer":"BRD-K50570214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50572265","pert_iname":"BRD-K50572265","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1","inchi_key":"IOGMTQBPALZMTJ-UNWVZKJWSA-N","NameAliasMer":"BRD-K50572265","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50576452","pert_iname":"BRD-K50576452","canonical_smiles":"COc1ccccc1-c1cccc(c1)-c1nc(cc2CN([C@H](CCO)c12)[S@](=O)C(C)(C)C)C(=O)N1CCOCC1","inchi_key":"BNSXJPHXNABYAG-ZCQGCHJCSA-N","NameAliasMer":"BRD-K50576452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50580743","pert_iname":"BRD-K50580743","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"ZLSVBQPGKZIPOU-PMAPCBKXSA-N","NameAliasMer":"BRD-K50580743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50587003","pert_iname":"BRD-K50587003","canonical_smiles":"C[C@H](NC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(cc23)N(C)C)[C@@H](CO)O1)c4ccccc4","inchi_key":"LSNSUZUVRXFZLV-HYJVDKBFSA-N","NameAliasMer":"BRD-K50587003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50598383","pert_iname":"BRD-K50598383","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)C(=O)C1CCC1","inchi_key":"UFARXCJWPNOPQW-ZBYYUNFXSA-N","NameAliasMer":"BRD-K50598383","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50605719","pert_iname":"BRD-K50605719","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCc3cn(CCCC1=O)nn3","inchi_key":"ATJIIPBEGAKQFE-DRSNIGMVSA-N","NameAliasMer":"BRD-K50605719","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50608366","pert_iname":"BRD-K50608366","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@@H]1C)OC","inchi_key":"FPIGUEAYUNMTQH-YTZAWJCFSA-N","NameAliasMer":"BRD-K50608366","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50608891","pert_iname":"BRD-K50608891","canonical_smiles":"CN(C)Cc1cn(CC[C@H]2CC[C@@H](NC(=O)Cc3cccnc3)[C@H](CO)O2)nn1","inchi_key":"NKPFHNDONDWVBL-QRVBRYPASA-N","NameAliasMer":"BRD-K50608891","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50611992","pert_iname":"BRD-K50611992","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","inchi_key":"IKYPBPDRSBKALY-DPZBCOQUSA-N","NameAliasMer":"BRD-K50611992","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50634134","pert_iname":"BRD-K50634134","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4ccc(NC(=O)Nc5ccc6OCOc6c5)cc4C1=O","inchi_key":"SIHGKWCNYKQFFR-YJYIJQSESA-N","is_touchstone":0,"pubchem_cid":"44493347","NameAliasMer":"BRD-K50634134","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50639228","pert_iname":"BRD-K50639228","canonical_smiles":"C[C@@H](O)C#Cc1cnc2O[C@@H](CN(C)CC3CCOCC3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"AEYCXANGZGGWKX-KCESLBEFSA-N","NameAliasMer":"BRD-K50639228","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50641952","pert_iname":"BRD-K50641952","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4ccccn4)O[C@H]3CO)c2c1","inchi_key":"JZVGIVMTJSWJDH-ZWVMGRIOSA-N","NameAliasMer":"BRD-K50641952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50648023","pert_iname":"BRD-K50648023","canonical_smiles":"CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"JTIGHJUHEGWKGG-DGGJZMOXSA-N","NameAliasMer":"BRD-K50648023","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50655333","pert_iname":"BRD-K50655333","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)CN1CCOCC1)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"RQPOLBJBOCWUQJ-OTNCWRBYSA-N","NameAliasMer":"BRD-K50655333","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50657769","pert_iname":"BRD-K50657769","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO","inchi_key":"SBFIZHFYYISGJV-TYCQWZJGSA-N","NameAliasMer":"BRD-K50657769","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50659736","pert_iname":"BRD-K50659736","canonical_smiles":"Cc1cccc(NC(=O)CCC(=O)O)c1","inchi_key":"VRJAEQGSNATVEE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"763244","NameAliasMer":"BRD-K50659736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50665432","pert_iname":"BRD-K50665432","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"ZIZYGTWNPVBARE-UETOGOEVSA-N","NameAliasMer":"BRD-K50665432","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50667779","pert_iname":"BRD-K50667779","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"SNGIXDWGPLKZOT-CBYRCLPRSA-N","NameAliasMer":"BRD-K50667779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50670216","pert_iname":"BRD-K50670216","canonical_smiles":"CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2CC1CC1","inchi_key":"JAONLNNFEYMMMA-PBASOCQRSA-N","NameAliasMer":"BRD-K50670216","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50673380","pert_iname":"BRD-K50673380","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)c2ccc(F)cc2)c1","inchi_key":"DLQPGZNWCDDUSB-GGUMNFRJSA-N","NameAliasMer":"BRD-K50673380","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50694553","pert_iname":"BRD-K50694553","canonical_smiles":"CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1C(=O)c1ccccc1F","inchi_key":"QRPMBXIBVHHSCR-LBVMUVSTSA-N","NameAliasMer":"BRD-K50694553","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50696746","pert_iname":"BRD-K50696746","canonical_smiles":"CNC[C@H]1Oc2ncc(C#Cc3cccc(OC)c3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"FZSLNURVQGYNPU-DRSNIGMVSA-N","NameAliasMer":"BRD-K50696746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50716931","pert_iname":"BRD-K50716931","canonical_smiles":"Cc1noc(C)c1NC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]12","inchi_key":"SVQJPVUULHSFBY-ACESQOTJSA-N","NameAliasMer":"BRD-K50716931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50727748","pert_iname":"BRD-K50727748","canonical_smiles":"COc1ccc(cc1)-c1ccc2[C@@H]3[C@H](Cn2c1=O)[C@@H](CO)[C@@H](N3C(=O)NC(C)C)C(=O)NCC1CC1","inchi_key":"KGEBAFQSPNEEIE-CJTFWIGWSA-N","NameAliasMer":"BRD-K50727748","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50728502","pert_iname":"BRD-K50728502","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccc2OCOc2c1)C[C@]31CCN(CC1)C(=O)Nc1c(C)noc1C","inchi_key":"FSDCLBZDVWEDJG-DEOSSOPVSA-N","NameAliasMer":"BRD-K50728502","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50733069","pert_iname":"BRD-K50733069","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(cc2)C(F)(F)F)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VUGFGKFGZUURHO-CJYOKPGZSA-N","NameAliasMer":"BRD-K50733069","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50737884","pert_iname":"BRD-K50737884","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"GOHLAUSVLSRLLT-WYEJZRMESA-N","NameAliasMer":"BRD-K50737884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50739913","pert_iname":"BRD-K50739913","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@@H]1[C@@H](CO)N[C@H]1C#N","inchi_key":"BGJLKNVJWQWPQD-JZXOWHBKSA-N","NameAliasMer":"BRD-K50739913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50746423","pert_iname":"BRD-K50746423","canonical_smiles":"Fc1ccc(cc1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3","inchi_key":"HBYUOPZPUFKIMC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25243714","chembl_id":"CHEMBL1090774","molregno":619019,"PubChem_ID":25243714,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K50746423","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50748030","pert_iname":"BRD-K50748030","canonical_smiles":"COc1ccc(cc1)-c1ccc2N[C@@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)CN1CCOCC1","inchi_key":"VBHFXKMGVUKTSE-JHMXWDHMSA-N","is_touchstone":0,"pubchem_cid":"54664845","NameAliasMer":"BRD-K50748030","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50754265","pert_iname":"BRD-K50754265","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N(C[C@H]2C)[C@@H](C)CO)c1","inchi_key":"CFCAPIQLQJKCRL-KGVIQGDOSA-N","NameAliasMer":"BRD-K50754265","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50755896","pert_iname":"BRD-K50755896","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)N(C[C@H]1C)C(C)=O","inchi_key":"MGTDWSJKTZULMI-XVTZWQNCSA-N","NameAliasMer":"BRD-K50755896","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50761336","pert_iname":"BRD-K50761336","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"HAVPCKYPPPKWEI-ASHZAFPQSA-N","NameAliasMer":"BRD-K50761336","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50776152","pert_iname":"BRD-K50776152","canonical_smiles":"Cc1ccc(cc1)n2c(N)c(C#N)c(c(C#N)c2=O)c3ccccc3","inchi_key":"DWDWEGGEKMILES-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"824820","chembl_id":"CHEMBL1489157","molregno":913041,"PubChem_ID":824820,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K50776152","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50777342","pert_iname":"BRD-K50777342","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc3c(NC(=O)Nc4ccc(cc4)C(F)(F)F)cccc3C1=O","inchi_key":"WPBPFKXXTRHSGN-MVYHEMRASA-N","is_touchstone":0,"pubchem_cid":"44483742","NameAliasMer":"BRD-K50777342","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50790730","pert_iname":"BRD-K50790730","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CN(Cc2ccccc2)C1)C(=O)c1cccnc1","inchi_key":"LGSDFNLODLFSRV-DEOSSOPVSA-N","NameAliasMer":"BRD-K50790730","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50791850","pert_iname":"BRD-K50791850","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1","inchi_key":"WOMWNJCZYVCUPK-UMXIMWEHSA-N","NameAliasMer":"BRD-K50791850","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50791983","pert_iname":"BRD-K50791983","canonical_smiles":"CC(C)NC(=O)N1[C@@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"GQNJFXBZXQABNJ-HSALFYBXSA-N","NameAliasMer":"BRD-K50791983","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50795058","pert_iname":"BRD-K50795058","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)Cc1cccnc1","inchi_key":"GUCNCJYSBNWKMH-POJNKVRZSA-N","NameAliasMer":"BRD-K50795058","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50795243","pert_iname":"BRD-K50795243","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)Cc1ccncc1)-c1ccccc1F","inchi_key":"FYKRKSAHPADLCF-CYSDGLOUSA-N","NameAliasMer":"BRD-K50795243","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50799972","pert_iname":"BRD-K50799972","canonical_smiles":"COc1ccccc1-c1cccc(c1)-c1nc(cc2CN([C@@H](CCO)c12)[S@@](=O)C(C)(C)C)C(=O)NCc1ccncc1","inchi_key":"VTKOTAQLGFRVGB-PJVIOAIDSA-N","NameAliasMer":"BRD-K50799972","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50801330","pert_iname":"BRD-K50801330","canonical_smiles":"COc1ccccc1C#Cc2cnc3O[C@H](CN(C)S(=O)(=O)c4cn(C)cn4)[C@H](C)CN([C@H](C)CO)C(=O)c3c2","inchi_key":"RZEXHRSKTOKTQU-UMEGOILYSA-N","NameAliasMer":"BRD-K50801330","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50805111","pert_iname":"BRD-K50805111","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(CCc3ccccc3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","inchi_key":"IOFIBAZLXDARLU-YPCDYVTLSA-N","NameAliasMer":"BRD-K50805111","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50808811","pert_iname":"BRD-K50808811","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO","inchi_key":"XCDRDXJNPKYISK-ZRCAFCQKSA-N","NameAliasMer":"BRD-K50808811","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50819157","pert_iname":"BRD-K50819157","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccc2OC)C[C@H]1C","inchi_key":"ZMJDYVBEASXUEV-UDCNLSRBSA-N","NameAliasMer":"BRD-K50819157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50822286","pert_iname":"BRD-K50822286","canonical_smiles":"CCC(=O)N1CC[C@@H]2[C@H]1c1cc(ccc1N(C)[C@H]2CO)C#Cc1cccc(F)c1","inchi_key":"RNDVKKCVXISTNQ-APTRMMRNSA-N","NameAliasMer":"BRD-K50822286","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50827439","pert_iname":"BRD-K50827439","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CCCCN12)S(=O)(=O)c1cccs1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"DTWGTGRILLYOKN-AGVMNQFGSA-N","NameAliasMer":"BRD-K50827439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50832163","pert_iname":"BRD-K50832163","canonical_smiles":"CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"UIWWHFNWICLZIF-QQMNAOGKSA-N","NameAliasMer":"BRD-K50832163","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50845321","pert_iname":"BRD-K50845321","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NC3CCCC3)O[C@@H]2COc2ccc(NC(=O)c3cc(C)on3)cc2C1=O","inchi_key":"OWLQYYZEQLHDAT-AVCGJXAMSA-N","NameAliasMer":"BRD-K50845321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50846154","pert_iname":"BRD-K50846154","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"PRNQDRDIWPOXBY-ZJXZHUIYSA-N","NameAliasMer":"BRD-K50846154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50868745","pert_iname":"BRD-K50868745","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]2N(C1)C(=O)c1ccccc1","inchi_key":"AMMWEOQELITDAS-GSPCLOLRSA-N","is_touchstone":0,"pubchem_cid":"54657574","NameAliasMer":"BRD-K50868745","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50876388","pert_iname":"BRD-K50876388","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)C[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"QSJJIXXWPSYZRO-YDPGBSGYSA-N","NameAliasMer":"BRD-K50876388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50883617","pert_iname":"BRD-K50883617","canonical_smiles":"COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)c3cnccn3)[C@H](CO)O2)nn1","inchi_key":"WCJFLIIYNCSVNP-CEQIKUNHSA-N","NameAliasMer":"BRD-K50883617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50887310","pert_iname":"BRD-K50887310","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1","inchi_key":"JLPSQBARJGYMKN-NLEAXPPASA-N","NameAliasMer":"BRD-K50887310","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50890172","pert_iname":"BRD-K50890172","canonical_smiles":"CCCC(=O)N1C[C@]2(CCN(CC2)S(=O)(=O)CC)c2c([C@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"MJMXLJSDDFUPOG-HXUWFJFHSA-N","NameAliasMer":"BRD-K50890172","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50893227","pert_iname":"BRD-K50893227","canonical_smiles":"OC[C@@H]1[C@@H]([C@H](CNC(=O)c2ccncc2)N1CC1CCCC1)c1ccccc1","inchi_key":"XOPCKECUHROKNF-BHDDXSALSA-N","NameAliasMer":"BRD-K50893227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50907285","pert_iname":"BRD-K50907285","canonical_smiles":"NC(=O)C1CCN(CC1)c1nc(cs1)-c1ccc2OCCc2c1","inchi_key":"SPCADEVIMLAILT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46907734","chembl_id":"CHEMBL1707878","molregno":1088609,"PubChem_ID":46907734,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K50907285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50916779","pert_iname":"BRD-K50916779","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C1=O","inchi_key":"VCBFKXUOUMVBRD-CMSZEEODSA-N","is_touchstone":0,"pubchem_cid":"44502688","NameAliasMer":"BRD-K50916779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50929556","pert_iname":"BRD-K50929556","canonical_smiles":"CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"FEKMHVLVYAIVTJ-HKARXFIJSA-N","NameAliasMer":"BRD-K50929556","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50938873","pert_iname":"BRD-K50938873","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cc(F)ccc2F)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"UVPONYOZSFJNDG-ZHRNDHIYSA-N","NameAliasMer":"BRD-K50938873","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50943704","pert_iname":"BRD-K50943704","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2","inchi_key":"KLTTUROVXNDFDZ-SXLOBPIMSA-N","NameAliasMer":"BRD-K50943704","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50949213","pert_iname":"BRD-K50949213","canonical_smiles":"CN1CCN(CC1)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N1CC1CC1","inchi_key":"NKEKVCULWNFMKR-RLBLXZPPSA-N","NameAliasMer":"BRD-K50949213","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50953983","pert_iname":"BRD-K50953983","canonical_smiles":"COc1cccc(CN2C[C@]3(CCN(CC3)S(C)(=O)=O)c3c([C@@H]2CO)n(C)c2cc(OC)ccc32)c1","inchi_key":"VAFFSZLLIFAKOL-DEOSSOPVSA-N","NameAliasMer":"BRD-K50953983","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50965411","pert_iname":"BRD-K50965411","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc3cc(C#Cc4ccccc4F)ccc3S1(=O)=O","inchi_key":"FRFGYBSWUNYCIP-TYPXCFOJSA-N","NameAliasMer":"BRD-K50965411","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50974880","pert_iname":"BRD-K50974880","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)NCCOC)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"RVSYYJUWHXUHRD-IEZWGBDMSA-N","NameAliasMer":"BRD-K50974880","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50981189","pert_iname":"BRD-K50981189","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccccc2OC)C[C@@H]1C","inchi_key":"ZMJDYVBEASXUEV-DGUDUIIESA-N","NameAliasMer":"BRD-K50981189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50984462","pert_iname":"BRD-K50984462","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"ULFQVHHILZHREN-DMPWYTOCSA-N","NameAliasMer":"BRD-K50984462","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K50986888","pert_iname":"BRD-K50986888","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N([C@H]1C#N)S(C)(=O)=O","inchi_key":"COUPNDMEVDHIHS-ULQDDVLXSA-N","NameAliasMer":"BRD-K50986888","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50990408","pert_iname":"BRD-K50990408","canonical_smiles":"COc1ccccc1CN1[C@H]2CNC[C@@H]1[C@H]2c1ccc(cc1)-c1cccc(c1)C#N","inchi_key":"DZFUMUWZXBFXFA-XNSYCPOSSA-N","NameAliasMer":"BRD-K50990408","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51004501","pert_iname":"BRD-K51004501","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc3cc(ccc3S1(=O)=O)c4cccc(C#N)c4","inchi_key":"PCKDIUISIKHUJW-MPCDZSKCSA-N","NameAliasMer":"BRD-K51004501","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51019170","pert_iname":"BRD-K51019170","canonical_smiles":"CC(C)OC(=O)N(C)C[C@@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"JTQSYHMCCHKQKK-DFIYOIEZSA-N","NameAliasMer":"BRD-K51019170","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51030799","pert_iname":"BRD-K51030799","canonical_smiles":"COc1cccc(CN2C[C@]3(CN(C)C3)c3c([C@H]2CO)n(C)c2cc(OC)ccc32)c1","inchi_key":"FSNYHUWNWFSPCW-JOCHJYFZSA-N","NameAliasMer":"BRD-K51030799","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51031805","pert_iname":"BRD-K51031805","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"HVNBSBCCDAKDPU-TYBLODHISA-N","is_touchstone":0,"pubchem_cid":"54618881","chembl_id":"CHEMBL2362330","molregno":1539519,"PubChem_ID":54618881,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K51031805","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51034923","pert_iname":"BRD-K51034923","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@H](CC(=O)N5CCCCC5)O[C@H]4CO)c3c2","inchi_key":"RXCSFWYPJHKPEM-WUHHYYHUSA-N","is_touchstone":0,"pubchem_cid":"54646561","NameAliasMer":"BRD-K51034923","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51036109","pert_iname":"BRD-K51036109","canonical_smiles":"CS(=O)(=O)N1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]12)C(=O)NCCc1ccncc1","inchi_key":"BCVWPOWNMNUOMW-RLBLXZPPSA-N","NameAliasMer":"BRD-K51036109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51040159","pert_iname":"BRD-K51040159","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccn3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"NFKQXDUJHPCZLU-IECBHUPTSA-N","NameAliasMer":"BRD-K51040159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51041684","pert_iname":"BRD-K51041684","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1cccnc1)C(=O)N1CCc2ccccc2C1","inchi_key":"MWNPJFSJRUIJTE-MIKJVJEASA-N","is_touchstone":0,"pubchem_cid":"54649337","NameAliasMer":"BRD-K51041684","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51047687","pert_iname":"BRD-K51047687","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)Nc4ccc(cc4)C(F)(F)F)cccc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"FGZYRMRERWZGKV-YHGPEZAFSA-N","is_touchstone":0,"pubchem_cid":"44495717","chembl_id":"CHEMBL2139560","molregno":1411511,"PubChem_ID":44495717,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K51047687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51050139","pert_iname":"BRD-K51050139","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)Nc3cc(F)ccc3F)c3ccccc23)N1Cc1cccnc1","inchi_key":"FGRNHJGXTXXJTE-RJGXRXQPSA-N","NameAliasMer":"BRD-K51050139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51050762","pert_iname":"BRD-K51050762","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCc3ccccc3C2)CC[C@H]1NC(=O)Nc1cc(F)ccc1F","inchi_key":"BOSRLBMZBBTOKS-DWLFOUALSA-N","NameAliasMer":"BRD-K51050762","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51052187","pert_iname":"BRD-K51052187","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3OC)cc2OC[C@H](C)N(C[C@@H]1C)C(C)=O","inchi_key":"NNPXJSNOAUXSRD-DPOKWSEZSA-N","NameAliasMer":"BRD-K51052187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51068004","pert_iname":"BRD-K51068004","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)Nc3nccs3)CC[C@H]2N(Cc2cc(F)cc(F)c2)C1","inchi_key":"HLMLEGKKEQKEEG-OKYOBFRVSA-N","NameAliasMer":"BRD-K51068004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51072560","pert_iname":"BRD-K51072560","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc(c2)C(=O)O)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"LTECXWQWCPQLLD-ZTNZZFSWSA-N","NameAliasMer":"BRD-K51072560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51083659","pert_iname":"BRD-K51083659","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@@H](CN(C)S(=O)(=O)c4ccc(OC)cc4)[C@@H](C)CN([C@H](C)CO)C(=O)Cc3c2","inchi_key":"RFGPXVMTNFVDAR-ZQLNOWDWSA-N","is_touchstone":0,"pubchem_cid":"44490299","NameAliasMer":"BRD-K51083659","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51088127","pert_iname":"BRD-K51088127","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)[C@H](CN(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N)OC","inchi_key":"YDHXSWOLXDIZHC-PIXNORKHSA-N","NameAliasMer":"BRD-K51088127","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51102238","pert_iname":"BRD-K51102238","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)Cc1ccccn1)-c1cccc(F)c1","inchi_key":"GZOHHZSSNRGAHO-ZWSUVBHBSA-N","NameAliasMer":"BRD-K51102238","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51106788","pert_iname":"BRD-K51106788","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccccc2)OCc3cn(CCCC1=O)nn3","inchi_key":"NWYXEXAEFWIOJN-OPYAIIAOSA-N","NameAliasMer":"BRD-K51106788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51106827","pert_iname":"BRD-K51106827","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C)cc2)OCc3cn(CCCC1=O)nn3","inchi_key":"XSAFYGBYABXFOO-ZRCGQRJVSA-N","NameAliasMer":"BRD-K51106827","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51126483","pert_iname":"BRD-K51126483","canonical_smiles":"Cc1nc2ccccn2c1C(O)(c1ccccc1)c1ccccc1","inchi_key":"IYCORSIGYKHFOX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44634510","chembl_id":"CHEMBL1474508","molregno":898392,"PubChem_ID":44634510,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K51126483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51126488","pert_iname":"BRD-K51126488","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc23)[C@H](CO)O1","inchi_key":"HTNOASUNFPMBNX-DCZASFAJSA-N","NameAliasMer":"BRD-K51126488","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51133104","pert_iname":"BRD-K51133104","canonical_smiles":"OC[C@H]1Nc2ccc(Br)cc2[C@@H]2[C@H]1CCN2C(=O)Cc1ccncc1","inchi_key":"SMISTCVGXCUIKS-YJLNNSPDSA-N","NameAliasMer":"BRD-K51133104","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51134784","pert_iname":"BRD-K51134784","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CN(Cc4ccncc4)C3)C(=O)CC3CC3)n(C)c2c1","inchi_key":"BUWFSNNSDIMSNN-HSZRJFAPSA-N","NameAliasMer":"BRD-K51134784","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51140856","pert_iname":"BRD-K51140856","canonical_smiles":"C(Nc1ncnc2ccc(cc12)c3ccc4OCCOc4c3)c5cccs5","inchi_key":"GFOASKPCKCZBDL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142052","chembl_id":"CHEMBL566687","molregno":576962,"PubChem_ID":44142052,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K51140856","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51141297","pert_iname":"BRD-K51141297","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"APPCZAALLCDYNG-MDZRGWNJSA-N","NameAliasMer":"BRD-K51141297","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51143622","pert_iname":"BRD-K51143622","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)N[C@H](C)c2ccccc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"WVFRUYXRTWIHMU-NBTLCYJSSA-N","NameAliasMer":"BRD-K51143622","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51147043","pert_iname":"BRD-K51147043","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N(Cc2ccncc2)[C@H]1C(=O)NCC(F)(F)F","inchi_key":"VFFISKNUVGRLDD-KRXUUXHPSA-N","NameAliasMer":"BRD-K51147043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51147721","pert_iname":"BRD-K51147721","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)CN1CCOCC1","inchi_key":"UGPRBZOFAYTTOL-JXQFQVJHSA-N","NameAliasMer":"BRD-K51147721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51155404","pert_iname":"BRD-K51155404","canonical_smiles":"Cc1ccc2oc(NC3=NC4=C(C(=O)CCC4)C4(CCCC4)N3)nc2c1","inchi_key":"MYMVEHVNNYORLV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"56643195","NameAliasMer":"BRD-K51155404","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51164721","pert_iname":"BRD-K51164721","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3c(NS(=O)(=O)C)cccc3C1=O","inchi_key":"DFZXWWYSPBEGFY-ZMPRRUGASA-N","is_touchstone":0,"pubchem_cid":"44491334","NameAliasMer":"BRD-K51164721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51166678","pert_iname":"BRD-K51166678","canonical_smiles":"C(N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1cccnc1)c1ccc2OCOc2c1","inchi_key":"WBGXRZPLVSELSO-RUMRUAAYSA-N","is_touchstone":0,"pubchem_cid":"60184853","NameAliasMer":"BRD-K51166678","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51169491","pert_iname":"BRD-K51169491","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc3cc(ccc3S1(=O)=O)c4ccc(cc4)C(=O)N(C)C","inchi_key":"SWUCWXMCDNCWDY-KYTVRQNUSA-N","NameAliasMer":"BRD-K51169491","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51179640","pert_iname":"BRD-K51179640","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@H]1C","inchi_key":"XLOJZIOISXYGBL-IPVFLDMMSA-N","NameAliasMer":"BRD-K51179640","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51181663","pert_iname":"BRD-K51181663","canonical_smiles":"COc1ccccc1C(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)NCCc4ccncc4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"PQVOHAVDCPBJEV-DLNIMUOOSA-N","NameAliasMer":"BRD-K51181663","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51186655","pert_iname":"BRD-K51186655","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"ISBRQPNQXSURAN-XASBYKNISA-N","NameAliasMer":"BRD-K51186655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51189903","pert_iname":"BRD-K51189903","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"GEPQSEIVCGMSGO-WTRZPYMOSA-N","is_touchstone":0,"pubchem_cid":"44486410","chembl_id":"CHEMBL1986318","molregno":1307609,"PubChem_ID":44486410,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K51189903","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51197994","pert_iname":"BRD-K51197994","canonical_smiles":"COc1cccc(CN(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@H]2C)[C@H](C)CO)nn3)c1","inchi_key":"RQWMQWHENJCHFR-DNVFCKCGSA-N","NameAliasMer":"BRD-K51197994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51201721","pert_iname":"BRD-K51201721","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NC4CCCC4)O[C@@H]3CO)c2c1","inchi_key":"BEWGTMHICYCEOA-IHMNZUQTSA-N","NameAliasMer":"BRD-K51201721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51202492","pert_iname":"BRD-K51202492","canonical_smiles":"COCC#Cc1cnc2O[C@@H](CN(C)C(=O)Nc3cc(F)ccc3F)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"SYMAGNSCDPNOSH-MFEFFIJZSA-N","NameAliasMer":"BRD-K51202492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51216807","pert_iname":"BRD-K51216807","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"HPUYAVSHZWULCP-QRRVGDGBSA-N","NameAliasMer":"BRD-K51216807","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51217456","pert_iname":"BRD-K51217456","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1cccnc1","inchi_key":"DILHJWACXDWAEF-RHGYRFJNSA-N","NameAliasMer":"BRD-K51217456","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51218228","pert_iname":"BRD-K51218228","canonical_smiles":"OC[C@H]1N[C@@H](CN(CC2CCC2)C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1","inchi_key":"DMHXWWBXSKPLMN-BHDDXSALSA-N","NameAliasMer":"BRD-K51218228","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51220638","pert_iname":"BRD-K51220638","canonical_smiles":"CN1[C@@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)-c1ccccc1F)C(=O)Cc1ccccn1","inchi_key":"KVGREMBJHWKQAV-UGIARPQZSA-N","NameAliasMer":"BRD-K51220638","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51234905","pert_iname":"BRD-K51234905","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc3ncc(cc3C1=O)c4ccccc4F","inchi_key":"YCBIAWRDDHRJGU-DGGJZMOXSA-N","NameAliasMer":"BRD-K51234905","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51241952","pert_iname":"BRD-K51241952","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(Cc3ccccc3)nn2)CC[C@H]1NC(=O)Nc1cccc(Cl)c1","inchi_key":"QIJBHKKZJCMHEO-DNVJHFABSA-N","NameAliasMer":"BRD-K51241952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51252203","pert_iname":"BRD-K51252203","canonical_smiles":"CC(C)C#Cc1cnc2O[C@@H](CN(C)Cc3cncnc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"KVTAKNNJYPDOHV-PWHSHALESA-N","NameAliasMer":"BRD-K51252203","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51257364","pert_iname":"BRD-K51257364","canonical_smiles":"CCC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3cc(F)cc(F)c3)CC[C@H]12","inchi_key":"LJZGTTWSAOWWCB-AKHDSKFASA-N","NameAliasMer":"BRD-K51257364","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51322285","pert_iname":"BRD-K51322285","canonical_smiles":"COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)N(C)C)CC[C@H]23)c1","inchi_key":"SSPYWNJKRFMGCQ-XGXHKWSGSA-N","NameAliasMer":"BRD-K51322285","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51338042","pert_iname":"BRD-K51338042","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)C1CCOCC1","inchi_key":"AJBUMCZTMHNJAQ-NUNAXRQHSA-N","NameAliasMer":"BRD-K51338042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51339020","pert_iname":"BRD-K51339020","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCCN2CCOCC2)C=C[C@@H]1NS(=O)(=O)c1ccccc1F","inchi_key":"XLDWFJCTUAPIOT-YTQUADARSA-N","NameAliasMer":"BRD-K51339020","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51358551","pert_iname":"BRD-K51358551","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(CCCCN12)S(=O)(=O)c1ccccc1)c1ccc(cc1)C#CC1CCCC1","inchi_key":"OYGJGQMEHJXORO-PKTNWEFCSA-N","NameAliasMer":"BRD-K51358551","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51361049","pert_iname":"BRD-K51361049","canonical_smiles":"COc1cccc(CNC(=O)c2cc3CN([C@H](CCO)c3c(n2)-c2cccc(c2)-c2cccc(c2)C#N)[S@](=O)C(C)(C)C)c1","inchi_key":"ARPJWHDFQDPYLK-VRESAINUSA-N","NameAliasMer":"BRD-K51361049","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51368944","pert_iname":"BRD-K51368944","canonical_smiles":"COc1ccc2c3c([C@H](CO)NC[C@]33CN(C3)C(=O)CC3CC3)n(C)c2c1","inchi_key":"VJUFLZFKXZVQNQ-INIZCTEOSA-N","NameAliasMer":"BRD-K51368944","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51377689","pert_iname":"BRD-K51377689","canonical_smiles":"Cn1nnnc1Sc2ncnc3scc(c4ccccc4C(F)(F)F)c23","inchi_key":"PPVZUZPOOWQBMA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142132","chembl_id":"CHEMBL1436077","molregno":859961,"PubChem_ID":44142132,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K51377689","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51381937","pert_iname":"BRD-K51381937","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C","inchi_key":"ZYUAJIZJWFLNII-PBDKAQRYSA-N","NameAliasMer":"BRD-K51381937","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51390731","pert_iname":"BRD-K51390731","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@H]1[C@H](CO)N(C(=O)C2CC2)C11CN(C1)C(C)=O","inchi_key":"HQHSKBWLUMIXTE-GOTSBHOMSA-N","NameAliasMer":"BRD-K51390731","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51390937","pert_iname":"BRD-K51390937","canonical_smiles":"COCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"KFBFJFZZVCOITQ-GJYPPUQNSA-N","NameAliasMer":"BRD-K51390937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51392039","pert_iname":"BRD-K51392039","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4cccnc4)O[C@@H]3CO)c2c1","inchi_key":"HQZJCXNXJWTAKA-RWSUSOHTSA-N","NameAliasMer":"BRD-K51392039","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51395794","pert_iname":"BRD-K51395794","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc2N[C@@H](CO)[C@H]3CCN([C@H]3c2c1)S(=O)(=O)c1ccc(C)cc1","inchi_key":"QIBNXIMKUIWRFU-DURWQBQJSA-N","NameAliasMer":"BRD-K51395794","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51410836","pert_iname":"BRD-K51410836","canonical_smiles":"CCS(=O)(=O)N1C[C@@]2(C1)CN([C@H](CO)c1[nH]c3cc(OC)ccc3c21)C(=O)c1ccc(F)cc1","inchi_key":"NSLDSLPHAKJPDW-HXUWFJFHSA-N","NameAliasMer":"BRD-K51410836","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51413232","pert_iname":"BRD-K51413232","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"JEEWDARUSPNTGW-PZTYDPALSA-N","NameAliasMer":"BRD-K51413232","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51428159","pert_iname":"BRD-K51428159","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)C1CCC1)C#Cc1cccc(F)c1","inchi_key":"KGLZMHKBWIWKBY-AGILITTLSA-N","NameAliasMer":"BRD-K51428159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51431550","pert_iname":"BRD-K51431550","canonical_smiles":"CN1[C@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)-c1cccc(c1)C#N)C(=O)CC1CC1","inchi_key":"FSPATWAOIFILJZ-ZWSUVBHBSA-N","NameAliasMer":"BRD-K51431550","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51454562","pert_iname":"BRD-K51454562","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"GEPQSEIVCGMSGO-BEXWAKDESA-N","is_touchstone":0,"pubchem_cid":"44485781","chembl_id":"CHEMBL1965318","molregno":1286609,"PubChem_ID":44485781,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K51454562","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51457407","pert_iname":"BRD-K51457407","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)NCc3ccccc3Cl)CC[C@@H]2N(Cc2nccs2)C1","inchi_key":"VRNJYJIECLSBHX-LCLWPZTBSA-N","NameAliasMer":"BRD-K51457407","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51471107","pert_iname":"BRD-K51471107","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1)c1ccccc1","inchi_key":"UIBIEJVTTJAUBZ-BPRLDMBXSA-N","NameAliasMer":"BRD-K51471107","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51475868","pert_iname":"BRD-K51475868","canonical_smiles":"COCC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)C1CCCCC1","inchi_key":"KDYLLPKCSGYBGM-XJUOHMSHSA-N","NameAliasMer":"BRD-K51475868","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51498721","pert_iname":"BRD-K51498721","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H]2CNC[C@H]1N2C(=O)Nc1ccccc1F","inchi_key":"UWENYPRZIHDRFG-BKFWDETESA-N","NameAliasMer":"BRD-K51498721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51502980","pert_iname":"BRD-K51502980","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"VEFOSOMUCSIFLK-TWFHAPMSSA-N","NameAliasMer":"BRD-K51502980","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51511759","pert_iname":"BRD-K51511759","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"ULSHRNFHFOMVNH-DWAIMSSFSA-N","is_touchstone":0,"pubchem_cid":"44498675","chembl_id":"CHEMBL2362745","molregno":1539934,"PubChem_ID":44498675,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K51511759","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51512723","pert_iname":"BRD-K51512723","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc3cc(C#CC4CCCC4)ccc3S1(=O)=O","inchi_key":"GVDJVSBPXRZCOM-YPCDYVTLSA-N","NameAliasMer":"BRD-K51512723","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51522005","pert_iname":"BRD-K51522005","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C1=O","inchi_key":"YKADZYQVAJPHMU-QTGLSOTKSA-N","is_touchstone":0,"pubchem_cid":"54617019","NameAliasMer":"BRD-K51522005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51530321","pert_iname":"BRD-K51530321","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"SIEZSLVXLUPDNY-NWWGNFDPSA-N","NameAliasMer":"BRD-K51530321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51538472","pert_iname":"BRD-K51538472","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccc1","inchi_key":"JFYAEFCKASRCBE-JXQFQVJHSA-N","NameAliasMer":"BRD-K51538472","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51556300","pert_iname":"BRD-K51556300","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4ccc(NC(=O)CCCCCC(=O)Nc5ccccc5N)cc4CC1=O","inchi_key":"VYCOOHAMPRTWAW-UTLSLIQUSA-N","is_touchstone":0,"pubchem_cid":"44506645","NameAliasMer":"BRD-K51556300","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51556413","pert_iname":"BRD-K51556413","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)[C@H]2CCCN2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"QNPXTRYBNJAKIP-VPCISXJNSA-N","NameAliasMer":"BRD-K51556413","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51556457","pert_iname":"BRD-K51556457","canonical_smiles":"CCCNC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)c1cccnc1","inchi_key":"ZYUYZWWPPXICDD-RTBURBONSA-N","NameAliasMer":"BRD-K51556457","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51557114","pert_iname":"BRD-K51557114","canonical_smiles":"CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCC(=O)O","inchi_key":"YLEARPUNMCCKMP-DOFZRALJSA-N","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-K51557114","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51569524","pert_iname":"BRD-K51569524","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCc3cn(CCCC1=O)nn3","inchi_key":"NSEOCVGIAYKUAZ-MBOZVWFJSA-N","NameAliasMer":"BRD-K51569524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51574318","pert_iname":"BRD-K51574318","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(F)c2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"QBEIQJOXWRLXRW-UETOGOEVSA-N","NameAliasMer":"BRD-K51574318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51579714","pert_iname":"BRD-K51579714","canonical_smiles":"COCC(=O)N1[C@H](CO)[C@H]([C@@H]1CN(C)C(=O)c1ccncc1)c1ccccc1","inchi_key":"GHQLUPTZEWPGCO-NSHGMRRFSA-N","NameAliasMer":"BRD-K51579714","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51643793","pert_iname":"BRD-K51643793","canonical_smiles":"CO[C@@H](C(=O)N(C)C[C@@H]1OCc2ccccc2-c3c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c4ccccc34)c5ccccc5","inchi_key":"ZXKFKEACMTVYCV-HWQLMJRHSA-N","NameAliasMer":"BRD-K51643793","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51662742","pert_iname":"BRD-K51662742","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@H]2C)[C@H](C)CO","inchi_key":"GTRXSASKUSVSHJ-IEOSBIPESA-N","NameAliasMer":"BRD-K51662742","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51696048","pert_iname":"BRD-K51696048","canonical_smiles":"[O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccccc4Cl)cc1","inchi_key":"FUGVWRCCVMXWPU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1349139","NameAliasMer":"BRD-K51696048","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51725102","pert_iname":"BRD-K51725102","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]1C)OC","inchi_key":"ZGJMWZDWXNCIBA-PMAPCBKXSA-N","NameAliasMer":"BRD-K51725102","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51733045","pert_iname":"BRD-K51733045","canonical_smiles":"COCC(=O)NC[C@@H]1[C@H]([C@H](CO)N1C(=O)c1ccccc1)c1ccccc1","inchi_key":"HYTBDRSJFLLOBU-WSTZPKSXSA-N","NameAliasMer":"BRD-K51733045","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51750373","pert_iname":"BRD-K51750373","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(Cc3cccnc3)C[C@@H]12","inchi_key":"KXRXTXUVUAPZFH-NHKHRBQYSA-N","is_touchstone":0,"pubchem_cid":"54669183","NameAliasMer":"BRD-K51750373","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51753035","pert_iname":"BRD-K51753035","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1cccnc1","inchi_key":"REQXYHQUJXPQQP-JBRSBNLGSA-N","NameAliasMer":"BRD-K51753035","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51757031","pert_iname":"BRD-K51757031","canonical_smiles":"C[C@H](O)C#Cc1ccc2c(O[C@H](CN(C)Cc3ccc(cc3)c4ccccc4)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"AXBJPSYRCLUHNL-AOHZZOSCSA-N","NameAliasMer":"BRD-K51757031","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51774400","pert_iname":"BRD-K51774400","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]2N(Cc2cccc(Cl)c2)C1","inchi_key":"UWGYAIIPASVTSB-UARRHKHWSA-N","NameAliasMer":"BRD-K51774400","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51774655","pert_iname":"BRD-K51774655","canonical_smiles":"COc1ccc2cc3cc(sc3nc2c1)C(=O)Nc1ccc(F)cc1","inchi_key":"AAMJLKLREADUIZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"22434552","NameAliasMer":"BRD-K51774655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51776699","pert_iname":"BRD-K51776699","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"YAQCSVWFCUIVLJ-BVFVYWQFSA-N","NameAliasMer":"BRD-K51776699","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51791261","pert_iname":"BRD-K51791261","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3OCOc3c2)Oc4cc(ccc4S1(=O)=O)c5ccccc5","inchi_key":"YBZIDMTZSSULOY-JVAFGIKQSA-N","NameAliasMer":"BRD-K51791261","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51791390","pert_iname":"BRD-K51791390","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4c(NC(=O)c5ccc(cc5)c6nccs6)cccc4C1=O","inchi_key":"UIWHTZIAIXNFGN-SFXKCFQESA-N","is_touchstone":0,"pubchem_cid":"44506865","chembl_id":"CHEMBL2142684","molregno":1414635,"PubChem_ID":44506865,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K51791390","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51797651","pert_iname":"BRD-K51797651","canonical_smiles":"CCS(=O)(=O)N1C[C@@]2(C1)CN(Cc1cccc(Cl)c1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C","inchi_key":"GOQJZKLLZQSRHQ-QFIPXVFZSA-N","NameAliasMer":"BRD-K51797651","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51803154","pert_iname":"BRD-K51803154","canonical_smiles":"COc1ccccc1C#Cc2cnc3O[C@H](CN(C)C(=O)c4ccc5OCOc5c4)[C@H](C)CN([C@@H](C)CO)C(=O)c3c2","inchi_key":"MIOBFWIJYZOKSQ-HNMNOHOESA-N","NameAliasMer":"BRD-K51803154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51810646","pert_iname":"BRD-K51810646","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)C2CCCCC2)CC[C@H]1NC(=O)Nc1ccccc1F","inchi_key":"ABKGFAHRWOKBSI-PWIZWCRZSA-N","is_touchstone":0,"pubchem_cid":"54638846","NameAliasMer":"BRD-K51810646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51812182","pert_iname":"BRD-K51812182","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1)c1ccccc1","inchi_key":"UIBIEJVTTJAUBZ-SJJZSITHSA-N","NameAliasMer":"BRD-K51812182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51823671","pert_iname":"BRD-K51823671","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Cn4cnnn4)cc3C1=O","inchi_key":"COIGCJCCSTWSLX-LLJLJFOGSA-N","NameAliasMer":"BRD-K51823671","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51825814","pert_iname":"BRD-K51825814","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"HZCFRKFPOJNJBV-VDXPONGZSA-N","NameAliasMer":"BRD-K51825814","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51826244","pert_iname":"BRD-K51826244","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N[C@@H]1C(=O)N1CCC(Cc2ccccc2)CC1","inchi_key":"FDPYZAHJFSZBPH-KWNVVKLJSA-N","NameAliasMer":"BRD-K51826244","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51832753","pert_iname":"BRD-K51832753","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2c(C)noc2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"LBGXIXNVJUEMSO-OWOAZTCBSA-N","NameAliasMer":"BRD-K51832753","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51844455","pert_iname":"BRD-K51844455","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1ccc2OCOc2c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"ADONDIFMYIEKMI-STSQHVNTSA-N","NameAliasMer":"BRD-K51844455","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51846078","pert_iname":"BRD-K51846078","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C1=O","inchi_key":"YKADZYQVAJPHMU-RLAUMFLLSA-N","is_touchstone":0,"pubchem_cid":"44501759","NameAliasMer":"BRD-K51846078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51848823","pert_iname":"BRD-K51848823","canonical_smiles":"CC(C)C#Cc1cnc2O[C@H](CN(C)C(=O)c3cccnc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"YBQMRNJYNXSOKR-DNVFCKCGSA-N","NameAliasMer":"BRD-K51848823","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51849024","pert_iname":"BRD-K51849024","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccc(cc3)-c3ccccn3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"DHPIXDXHWYRYQT-ULPIOCOXSA-N","NameAliasMer":"BRD-K51849024","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51849212","pert_iname":"BRD-K51849212","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Cn4cnnn4)cc3C1=O","inchi_key":"COIGCJCCSTWSLX-XFAGBWLFSA-N","is_touchstone":0,"pubchem_cid":"44484281","NameAliasMer":"BRD-K51849212","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51862446","pert_iname":"BRD-K51862446","canonical_smiles":"OC[C@H]1[C@H]([C@H](C#N)N1C(=O)CN1CCOCC1)c1ccc(cc1)C1=CCCCC1","inchi_key":"FZARLNUCAVCJAO-FUDKSRODSA-N","is_touchstone":0,"pubchem_cid":"54650446","NameAliasMer":"BRD-K51862446","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51878684","pert_iname":"BRD-K51878684","canonical_smiles":"CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1Cc1ccccc1F","inchi_key":"MVKXBUFIGWZLPT-RLBRRGQKSA-N","is_touchstone":0,"pubchem_cid":"54662640","NameAliasMer":"BRD-K51878684","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51888384","pert_iname":"BRD-K51888384","canonical_smiles":"CN1[C@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)-c1cccc(F)c1)C(=O)Cc1cccnc1","inchi_key":"GPKOVPMMPCOHRN-YMVVMYQSSA-N","NameAliasMer":"BRD-K51888384","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51894281","pert_iname":"BRD-K51894281","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)NCc5ccccn5)O[C@@H]4CO)c3c2)cc1","inchi_key":"FWDZHOQSJMEDFJ-JZEPBHRJSA-N","NameAliasMer":"BRD-K51894281","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51895259","pert_iname":"BRD-K51895259","canonical_smiles":"CCc1cnc(s1)N1[C@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"IQRVCTXELZIWDH-HBMCJLEFSA-N","NameAliasMer":"BRD-K51895259","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51896917","pert_iname":"BRD-K51896917","canonical_smiles":"CC(=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc2NC(=O)CCc2c1","inchi_key":"HDPBJXKGFKDUCY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"8460266","chembl_id":"CHEMBL2181105","molregno":1441927,"PubChem_ID":8460266,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K51896917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51908245","pert_iname":"BRD-K51908245","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H]3O[C@H](CC(=O)NCc4cccc(F)c4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"BYJFOJVMGKORHN-ODGPQVTHSA-N","NameAliasMer":"BRD-K51908245","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51911655","pert_iname":"BRD-K51911655","canonical_smiles":"C(C1CC1)N1[C@H]2CNC[C@@H]1[C@H]2c1ccc(cc1)-c1cccnc1","inchi_key":"VZJRRPWIPSDEJJ-ACDBMABISA-N","is_touchstone":0,"pubchem_cid":"60184987","NameAliasMer":"BRD-K51911655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51916742","pert_iname":"BRD-K51916742","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)c1cnccn1)c1ccc(cc1)C#CCc1ccccc1","inchi_key":"HZKQITYUCMARAH-KYPHJKQUSA-N","is_touchstone":0,"pubchem_cid":"60182932","chembl_id":"CHEMBL3560290","molregno":1942041,"PubChem_ID":60182932,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K51916742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51919154","pert_iname":"BRD-K51919154","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CNCC2=O","inchi_key":"FNXSKSRVFULQKU-HBFSDRIKSA-N","NameAliasMer":"BRD-K51919154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51922621","pert_iname":"BRD-K51922621","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C(=O)Nc3ccccc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"GBDHSNMZLIRBLK-RZDWVWPCSA-N","NameAliasMer":"BRD-K51922621","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51930253","pert_iname":"BRD-K51930253","canonical_smiles":"CCCC(=O)N1CC[C@@]2(CC1)CN([C@H](CO)c1c2c2ccc(OC)cc2n1C)C(C)=O","inchi_key":"LQHPTFMCEXWYJV-HXUWFJFHSA-N","NameAliasMer":"BRD-K51930253","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51934037","pert_iname":"BRD-K51934037","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc3cc(ccc3S1(=O)=O)c4ccccc4","inchi_key":"PQKQYADLQUPHGU-GNMOFYLKSA-N","is_touchstone":0,"pubchem_cid":"54624541","NameAliasMer":"BRD-K51934037","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51951665","pert_iname":"BRD-K51951665","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@H](N2)[C@H]1C(=O)NCc1cc(F)cc(F)c1","inchi_key":"ZFBXTHNADMEDJT-KNCCTNLNSA-N","NameAliasMer":"BRD-K51951665","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51954117","pert_iname":"BRD-K51954117","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3c(NC(=O)NC4CCCCC4)cccc3C1=O","inchi_key":"NHGHJDDGJPIKGB-GNMOFYLKSA-N","is_touchstone":0,"pubchem_cid":"44494652","chembl_id":"CHEMBL2134537","molregno":1406488,"PubChem_ID":44494652,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K51954117","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51961561","pert_iname":"BRD-K51961561","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2","inchi_key":"NXPHSKBMFHKARG-IRWJRLHMSA-N","NameAliasMer":"BRD-K51961561","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51970157","pert_iname":"BRD-K51970157","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCOCC2)Oc3ncc(cc3C1=O)c4ccccc4C","inchi_key":"FYFMBGLCGCZKSP-LZCXECNNSA-N","is_touchstone":0,"pubchem_cid":"54627270","NameAliasMer":"BRD-K51970157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51971121","pert_iname":"BRD-K51971121","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34)[C@@H](CO)O2","inchi_key":"SYQUHMCSVCULSJ-PKZARACNSA-N","NameAliasMer":"BRD-K51971121","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51973945","pert_iname":"BRD-K51973945","canonical_smiles":"O=C(NC1CCCCC1)C2(CCCCC2)N(Cc3ccco3)C(=O)c4ccccn4","inchi_key":"LKMUXDJRCIBCRA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3950926","chembl_id":"CHEMBL1480657","molregno":904541,"PubChem_ID":3950926,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K51973945","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51975159","pert_iname":"BRD-K51975159","canonical_smiles":"COCC(=O)N1[C@H](CO)[C@@H]2[C@H]1CN(C(=O)Nc1cc(F)ccc1F)c1ccccc21","inchi_key":"VUMKAXCAFCSXAP-GGPKGHCWSA-N","NameAliasMer":"BRD-K51975159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51981081","pert_iname":"BRD-K51981081","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"LMYACBAJSFEPOG-LIHQSLCGSA-N","NameAliasMer":"BRD-K51981081","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51993206","pert_iname":"BRD-K51993206","canonical_smiles":"OC[C@@H]1[C@H]([C@H](C#N)N1C(=O)c1cccc(F)c1)c1ccc(cc1)C1=CCCCC1","inchi_key":"BSEGMNXKWUIHHS-ZRBLBEILSA-N","is_touchstone":0,"pubchem_cid":"54649947","NameAliasMer":"BRD-K51993206","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51998640","pert_iname":"BRD-K51998640","canonical_smiles":"CN(C)c1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4ccccn4)O[C@@H]3CO)c2c1","inchi_key":"PSRJUTPUZRNONK-ZLLBNUPZSA-N","NameAliasMer":"BRD-K51998640","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52006320","pert_iname":"BRD-K52006320","canonical_smiles":"CCC(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)-c1ccc(cc1)C#N","inchi_key":"DEKGAOOYVBFWKT-QTEQDKRBSA-N","is_touchstone":0,"pubchem_cid":"60191375","NameAliasMer":"BRD-K52006320","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52012504","pert_iname":"BRD-K52012504","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cc(F)ccc2F)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"UVPONYOZSFJNDG-YKNOVDGGSA-N","NameAliasMer":"BRD-K52012504","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52032805","pert_iname":"BRD-K52032805","canonical_smiles":"CCCN(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO)c3cccc(F)c3","inchi_key":"BJNIKYIOOVPCTN-BSRJHKFKSA-N","NameAliasMer":"BRD-K52032805","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52044217","pert_iname":"BRD-K52044217","canonical_smiles":"CNC[C@@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"IJNNGEYJEFGHTL-ZQIUZPCESA-N","NameAliasMer":"BRD-K52044217","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52045590","pert_iname":"BRD-K52045590","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)C6CCOCC6)cc45","inchi_key":"MARYDHBQWVLAFX-XXKKVQIQSA-N","NameAliasMer":"BRD-K52045590","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52047117","pert_iname":"BRD-K52047117","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4ccc5OCOc5c4)O[C@@H]3CO)c2c1","inchi_key":"WTUFVLVPXRCGPW-ZOFLEUFXSA-N","is_touchstone":0,"pubchem_cid":"54647489","NameAliasMer":"BRD-K52047117","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52047316","pert_iname":"BRD-K52047316","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](CN(C)Cc4ccc5OCOc5c4)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","inchi_key":"NGRSXEMLDRQNMH-KSWJDTNCSA-N","NameAliasMer":"BRD-K52047316","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52062350","pert_iname":"BRD-K52062350","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc3ncc(cc3C1=O)c4cccc(C#N)c4","inchi_key":"ZNOUXTLFAUQIIE-BVFVYWQFSA-N","NameAliasMer":"BRD-K52062350","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52071480","pert_iname":"BRD-K52071480","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(C(=O)CC(F)(F)F)c3ccccc23)N1C(=O)C1CC1","inchi_key":"FZJHIVUYMAQMIZ-FMKPAKJESA-N","NameAliasMer":"BRD-K52071480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52076988","pert_iname":"BRD-K52076988","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3F)cc2OC[C@@H](C)NC[C@H]1C","inchi_key":"DHNAZJFKQHWVTC-WHSLLNHNSA-N","NameAliasMer":"BRD-K52076988","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52097822","pert_iname":"BRD-K52097822","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(Cc3nccs3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"LLNFNSHBDLACGS-NPPFBWRTSA-N","NameAliasMer":"BRD-K52097822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52099002","pert_iname":"BRD-K52099002","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"FHADXZSABCGRQM-PHSVBEEISA-N","is_touchstone":0,"pubchem_cid":"44487484","NameAliasMer":"BRD-K52099002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52106083","pert_iname":"BRD-K52106083","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)C[C@@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)c1ccccc1","inchi_key":"PPQNLGLVWDESKN-NLJWQWLVSA-N","NameAliasMer":"BRD-K52106083","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52111234","pert_iname":"BRD-K52111234","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@H](CN(C)S(=O)(=O)c4ccc(OC)cc4)[C@H](C)CN([C@@H](C)CO)C(=O)Cc3c2","inchi_key":"RFGPXVMTNFVDAR-VDZJOXJSSA-N","is_touchstone":0,"pubchem_cid":"44492530","NameAliasMer":"BRD-K52111234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52117630","pert_iname":"BRD-K52117630","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2C)OCc3cnnn3CCCC1=O","inchi_key":"PKTOTAWSKYPRKJ-SBHAEUEKSA-N","NameAliasMer":"BRD-K52117630","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52123998","pert_iname":"BRD-K52123998","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H]3O[C@@H](CC(=O)N[C@H]4CCN(Cc5ccccc5)C4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"IJWLFSVDDGQQHF-STMVPXLDSA-N","NameAliasMer":"BRD-K52123998","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52124071","pert_iname":"BRD-K52124071","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3Cl)cc2OC[C@@H](C)NC[C@H]1C","inchi_key":"VOCYCOKXIBOWBC-MCFFVMPBSA-N","NameAliasMer":"BRD-K52124071","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52136013","pert_iname":"BRD-K52136013","canonical_smiles":"CN(C)CC(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(C=Cc2ccccc2)cc1","inchi_key":"JRBCRMRMHKTKPI-JLWKGQPDSA-N","NameAliasMer":"BRD-K52136013","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52149447","pert_iname":"BRD-K52149447","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2nccs2)C=C[C@@H]1NC(=O)c1cccc(F)c1","inchi_key":"UCAVQNBXNWPRQF-QLFBSQMISA-N","NameAliasMer":"BRD-K52149447","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52157979","pert_iname":"BRD-K52157979","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(C2)C(=O)CC2CC2)N1C(=O)c1cnccn1","inchi_key":"XBOTZEFHLHFOPH-QUCCMNQESA-N","NameAliasMer":"BRD-K52157979","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52159901","pert_iname":"BRD-K52159901","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)OCc3cn(CCCC1=O)nn3","inchi_key":"VTXUSJLMEZRIOV-XGHQBKJUSA-N","NameAliasMer":"BRD-K52159901","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52160314","pert_iname":"BRD-K52160314","canonical_smiles":"CC1(C)C(=O)NN=C1c1ccc(Cl)cc1","inchi_key":"CARNAIQCQPSXFR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"71576756","NameAliasMer":"BRD-K52160314","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52163391","pert_iname":"BRD-K52163391","canonical_smiles":"Cc1ccsc1CNc2ncnc3ccc(cc23)c4c(C)noc4C","inchi_key":"YSAGHWABSVWJSK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"17757095","chembl_id":"CHEMBL1574454","molregno":998338,"PubChem_ID":17757095,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K52163391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52178187","pert_iname":"BRD-K52178187","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@@H]2CO)cc1","inchi_key":"CXRYDROHJOKZNG-SLYNCCJLSA-N","NameAliasMer":"BRD-K52178187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52183630","pert_iname":"BRD-K52183630","canonical_smiles":"CS(=O)(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"ZSUKBHXIWPHONU-TUNNFDKTSA-N","NameAliasMer":"BRD-K52183630","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52184420","pert_iname":"BRD-K52184420","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)c6ccc7OCOc7c6)cc45","inchi_key":"HZYAIKCNCGBDKG-QHMPLAMHSA-N","NameAliasMer":"BRD-K52184420","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52189832","pert_iname":"BRD-K52189832","canonical_smiles":"COc1ccc(CN2[C@@H](CO)[C@H]3[C@@H]2CNc2ccccc32)cc1","inchi_key":"UXXSKSIMPYZVFE-GBESFXJTSA-N","NameAliasMer":"BRD-K52189832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52197325","pert_iname":"BRD-K52197325","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)C1CCCCC1)-c1ccc(cc1)C#N","inchi_key":"RPJFVTCWZHMVQZ-GPUOULLFSA-N","NameAliasMer":"BRD-K52197325","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52199185","pert_iname":"BRD-K52199185","canonical_smiles":"CNC[C@@H]1OCc2cnnn2CCCC(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"FOLOUAULJSJVDY-YDHLFZDLSA-N","NameAliasMer":"BRD-K52199185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52203672","pert_iname":"BRD-K52203672","canonical_smiles":"CCCNC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@H]12","inchi_key":"WWAGOAOIMIOBRQ-VHJOFQCFSA-N","NameAliasMer":"BRD-K52203672","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52204603","pert_iname":"BRD-K52204603","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"NRKUZRFIJSCRHL-ISJBWFOZSA-N","NameAliasMer":"BRD-K52204603","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52207968","pert_iname":"BRD-K52207968","canonical_smiles":"CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(O)=O)CC[C@@H]12","inchi_key":"DUBDZBJJIAHCBK-XQHKEYJVSA-N","NameAliasMer":"BRD-K52207968","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52208857","pert_iname":"BRD-K52208857","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)Nc4ccc5OCOc5c4)cc3C1=O","inchi_key":"RPGIBJKWWMWOCH-JVAKCPTJSA-N","NameAliasMer":"BRD-K52208857","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52215487","pert_iname":"BRD-K52215487","canonical_smiles":"CC=Cc1ccc2N[C@@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)c1cnccn1","inchi_key":"NXDJMDMXSLLZJH-KFLKEAKISA-N","NameAliasMer":"BRD-K52215487","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52220918","pert_iname":"BRD-K52220918","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"NPRRWKGRZALGNG-OYSWMMLKSA-N","NameAliasMer":"BRD-K52220918","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52221985","pert_iname":"BRD-K52221985","canonical_smiles":"CCCNC(=O)N1[C@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)-c1ccccc1F","inchi_key":"NYKFFZXKZNVNOG-ZCNNSNEGSA-N","NameAliasMer":"BRD-K52221985","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52225919","pert_iname":"BRD-K52225919","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@@H](CC(=O)N(C)C[C@H]1O2)c1ccccc1)C#N","inchi_key":"DIIJYNJFSHJSFY-OQUNMALSSA-N","is_touchstone":0,"pubchem_cid":"54649547","NameAliasMer":"BRD-K52225919","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52240583","pert_iname":"BRD-K52240583","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCc3cnnn3CCCC1=O","inchi_key":"YDFSFENEUSKTIZ-OPYAIIAOSA-N","NameAliasMer":"BRD-K52240583","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52252091","pert_iname":"BRD-K52252091","canonical_smiles":"CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)C2CCCC2)c2ccccc12","inchi_key":"JXCIZYZKUTYCFB-QRVBRYPASA-N","NameAliasMer":"BRD-K52252091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52276780","pert_iname":"BRD-K52276780","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CNCC(=O)N12)c1ccc(cc1)C#CC1CCCCC1","inchi_key":"XPSHGEXNPFHUTP-SBHAEUEKSA-N","NameAliasMer":"BRD-K52276780","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52303942","pert_iname":"BRD-K52303942","canonical_smiles":"CCCN1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)NCCOC","inchi_key":"IYRJHNQZTHMZFV-YJMBLLCNSA-N","NameAliasMer":"BRD-K52303942","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52306726","pert_iname":"BRD-K52306726","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC1=O","inchi_key":"DDZZKLXHTCIGTN-OSOCVKALSA-N","NameAliasMer":"BRD-K52306726","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52309792","pert_iname":"BRD-K52309792","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)N4CCOCC4)O[C@@H]3CO)c2c1","inchi_key":"YLZXNIXKCHRFQK-HRWHDRTOSA-N","NameAliasMer":"BRD-K52309792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52321331","pert_iname":"BRD-K52321331","canonical_smiles":"Oc1ccc(C=Cc2c(F)cccc2F)c2cccnc12","inchi_key":"WGNVISLMPWGORV-SOFGYWHQSA-N","is_touchstone":0,"pubchem_cid":"53338821","NameAliasMer":"BRD-K52321331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52341396","pert_iname":"BRD-K52341396","canonical_smiles":"Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(C)c(c3)[N+]([O-])=O)co2)n1","inchi_key":"FMDSBLVNALNUMA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"7217947","chembl_id":"CHEMBL2158272","molregno":1424807,"PubChem_ID":7217947,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K52341396","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52342362","pert_iname":"BRD-K52342362","canonical_smiles":"CC(C)CN(C[C@H]1[C@H]([C@@H](CO)N1C(C)=O)c1ccc(cc1)C1=CCCC1)C(C)=O","inchi_key":"MOQWWGLMIBTJIO-RBZQAINGSA-N","NameAliasMer":"BRD-K52342362","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52353085","pert_iname":"BRD-K52353085","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C","inchi_key":"LPOPNFSKLDAMKV-XFQAVAEZSA-N","NameAliasMer":"BRD-K52353085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52356070","pert_iname":"BRD-K52356070","canonical_smiles":"CN(C)c1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCC4CC4)O[C@H]3CO)c2c1","inchi_key":"JLJMCVQNTFDIRA-PFSLXQJOSA-N","NameAliasMer":"BRD-K52356070","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52369815","pert_iname":"BRD-K52369815","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO","inchi_key":"VHNINRJVEBHVBF-YESZJQIVSA-N","NameAliasMer":"BRD-K52369815","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52371706","pert_iname":"BRD-K52371706","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(cc2)N3CCN(C)CC3)OCc4cn(CCCC1=O)nn4","inchi_key":"OIASBGFOQSUHIL-XLGIIRLISA-N","NameAliasMer":"BRD-K52371706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52373488","pert_iname":"BRD-K52373488","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccn2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"FEEKZGTVSGSFLP-FALQBERWSA-N","NameAliasMer":"BRD-K52373488","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52373514","pert_iname":"BRD-K52373514","canonical_smiles":"CCCC#Cc1cnc2O[C@@H](CN(C)S(=O)(=O)c3cccc(OC)c3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"LMGISOPGJGQDCH-RNHFSVANSA-N","NameAliasMer":"BRD-K52373514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52379384","pert_iname":"BRD-K52379384","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@@H]([C@H]1C(=O)N1CCCCC1)N2C(=O)c1ccccn1","inchi_key":"NNGWCWYYPXSIHJ-NXXWWENFSA-N","NameAliasMer":"BRD-K52379384","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52403446","pert_iname":"BRD-K52403446","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccccc2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)c5cccnc5)cc34","inchi_key":"ZFEMWODPVTXMHX-UFUIAINPSA-N","NameAliasMer":"BRD-K52403446","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52403701","pert_iname":"BRD-K52403701","canonical_smiles":"CCCNC(=O)N1[C@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)-c1ccccc1F","inchi_key":"NYKFFZXKZNVNOG-VAMGGRTRSA-N","NameAliasMer":"BRD-K52403701","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52413350","pert_iname":"BRD-K52413350","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N[C@@H]1CN(C(C)C)C(=O)c1ccccc1F","inchi_key":"RQDKADBGHPDYAV-WJZBITPESA-N","NameAliasMer":"BRD-K52413350","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52418167","pert_iname":"BRD-K52418167","canonical_smiles":"COCC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(Cc3ccncc3)C[C@@H]12","inchi_key":"WBNOWOOYVTXOTG-SDHOMARFSA-N","NameAliasMer":"BRD-K52418167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52421542","pert_iname":"BRD-K52421542","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CCCCN12)S(=O)(=O)c1ccc(F)cc1)c1ccc(cc1)-c1cncnc1","inchi_key":"RKMNLHXHBJLNPW-SDHOMARFSA-N","NameAliasMer":"BRD-K52421542","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52435112","pert_iname":"BRD-K52435112","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc3cc(ccc3S1(=O)=O)c4ccc(C#N)cc4","inchi_key":"PEEJAUXHJGOSQX-CZBREUMFSA-N","is_touchstone":0,"pubchem_cid":"54619019","NameAliasMer":"BRD-K52435112","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52446745","pert_iname":"BRD-K52446745","canonical_smiles":"Clc1ccc(NC(=S)Nc2nnc(s2)-c2ccncc2)cc1Cl","inchi_key":"UWISMMMGEUUKRE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"49852226","chembl_id":"CHEMBL2426181","molregno":1581303,"PubChem_ID":49852226,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K52446745","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52453128","pert_iname":"BRD-K52453128","canonical_smiles":"CN1c2ccccc2Sc2ccc(cc12)C(F)(F)F","inchi_key":"KOEOACCGTWGKAB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"15692209","NameAliasMer":"BRD-K52453128","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52457887","pert_iname":"BRD-K52457887","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"PIYRLUCWZXVSBU-JLHGSKIFSA-N","NameAliasMer":"BRD-K52457887","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52460145","pert_iname":"BRD-K52460145","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cccnc2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"UAPJRYKULVRBJS-VUHNXCBZSA-N","NameAliasMer":"BRD-K52460145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52463977","pert_iname":"BRD-K52463977","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@@H](OC)[C@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"KBGVHZBKJITMSF-JWRSUQAPSA-N","NameAliasMer":"BRD-K52463977","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52465094","pert_iname":"BRD-K52465094","canonical_smiles":"CNC[C@@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"LZCYHHOYYPSMEH-UWVAXJGDSA-N","NameAliasMer":"BRD-K52465094","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52468146","pert_iname":"BRD-K52468146","canonical_smiles":"CCCNC(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1ccc(OC)cc1","inchi_key":"MHHJYUYHFZQAMB-WKCHPHFGSA-N","NameAliasMer":"BRD-K52468146","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52473019","pert_iname":"BRD-K52473019","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)C2(O)CCCC2)O[C@H]1CO","inchi_key":"OLUPXTRBOWIZHH-QRFRQXIXSA-N","NameAliasMer":"BRD-K52473019","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52476750","pert_iname":"BRD-K52476750","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc3cc(ccc3S1(=O)=O)c4ccc(cc4)C(=O)N(C)C","inchi_key":"SWUCWXMCDNCWDY-BVFVYWQFSA-N","NameAliasMer":"BRD-K52476750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52497027","pert_iname":"BRD-K52497027","canonical_smiles":"CCC(=O)N1CC[C@@]2(CC1)CN(Cc1cc(F)ccc1F)[C@@H](CO)c1c2c2ccc(OC)cc2n1C","inchi_key":"FLBAHPSAIBAITD-DEOSSOPVSA-N","is_touchstone":0,"pubchem_cid":"60184075","NameAliasMer":"BRD-K52497027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52515416","pert_iname":"BRD-K52515416","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N(C(=O)CN(C)C)C11CN(C1)C(=O)C1CCC1","inchi_key":"YKXQHXUAVKYQBJ-JJLHHEJBSA-N","NameAliasMer":"BRD-K52515416","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52524742","pert_iname":"BRD-K52524742","canonical_smiles":"CC(C)(C)c1ccc(cc1)-c1csc(n1)N1CCC(CC1)C(N)=O","inchi_key":"LWXJAEVJAMQEMW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46907683","chembl_id":"CHEMBL1703796","molregno":1084527,"PubChem_ID":46907683,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K52524742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52536034","pert_iname":"BRD-K52536034","canonical_smiles":"O=C(C1CCCCC1)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1ccc(cc1)C#N","inchi_key":"RCPMJKRXHVWLMI-BKFWDETESA-N","NameAliasMer":"BRD-K52536034","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52540534","pert_iname":"BRD-K52540534","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCc4cn(CCCC1=O)nn4","inchi_key":"XVJRXGRWNAMAGP-RNHFSVANSA-N","NameAliasMer":"BRD-K52540534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52542879","pert_iname":"BRD-K52542879","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)NCC4CC4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"KICHFZXSYRHWSE-DSKINZAPSA-N","is_touchstone":0,"pubchem_cid":"54654906","NameAliasMer":"BRD-K52542879","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52544910","pert_iname":"BRD-K52544910","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C","inchi_key":"YDXYYDXTJISMJT-WZOHSFFVSA-N","NameAliasMer":"BRD-K52544910","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52564648","pert_iname":"BRD-K52564648","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)CC1CC1","inchi_key":"QTFKJTMJQVNOKY-LZJCXSABSA-N","NameAliasMer":"BRD-K52564648","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52572235","pert_iname":"BRD-K52572235","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3CC1=O","inchi_key":"QYOWCAGNJDGPGP-MKVNITDJSA-N","NameAliasMer":"BRD-K52572235","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52574175","pert_iname":"BRD-K52574175","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc3ccn(C)c3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"BWTMYHAPSQQINJ-JXQFQVJHSA-N","NameAliasMer":"BRD-K52574175","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52593146","pert_iname":"BRD-K52593146","canonical_smiles":"CC(=O)N1CC[C@@H]2[C@H]1c1cc(ccc1N[C@@H]2CO)C#Cc1cccnc1","inchi_key":"ZFWVHLMUMICASE-WMQCIHAUSA-N","NameAliasMer":"BRD-K52593146","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52628302","pert_iname":"BRD-K52628302","canonical_smiles":"CCCNC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H]1C)OC","inchi_key":"LVUSIZZVUUASSP-GUXCAODWSA-N","NameAliasMer":"BRD-K52628302","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52643239","pert_iname":"BRD-K52643239","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)Nc1ccccc1F)c1ccc(cc1)-c1cccnc1","inchi_key":"DYGXIGZWPPRTRB-FIXSFTCYSA-N","NameAliasMer":"BRD-K52643239","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52651393","pert_iname":"BRD-K52651393","canonical_smiles":"OC[C@H]1[C@@H]([C@H](C#N)N1C(=O)C1CC1)c1ccc(cc1)C#CC1(O)CCCC1","inchi_key":"PBPFKUQGSPUXQC-SLFFLAALSA-N","NameAliasMer":"BRD-K52651393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52653383","pert_iname":"BRD-K52653383","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(Cc3ccccc3)nn2)CC[C@@H]1NC(=O)Nc1cccc(Cl)c1","inchi_key":"QIJBHKKZJCMHEO-XPWALMASSA-N","NameAliasMer":"BRD-K52653383","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K52870470","pert_iname":"BRD-K52870470","canonical_smiles":"Fc1ccc(cc1)C(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1ccccc1F","inchi_key":"KLMTVAJXWDWQDN-NUNAXRQHSA-N","NameAliasMer":"BRD-K52870470","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K52880714","pert_iname":"BRD-K52880714","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2cccnc2)c1","inchi_key":"IERCBNABLGDWRK-YDIMBITNSA-N","NameAliasMer":"BRD-K52880714","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52882725","pert_iname":"BRD-K52882725","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)C(=O)c1cnccn1","inchi_key":"KIIKJNWTIJJZQY-ZBYYUNFXSA-N","NameAliasMer":"BRD-K52882725","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K52898544","pert_iname":"BRD-K52898544","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"FDINZZIDFRBVPX-GUXCAODWSA-N","NameAliasMer":"BRD-K52898544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52904470","pert_iname":"BRD-K52904470","canonical_smiles":"OC(=O)c1ccc(cc1)c2ccc(/C=C3/SC(=NC3=O)Nc4cccc(c4)C(=O)O)o2","inchi_key":"XVWCAOUMDSZQPB-WOJGMQOQSA-N","is_touchstone":0,"pubchem_cid":"2294212","NameAliasMer":"BRD-K52904470","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52904986","pert_iname":"BRD-K52904986","canonical_smiles":"CC(C)NC(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](CO)O1","inchi_key":"URVFCIGKBRHLNA-AKIFATBCSA-N","NameAliasMer":"BRD-K52904986","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K52913754","pert_iname":"BRD-K52913754","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2Cc1ccccc1F","inchi_key":"CUQPRTZJLUEGSO-LNWKWYTESA-N","NameAliasMer":"BRD-K52913754","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K52918979","pert_iname":"BRD-K52918979","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]([C@H]1C(O)=O)N2S(=O)(=O)c1ccccc1F","inchi_key":"OZRBNBICDFVIFO-NXXWWENFSA-N","NameAliasMer":"BRD-K52918979","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K52929685","pert_iname":"BRD-K52929685","canonical_smiles":"COc1ccc(NC(=O)N2C[C@@H]3[C@H]([C@H](CO)N3C(=O)C2)c2ccc(Br)cc2)cc1","inchi_key":"MDIYKUMEFYKWKI-WSTZPKSXSA-N","NameAliasMer":"BRD-K52929685","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52938793","pert_iname":"BRD-K52938793","canonical_smiles":"C[C@H](NC(=O)C[C@H]1O[C@H](CO)[C@@H](NC(=O)Nc2ccc3OCOc3c2)C=C1)c1ccccc1","inchi_key":"UDMIDSQAUXVXMN-SXTKRDDTSA-N","NameAliasMer":"BRD-K52938793","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52947657","pert_iname":"BRD-K52947657","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2C)OCc3cnnn3CCCC1=O","inchi_key":"UFUZIZHGCRPPRZ-VIZSFHNOSA-N","NameAliasMer":"BRD-K52947657","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K52959179","pert_iname":"BRD-K52959179","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccn1)C[C@]31CN(C1)C(=O)CC1CC1","inchi_key":"ONCARCJPOIEUSJ-JOCHJYFZSA-N","NameAliasMer":"BRD-K52959179","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52971351","pert_iname":"BRD-K52971351","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCC2)C=C[C@@H]1NC(=O)C1CC1","inchi_key":"RGLUKSSVDYQFDC-IHRRRGAJSA-N","NameAliasMer":"BRD-K52971351","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K53295358","pert_iname":"BRD-K53295358","canonical_smiles":"CN1CCCCN2[C@H](CO)[C@H]([C@H]2C1)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"DFXXWLCMZUFDSQ-VSKRKVRLSA-N","NameAliasMer":"BRD-K53295358","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K53390234","pert_iname":"BRD-K53390234","canonical_smiles":"COCC(=O)N1[C@H](CO)[C@H]([C@H]1CN(C)C(=O)c1ccncc1)c1ccccc1","inchi_key":"GHQLUPTZEWPGCO-GGPKGHCWSA-N","NameAliasMer":"BRD-K53390234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53394241","pert_iname":"BRD-K53394241","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)Cc1cccnc1","inchi_key":"JHQFRDYLQMIJCM-GLDPYIMESA-N","NameAliasMer":"BRD-K53394241","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53406626","pert_iname":"BRD-K53406626","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc23)[C@H](CO)O1","inchi_key":"HTNOASUNFPMBNX-MDRHQERFSA-N","NameAliasMer":"BRD-K53406626","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53407305","pert_iname":"BRD-K53407305","canonical_smiles":"CCC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCc3cc(F)cc(F)c3)CC[C@H]12","inchi_key":"LJZGTTWSAOWWCB-CADBVGFASA-N","is_touchstone":0,"pubchem_cid":"54657769","NameAliasMer":"BRD-K53407305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53410660","pert_iname":"BRD-K53410660","canonical_smiles":"COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3C(=O)N2C)O1","inchi_key":"QTFAPORQFWHYLC-CVAIRZPRSA-N","NameAliasMer":"BRD-K53410660","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K53423944","pert_iname":"BRD-K53423944","canonical_smiles":"Clc1cccc(c1)N2CCN(CC2)c3cc(=O)n(C4CCCCC4)c(=O)[nH]3","inchi_key":"CHMQQIFPOIZPIJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3238389","chembl_id":"CHEMBL1325149","molregno":749033,"PubChem_ID":3238389,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K53423944","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53425819","pert_iname":"BRD-K53425819","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(O)cc2)OCc3cnnn3CCCC1=O","inchi_key":"QPXXSBPXMIWUTR-HMFYCAOWSA-N","NameAliasMer":"BRD-K53425819","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53437983","pert_iname":"BRD-K53437983","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"NPRRWKGRZALGNG-BTKWVRSESA-N","NameAliasMer":"BRD-K53437983","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53443165","pert_iname":"BRD-K53443165","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)Nc1cccc(F)c1","inchi_key":"MFEFQCSBYWGWRQ-KYPHJKQUSA-N","NameAliasMer":"BRD-K53443165","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53445087","pert_iname":"BRD-K53445087","canonical_smiles":"CC(=O)NN=C(C)c1ccc(NC(=O)C2CC2)cc1","inchi_key":"GDOSRNDUIMOPBJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3464963","chembl_id":"CHEMBL1882902","molregno":1223473,"PubChem_ID":3464963,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K53445087","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53461563","pert_iname":"BRD-K53461563","canonical_smiles":"Brc1ccc(cc1)-c1csc(n1)N1CCC(CC1)C(=O)NCCCc1ccccc1","inchi_key":"GPDDPZSDLKFTKG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338825","NameAliasMer":"BRD-K53461563","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53467073","pert_iname":"BRD-K53467073","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"SHOKCNHESYLQAS-GGJMMHKRSA-N","NameAliasMer":"BRD-K53467073","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53472085","pert_iname":"BRD-K53472085","canonical_smiles":"COc1cc(cc(Br)c1O)C=Nn1c(S)nnc1C1CCCCC1","inchi_key":"UTOLQRVJNWFUSN-GIJQJNRQSA-N","is_touchstone":0,"pubchem_cid":"5736396","NameAliasMer":"BRD-K53472085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53475565","pert_iname":"BRD-K53475565","canonical_smiles":"CCS(=O)(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"NXTMWYCSTWYSIE-IRFCIJBXSA-N","is_touchstone":0,"pubchem_cid":"60191187","NameAliasMer":"BRD-K53475565","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53477720","pert_iname":"BRD-K53477720","canonical_smiles":"CNC[C@@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)c3cccc(c3)C(=O)N(C)C","inchi_key":"JOFZJSROTWODFL-MRUHUIDDSA-N","NameAliasMer":"BRD-K53477720","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53488338","pert_iname":"BRD-K53488338","canonical_smiles":"OC[C@@H]1Nc2ccc(Br)cc2[C@@H]2[C@H]1CCN2S(=O)(=O)c1ccccc1","inchi_key":"PXTOKMABBRVFCH-WBAXXEDZSA-N","NameAliasMer":"BRD-K53488338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53488735","pert_iname":"BRD-K53488735","canonical_smiles":"COc1ccccc1CN(C)C[C@@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@@H](C)CO)nn3","inchi_key":"AIDUMHXRFRBIIP-YDHSSHFGSA-N","NameAliasMer":"BRD-K53488735","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53501402","pert_iname":"BRD-K53501402","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc4ccc(NC(=O)Cc5cn(C)c6ccccc56)cc4C1=O","inchi_key":"JVQYZDSRPVTFBX-KVSUUNMHSA-N","is_touchstone":0,"pubchem_cid":"44490616","NameAliasMer":"BRD-K53501402","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53507509","pert_iname":"BRD-K53507509","canonical_smiles":"CC(C)NC(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](CO)O1","inchi_key":"URVFCIGKBRHLNA-MDNUFGMLSA-N","NameAliasMer":"BRD-K53507509","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53528245","pert_iname":"BRD-K53528245","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"SNXQORXMPHKSCQ-GNBJCERTSA-N","NameAliasMer":"BRD-K53528245","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53539078","pert_iname":"BRD-K53539078","canonical_smiles":"CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H]([C@H]2C1)c1ccc(cc1)-c1ccc(cc1)C(=O)N(C)C","inchi_key":"XKMPVOSJABXCIB-DSNGMDLFSA-N","NameAliasMer":"BRD-K53539078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53549200","pert_iname":"BRD-K53549200","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)NC[C@]31CCN(CC1)C(=O)Nc1ccccc1F","inchi_key":"OXQZMUJXCMJBAQ-FQEVSTJZSA-N","NameAliasMer":"BRD-K53549200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53549851","pert_iname":"BRD-K53549851","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2C(=O)O)Oc3ncc(Br)cc3C1=O","inchi_key":"NTJUTHLQVNPFFN-AVYPCKFXSA-N","NameAliasMer":"BRD-K53549851","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53566850","pert_iname":"BRD-K53566850","canonical_smiles":"Cc1ccccc1N2CCN(CC2)c3ncnc4n(Cc5ccc(Cl)cc5)ncc34","inchi_key":"ODKPRIUYEYROGE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1542103","chembl_id":"CHEMBL1325250","molregno":749134,"PubChem_ID":1542103,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K53566850","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53577657","pert_iname":"BRD-K53577657","canonical_smiles":"OC[C@H]1Nc2ccc(Br)cc2[C@@H]2[C@H]1CCN2C(=O)c1ccccc1F","inchi_key":"FVYMDQNVOKPIEP-VHSSKADRSA-N","NameAliasMer":"BRD-K53577657","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53582057","pert_iname":"BRD-K53582057","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CNCC(=O)N12)c1ccc(cc1)C1=CCCCC1","inchi_key":"MYPHLQNYTHZFLP-LNLFQRSKSA-N","is_touchstone":0,"pubchem_cid":"60188667","NameAliasMer":"BRD-K53582057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53592093","pert_iname":"BRD-K53592093","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C1=O","inchi_key":"QILUDTBVFILERX-CUMRGQLISA-N","is_touchstone":0,"pubchem_cid":"44497469","NameAliasMer":"BRD-K53592093","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53594827","pert_iname":"BRD-K53594827","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Cc4ccccc4)cc3CC1=O","inchi_key":"XJOPVLQFFGEWNL-IQLGONJTSA-N","NameAliasMer":"BRD-K53594827","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53601225","pert_iname":"BRD-K53601225","canonical_smiles":"COCC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"UDDMVFRUSJXUEW-MSYCTHLASA-N","NameAliasMer":"BRD-K53601225","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53610452","pert_iname":"BRD-K53610452","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc4CC1=O","inchi_key":"YPKBHAMQCQAOQB-FZLAZKPRSA-N","is_touchstone":0,"pubchem_cid":"44506930","chembl_id":"CHEMBL2143402","molregno":1415353,"PubChem_ID":44506930,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K53610452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53619921","pert_iname":"BRD-K53619921","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)C2CCCCC2)CC[C@H]1NC(=O)CN1CCOCC1","inchi_key":"ASLPZONUTGKWLH-SFHLNBCPSA-N","NameAliasMer":"BRD-K53619921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53621751","pert_iname":"BRD-K53621751","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCc4ccccc4-c5c(C1=O)n(C)c6ccccc56","inchi_key":"KFLLAZWDLYDTFJ-PWWNZBMUSA-N","NameAliasMer":"BRD-K53621751","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53632480","pert_iname":"BRD-K53632480","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2","inchi_key":"GZBXCCCGVZBCNA-VUBSUSDNSA-N","NameAliasMer":"BRD-K53632480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53636670","pert_iname":"BRD-K53636670","canonical_smiles":"OC[C@@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)C1CCCCC1)c1ccc(cc1)-c1ccccc1F","inchi_key":"JWWKORKURDWWBL-VDKIKQQVSA-N","NameAliasMer":"BRD-K53636670","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53638321","pert_iname":"BRD-K53638321","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4c(NC(=O)C5CCCCC5)cccc4C1=O","inchi_key":"QDRBVCQGVAHXBS-SQJKUQPUSA-N","is_touchstone":0,"pubchem_cid":"44507961","NameAliasMer":"BRD-K53638321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53640012","pert_iname":"BRD-K53640012","canonical_smiles":"CC(C)NC[C@@H]1[C@@H]([C@H](CO)N1C(=O)NC(C)C)c1ccc(cc1)C1=CCCCC1","inchi_key":"BSSUTQZTYNNNAP-VJBWXMMDSA-N","is_touchstone":0,"pubchem_cid":"54652077","NameAliasMer":"BRD-K53640012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53642448","pert_iname":"BRD-K53642448","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2ncc(C#Cc3ccncc3)cc2C1=O","inchi_key":"KOCBSPCEOSIPBH-PWHSHALESA-N","is_touchstone":0,"pubchem_cid":"54624472","NameAliasMer":"BRD-K53642448","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53653395","pert_iname":"BRD-K53653395","canonical_smiles":"CCOc1ccc(Cl)cc1Nc2nc(NCCO)nc(n2)N3CCCC3","inchi_key":"QBTRNSWZTVNAIG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"23648036","chembl_id":"CHEMBL237560","molregno":398931,"PubChem_ID":23648036,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K53653395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53665713","pert_iname":"BRD-K53665713","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)N4CCCCC4)O[C@@H]3CO)c2c1","inchi_key":"MRLAOALNSBFOMY-RWSUSOHTSA-N","NameAliasMer":"BRD-K53665713","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53669914","pert_iname":"BRD-K53669914","canonical_smiles":"CCCNC[C@H]1[C@H]([C@@H](CO)N1C(=O)C1CCC1)c1ccc(cc1)C1=CCCCC1","inchi_key":"KOXCBNLBJCZVJF-RBZQAINGSA-N","is_touchstone":0,"pubchem_cid":"60193374","chembl_id":"CHEMBL3561816","molregno":1943567,"PubChem_ID":60193374,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K53669914","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53674027","pert_iname":"BRD-K53674027","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(C(=O)c3ccccc3F)c3ccccc23)N1C(=O)C1CCCC1","inchi_key":"CAEYGZMFCDCAEW-VSKRKVRLSA-N","NameAliasMer":"BRD-K53674027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53674232","pert_iname":"BRD-K53674232","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)[C@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-VJMBVAOUSA-N","NameAliasMer":"BRD-K53674232","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53682606","pert_iname":"BRD-K53682606","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@@H](CO)N(C(C)=O)C11CN(C1)C(=O)c1ccc(F)cc1","inchi_key":"UMQKOXBCRQKPPG-NLDFZSAUSA-N","NameAliasMer":"BRD-K53682606","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53700261","pert_iname":"BRD-K53700261","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2Oc3ncc(/C=C/c4ccccc4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO","inchi_key":"RWAKEFQIDXFPPV-ODTZLBEKSA-N","NameAliasMer":"BRD-K53700261","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53717189","pert_iname":"BRD-K53717189","canonical_smiles":"CCCNC(=O)N1C[C@@]2(C1)CN([C@@H](CO)c1c2c2ccc(OC)cc2n1C)S(C)(=O)=O","inchi_key":"JKJZPVKAGMGLTQ-KRWDZBQOSA-N","NameAliasMer":"BRD-K53717189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53728687","pert_iname":"BRD-K53728687","canonical_smiles":"CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2Cc2cccc(OC)c2)c2ccccc12","inchi_key":"DVBSRULSALQOGV-VSKRKVRLSA-N","NameAliasMer":"BRD-K53728687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53739837","pert_iname":"BRD-K53739837","canonical_smiles":"OC[C@H]1N[C@H](CNC(=O)Cc2ccccc2)[C@H]1c1ccc(cc1)C1=CCCC1","inchi_key":"PDOMCKCENVFAAO-CQOQZXRMSA-N","is_touchstone":0,"pubchem_cid":"60193306","NameAliasMer":"BRD-K53739837","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53740124","pert_iname":"BRD-K53740124","canonical_smiles":"COc1cccc(c1)C(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2Cc2ccccc2Cl)c2ccccc12","inchi_key":"WOAUBZGAPTUEMV-DSITVLBTSA-N","NameAliasMer":"BRD-K53740124","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53740625","pert_iname":"BRD-K53740625","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)c2cnccn2)O[C@H]1CO","inchi_key":"LUVVHBIYDBULDN-IEZWGBDMSA-N","NameAliasMer":"BRD-K53740625","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K53780220","pert_iname":"BRD-K53780220","canonical_smiles":"C(Nc1nc(nc2n(cnc12)-c1ccsc1)N1CCOCC1)c1nc2ccccc2[nH]1","inchi_key":"NIFSAJKTGRRAOJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"45115629","NameAliasMer":"BRD-K53780220","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K53790075","pert_iname":"BRD-K53790075","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"WSGOBIVUANXEAU-BHUVWSLTSA-N","NameAliasMer":"BRD-K53790075","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53792011","pert_iname":"BRD-K53792011","canonical_smiles":"COc1ccccc1C#Cc2cnc3O[C@@H](CN(C)C(=O)c4ccc5OCOc5c4)[C@H](C)CN([C@@H](C)CO)C(=O)c3c2","inchi_key":"MIOBFWIJYZOKSQ-CGQTXMLISA-N","NameAliasMer":"BRD-K53792011","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K53803963","pert_iname":"BRD-K53803963","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"NDGBDPWBOPYDPZ-PWHSHALESA-N","NameAliasMer":"BRD-K53803963","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K53813421","pert_iname":"BRD-K53813421","canonical_smiles":"CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"UIWWHFNWICLZIF-MFEFFIJZSA-N","NameAliasMer":"BRD-K53813421","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K53833301","pert_iname":"BRD-K53833301","canonical_smiles":"Clc1ccc(CSc2nnc(c3ccccn3)n2Cc4ccco4)c(Cl)c1","inchi_key":"NRHTZNKUVVSOLR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"662944","chembl_id":"CHEMBL1585267","molregno":1009151,"PubChem_ID":662944,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K53833301","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53833823","pert_iname":"BRD-K53833823","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3C(=O)N2C)O1","inchi_key":"ANPNCKARMDTJMY-KJXAQDMKSA-N","NameAliasMer":"BRD-K53833823","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53839527","pert_iname":"BRD-K53839527","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccnc(c2)N3CCOCC3)OCc4cnnn4CCCC1=O","inchi_key":"RIHXBZGHHXCGPP-MZKRTTBSSA-N","NameAliasMer":"BRD-K53839527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53861829","pert_iname":"BRD-K53861829","canonical_smiles":"CCCC#Cc1cnc2O[C@@H](CN(C)S(=O)(=O)c3cccc(OC)c3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"LMGISOPGJGQDCH-DFIYOIEZSA-N","NameAliasMer":"BRD-K53861829","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53867540","pert_iname":"BRD-K53867540","canonical_smiles":"OC[C@@H]1N[C@H](C#N)[C@H]1c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"BQRBXGWYUGGWQF-CEXWTWQISA-N","NameAliasMer":"BRD-K53867540","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53868452","pert_iname":"BRD-K53868452","canonical_smiles":"COc1ccc(C#Cc2cnc3O[C@@H](CN(C)C(=O)Nc4c(C)noc4C)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1OC","inchi_key":"HGXFGBIPLMFRTM-CUMRGQLISA-N","NameAliasMer":"BRD-K53868452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53873629","pert_iname":"BRD-K53873629","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)NCc5ccc(Cl)cc5)O[C@H]4CO)c3c2","inchi_key":"XHFXJTPXFPIUNX-DZXBDMBVSA-N","NameAliasMer":"BRD-K53873629","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53912655","pert_iname":"BRD-K53912655","canonical_smiles":"O[C@H]1COC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]2N(CC2CCOCC2)C1","inchi_key":"NCINSYYDRJCYKJ-YSTOQKLRSA-N","NameAliasMer":"BRD-K53912655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53914164","pert_iname":"BRD-K53914164","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3cc(F)ccc3F)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"ZVOSTPFCAQQCID-YYULODDRSA-N","NameAliasMer":"BRD-K53914164","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53914319","pert_iname":"BRD-K53914319","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)C5CCOCC5)cc34)[C@@H](CO)O2","inchi_key":"FSAONXZLMNAVLZ-IIKILRQQSA-N","NameAliasMer":"BRD-K53914319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53914976","pert_iname":"BRD-K53914976","canonical_smiles":"CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"JAWXPOQCFIAERV-WAOWUJCRSA-N","NameAliasMer":"BRD-K53914976","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53920100","pert_iname":"BRD-K53920100","canonical_smiles":"OC[C@H]1Nc2ccc(Br)cc2[C@@H]2[C@H]1CCN2S(=O)(=O)c1ccccc1","inchi_key":"PXTOKMABBRVFCH-QGTPRVQTSA-N","NameAliasMer":"BRD-K53920100","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53923090","pert_iname":"BRD-K53923090","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc3c(NC(=O)CCCCCC(=O)Nc4ccccc4N)cccc3C1=O","inchi_key":"CMNGXMPORQTCON-VHNUMCGNSA-N","is_touchstone":0,"pubchem_cid":"44507966","NameAliasMer":"BRD-K53923090","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53923665","pert_iname":"BRD-K53923665","canonical_smiles":"COc1ccc2n(CC(=O)N3CCC(Cc4ccccc4)CC3)c3c(nc4SCCn4c3=O)c2c1","inchi_key":"IVUIXLGQUMIHNB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"17581348","chembl_id":"CHEMBL1903707","molregno":1244278,"PubChem_ID":17581348,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K53923665","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53923750","pert_iname":"BRD-K53923750","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H]2COc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","inchi_key":"VDMGESCZGFUZFC-PFATUAPWSA-N","NameAliasMer":"BRD-K53923750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53923842","pert_iname":"BRD-K53923842","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(C)C[C@H]1C","inchi_key":"IMTXHMNNEPVREU-WHSLLNHNSA-N","NameAliasMer":"BRD-K53923842","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53927732","pert_iname":"BRD-K53927732","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C)C[C@]33CCN(CC3)C(=O)c3ccc4OCOc4c3)n(C)c2c1","inchi_key":"IHWMEUKCKGKLIQ-NRFANRHFSA-N","NameAliasMer":"BRD-K53927732","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53931115","pert_iname":"BRD-K53931115","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1ccc2OCOc2c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"KWUJCNXGEDOTIS-DGGJZMOXSA-N","NameAliasMer":"BRD-K53931115","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53932786","pert_iname":"BRD-K53932786","canonical_smiles":"CCSc1nc(nc(n1)c2ccccc2)C(Cl)Cl","inchi_key":"UHWSJFLFFIEREG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"781660","chembl_id":"CHEMBL1400196","molregno":824080,"PubChem_ID":781660,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K53932786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53934736","pert_iname":"BRD-K53934736","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"ISBRQPNQXSURAN-CBYRCLPRSA-N","NameAliasMer":"BRD-K53934736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53943507","pert_iname":"BRD-K53943507","canonical_smiles":"CCS(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@H](CO)O1","inchi_key":"NFMKQITUWMOCLJ-OAGGEKHMSA-N","NameAliasMer":"BRD-K53943507","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53946803","pert_iname":"BRD-K53946803","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)c4ccncc4)cc3CC(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"AGTOXIQHWXFKCO-UETOGOEVSA-N","NameAliasMer":"BRD-K53946803","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53949821","pert_iname":"BRD-K53949821","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"PRNQDRDIWPOXBY-GLPSKGHJSA-N","is_touchstone":0,"pubchem_cid":"44619904","NameAliasMer":"BRD-K53949821","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53955171","pert_iname":"BRD-K53955171","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1cncnc1","inchi_key":"OCUSHSOFWHSZMS-ZBYYUNFXSA-N","NameAliasMer":"BRD-K53955171","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53959928","pert_iname":"BRD-K53959928","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccnc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34","inchi_key":"IMICHJYMUCZKDW-IFPZXYOKSA-N","NameAliasMer":"BRD-K53959928","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53978628","pert_iname":"BRD-K53978628","canonical_smiles":"CCCC#Cc1ccc2c(O[C@H](CN(C)C(=O)Nc3ccccc3F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"ZRJLNIRQYSTGIF-WZOHSFFVSA-N","NameAliasMer":"BRD-K53978628","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53980138","pert_iname":"BRD-K53980138","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccc2OC)C[C@@H]1C","inchi_key":"ZMJDYVBEASXUEV-ANSQWYIGSA-N","NameAliasMer":"BRD-K53980138","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53985154","pert_iname":"BRD-K53985154","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3cc(ccc3S(=O)(=O)N(C[C@H]2C)[C@@H](C)CO)c4cccc(c4)C(=O)N(C)C)cc1","inchi_key":"CBOPBGRHGQIOTR-BXOOBUKZSA-N","NameAliasMer":"BRD-K53985154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53986871","pert_iname":"BRD-K53986871","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2F)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"PXFBSPNBWQCPHK-FYQCMVGJSA-N","is_touchstone":0,"pubchem_cid":"54620215","NameAliasMer":"BRD-K53986871","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53987746","pert_iname":"BRD-K53987746","canonical_smiles":"CNC(=NN=Cc1c(cnn1c2ccc(F)cc2F)C(=O)OC)S","inchi_key":"CZWSVMYPLKKOOE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"9581008","chembl_id":"CHEMBL1716874","molregno":1097605,"PubChem_ID":9581008,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K53987746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53987979","pert_iname":"BRD-K53987979","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H](C)N(C)C[C@H]1C","inchi_key":"CFNBOAHXJHVCOD-QZMQVMSPSA-N","NameAliasMer":"BRD-K53987979","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54003568","pert_iname":"BRD-K54003568","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C[C@H]1C)S(=O)(=O)c1ccc(F)cc1","inchi_key":"YFDKGQSBBJTRGV-UYPAYLBCSA-N","NameAliasMer":"BRD-K54003568","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54010839","pert_iname":"BRD-K54010839","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"PRNQDRDIWPOXBY-CYNXIGLJSA-N","NameAliasMer":"BRD-K54010839","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54014179","pert_iname":"BRD-K54014179","canonical_smiles":"CN1[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)N1CCC(Cc2ccccc2)CC1","inchi_key":"QUSLSSXBBMTUKA-GDWZEYGFSA-N","NameAliasMer":"BRD-K54014179","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54018158","pert_iname":"BRD-K54018158","canonical_smiles":"CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)Nc2ccc(cc2)C(O)=O)C1=O","inchi_key":"MZEGQCZARRMPMR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2914168","chembl_id":"CHEMBL1888755","molregno":1229326,"PubChem_ID":2914168,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K54018158","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54022924","pert_iname":"BRD-K54022924","canonical_smiles":"CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]2N1C(=O)c1ccccc1F","inchi_key":"LVLNEDZJLRSBBP-MYSJAJEPSA-N","NameAliasMer":"BRD-K54022924","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54029516","pert_iname":"BRD-K54029516","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CC1CC1","inchi_key":"QTFKJTMJQVNOKY-ANSQWYIGSA-N","NameAliasMer":"BRD-K54029516","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54046891","pert_iname":"BRD-K54046891","canonical_smiles":"OC[C@H]1[C@H]([C@@H](C#N)N1C(=O)Cc1ccccc1)c1ccc(cc1)-c1cncnc1","inchi_key":"OPKRCVVELWLOIA-GIWBLDEGSA-N","NameAliasMer":"BRD-K54046891","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54048734","pert_iname":"BRD-K54048734","canonical_smiles":"CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2Cc1cccc(Cl)c1)c1ccccc1","inchi_key":"WLTMADYYAYENMT-NHCUHLMSSA-N","NameAliasMer":"BRD-K54048734","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54049773","pert_iname":"BRD-K54049773","canonical_smiles":"CC(C)C#Cc1cnc2O[C@@H](CN(C)Cc3cncnc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"KVTAKNNJYPDOHV-YYDVJCTNSA-N","NameAliasMer":"BRD-K54049773","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54051742","pert_iname":"BRD-K54051742","canonical_smiles":"CN(C)CC#Cc1cccc(c1)c2nc(cc3CN([C@H](CCO)c32)S(=O)C(C)(C)C)C(=O)N4CCN(C)CC4","inchi_key":"QCNBEPOSGGBTKG-ZFPLWWAGSA-N","is_touchstone":0,"pubchem_cid":"56835567","NameAliasMer":"BRD-K54051742","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K54070802","pert_iname":"BRD-K54070802","canonical_smiles":"OC(=O)c1ccccc1NS(=O)(=O)c2cccc(c2)n3sc4ccccc4c3=O","inchi_key":"FEVKOYDOEFRIDM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4089709","chembl_id":"CHEMBL1333250","molregno":757134,"PubChem_ID":4089709,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K54070802","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K54080903","pert_iname":"BRD-K54080903","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)C(=O)c1ccncc1","inchi_key":"OOWJKJLSMCKXIE-SGRGSNTQSA-N","NameAliasMer":"BRD-K54080903","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K54159704","pert_iname":"BRD-K54159704","canonical_smiles":"CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N","inchi_key":"PIXILRNRMRRSLQ-ATIYNZHBSA-N","is_touchstone":0,"pubchem_cid":"24031038","NameAliasMer":"BRD-K54159704","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54161818","pert_iname":"BRD-K54161818","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)N4CCCCC4)O[C@@H]3CO)c2c1","inchi_key":"MRLAOALNSBFOMY-VSCJKUSUSA-N","NameAliasMer":"BRD-K54161818","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54166087","pert_iname":"BRD-K54166087","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)O)C[C@@H]2[C@H]1Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23","inchi_key":"RRHNJWQDAKAZMZ-IHMNZUQTSA-N","NameAliasMer":"BRD-K54166087","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54168141","pert_iname":"BRD-K54168141","canonical_smiles":"COc1cccc(c1)c2ccc3ncnc(N(C)Cc4ccco4)c3c2","inchi_key":"XRFQRJXLBUIRJS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3233276","chembl_id":"CHEMBL1399528","molregno":823412,"PubChem_ID":3233276,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K54168141","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54168930","pert_iname":"BRD-K54168930","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)C1CC1","inchi_key":"WAHANFXMDDRLLD-GIWBLDEGSA-N","NameAliasMer":"BRD-K54168930","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54173022","pert_iname":"BRD-K54173022","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(C1)S(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(F)cc1","inchi_key":"ONXWMFUGDMTSFO-RUZDIDTESA-N","NameAliasMer":"BRD-K54173022","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54179080","pert_iname":"BRD-K54179080","canonical_smiles":"O[C@@H]1CN[C@H]2CC[C@@H](CC(=O)NCc3ccc4OCOc4c3)O[C@@H]2COC1","inchi_key":"YFRMSEXFMHDWES-LDDOYCOJSA-N","NameAliasMer":"BRD-K54179080","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54199214","pert_iname":"BRD-K54199214","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@H]1NC(=O)c1ccccn1","inchi_key":"VBSGUKREVIUPDG-KVSKMBFKSA-N","NameAliasMer":"BRD-K54199214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54202584","pert_iname":"BRD-K54202584","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)C2CC2)CC[C@@H]1NC(=O)Nc1cc(F)ccc1F","inchi_key":"HBSXUOUHADHDTK-ALKREAHSSA-N","NameAliasMer":"BRD-K54202584","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54211867","pert_iname":"BRD-K54211867","canonical_smiles":"Fc1ccc(cc1)S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(C=Cc2ccccc2)cc1","inchi_key":"RYKGWQYDSBDOQK-SOTXCSMQSA-N","NameAliasMer":"BRD-K54211867","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54219003","pert_iname":"BRD-K54219003","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]([C@@H]1C(O)=O)N2C(=O)c1cccnc1","inchi_key":"UZVKIEFCDOWORH-VRXWPRPYSA-N","NameAliasMer":"BRD-K54219003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54247306","pert_iname":"BRD-K54247306","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC(F)(F)F)C=C[C@H]1NC(=O)CC1CC1","inchi_key":"QQIOQVYYWJVUEN-IJLUTSLNSA-N","is_touchstone":0,"pubchem_cid":"54638414","NameAliasMer":"BRD-K54247306","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54254994","pert_iname":"BRD-K54254994","canonical_smiles":"CCCNC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"JRGGKERBHXAIAP-WMTXJRDZSA-N","NameAliasMer":"BRD-K54254994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54260596","pert_iname":"BRD-K54260596","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(CC4CC4)C[C@]33CCN(CC3)S(=O)(=O)c3cccs3)n(C)c2c1","inchi_key":"CUXVMBOQZOKJID-QFIPXVFZSA-N","NameAliasMer":"BRD-K54260596","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54261877","pert_iname":"BRD-K54261877","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@@H]2Oc3ncc(C#Cc4ccncc4)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)c1","inchi_key":"IVQXIBZAZBUJJC-IZVMNLJQSA-N","NameAliasMer":"BRD-K54261877","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54263226","pert_iname":"BRD-K54263226","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C1=O","inchi_key":"CBAAPWVHONFTKW-KSUBRIHNSA-N","NameAliasMer":"BRD-K54263226","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54278059","pert_iname":"BRD-K54278059","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc3ncc(C#CC4CCCCC4)cc3C1=O","inchi_key":"FWJMPRMSYCMNDB-PBDKAQRYSA-N","NameAliasMer":"BRD-K54278059","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54285697","pert_iname":"BRD-K54285697","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"NWAOHTRJRZZISF-GMNHBYEWSA-N","is_touchstone":0,"pubchem_cid":"44491503","NameAliasMer":"BRD-K54285697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54288605","pert_iname":"BRD-K54288605","canonical_smiles":"CS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"ZSUKBHXIWPHONU-VWPQPMDRSA-N","NameAliasMer":"BRD-K54288605","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54294645","pert_iname":"BRD-K54294645","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)c1cccnc1)c1ccc(cc1)-c1ccccc1F","inchi_key":"CSXAVIOBTDLUSY-AKFKNWHVSA-N","is_touchstone":0,"pubchem_cid":"60191131","NameAliasMer":"BRD-K54294645","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54302962","pert_iname":"BRD-K54302962","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)Oc3cc(ccc3S1(=O)=O)c4ccc(F)cc4","inchi_key":"CNGAJTGATCBZHJ-HOOSLVGPSA-N","is_touchstone":0,"pubchem_cid":"54625500","NameAliasMer":"BRD-K54302962","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54323133","pert_iname":"BRD-K54323133","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"SUHZFPHQAJGSMY-GYKHTSFTSA-N","NameAliasMer":"BRD-K54323133","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54327934","pert_iname":"BRD-K54327934","canonical_smiles":"CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1","inchi_key":"MWTQFHHONBVRQP-HZMVEIRTSA-N","NameAliasMer":"BRD-K54327934","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54335715","pert_iname":"BRD-K54335715","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C)C[C@]33CN(C3)S(=O)(=O)c3cccc(C)c3)n(C)c2c1","inchi_key":"ULPICNQPCCMLSF-NRFANRHFSA-N","is_touchstone":0,"pubchem_cid":"60190129","NameAliasMer":"BRD-K54335715","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54347561","pert_iname":"BRD-K54347561","canonical_smiles":"COCC#Cc1ccc2c(O[C@H](CN(C)Cc3ccccn3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"XQGYHBQFJUCHTM-DCLXLUIPSA-N","NameAliasMer":"BRD-K54347561","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54350452","pert_iname":"BRD-K54350452","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)CCN4CCOCC4)cc3C1=O","inchi_key":"VXKDMLCNRLNBMM-VHSZZVNMSA-N","NameAliasMer":"BRD-K54350452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54360306","pert_iname":"BRD-K54360306","canonical_smiles":"COc1cccc(CN2CC3(C2)[C@@H]([C@H](CO)N3C(=O)Cc2ccccc2)c2ccccc2)c1","inchi_key":"RRMFIXDZWOGFGB-AHKZPQOWSA-N","NameAliasMer":"BRD-K54360306","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54375254","pert_iname":"BRD-K54375254","canonical_smiles":"COc1cccc(c1)C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N[C@@H]1C#N","inchi_key":"XRGAKVKGJSFEJA-AQNXPRMDSA-N","NameAliasMer":"BRD-K54375254","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54381041","pert_iname":"BRD-K54381041","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)Oc4ccc(NC(=O)CCCN(C)C)cc4C1=O","inchi_key":"GRQQCURPJJKOPI-OWOAZTCBSA-N","NameAliasMer":"BRD-K54381041","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54381125","pert_iname":"BRD-K54381125","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O","inchi_key":"OBRGIGMGBKKHMR-NJNPRVFISA-N","NameAliasMer":"BRD-K54381125","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54385541","pert_iname":"BRD-K54385541","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)N(C)C","inchi_key":"KNZOATPLJIEOET-CQAGSAPUSA-N","NameAliasMer":"BRD-K54385541","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54391669","pert_iname":"BRD-K54391669","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)N[C@@H](C)c2ccccc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"WVFRUYXRTWIHMU-CYOUBLJMSA-N","NameAliasMer":"BRD-K54391669","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54395291","pert_iname":"BRD-K54395291","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@@H](C)CO)nn3","inchi_key":"RLIRIECCVMDDQV-NPPFBWRTSA-N","NameAliasMer":"BRD-K54395291","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54405293","pert_iname":"BRD-K54405293","canonical_smiles":"CNc1nc(N)c(c(Nc2ccccc2)n1)[N+]([O-])=O","inchi_key":"FOJIGPFBFSLRGR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3449329","NameAliasMer":"BRD-K54405293","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54408195","pert_iname":"BRD-K54408195","canonical_smiles":"COc1ccccc1C(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)Cc2cccnc2)c2ccccc12","inchi_key":"XLJJZSBNOHLXNG-SLSDLSHTSA-N","NameAliasMer":"BRD-K54408195","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54410116","pert_iname":"BRD-K54410116","canonical_smiles":"CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1cccnc1)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1","inchi_key":"OXCAKDYULKMTMJ-PFFFZIHFSA-N","NameAliasMer":"BRD-K54410116","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54419202","pert_iname":"BRD-K54419202","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3cc(ccc3S(=O)(=O)N(C[C@H]2C)[C@@H](C)CO)c4cccc(c4)C(=O)N(C)C)cc1","inchi_key":"CBOPBGRHGQIOTR-UETOGOEVSA-N","NameAliasMer":"BRD-K54419202","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54431311","pert_iname":"BRD-K54431311","canonical_smiles":"NCC[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1","inchi_key":"DUQQDWAUZUWJHX-SWHYSGLUSA-N","NameAliasMer":"BRD-K54431311","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54432046","pert_iname":"BRD-K54432046","canonical_smiles":"CCNC(=O)c1cc2CN([C@H](CCO)c2c(n1)-c1cccc(c1)-c1cccc(F)c1)[S@](=O)C(C)(C)C","inchi_key":"NQAKFRRPCXCRFS-GPJMPKJXSA-N","NameAliasMer":"BRD-K54432046","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54445308","pert_iname":"BRD-K54445308","canonical_smiles":"CC(C)N(C[C@@H]1N[C@@H](CO)[C@H]1c1ccccc1)C(=O)CN1CCOCC1","inchi_key":"TXADMCPTZYKUFW-BJLQDIEVSA-N","NameAliasMer":"BRD-K54445308","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54455139","pert_iname":"BRD-K54455139","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc3OCCCOc23)OCc4cn(CCCC1=O)nn4","inchi_key":"ATOJIXFYNQCGDG-SKPFHBQLSA-N","NameAliasMer":"BRD-K54455139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54456094","pert_iname":"BRD-K54456094","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccc1F","inchi_key":"IESMZGXEKVWDTA-MPCDZSKCSA-N","NameAliasMer":"BRD-K54456094","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54457715","pert_iname":"BRD-K54457715","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"RPGWXCDGQSLPTH-VDWGHMIBSA-N","NameAliasMer":"BRD-K54457715","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54470384","pert_iname":"BRD-K54470384","canonical_smiles":"Cn1c(NC2=NC3=C(C(=O)CCC3)C3(CCCC3)N2)nc2ccccc12","inchi_key":"OVAMOESLIVIBCJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138095","NameAliasMer":"BRD-K54470384","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54472228","pert_iname":"BRD-K54472228","canonical_smiles":"N[C@@H](CSc1cc(CCOO)cc(O)c1O)C(O)=O","inchi_key":"WTBCXMYMTQGUPP-ZETCQYMHSA-N","is_touchstone":0,"pubchem_cid":"73707553","NameAliasMer":"BRD-K54472228","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54492529","pert_iname":"BRD-K54492529","canonical_smiles":"CCCNC(=O)N1CC[C@@]2(CC1)CN(Cc1cccc(OC)c1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"ACQJDOUAMQFUKC-VWLOTQADSA-N","NameAliasMer":"BRD-K54492529","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54521353","pert_iname":"BRD-K54521353","canonical_smiles":"COc1cccc(NC(=O)N2CC3(C2)[C@@H]([C@@H](CO)N3C(C)=O)c2ccccc2)c1","inchi_key":"BMFQPRSVJKABNP-WOJBJXKFSA-N","NameAliasMer":"BRD-K54521353","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K54916924","pert_iname":"BRD-K54916924","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3c(NS(=O)(=O)C)cccc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"IAKBBZLEORGFOS-BSRJHKFKSA-N","NameAliasMer":"BRD-K54916924","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K54964414","pert_iname":"BRD-K54964414","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC(F)(F)F)C=C[C@@H]1NC(=O)CC1CC1","inchi_key":"QQIOQVYYWJVUEN-SRVKXCTJSA-N","NameAliasMer":"BRD-K54964414","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54971989","pert_iname":"BRD-K54971989","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCN2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccccc5)cc34","inchi_key":"VIZOEWJOWGMLTK-WWUYVNTOSA-N","NameAliasMer":"BRD-K54971989","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54972173","pert_iname":"BRD-K54972173","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3nccs3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"LLNFNSHBDLACGS-SVMVAKDDSA-N","NameAliasMer":"BRD-K54972173","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54980807","pert_iname":"BRD-K54980807","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","inchi_key":"JNXYUDJSGYXBCY-NEWSRXKRSA-N","NameAliasMer":"BRD-K54980807","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54986816","pert_iname":"BRD-K54986816","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccn2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"QSEJYNGOCYTBNI-UZINWLIJSA-N","is_touchstone":0,"pubchem_cid":"54630687","NameAliasMer":"BRD-K54986816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55004655","pert_iname":"BRD-K55004655","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)Cc3ccccc3)c3ccccc23)N1S(=O)(=O)c1ccccc1","inchi_key":"JVDZBXYYJOYVHG-JBRSBNLGSA-N","NameAliasMer":"BRD-K55004655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55009937","pert_iname":"BRD-K55009937","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@H]12","inchi_key":"KOAYSPOFMXWQDS-FPVCRCAZSA-N","NameAliasMer":"BRD-K55009937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55010869","pert_iname":"BRD-K55010869","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"HTMJKWITGYZJOG-SMOZNVCYSA-N","NameAliasMer":"BRD-K55010869","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55013500","pert_iname":"BRD-K55013500","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccccc2Cl)CC[C@H]1NC(=O)Cc1cccnc1","inchi_key":"WMHOVAQHNBVIPJ-QXAKKESOSA-N","NameAliasMer":"BRD-K55013500","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55025062","pert_iname":"BRD-K55025062","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2ccc(C)cc2)OCc3cn(CCCC1=O)nn3","inchi_key":"VOGIWUFDXLFNKS-WOIUINJBSA-N","NameAliasMer":"BRD-K55025062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55030454","pert_iname":"BRD-K55030454","canonical_smiles":"CCCC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)Nc2ccc(F)cc2)c2ccccc12","inchi_key":"CSSMSPNQBLKMRG-QKNQBKEWSA-N","NameAliasMer":"BRD-K55030454","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55034844","pert_iname":"BRD-K55034844","canonical_smiles":"COc1cc(cc(OC)c1OC)-c1csc(n1)N1CCC(CC1)C(N)=O","inchi_key":"LMXZFMAFJREVRG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338827","NameAliasMer":"BRD-K55034844","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K55038865","pert_iname":"BRD-K55038865","canonical_smiles":"COCCNC(=O)c1cc2CN([C@H](CCO)c2c(n1)-c1cccc(c1)C1=CCCC1)[S@](=O)C(C)(C)C","inchi_key":"RKRNHXQJFJMDQI-GPJMPKJXSA-N","NameAliasMer":"BRD-K55038865","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55055560","pert_iname":"BRD-K55055560","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)CC1CC1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"TULNDZSSKZKGPL-INKIHTAXSA-N","NameAliasMer":"BRD-K55055560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55065943","pert_iname":"BRD-K55065943","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)Nc2ccc(cc2)C(F)(F)F)CC[C@H]1NC(=O)c1cccnc1","inchi_key":"JHFKDWZHMFMOKL-QRVBRYPASA-N","NameAliasMer":"BRD-K55065943","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55069932","pert_iname":"BRD-K55069932","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)C1CCOCC1)c1ccc(cc1)-c1cccnc1","inchi_key":"WGGOFDUSRSVELN-QZNHQXDQSA-N","NameAliasMer":"BRD-K55069932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55071917","pert_iname":"BRD-K55071917","canonical_smiles":"COCCCNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4","inchi_key":"FMOSHIVCPVHAAN-GRKNLSHJSA-N","is_touchstone":0,"pubchem_cid":"23806752","NameAliasMer":"BRD-K55071917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55073475","pert_iname":"BRD-K55073475","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"HDXBPNDJZFTSGZ-NWWGNFDPSA-N","NameAliasMer":"BRD-K55073475","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K55078218","pert_iname":"BRD-K55078218","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)C=C[C@H]1NC(=O)c1ccncc1","inchi_key":"BQXPJFPCKYJDQK-YPAWHYETSA-N","NameAliasMer":"BRD-K55078218","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K55093794","pert_iname":"BRD-K55093794","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(CC1)S(C)(=O)=O)C(=O)C1CCOCC1","inchi_key":"OSCUPXLIQKAFLS-HXUWFJFHSA-N","NameAliasMer":"BRD-K55093794","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K55106539","pert_iname":"BRD-K55106539","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(=O)c(ccc3[C@@H]2N1C(=O)C1CCC1)-c1ccc(F)cc1","inchi_key":"YQHVQTZYSLOMSV-MMKMLUHNSA-N","NameAliasMer":"BRD-K55106539","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55116708","pert_iname":"BRD-K55116708","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4c(NC(=O)Nc5ccccc5)cccc4C1=O","inchi_key":"XHCFGJIATIGRMD-RNDKRWLGSA-N","is_touchstone":0,"pubchem_cid":"44507138","NameAliasMer":"BRD-K55116708","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K55129824","pert_iname":"BRD-K55129824","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"INXMEFHWZGRULI-CTWZREHQSA-N","NameAliasMer":"BRD-K55129824","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K55149044","pert_iname":"BRD-K55149044","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCc3ccc(cc3)-c3ccccc3)O[C@@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"DRCDGYYITPZHEH-FTOUHTJISA-N","is_touchstone":0,"pubchem_cid":"54654201","NameAliasMer":"BRD-K55149044","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55155550","pert_iname":"BRD-K55155550","canonical_smiles":"CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"SWSDLRUKDZMMNR-SJBKTWHCSA-N","is_touchstone":0,"pubchem_cid":"60190986","NameAliasMer":"BRD-K55155550","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55160246","pert_iname":"BRD-K55160246","canonical_smiles":"CC(C)N(C[C@H]1N[C@H](CO)[C@H]1c1ccc(cc1)-c1ccccc1)C(C)=O","inchi_key":"HKQKKWWMRZRAPL-VSKRKVRLSA-N","NameAliasMer":"BRD-K55160246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55179756","pert_iname":"BRD-K55179756","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O","inchi_key":"PEHWLDDZWQGNOT-DVHCVUMVSA-N","is_touchstone":0,"pubchem_cid":"44202980","chembl_id":"CHEMBL1705419","molregno":1086150,"PubChem_ID":44202980,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K55179756","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55185663","pert_iname":"BRD-K55185663","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"INBITKGVNBCCNN-GTEDWBNGSA-N","NameAliasMer":"BRD-K55185663","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55187504","pert_iname":"BRD-K55187504","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"CGOCMQHCURDBDJ-UMEGOILYSA-N","is_touchstone":0,"pubchem_cid":"54629285","NameAliasMer":"BRD-K55187504","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55191691","pert_iname":"BRD-K55191691","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)Nc1ccc(F)cc1","inchi_key":"PXSSOCWCVDYTEO-VURGRPCUSA-N","NameAliasMer":"BRD-K55191691","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55193076","pert_iname":"BRD-K55193076","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"PIYRLUCWZXVSBU-GSHUGGBRSA-N","NameAliasMer":"BRD-K55193076","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55194575","pert_iname":"BRD-K55194575","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1cccc(c1)-c1nc(cc2CN([C@@H](CCO)c12)[S@@](=O)C(C)(C)C)C(=O)NCc1ccccc1","inchi_key":"WJAYFAVILWHXQO-LPCUMCRCSA-N","is_touchstone":0,"pubchem_cid":"54649455","NameAliasMer":"BRD-K55194575","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55196996","pert_iname":"BRD-K55196996","canonical_smiles":"CCS(=O)(=O)N1C[C@H]2[C@@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#CC1CCCCC1","inchi_key":"CGCMBOVQMWYHMO-FUDKSRODSA-N","NameAliasMer":"BRD-K55196996","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K55204560","pert_iname":"BRD-K55204560","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(CC1)S(=O)(=O)c1cccc(C)c1)C(=O)Nc1cccc(F)c1","inchi_key":"LFOOAYMMTLFPQJ-HHHXNRCGSA-N","NameAliasMer":"BRD-K55204560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55210983","pert_iname":"BRD-K55210983","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)CC3CCCCC3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"LVWPDIFFHCBIRV-BCVXLEMTSA-N","NameAliasMer":"BRD-K55210983","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55216557","pert_iname":"BRD-K55216557","canonical_smiles":"CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"QTKSJTZHLLMPJE-DRSNIGMVSA-N","NameAliasMer":"BRD-K55216557","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55216615","pert_iname":"BRD-K55216615","canonical_smiles":"Fc1cccc(F)c1S(=O)(=O)[C@H]2CC[C@H](CC2)S(=O)(=O)c3ccc4OCCOc4c3","inchi_key":"OTWVDUYNRRJNNO-OKILXGFUSA-N","is_touchstone":0,"pubchem_cid":"44142158","chembl_id":"CHEMBL1722548","molregno":1103279,"PubChem_ID":44142158,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K55216615","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K55231301","pert_iname":"BRD-K55231301","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"QAXWADXATYBNKX-JBYIUTFZSA-N","NameAliasMer":"BRD-K55231301","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55232867","pert_iname":"BRD-K55232867","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C","inchi_key":"PCJFVZCPKBPEAR-MCFFVMPBSA-N","NameAliasMer":"BRD-K55232867","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55242988","pert_iname":"BRD-K55242988","canonical_smiles":"Oc1ccc2cccc(CCNC(=O)CBr)c2c1","inchi_key":"YNIMWJBLZMGERM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"21917176","NameAliasMer":"BRD-K55242988","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55251364","pert_iname":"BRD-K55251364","canonical_smiles":"CCC(=O)N1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]12)C(=O)NCCCN(C)C","inchi_key":"GDXCTQXPLLMICC-UIYANEJRSA-N","NameAliasMer":"BRD-K55251364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55252655","pert_iname":"BRD-K55252655","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@@H]2COc2ccc(NC(=O)Nc3cccc(C)c3)cc2C1=O","inchi_key":"SECMWWJMRQEFAV-PAUTXSKSSA-N","NameAliasMer":"BRD-K55252655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55260239","pert_iname":"BRD-K55260239","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(CC4CC4)C[C@]33CN(C3)S(=O)(=O)c3cn(C)cn3)n(C)c2c1","inchi_key":"LLXXDGJIXJGBNX-FQEVSTJZSA-N","is_touchstone":0,"pubchem_cid":"60187283","NameAliasMer":"BRD-K55260239","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55277887","pert_iname":"BRD-K55277887","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(CC3CCOCC3)C2)N1Cc1cncnc1","inchi_key":"XGZWTPFXDIXACC-FGZHOGPDSA-N","NameAliasMer":"BRD-K55277887","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55282910","pert_iname":"BRD-K55282910","canonical_smiles":"CCCN(C)C[C@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)c3ccccc3","inchi_key":"SVKJOHOIDWZOJW-KGVIQGDOSA-N","NameAliasMer":"BRD-K55282910","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55288106","pert_iname":"BRD-K55288106","canonical_smiles":"OC[C@H]1N(Cc2ccccn2)[C@@H](CN(C)S(C)(=O)=O)[C@H]1c1ccccc1","inchi_key":"RQHYYUNNBVLCKA-IPMKNSEASA-N","NameAliasMer":"BRD-K55288106","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55290744","pert_iname":"BRD-K55290744","canonical_smiles":"COc1ccc2c3c([C@H](CO)NC[C@]33CCN(CC3)C(=O)Nc3ccccc3F)n(C)c2c1","inchi_key":"FFFJFNZNKDQNHE-FQEVSTJZSA-N","is_touchstone":0,"pubchem_cid":"60187600","NameAliasMer":"BRD-K55290744","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55293774","pert_iname":"BRD-K55293774","canonical_smiles":"COc1ccc(CNC(=O)N(C)C[C@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"BRMWAKMKOMKLLH-DDFCPOBKSA-N","NameAliasMer":"BRD-K55293774","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55295918","pert_iname":"BRD-K55295918","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3N(C)CCOc3c2)OCc4ccccc4-c5ccccc5C1=O","inchi_key":"LYDBHCHWWOEKQE-TWVHRYOLSA-N","NameAliasMer":"BRD-K55295918","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55297678","pert_iname":"BRD-K55297678","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)Nc4c(F)cccc4F)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"HLFXQWPRBSRVAN-MFMILTCTSA-N","NameAliasMer":"BRD-K55297678","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55300135","pert_iname":"BRD-K55300135","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"UEIRNIQKIBOUIF-RNHFSVANSA-N","is_touchstone":0,"pubchem_cid":"54618326","NameAliasMer":"BRD-K55300135","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55308802","pert_iname":"BRD-K55308802","canonical_smiles":"OC[C@H]1[C@@H]2[C@@H](CN(C(=O)c3ccccn3)c3ccccc23)N1C(=O)Nc1ccccc1F","inchi_key":"ZPDCCBMYJGFFFY-FSSWDIPSSA-N","NameAliasMer":"BRD-K55308802","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55313038","pert_iname":"BRD-K55313038","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@H](CC(=O)NC3CCC3)CC[C@@H]2N(C1)C(=O)Nc1ccc(Cl)c(Cl)c1","inchi_key":"KPSAIAGNOOFEEI-CPLUKWAASA-N","NameAliasMer":"BRD-K55313038","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55322029","pert_iname":"BRD-K55322029","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","inchi_key":"WIJHLCNCWFONNF-DRSNIGMVSA-N","NameAliasMer":"BRD-K55322029","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55330917","pert_iname":"BRD-K55330917","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc2N[C@@H](CO)[C@H]3CCN(Cc4nccs4)[C@H]3c2c1","inchi_key":"KJPRLQVAZHXAED-WNOPAQSVSA-N","NameAliasMer":"BRD-K55330917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55331619","pert_iname":"BRD-K55331619","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(Cc3ccccc3)nn2)CC[C@H]1NS(=O)(=O)c1ccccc1F","inchi_key":"INJNPRWYOQJIJD-CEMLEFRQSA-N","NameAliasMer":"BRD-K55331619","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55332332","pert_iname":"BRD-K55332332","canonical_smiles":"CSc1ccc(cc1)[C@@H]1CN2CCC[C@@H]2c2ccccc12","inchi_key":"YVKDUIAAPBKHMJ-RBUKOAKNSA-N","is_touchstone":0,"pubchem_cid":"3036461","chembl_id":"CHEMBL34990","molregno":47729,"PubChem_ID":3036461,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K55332332","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55340188","pert_iname":"BRD-K55340188","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1ccncc1","inchi_key":"LURUAEVVSCDZBN-LSQMVHIFSA-N","NameAliasMer":"BRD-K55340188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55341184","pert_iname":"BRD-K55341184","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)c1cccc(F)c1)c1ccc(cc1)C1=CCCC1","inchi_key":"PYTMZFQKCRSVHE-WPFOTENUSA-N","is_touchstone":0,"pubchem_cid":"60188702","NameAliasMer":"BRD-K55341184","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55341496","pert_iname":"BRD-K55341496","canonical_smiles":"CCC(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO)C3=CCCC3","inchi_key":"NEJRRDNCCIILSE-LZJOCLMNSA-N","is_touchstone":0,"pubchem_cid":"54625138","NameAliasMer":"BRD-K55341496","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55341911","pert_iname":"BRD-K55341911","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)-c2ccccc2F)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","inchi_key":"RQZDEGSLOUOYBH-ICPLQIHGSA-N","NameAliasMer":"BRD-K55341911","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55343182","pert_iname":"BRD-K55343182","canonical_smiles":"C[C@@H](O)C#Cc1cnc2O[C@H](CN(C)C(=O)Cc3ccncc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"XXZIILLLBOPLBY-RTXPOLOASA-N","NameAliasMer":"BRD-K55343182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55345749","pert_iname":"BRD-K55345749","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(Cc3nccs3)C2)N1C(=O)c1ccccc1","inchi_key":"WWGFWYMZBQNTIO-TZIWHRDSSA-N","NameAliasMer":"BRD-K55345749","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55345900","pert_iname":"BRD-K55345900","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1)c1ccccc1","inchi_key":"UIBIEJVTTJAUBZ-NTTHZYIWSA-N","NameAliasMer":"BRD-K55345900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55362990","pert_iname":"BRD-K55362990","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCC3CC3)O[C@H]2COc2ccc(NC(=O)NC3CCCC3)cc2C1=O","inchi_key":"OPKRVFTXMKZUJR-WPYKKVEZSA-N","NameAliasMer":"BRD-K55362990","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55380358","pert_iname":"BRD-K55380358","canonical_smiles":"CO[C@H](CN(C)Cc1nccs1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"APKXKRHWPGHKNH-NLWGTHIKSA-N","NameAliasMer":"BRD-K55380358","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55381473","pert_iname":"BRD-K55381473","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@@H](C)N(C[C@H]1C)S(=O)(=O)CC(F)(F)F","inchi_key":"LAYZWFLVYRXBBA-SEPYTNNBSA-N","NameAliasMer":"BRD-K55381473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55385841","pert_iname":"BRD-K55385841","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2F)Oc3ncc(cc3C1=O)c4ccccc4F","inchi_key":"WIOZUZDNYVUERU-MVYHEMRASA-N","is_touchstone":0,"pubchem_cid":"54630363","NameAliasMer":"BRD-K55385841","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55415928","pert_iname":"BRD-K55415928","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc3ncc(cc3C1=O)c4cncnc4","inchi_key":"KCOGFDLBSVUITM-SPEDKVCISA-N","NameAliasMer":"BRD-K55415928","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55426263","pert_iname":"BRD-K55426263","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CN(CC4CCOCC4)C3)n(C)c2c1","inchi_key":"DRWNTKOQDOWYNX-GOSISDBHSA-N","is_touchstone":0,"pubchem_cid":"60189911","NameAliasMer":"BRD-K55426263","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55432508","pert_iname":"BRD-K55432508","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@@H]1C","inchi_key":"OXAYHDRNXZXDOZ-ISTJGCCRSA-N","NameAliasMer":"BRD-K55432508","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55434198","pert_iname":"BRD-K55434198","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc3ncc(cc3C1=O)c4ccc(C#N)cc4","inchi_key":"KJZOGGIMPWHLRO-MVYHEMRASA-N","NameAliasMer":"BRD-K55434198","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55437057","pert_iname":"BRD-K55437057","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H]2COc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","inchi_key":"VDMGESCZGFUZFC-VTZPFEBOSA-N","NameAliasMer":"BRD-K55437057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55442031","pert_iname":"BRD-K55442031","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)CN1CCOCC1","inchi_key":"MEZRSQVRRGLIAD-PQNGQFLHSA-N","NameAliasMer":"BRD-K55442031","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55446881","pert_iname":"BRD-K55446881","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)C[C@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)c1ccccc1","inchi_key":"PPQNLGLVWDESKN-VHCQPULKSA-N","NameAliasMer":"BRD-K55446881","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55452151","pert_iname":"BRD-K55452151","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc3cc(ccc3S1(=O)=O)c4cccc(C#N)c4","inchi_key":"PCKDIUISIKHUJW-HHJKRLRDSA-N","NameAliasMer":"BRD-K55452151","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55461955","pert_iname":"BRD-K55461955","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"RSKGZFLSRBPJST-YDXRHMNESA-N","NameAliasMer":"BRD-K55461955","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55467482","pert_iname":"BRD-K55467482","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1cncnc1","inchi_key":"OCUSHSOFWHSZMS-KOUNCHBCSA-N","NameAliasMer":"BRD-K55467482","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55482336","pert_iname":"BRD-K55482336","canonical_smiles":"CCCC#Cc1cnc2O[C@H](CN(C)Cc3ccccc3F)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"RXPBILAYEMNMFE-WZOHSFFVSA-N","NameAliasMer":"BRD-K55482336","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55487965","pert_iname":"BRD-K55487965","canonical_smiles":"Cn1nnnc1Sc2ncnc3scc(c4ccccc4Cl)c23","inchi_key":"HHEHBOFRTLPQEV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142137","chembl_id":"CHEMBL1526989","molregno":950873,"PubChem_ID":44142137,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K55487965","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55502647","pert_iname":"BRD-K55502647","canonical_smiles":"COc1ccccc1Nc2nc(nc(n2)N3CCOCC3)N4CCOCC4","inchi_key":"PYEYOUDHDVXHAG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"18580220","chembl_id":"CHEMBL1420585","molregno":844469,"PubChem_ID":18580220,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K55502647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55504273","pert_iname":"BRD-K55504273","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"DSAVDXHQQHIKAO-UZINWLIJSA-N","NameAliasMer":"BRD-K55504273","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55507662","pert_iname":"BRD-K55507662","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)C1CCOCC1)-c1cccc(F)c1","inchi_key":"MWKSBEGZIHONLC-UEVCKROQSA-N","NameAliasMer":"BRD-K55507662","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55522699","pert_iname":"BRD-K55522699","canonical_smiles":"C/C=C/c1cnc2O[C@@H](CN(C)S(=O)(=O)c3cn(C)cn3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"KGPKEHLIXQTDQP-GAFRDZLWSA-N","NameAliasMer":"BRD-K55522699","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55522920","pert_iname":"BRD-K55522920","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO","inchi_key":"OWPXWWCVMFAFIQ-MZLICYQSSA-N","NameAliasMer":"BRD-K55522920","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55533488","pert_iname":"BRD-K55533488","canonical_smiles":"C[C@@H]1CC(=O)NN=C1c1ccc(cc1)N1CCOCC1","inchi_key":"AUJRLIIKYCIXHN-LLVKDONJSA-N","is_touchstone":0,"pubchem_cid":"71576758","NameAliasMer":"BRD-K55533488","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K55557659","pert_iname":"BRD-K55557659","canonical_smiles":"Cn1cc(c2ccccc12)P(=S)(c1ccccc1)c1ccccc1","inchi_key":"URKGXOWAJDCVER-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44634539","chembl_id":"CHEMBL1474223","molregno":898107,"PubChem_ID":44634539,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K55557659","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55561254","pert_iname":"BRD-K55561254","canonical_smiles":"O[C@H]1CN[C@H]2CC[C@H](CC(=O)NCc3ccc4OCOc4c3)O[C@@H]2COC1","inchi_key":"YFRMSEXFMHDWES-JTOWHCCKSA-N","NameAliasMer":"BRD-K55561254","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55569103","pert_iname":"BRD-K55569103","canonical_smiles":"COCCNC(=O)c1cc2CN([C@H](CCO)c2c(n1)c3cccc(c3)c4cccc(F)c4)S(=O)C(C)(C)C","inchi_key":"RYACMGXBLHGDBX-PNRFPLAFSA-N","NameAliasMer":"BRD-K55569103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55569739","pert_iname":"BRD-K55569739","canonical_smiles":"COc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@H]([C@H]3C2)c2ccc(cc2)-c2ccccc2F)cc1","inchi_key":"RFUZVCVZMIURGH-FCEKVYKBSA-N","NameAliasMer":"BRD-K55569739","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55578148","pert_iname":"BRD-K55578148","canonical_smiles":"N[C@H]1CC[C@@H](CCn2cc(nn2)-c2ccccn2)O[C@H]1CO","inchi_key":"UZCFPAZMYSFTCU-HUBLWGQQSA-N","NameAliasMer":"BRD-K55578148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55588166","pert_iname":"BRD-K55588166","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)C(=O)Nc3ccccc3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"GBDHSNMZLIRBLK-ZXPXOXBPSA-N","NameAliasMer":"BRD-K55588166","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55596430","pert_iname":"BRD-K55596430","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@H]2N(C1)S(=O)(=O)c1cccc(Cl)c1","inchi_key":"WUWHFUUUQPRUMO-UKAVVXHISA-N","NameAliasMer":"BRD-K55596430","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55597137","pert_iname":"BRD-K55597137","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1O[C@@H](CO)[C@H](NC(=O)Nc2ccccc2F)C=C1","inchi_key":"ZHYLMLAAZLDJNG-OLMNPRSZSA-N","NameAliasMer":"BRD-K55597137","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55612480","pert_iname":"BRD-K55612480","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)NC4CCCCC4)cc3C1=O","inchi_key":"HWJRKQFKDZCYLU-VTRVSUCGSA-N","is_touchstone":0,"pubchem_cid":"44498603","NameAliasMer":"BRD-K55612480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55623459","pert_iname":"BRD-K55623459","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(CC3CCOCC3)C[C@@H]12","inchi_key":"IBKPXPSBRQEHJZ-AWCRTANDSA-N","is_touchstone":0,"pubchem_cid":"54669290","NameAliasMer":"BRD-K55623459","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55624132","pert_iname":"BRD-K55624132","canonical_smiles":"CO[C@H](CN(C)C(=O)c1ccc2OCOc2c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"XFQUVXMASIHRAZ-YDIMBITNSA-N","NameAliasMer":"BRD-K55624132","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55630727","pert_iname":"BRD-K55630727","canonical_smiles":"CN(C)c1nc(N)nc(CSc2nnnn2c3ccc(Cl)cc3)n1","inchi_key":"CQHMDEUCEOJCOL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"17564913","chembl_id":"CHEMBL1393974","molregno":817858,"PubChem_ID":17564913,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K55630727","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55630970","pert_iname":"BRD-K55630970","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Cc4ccccc4)cc3CC1=O","inchi_key":"XJOPVLQFFGEWNL-BURCIIJTSA-N","NameAliasMer":"BRD-K55630970","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55633328","pert_iname":"BRD-K55633328","canonical_smiles":"COCC(=O)N1[C@@H](CO)[C@@H]2[C@H]1CN(C)c1ccccc21","inchi_key":"IUTSGSRNULSIQV-IPYPFGDCSA-N","NameAliasMer":"BRD-K55633328","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55637344","pert_iname":"BRD-K55637344","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccccc2F)C[C@H]1C","inchi_key":"BEBQDKOSRNKXPA-GAKIBJFNSA-N","NameAliasMer":"BRD-K55637344","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55640577","pert_iname":"BRD-K55640577","canonical_smiles":"COCCN(C[C@H]1[C@@H]([C@H](CO)N1C(C)=O)c1ccccc1)C(=O)c1cccnc1","inchi_key":"QFILVVKSXIQKON-ACRUOGEOSA-N","NameAliasMer":"BRD-K55640577","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55640612","pert_iname":"BRD-K55640612","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)S(=O)(=O)c3ccccc3)[C@H](C)CN([C@@H](C)CO)C(=O)Cc2c1","inchi_key":"HGWAOVZJNBZMAA-OHUGHZGNSA-N","NameAliasMer":"BRD-K55640612","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55641492","pert_iname":"BRD-K55641492","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"JZXYXAGICCVVHG-NOOIUNMQSA-N","NameAliasMer":"BRD-K55641492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55648964","pert_iname":"BRD-K55648964","canonical_smiles":"CCS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#CC1CCCCC1","inchi_key":"CGCMBOVQMWYHMO-XJUOHMSHSA-N","NameAliasMer":"BRD-K55648964","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55657259","pert_iname":"BRD-K55657259","canonical_smiles":"COCC#Cc1ccc2c(O[C@H](CN(C)Cc3ccccn3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"XQGYHBQFJUCHTM-MZLICYQSSA-N","NameAliasMer":"BRD-K55657259","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55659732","pert_iname":"BRD-K55659732","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO","inchi_key":"BNYRIOADMGPGIR-YCRNBWNJSA-N","NameAliasMer":"BRD-K55659732","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55666799","pert_iname":"BRD-K55666799","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4ccc(NS(=O)(=O)C)cc4CC1=O","inchi_key":"XYJNBNRQTGEDGH-IQLGONJTSA-N","NameAliasMer":"BRD-K55666799","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55667009","pert_iname":"BRD-K55667009","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)N[C@H](C)c2ccccc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"WVFRUYXRTWIHMU-BHUVWSLTSA-N","NameAliasMer":"BRD-K55667009","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55681368","pert_iname":"BRD-K55681368","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2F)Oc3cc(ccc3S1(=O)=O)c4ccncc4","inchi_key":"QHDFXKNEEFSYRF-IMWIBFENSA-N","NameAliasMer":"BRD-K55681368","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55681488","pert_iname":"BRD-K55681488","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)C6CCOCC6)cc45","inchi_key":"AJGJMULVCJFZBU-PWKYGKGFSA-N","NameAliasMer":"BRD-K55681488","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55692246","pert_iname":"BRD-K55692246","canonical_smiles":"CCCNC(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"JRGGKERBHXAIAP-WPFOTENUSA-N","NameAliasMer":"BRD-K55692246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55693448","pert_iname":"BRD-K55693448","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(Cc1ccccc1)CC2=O","inchi_key":"XSDFHOHDMKHWQT-OHSXHVKISA-N","NameAliasMer":"BRD-K55693448","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55697606","pert_iname":"BRD-K55697606","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CN(C1)S(C)(=O)=O)C(=O)c1ccccn1","inchi_key":"RAQOAUPORXYHHF-SFHVURJKSA-N","NameAliasMer":"BRD-K55697606","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55699053","pert_iname":"BRD-K55699053","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO","inchi_key":"SFUGSXPFEQWGAS-FXIKWKPTSA-N","NameAliasMer":"BRD-K55699053","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55702567","pert_iname":"BRD-K55702567","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N1C[C@H]2[C@H]([C@@H](CO)N2Cc2cccnc2)c2ccccc12","inchi_key":"SHQNIKSLQGYNDM-RBZQAINGSA-N","NameAliasMer":"BRD-K55702567","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55706946","pert_iname":"BRD-K55706946","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@@H]1[C@H](CO)N(CC2CC2)C11CN(C1)S(C)(=O)=O","inchi_key":"SZNRLOSZMNIQEX-JTHBVZDNSA-N","NameAliasMer":"BRD-K55706946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55713064","pert_iname":"BRD-K55713064","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)[C@@H](CO)O1)c5ccccc5","inchi_key":"SUQCIPRCFCPKOO-YFSMRKRJSA-N","NameAliasMer":"BRD-K55713064","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55715339","pert_iname":"BRD-K55715339","canonical_smiles":"OCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1","inchi_key":"QXZFAILDNWQRAW-JJIBRWJFSA-N","is_touchstone":0,"pubchem_cid":"44507806","NameAliasMer":"BRD-K55715339","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55722623","pert_iname":"BRD-K55722623","canonical_smiles":"Oc1ccc(-c2ccccc2F)c2cccnc12","inchi_key":"AZMPNDKCBUEXJV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44460166","chembl_id":"CHEMBL1551703","molregno":975587,"PubChem_ID":44460166,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K55722623","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55730324","pert_iname":"BRD-K55730324","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"WQZORWGHLUMPIH-RRQZXNHTSA-N","NameAliasMer":"BRD-K55730324","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55743249","pert_iname":"BRD-K55743249","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)NCc4ccccc4F)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"MAZJZTZSELFTOO-HARLFGEKSA-N","NameAliasMer":"BRD-K55743249","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55743364","pert_iname":"BRD-K55743364","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CC2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"YAQCSVWFCUIVLJ-OUDXUNEISA-N","NameAliasMer":"BRD-K55743364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55749829","pert_iname":"BRD-K55749829","canonical_smiles":"CCc1csc(n1)N1[C@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)C=CC","inchi_key":"SLFKQKCTISPXPS-UDGIKMKVSA-N","is_touchstone":0,"pubchem_cid":"54649953","NameAliasMer":"BRD-K55749829","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55767126","pert_iname":"BRD-K55767126","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC(F)(F)F)C=C[C@@H]1NC(=O)CC1CC1","inchi_key":"QQIOQVYYWJVUEN-SDDRHHMPSA-N","NameAliasMer":"BRD-K55767126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55767217","pert_iname":"BRD-K55767217","canonical_smiles":"COCC(=O)N1CC[C@H]2[C@@H]1c1cc(ccc1N(C)[C@H]2CO)-c1ccc(F)cc1","inchi_key":"OWZWTDQWRCAHMI-PIPMEXSNSA-N","NameAliasMer":"BRD-K55767217","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55767450","pert_iname":"BRD-K55767450","canonical_smiles":"CN(C)CC(=O)N1CCCCN2[C@@H](CO)[C@@H]([C@@H]2C1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"ZAHXKZOKOUSJMC-RQCXMJCWSA-N","NameAliasMer":"BRD-K55767450","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55775078","pert_iname":"BRD-K55775078","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCc3cn(CCCC1=O)nn3","inchi_key":"HYHIJLYQTCYSKX-WAOWUJCRSA-N","NameAliasMer":"BRD-K55775078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55792644","pert_iname":"BRD-K55792644","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CN(C3)S(=O)(=O)c3cn(C)cn3)C(=O)Nc3ccc(F)cc3)n(C)c2c1","inchi_key":"GSFSHJGWCPBMNU-JOCHJYFZSA-N","NameAliasMer":"BRD-K55792644","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55793776","pert_iname":"BRD-K55793776","canonical_smiles":"COc1ccc(C[C@H]2CCc3cnnn3COC[C@H](Cc3ccccc3)NC2=O)cc1","inchi_key":"ZTXIXZGWFUPFTL-RTWAWAEBSA-N","NameAliasMer":"BRD-K55793776","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55806039","pert_iname":"BRD-K55806039","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)NCC2CCCCC2)O[C@H]1CO","inchi_key":"VHNINRJVEBHVBF-BBWFWOEESA-N","NameAliasMer":"BRD-K55806039","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55808012","pert_iname":"BRD-K55808012","canonical_smiles":"CN(C)C(=O)c1cc2CN([C@H](CCO)c2c(n1)-c1cccc(c1)C1=CCCC1)[S@](=O)C(C)(C)C","inchi_key":"PGDAOJJPUPXGSS-GRMGDBHTSA-N","NameAliasMer":"BRD-K55808012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55809413","pert_iname":"BRD-K55809413","canonical_smiles":"COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(ccc1N[C@H]2CO)-c1ccc(cc1)C#N","inchi_key":"CNSZSOIIGAOJAV-CHZKFRDHSA-N","NameAliasMer":"BRD-K55809413","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55813437","pert_iname":"BRD-K55813437","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]([C@H]1C(=O)NCC1CC1)N2C(=O)C1CC1","inchi_key":"YVZLAXVGGRSZTP-YJMBLLCNSA-N","NameAliasMer":"BRD-K55813437","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55816391","pert_iname":"BRD-K55816391","canonical_smiles":"COc1ccccc1CN1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1cccc(c1)C#N","inchi_key":"QOVFPCHJGWGUIZ-XNSYCPOSSA-N","is_touchstone":0,"pubchem_cid":"60185154","NameAliasMer":"BRD-K55816391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55819735","pert_iname":"BRD-K55819735","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H](C)NC[C@H]1C","inchi_key":"RYHWAKGNXXOPFN-CKNLXJGOSA-N","NameAliasMer":"BRD-K55819735","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55827386","pert_iname":"BRD-K55827386","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc3c(NC(=O)CCCCCC(=O)Nc4ccccc4N)cccc3C1=O","inchi_key":"FLULYEBPWOEKQH-BKZGZDJESA-N","is_touchstone":0,"pubchem_cid":"44506722","NameAliasMer":"BRD-K55827386","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55844427","pert_iname":"BRD-K55844427","canonical_smiles":"Cc1nnc2sc(nn12)c3ccc(C)c(NC(=O)c4ccc(o4)c5cccc(Cl)c5)c3","inchi_key":"ACNKWXDVXVEMDQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338860","NameAliasMer":"BRD-K55844427","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K55857083","pert_iname":"BRD-K55857083","canonical_smiles":"CCN(C[C@H]1N[C@H](CO)[C@@H]1c1ccc(cc1)C1=CCCC1)C(=O)c1ccncc1","inchi_key":"OPNPVISNSSGKSU-DNVJHFABSA-N","is_touchstone":0,"pubchem_cid":"54652101","NameAliasMer":"BRD-K55857083","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55860636","pert_iname":"BRD-K55860636","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(F)c2)OCc3cn(CCCC1=O)nn3","inchi_key":"HYLLQKBLPQWSSO-XGHQBKJUSA-N","NameAliasMer":"BRD-K55860636","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55864253","pert_iname":"BRD-K55864253","canonical_smiles":"CCC(=O)N1C[C@H]2[C@@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)-c1ccc(cc1)C#N","inchi_key":"DEKGAOOYVBFWKT-JTAQYXEDSA-N","NameAliasMer":"BRD-K55864253","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55875111","pert_iname":"BRD-K55875111","canonical_smiles":"CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1","inchi_key":"XTMFCURZJJHNFP-NXNVCVFFSA-N","NameAliasMer":"BRD-K55875111","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55878534","pert_iname":"BRD-K55878534","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)c1cnccn1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"GBNDAOCBOQNOMP-AOMHYAKDSA-N","is_touchstone":0,"pubchem_cid":"60191199","NameAliasMer":"BRD-K55878534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55880295","pert_iname":"BRD-K55880295","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"BXWHKXPVJGEBOL-RZIGYZOXSA-N","NameAliasMer":"BRD-K55880295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55883155","pert_iname":"BRD-K55883155","canonical_smiles":"CS(=O)(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C11CN(Cc2cc(F)ccc2F)C1","inchi_key":"ZTMUWEMSQXXXNV-RBUKOAKNSA-N","NameAliasMer":"BRD-K55883155","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55896440","pert_iname":"BRD-K55896440","canonical_smiles":"CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1cccc(c1)C#N)C(=O)NCCN1CCCCC1","inchi_key":"APUVMPYXYOEPCI-QHKNHCAJSA-N","is_touchstone":0,"pubchem_cid":"54649343","chembl_id":"CHEMBL3561786","molregno":1943537,"PubChem_ID":54649343,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K55896440","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55896799","pert_iname":"BRD-K55896799","canonical_smiles":"C[C@H]1CC=CCCCN[C@@H](COC1=O)c1ccccc1","inchi_key":"YAIMJASQNYPANM-JLALNRMCSA-N","is_touchstone":0,"pubchem_cid":"70680408","NameAliasMer":"BRD-K55896799","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55897144","pert_iname":"BRD-K55897144","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"PBZGESVUNIXUSB-RHGYRFJNSA-N","NameAliasMer":"BRD-K55897144","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55910052","pert_iname":"BRD-K55910052","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCc3cn(CCCC1=O)nn3","inchi_key":"DGDOMSZWPVXBGZ-CNNODRBYSA-N","NameAliasMer":"BRD-K55910052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55943540","pert_iname":"BRD-K55943540","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)[C@@H]2CCCN2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"QNPXTRYBNJAKIP-DEQMQSMYSA-N","NameAliasMer":"BRD-K55943540","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55966666","pert_iname":"BRD-K55966666","canonical_smiles":"OCCNc1nc(Nc2ccccc2Oc3ccccc3)nc(n1)N4CCCC4","inchi_key":"SOJHGFJRAQRFOT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"23648026","chembl_id":"CHEMBL236484","molregno":398901,"PubChem_ID":23648026,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K55966666","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55972177","pert_iname":"BRD-K55972177","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)C1CCN(CC1)c1nc(nc2ccccc12)-c1cccs1","inchi_key":"UFGXHAYLSMZGGX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44246457","chembl_id":"CHEMBL1394015","molregno":817899,"PubChem_ID":44246457,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K55972177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55981249","pert_iname":"BRD-K55981249","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(Cc4ccccc4Cl)C[C@]33CCN(CC3)C(=O)CC3CC3)n(C)c2c1","inchi_key":"MDSJDARPNRSSLZ-AREMUKBSSA-N","NameAliasMer":"BRD-K55981249","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55992427","pert_iname":"BRD-K55992427","canonical_smiles":"Fc1ccccc1-c1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)c1ccc2OCOc2c1","inchi_key":"PUQLLSXBJCUOFR-RUMRUAAYSA-N","NameAliasMer":"BRD-K55992427","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55996963","pert_iname":"BRD-K55996963","canonical_smiles":"CSc1nc(N)n(n1)c2cc(Cl)cc(Cl)c2","inchi_key":"MPHAUGVSNOVVLL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2818504","NameAliasMer":"BRD-K55996963","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55996983","pert_iname":"BRD-K55996983","canonical_smiles":"C(N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1ccncc1)c1nccs1","inchi_key":"UAJVUZANJCWABF-OPVJXMOQSA-N","is_touchstone":0,"pubchem_cid":"60184859","NameAliasMer":"BRD-K55996983","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56004278","pert_iname":"BRD-K56004278","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]1C)OC","inchi_key":"ZGJMWZDWXNCIBA-IUKKYPGJSA-N","NameAliasMer":"BRD-K56004278","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56014252","pert_iname":"BRD-K56014252","canonical_smiles":"CS(=O)(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#Cc1ccc(F)cc1","inchi_key":"DUYFFANIOYJIMN-TUNNFDKTSA-N","NameAliasMer":"BRD-K56014252","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56024573","pert_iname":"BRD-K56024573","canonical_smiles":"COc1cccc(c1)c2ccc3ncnc(NCc4ccc5OCOc5c4)c3c2","inchi_key":"ACHRAKKJEPOMKJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142060","chembl_id":"CHEMBL1446506","molregno":870390,"PubChem_ID":44142060,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K56024573","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56040287","pert_iname":"BRD-K56040287","canonical_smiles":"CCC(=O)N1[C@@H](CO)[C@H]([C@H]1CNC(=O)c1ccncc1)c1ccc(cc1)C=CC","inchi_key":"UEFOLBWVTVSDRS-HUNZNOSRSA-N","NameAliasMer":"BRD-K56040287","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56040567","pert_iname":"BRD-K56040567","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(Cc4cccnc4)CC3)S(=O)(=O)c3ccc(C)cc3)n(C)c2c1","inchi_key":"DQPBTBBLMJFMME-MUUNZHRXSA-N","NameAliasMer":"BRD-K56040567","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56046253","pert_iname":"BRD-K56046253","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CNc3ccccc23)N1C(=O)Nc1ccc(F)cc1","inchi_key":"ZANRKKPBGNDREH-ZACQAIPSSA-N","NameAliasMer":"BRD-K56046253","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56051237","pert_iname":"BRD-K56051237","canonical_smiles":"COCC#Cc1ccc2c(O[C@H](CN(C)S(=O)(=O)c3ccc(OC)cc3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"NHORSMPXTAJMFN-WZOHSFFVSA-N","NameAliasMer":"BRD-K56051237","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56068611","pert_iname":"BRD-K56068611","canonical_smiles":"COc1cccc(CN2[C@H](CO)[C@H](c3ccccc3)C22CN(C2)C(=O)C2CCCCC2)c1","inchi_key":"PFMWKVKHLLGSFC-RPBOFIJWSA-N","NameAliasMer":"BRD-K56068611","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56076713","pert_iname":"BRD-K56076713","canonical_smiles":"CCN(C[C@@H]1[C@H]([C@@H](CO)N1C(=O)COC)c1ccccc1)S(C)(=O)=O","inchi_key":"JMXAVHBHXJKRLD-BFYDXBDKSA-N","NameAliasMer":"BRD-K56076713","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56079297","pert_iname":"BRD-K56079297","canonical_smiles":"CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"BBROUNWBLSFMDY-WOVHNISZSA-N","NameAliasMer":"BRD-K56079297","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56104093","pert_iname":"BRD-K56104093","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@H]12)C(=O)Nc1ccc(F)cc1","inchi_key":"XNACUZIZQDXWGE-IJZKVLOXSA-N","NameAliasMer":"BRD-K56104093","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56116682","pert_iname":"BRD-K56116682","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(F)cc2)Oc3ncc(cc3C1=O)c4ccccc4F","inchi_key":"RWSLHDGTQNPOLJ-UYXZNNOOSA-N","is_touchstone":0,"pubchem_cid":"54626033","NameAliasMer":"BRD-K56116682","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56124197","pert_iname":"BRD-K56124197","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"HNVRJEXAKGMODG-MRUHUIDDSA-N","NameAliasMer":"BRD-K56124197","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56130969","pert_iname":"BRD-K56130969","canonical_smiles":"CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@@H]12","inchi_key":"WWAGOAOIMIOBRQ-RMRNXIRCSA-N","is_touchstone":0,"pubchem_cid":"54658087","NameAliasMer":"BRD-K56130969","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56150975","pert_iname":"BRD-K56150975","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C2=O)OC)C(=O)NC(C)C)c1","inchi_key":"AOOMHDUDPOWWMY-CBGDNZLLSA-N","NameAliasMer":"BRD-K56150975","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56153762","pert_iname":"BRD-K56153762","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CN(C3)C(=O)CC3CC3)n(C)c2c1","inchi_key":"VJUFLZFKXZVQNQ-MRXNPFEDSA-N","NameAliasMer":"BRD-K56153762","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56167818","pert_iname":"BRD-K56167818","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCN2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccccc5)cc34","inchi_key":"VIZOEWJOWGMLTK-WFHOOFKDSA-N","NameAliasMer":"BRD-K56167818","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56176052","pert_iname":"BRD-K56176052","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCOCC2)C[C@H]3[C@@H]1Oc4ccc(NS(=O)(=O)c5ccccc5)cc34","inchi_key":"CJNJMLGGDUQPOS-ZUAOHOGDSA-N","NameAliasMer":"BRD-K56176052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56189188","pert_iname":"BRD-K56189188","canonical_smiles":"CC(C)NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1","inchi_key":"JVYCUASVIANWPE-RCCFBDPRSA-N","NameAliasMer":"BRD-K56189188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56196992","pert_iname":"BRD-K56196992","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4c(NC(=O)c5ccc(cc5)c6nccs6)cccc4C1=O","inchi_key":"UIWHTZIAIXNFGN-USUMGCFOSA-N","is_touchstone":0,"pubchem_cid":"44507063","chembl_id":"CHEMBL2134949","molregno":1406900,"PubChem_ID":44507063,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K56196992","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56206243","pert_iname":"BRD-K56206243","canonical_smiles":"COC(=O)C[C@@H]1CC[C@@H]2NC[C@@H](O)COC[C@H]2O1","inchi_key":"FKMAUGDURCCEJG-VPOLOUISSA-N","NameAliasMer":"BRD-K56206243","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56208365","pert_iname":"BRD-K56208365","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"JEEWDARUSPNTGW-SQRAXXTESA-N","is_touchstone":0,"pubchem_cid":"44494129","NameAliasMer":"BRD-K56208365","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56211108","pert_iname":"BRD-K56211108","canonical_smiles":"CO[C@@H](CN(C)Cc1ccc2OCOc2c1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"DMFJOGMIMQDBLX-YTZAWJCFSA-N","NameAliasMer":"BRD-K56211108","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56215045","pert_iname":"BRD-K56215045","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"VGVIGMMHZQAXDN-IECBHUPTSA-N","NameAliasMer":"BRD-K56215045","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56215828","pert_iname":"BRD-K56215828","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)Nc1ccc(F)cc1","inchi_key":"XNACUZIZQDXWGE-DDEWRGPISA-N","NameAliasMer":"BRD-K56215828","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56219224","pert_iname":"BRD-K56219224","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H]1C)OC","inchi_key":"HGUJNTNFLCOWHI-HHJKRLRDSA-N","NameAliasMer":"BRD-K56219224","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56219428","pert_iname":"BRD-K56219428","canonical_smiles":"CN(C)CC(=O)NC[C@H]1N[C@@H](CO)[C@H]1c1ccc(cc1)-c1cccc(c1)C#N","inchi_key":"YEWKJKZKXIOWHS-URVUXULASA-N","is_touchstone":0,"pubchem_cid":"54651525","NameAliasMer":"BRD-K56219428","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56222361","pert_iname":"BRD-K56222361","canonical_smiles":"Cc1ccc(CN2C[C@H]3[C@@H]([C@@H](CO)N3C(=O)C2)c2ccc(cc2)-c2ccccc2F)cc1","inchi_key":"MTLIKKOEYLZGAR-WEWMWRJBSA-N","NameAliasMer":"BRD-K56222361","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56231599","pert_iname":"BRD-K56231599","canonical_smiles":"CN(C)CC(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(C=Cc2ccccc2)cc1","inchi_key":"JRBCRMRMHKTKPI-WNOXSNOUSA-N","NameAliasMer":"BRD-K56231599","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56240103","pert_iname":"BRD-K56240103","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4cccnc4)O[C@H]3CO)c2c1","inchi_key":"HQZJCXNXJWTAKA-LUFCQUEKSA-N","NameAliasMer":"BRD-K56240103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56240483","pert_iname":"BRD-K56240483","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@@H]([C@H]1C(=O)Nc1ccc(cc1)-c1ccccc1)N2Cc1ccncc1","inchi_key":"QNNNGHWPHFGBDZ-DOYJQPJHSA-N","NameAliasMer":"BRD-K56240483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56242781","pert_iname":"BRD-K56242781","canonical_smiles":"CC(C)OC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"IKLKAEKDATVYNM-SOLBZPMBSA-N","NameAliasMer":"BRD-K56242781","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K57207769","pert_iname":"BRD-K57207769","canonical_smiles":"C[C@H](NC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)NC4CCCCC4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"CGDALBMFLMENHX-UKPIWMLRSA-N","NameAliasMer":"BRD-K57207769","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57216724","pert_iname":"BRD-K57216724","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)N[C@@H](C)c2ccccc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"WVFRUYXRTWIHMU-AOHZZOSCSA-N","NameAliasMer":"BRD-K57216724","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57218099","pert_iname":"BRD-K57218099","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34)[C@@H](CO)O2","inchi_key":"CRNISVWSFUFTQR-QUPYCJFYSA-N","NameAliasMer":"BRD-K57218099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57218871","pert_iname":"BRD-K57218871","canonical_smiles":"C/C=C/c1cnc2O[C@@H](CN(C)C(=O)C3CCOCC3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"WESXQGCLCDUYEJ-WMGGKRPOSA-N","NameAliasMer":"BRD-K57218871","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57228329","pert_iname":"BRD-K57228329","canonical_smiles":"CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1CCC(F)(F)F","inchi_key":"LSVFVIWAXGKISN-XEYPJELSSA-N","NameAliasMer":"BRD-K57228329","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57230817","pert_iname":"BRD-K57230817","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"VEFOSOMUCSIFLK-DCXXXQMHSA-N","NameAliasMer":"BRD-K57230817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57238941","pert_iname":"BRD-K57238941","canonical_smiles":"COc1ccc(OC)c(c1)c2nnc3SCC(=Nn23)c4ccc(OC)c(OC5CCCC5)c4","inchi_key":"HHVDAPYADHRFBI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142090","chembl_id":"CHEMBL551783","molregno":565339,"PubChem_ID":44142090,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K57238941","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57250790","pert_iname":"BRD-K57250790","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)OCc4cnnn4CCCC1=O","inchi_key":"CUSMSBFNEHNGNQ-LXWOLXCRSA-N","NameAliasMer":"BRD-K57250790","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57272712","pert_iname":"BRD-K57272712","canonical_smiles":"C[C@@H](O)C#Cc1ccc2c(O[C@@H](CN(C)Cc3ccc(cc3)c4ccccc4)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"AXBJPSYRCLUHNL-NBTLCYJSSA-N","NameAliasMer":"BRD-K57272712","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57275439","pert_iname":"BRD-K57275439","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)N[C@H](C)c4ccccc4)O[C@H]3CO)c2c1","inchi_key":"ALLGXHRZPBERLG-PJJGQHEOSA-N","NameAliasMer":"BRD-K57275439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57277442","pert_iname":"BRD-K57277442","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2nccs2)CC[C@@H]1NC(=O)CCN1CCCCC1","inchi_key":"IZCYNDJXNVTGPG-HRCADAONSA-N","NameAliasMer":"BRD-K57277442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57280824","pert_iname":"BRD-K57280824","canonical_smiles":"CNC[C@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"IJNNGEYJEFGHTL-JKIFEVAISA-N","NameAliasMer":"BRD-K57280824","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57286317","pert_iname":"BRD-K57286317","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1ccccn1","inchi_key":"PXGCQOQEEDCUOW-AKFKNWHVSA-N","NameAliasMer":"BRD-K57286317","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57293132","pert_iname":"BRD-K57293132","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"ZZWVGKUDLRNMBI-DTTPJGKXSA-N","is_touchstone":0,"pubchem_cid":"44485655","NameAliasMer":"BRD-K57293132","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57308809","pert_iname":"BRD-K57308809","canonical_smiles":"COc1ccc(C[C@@H]2CCc3cnnn3COC[C@H](CC(C)C)NC2=O)cc1","inchi_key":"ICBLCJRQBGPVQK-ROUUACIJSA-N","NameAliasMer":"BRD-K57308809","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57309821","pert_iname":"BRD-K57309821","canonical_smiles":"COc1ccc2nc3n(CC(C)C)nc(NC(=O)CC(C)C)c3cc2c1","inchi_key":"GWBHDJPGXRBLQW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1398674","chembl_id":"CHEMBL1731237","molregno":1111968,"PubChem_ID":1398674,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K57309821","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57321627","pert_iname":"BRD-K57321627","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"BPHDJJLUUFUQJF-LGVUCKNBSA-N","NameAliasMer":"BRD-K57321627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57328348","pert_iname":"BRD-K57328348","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"NUFPJBMQCUUNGC-VTRVSUCGSA-N","is_touchstone":0,"pubchem_cid":"44617486","NameAliasMer":"BRD-K57328348","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57330428","pert_iname":"BRD-K57330428","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N2C)O1","inchi_key":"GYVRMNXHBKDJFJ-SCWLSEGGSA-N","NameAliasMer":"BRD-K57330428","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57337567","pert_iname":"BRD-K57337567","canonical_smiles":"CCC(=O)N(C)C[C@H]1[C@@H]([C@@H](CO)N1C(C)=O)c1ccc(cc1)-c1ccccc1F","inchi_key":"LFVZONGIIWXQAC-XJUOHMSHSA-N","NameAliasMer":"BRD-K57337567","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57339160","pert_iname":"BRD-K57339160","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Oc2cccc3ccccc23)OCc4cn(CCCC1=O)nn4","inchi_key":"SUQKGVARFDJMIR-RLSLOFABSA-N","NameAliasMer":"BRD-K57339160","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57341983","pert_iname":"BRD-K57341983","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@@H](C)CO)nn3","inchi_key":"RLIRIECCVMDDQV-SPEDKVCISA-N","NameAliasMer":"BRD-K57341983","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57345537","pert_iname":"BRD-K57345537","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@H]4[C@@H]1Oc5ccc(NS(=O)(=O)c6ccc(F)cc6)cc45","inchi_key":"BHEWHBNGLCOXBN-IFFLXBFKSA-N","NameAliasMer":"BRD-K57345537","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57346283","pert_iname":"BRD-K57346283","canonical_smiles":"CCCNC(=O)N1C[C@H]2[C@H]([C@H](CO)N2Cc2cccc(OC)c2)c2ccccc12","inchi_key":"DVBSRULSALQOGV-FDFHNCONSA-N","NameAliasMer":"BRD-K57346283","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57350811","pert_iname":"BRD-K57350811","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(CC3CC3)C2)N1Cc1ccc(F)cc1","inchi_key":"PCERMERGZHURDO-FGZHOGPDSA-N","NameAliasMer":"BRD-K57350811","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57351233","pert_iname":"BRD-K57351233","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)C[C@@H](CN(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N)c1ccccc1","inchi_key":"ZJDDJVCOZFKVQY-KEKSMWEKSA-N","NameAliasMer":"BRD-K57351233","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57353465","pert_iname":"BRD-K57353465","canonical_smiles":"C(Nc1nc(nc2ccccc12)N1CCc2ccccc12)c1ccccc1","inchi_key":"RYHBTLBXXBAGPS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46829332","NameAliasMer":"BRD-K57353465","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57364182","pert_iname":"BRD-K57364182","canonical_smiles":"CCC(=O)N1[C@H](CO)[C@@H]([C@H]1CN(C(C)C)S(C)(=O)=O)c1ccccc1","inchi_key":"XIPGPWYGMVQVNH-JFIYKMOQSA-N","NameAliasMer":"BRD-K57364182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57371454","pert_iname":"BRD-K57371454","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc3ncc(cc3C1=O)c4ccncc4","inchi_key":"OLGOXCLKPVLFFW-YTZAWJCFSA-N","NameAliasMer":"BRD-K57371454","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57375725","pert_iname":"BRD-K57375725","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@H](C)NC[C@H]1C","inchi_key":"OOHQDHOXZWVAAU-SAHWJRBASA-N","NameAliasMer":"BRD-K57375725","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57393707","pert_iname":"BRD-K57393707","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(=O)c(C=Cc4ccccc4)ccc3[C@@H]2N(Cc2ccc3OCOc3c2)[C@@H]1C(O)=O","inchi_key":"JUBZNFCZFZOAAP-KURLUARPSA-N","NameAliasMer":"BRD-K57393707","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57397611","pert_iname":"BRD-K57397611","canonical_smiles":"COCC(=O)NC[C@@H]1[C@H]([C@@H](CO)N1C(=O)C1CC1)c1ccc(cc1)C1=CCCC1","inchi_key":"QFILKHAMRPHMJJ-KCZVDYSFSA-N","NameAliasMer":"BRD-K57397611","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57406954","pert_iname":"BRD-K57406954","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(C)c2)Oc3ncc(C#CCN(C)C)cc3C1=O","inchi_key":"ULRIVBOCOZEEJW-VRUMLPLGSA-N","is_touchstone":0,"pubchem_cid":"44505703","NameAliasMer":"BRD-K57406954","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57408604","pert_iname":"BRD-K57408604","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1","inchi_key":"PIEMZAFCKVBYBS-JLHGSKIFSA-N","NameAliasMer":"BRD-K57408604","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57420195","pert_iname":"BRD-K57420195","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(Cc2ccccc2)C1)C(=O)c1cccnc1","inchi_key":"LGSDFNLODLFSRV-XMMPIXPASA-N","is_touchstone":0,"pubchem_cid":"60189768","NameAliasMer":"BRD-K57420195","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57441129","pert_iname":"BRD-K57441129","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@@H](OC)[C@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"KKWAEGUSNQIREC-ADZZIANESA-N","NameAliasMer":"BRD-K57441129","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57443339","pert_iname":"BRD-K57443339","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O","inchi_key":"YRAOJEGTHQJVGH-APSVEGKFSA-N","is_touchstone":0,"pubchem_cid":"44491509","NameAliasMer":"BRD-K57443339","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57457519","pert_iname":"BRD-K57457519","canonical_smiles":"Cc1cccc(CNc2ncnc3ccc(cc23)c4ccoc4)c1","inchi_key":"DBTWZLIQIQEKBB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3234345","chembl_id":"CHEMBL1370296","molregno":794180,"PubChem_ID":3234345,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K57457519","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57461880","pert_iname":"BRD-K57461880","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2F)Oc3ncc(cc3C1=O)C4=CCCC4","inchi_key":"UPQGSBDKNNCSHF-CEYNDMKZSA-N","is_touchstone":0,"pubchem_cid":"54618235","NameAliasMer":"BRD-K57461880","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57476317","pert_iname":"BRD-K57476317","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)Cc5ccncc5)cc34","inchi_key":"FBZDSUDTYUQYGJ-JWVZEJEHSA-N","NameAliasMer":"BRD-K57476317","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57476701","pert_iname":"BRD-K57476701","canonical_smiles":"CC(=O)N1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]12)C(=O)Nc1ccccc1","inchi_key":"CIRAGUKJUQGHED-RLBLXZPPSA-N","NameAliasMer":"BRD-K57476701","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57480017","pert_iname":"BRD-K57480017","canonical_smiles":"OC(=O)c1ccc(cc1)c2noc(n2)c3ccc(F)cc3","inchi_key":"WCGDWZAYLWCDAO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24747214","chembl_id":"CHEMBL1726164","molregno":1106895,"PubChem_ID":24747214,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K57480017","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57487331","pert_iname":"BRD-K57487331","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)C(=O)NC3CCCCC3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"STZYNHZFNFWBAK-RPQPUBLWSA-N","NameAliasMer":"BRD-K57487331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57490099","pert_iname":"BRD-K57490099","canonical_smiles":"OC[C@H]1[C@@H]2[C@@H](CN(C(=O)c3ccccc3)c3ccccc23)N1C(=O)Nc1ccccc1Cl","inchi_key":"SIBKUGQEZAGQEJ-VJBWXMMDSA-N","NameAliasMer":"BRD-K57490099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57490754","pert_iname":"BRD-K57490754","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1","inchi_key":"FYUSSFRUYFLLAK-YDHSSHFGSA-N","NameAliasMer":"BRD-K57490754","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57497528","pert_iname":"BRD-K57497528","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@@H]1CO","inchi_key":"LUVVHBIYDBULDN-HHXXYDBFSA-N","NameAliasMer":"BRD-K57497528","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57502578","pert_iname":"BRD-K57502578","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1","inchi_key":"AEYAMMVRWLJFNH-MHTWAQMVSA-N","NameAliasMer":"BRD-K57502578","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57512343","pert_iname":"BRD-K57512343","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC1)C(=O)c1ccc2OCOc2c1)C(C)=O","inchi_key":"CNXBXNFKSPAOAI-NRFANRHFSA-N","NameAliasMer":"BRD-K57512343","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57519495","pert_iname":"BRD-K57519495","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)NC[C@@H]1C","inchi_key":"KJNJKXAQFIYZGQ-AYSMAOOMSA-N","NameAliasMer":"BRD-K57519495","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57537921","pert_iname":"BRD-K57537921","canonical_smiles":"COc1ccccc1C#Cc2cnc3O[C@@H](CN(C)C(=O)c4ccc5OCOc5c4)[C@H](C)CN([C@H](C)CO)C(=O)c3c2","inchi_key":"MIOBFWIJYZOKSQ-RLCGNTSFSA-N","NameAliasMer":"BRD-K57537921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57552429","pert_iname":"BRD-K57552429","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@@H]2COc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2C1=O","inchi_key":"UWMJOJNRDSZDAZ-KRDKWYSMSA-N","NameAliasMer":"BRD-K57552429","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K58745468","pert_iname":"BRD-K58745468","canonical_smiles":"CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2S(=O)(=O)c1cn(C)cn1","inchi_key":"WKQWAKOEERQJQB-LMQGHGSNSA-N","NameAliasMer":"BRD-K58745468","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K58761147","pert_iname":"BRD-K58761147","canonical_smiles":"OC[C@H]1[C@@H]([C@H](C#N)N1C(=O)c1ccccn1)c1ccc(cc1)C1=CCCC1","inchi_key":"MYJKJHLNWUIKMG-PCCBWWKXSA-N","NameAliasMer":"BRD-K58761147","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K58784778","pert_iname":"BRD-K58784778","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)C)cc3C1=O","inchi_key":"MOSVBDAIGOGSPE-XTGAJNFRSA-N","is_touchstone":0,"pubchem_cid":"44498255","NameAliasMer":"BRD-K58784778","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K58790952","pert_iname":"BRD-K58790952","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCc2cn(CCCC1=O)nn2","inchi_key":"WAHUPRWPWKVPJH-LZWOXQAQSA-N","NameAliasMer":"BRD-K58790952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58791909","pert_iname":"BRD-K58791909","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CC3CCOCC3)CCCCN12)c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"CUZIWLSYIOFIPC-YTCPBCGMSA-N","NameAliasMer":"BRD-K58791909","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58808184","pert_iname":"BRD-K58808184","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NS(=O)(=O)C)cc3CC1=O","inchi_key":"VHEBRLFBVVIGEB-OJLQRUNKSA-N","is_touchstone":0,"pubchem_cid":"44503987","NameAliasMer":"BRD-K58808184","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58826089","pert_iname":"BRD-K58826089","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@H]1[C@H](CO)N([C@@H]1C#N)C(=O)CN(C)C","inchi_key":"IQHJIJSRQPJLPZ-XQBPLPMBSA-N","NameAliasMer":"BRD-K58826089","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K58835910","pert_iname":"BRD-K58835910","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"NDGBDPWBOPYDPZ-YYDVJCTNSA-N","NameAliasMer":"BRD-K58835910","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K58869323","pert_iname":"BRD-K58869323","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)c3ccccn3)c3ccccc23)N1C(=O)Nc1ccccc1F","inchi_key":"ZPDCCBMYJGFFFY-BHDDXSALSA-N","NameAliasMer":"BRD-K58869323","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58869442","pert_iname":"BRD-K58869442","canonical_smiles":"COc1ccc(CN2[C@@H](CO)[C@@H]3[C@H]2CN(C(=O)Nc2ccc(F)cc2)c2ccccc32)cc1","inchi_key":"FQKXBUVFPMCKHZ-DSITVLBTSA-N","NameAliasMer":"BRD-K58869442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58873027","pert_iname":"BRD-K58873027","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(CCC(F)(F)F)C[C@@H]12","inchi_key":"UEHQGHXOOPUZGH-HZKYRPRBSA-N","NameAliasMer":"BRD-K58873027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58879212","pert_iname":"BRD-K58879212","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3cc(F)ccc3F)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"ZVOSTPFCAQQCID-QJMRKGMQSA-N","NameAliasMer":"BRD-K58879212","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58893765","pert_iname":"BRD-K58893765","canonical_smiles":"CN1[C@@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)C#Cc1cccnc1)S(=O)(=O)c1ccccc1F","inchi_key":"MGGTXCHPOZATJI-UGIARPQZSA-N","NameAliasMer":"BRD-K58893765","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58898119","pert_iname":"BRD-K58898119","canonical_smiles":"CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)C2CCCC2)c2ccccc12","inchi_key":"JXCIZYZKUTYCFB-QYZOEREBSA-N","NameAliasMer":"BRD-K58898119","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58900438","pert_iname":"BRD-K58900438","canonical_smiles":"CCOC(=O)c1c(N)n(C2CCCCC2)c3nc4ccccc4nc13","inchi_key":"PSQUYVWVHWNPIG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"699552","NameAliasMer":"BRD-K58900438","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58912123","pert_iname":"BRD-K58912123","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"GIJXROWDOWXZEB-IUVSGJEMSA-N","is_touchstone":0,"pubchem_cid":"44616771","NameAliasMer":"BRD-K58912123","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K58935841","pert_iname":"BRD-K58935841","canonical_smiles":"CN(C)c1cccc(c1)-c1cnc(nc1)N1CCC(CC1)C(N)=O","inchi_key":"VDUAJERSEOWBGP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338832","NameAliasMer":"BRD-K58935841","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58941403","pert_iname":"BRD-K58941403","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)C[C@@H](CN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N)c1ccccc1","inchi_key":"ZJDDJVCOZFKVQY-VBWPBTNGSA-N","NameAliasMer":"BRD-K58941403","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58945843","pert_iname":"BRD-K58945843","canonical_smiles":"Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@H]12","inchi_key":"JLFHHDVKVXKGLO-YXPKMTABSA-N","NameAliasMer":"BRD-K58945843","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58946638","pert_iname":"BRD-K58946638","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)CCN4CCOCC4)cc3C1=O","inchi_key":"VXKDMLCNRLNBMM-XXAUWVGASA-N","NameAliasMer":"BRD-K58946638","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58952483","pert_iname":"BRD-K58952483","canonical_smiles":"COc1ccc(cc1)C(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)NC(C)C)c2ccccc12","inchi_key":"ZFSASZLDLYDYGX-PCCBWWKXSA-N","NameAliasMer":"BRD-K58952483","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K58962381","pert_iname":"BRD-K58962381","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)Nc2ccc(cc2)C(F)(F)F)CC[C@H]1NC(=O)c1cccnc1","inchi_key":"JHFKDWZHMFMOKL-IPMKNSEASA-N","NameAliasMer":"BRD-K58962381","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58969952","pert_iname":"BRD-K58969952","canonical_smiles":"CCCN1CC[C@@]2(CC1)CN(Cc1ccccc1OC)[C@H](CO)c1c2c2ccc(OC)cc2n1C","inchi_key":"YIJJGZNGYKDFDN-RUZDIDTESA-N","is_touchstone":0,"pubchem_cid":"60190540","chembl_id":"CHEMBL3560189","molregno":1941940,"PubChem_ID":60190540,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K58969952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58972465","pert_iname":"BRD-K58972465","canonical_smiles":"COc1ccc(/C=N/NC(=O)c2ccccn2)c(O)c1","inchi_key":"LLIBVDGMNXBWJX-CXUHLZMHSA-N","is_touchstone":0,"pubchem_cid":"44634726","NameAliasMer":"BRD-K58972465","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K58982513","pert_iname":"BRD-K58982513","canonical_smiles":"Cc1nc(N2CCN(CC2)C(=O)C2CCCCC2)c2c3CCCCc3sc2n1","inchi_key":"HHGHBIFKWRNLAE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1434957","chembl_id":"CHEMBL1718537","molregno":1099268,"PubChem_ID":1434957,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K58982513","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58985339","pert_iname":"BRD-K58985339","canonical_smiles":"COCC(=O)NC[C@H]1[C@@H]([C@@H](CO)N1C(=O)c1ccccc1)c1ccccc1","inchi_key":"HYTBDRSJFLLOBU-NSHGMRRFSA-N","NameAliasMer":"BRD-K58985339","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58985955","pert_iname":"BRD-K58985955","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(C2)C(=O)C2CCOCC2)N1CCC(F)(F)F","inchi_key":"ISOIFFQRPJWVTA-MSOLQXFVSA-N","NameAliasMer":"BRD-K58985955","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58991610","pert_iname":"BRD-K58991610","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2COc2ccc(NS(=O)(=O)c3ccccc3F)cc2C1=O","inchi_key":"WCNQFBRPFNRKRV-RJRADHEHSA-N","NameAliasMer":"BRD-K58991610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58999044","pert_iname":"BRD-K58999044","canonical_smiles":"COc1cccc(c1)c2cccc(c2)c3nc(cc4CN([C@H](CCO)c43)S(=O)C(C)(C)C)C(=O)N5CCN(C)CC5","inchi_key":"COBDXBQOFDTBIX-MEUHZGSUSA-N","NameAliasMer":"BRD-K58999044","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58999277","pert_iname":"BRD-K58999277","canonical_smiles":"C(Cc1ccco1)Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1","inchi_key":"MQSQPFAQNYDQLL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138077","NameAliasMer":"BRD-K58999277","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59000636","pert_iname":"BRD-K59000636","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4OCOc4c3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C","inchi_key":"KBKSWHGSXCIXAL-BATDWUPUSA-N","NameAliasMer":"BRD-K59000636","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59000771","pert_iname":"BRD-K59000771","canonical_smiles":"COc1cccc(NC(=O)N2[C@H]3CNC[C@@H]2[C@H]3c2ccc(C=CC)cc2)c1","inchi_key":"MTMZDUHOOXWDOG-JCJGNVMHSA-N","NameAliasMer":"BRD-K59000771","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59015387","pert_iname":"BRD-K59015387","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)[C@@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-PZMMLYQQSA-N","NameAliasMer":"BRD-K59015387","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59019422","pert_iname":"BRD-K59019422","canonical_smiles":"Cc1csc(NC(=O)c2ccc(COc3cccc(Cl)c3)o2)n1","inchi_key":"KFOOHRHDHDMWHL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"50904134","NameAliasMer":"BRD-K59019422","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59022317","pert_iname":"BRD-K59022317","canonical_smiles":"CN(C)C(=O)C[C@@H]1O[C@H](CO)[C@@H](NC(=O)c2ccc(F)cc2)C=C1","inchi_key":"AKLLRXAVVXEIMF-QLFBSQMISA-N","NameAliasMer":"BRD-K59022317","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59024058","pert_iname":"BRD-K59024058","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VEXUQYCDGUTBQK-SGQNLQFHSA-N","NameAliasMer":"BRD-K59024058","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59024967","pert_iname":"BRD-K59024967","canonical_smiles":"Fc1cccc(F)c1S(=O)(=O)N2CCCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3","inchi_key":"JPOSZEKFNLCUKY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25243775","chembl_id":"CHEMBL1091457","molregno":620068,"PubChem_ID":25243775,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K59024967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59039774","pert_iname":"BRD-K59039774","canonical_smiles":"CO[C@@H](C(=O)N(C)C[C@@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@H]1C)[C@@H](C)CO)c4ccccc4","inchi_key":"DVGPQCDULGSEFB-UEABVZRBSA-N","NameAliasMer":"BRD-K59039774","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59076458","pert_iname":"BRD-K59076458","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc4c(NS(=O)(=O)C)cccc4C1=O","inchi_key":"ZCTHAUMPHRHCFX-XHNVNVPESA-N","NameAliasMer":"BRD-K59076458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59078549","pert_iname":"BRD-K59078549","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)c1cnccn1)c1ccc(cc1)C#CC1CC1","inchi_key":"VCUIMTGMOAETOU-TUNNFDKTSA-N","NameAliasMer":"BRD-K59078549","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59085546","pert_iname":"BRD-K59085546","canonical_smiles":"CN1C[C@@H]2[C@@H]([C@H](CO)N2Cc2ccccc2Cl)c2ccccc12","inchi_key":"RURCVUPVTVMLLB-QYZOEREBSA-N","NameAliasMer":"BRD-K59085546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59099734","pert_iname":"BRD-K59099734","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)C5CCC5)cc34)[C@H](CO)O2","inchi_key":"SOARVSRWKWCBLL-QXPQREGVSA-N","NameAliasMer":"BRD-K59099734","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59099936","pert_iname":"BRD-K59099936","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3cc(C#CCC(C)C)ccc3S(=O)(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"JVNQANUBSNFBGV-BCQCSXDESA-N","NameAliasMer":"BRD-K59099936","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59108735","pert_iname":"BRD-K59108735","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1","inchi_key":"CDAYNQARGBNMSE-KPFFTGBYSA-N","NameAliasMer":"BRD-K59108735","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59130924","pert_iname":"BRD-K59130924","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCCCN3CCOCC3)O[C@@H]2COc2ccc(NC(=O)Nc3ccccc3Cl)cc2C1=O","inchi_key":"MRBZRZGKCPBOJB-NKPLSRDGSA-N","NameAliasMer":"BRD-K59130924","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59134391","pert_iname":"BRD-K59134391","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CN(C1)S(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(F)cc1","inchi_key":"ONXWMFUGDMTSFO-VWLOTQADSA-N","NameAliasMer":"BRD-K59134391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59139557","pert_iname":"BRD-K59139557","canonical_smiles":"CS(=O)(=O)c1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12","inchi_key":"GWQLSJMFDAAWOW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44460117","chembl_id":"CHEMBL1270003","molregno":709241,"PubChem_ID":44460117,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K59139557","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59155687","pert_iname":"BRD-K59155687","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc3cc(C#CC4CC4)ccc3S1(=O)=O","inchi_key":"VIOYSSVCFLGZJY-MPCDZSKCSA-N","NameAliasMer":"BRD-K59155687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59159285","pert_iname":"BRD-K59159285","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2F)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"PXFBSPNBWQCPHK-LGVUCKNBSA-N","is_touchstone":0,"pubchem_cid":"54620221","NameAliasMer":"BRD-K59159285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59164282","pert_iname":"BRD-K59164282","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)c1ccc2OCOc2c1)-c1ccc(cc1)C#N","inchi_key":"KDZDGXJIHOWGHH-ROSOWXQZSA-N","NameAliasMer":"BRD-K59164282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59174091","pert_iname":"BRD-K59174091","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc3cc(ccc3S1(=O)=O)c4ccc(C)cc4","inchi_key":"GCPZFZZKEDFKSA-RLSLOFABSA-N","NameAliasMer":"BRD-K59174091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59174142","pert_iname":"BRD-K59174142","canonical_smiles":"COCC(=O)N1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]12)C(=O)Nc1ccccc1","inchi_key":"ZBGRYIWHFJMRFQ-JVODISISSA-N","NameAliasMer":"BRD-K59174142","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59176197","pert_iname":"BRD-K59176197","canonical_smiles":"C[C@H](NC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)[C@@H](CO)O1)c5ccccc5","inchi_key":"SUQCIPRCFCPKOO-LYQXATBPSA-N","NameAliasMer":"BRD-K59176197","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59183712","pert_iname":"BRD-K59183712","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)c1ccccc1","inchi_key":"YSDDRAAKFDNITG-GEALJGNFSA-N","NameAliasMer":"BRD-K59183712","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59191656","pert_iname":"BRD-K59191656","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccccc5)cc34","inchi_key":"HYQMBLXITOJPAN-WFHOOFKDSA-N","NameAliasMer":"BRD-K59191656","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59194364","pert_iname":"BRD-K59194364","canonical_smiles":"C[C@@H](O)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)Nc1ccccc1","inchi_key":"ONYAVZAYLWWDRV-SXPGVMETSA-N","NameAliasMer":"BRD-K59194364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59196623","pert_iname":"BRD-K59196623","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4ccccc4F)O[C@@H]3CO)c2c1","inchi_key":"QLCUJBUUXYDXPU-GDAJUDPFSA-N","NameAliasMer":"BRD-K59196623","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59201357","pert_iname":"BRD-K59201357","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"NUFPJBMQCUUNGC-CBZWUMFZSA-N","is_touchstone":0,"pubchem_cid":"49843270","NameAliasMer":"BRD-K59201357","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59204160","pert_iname":"BRD-K59204160","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)c3ccccc3)c3ccccc23)N1C(=O)Nc1ccccc1Cl","inchi_key":"SIBKUGQEZAGQEJ-YTFSRNRJSA-N","NameAliasMer":"BRD-K59204160","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59207957","pert_iname":"BRD-K59207957","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N","inchi_key":"QGQQBUILFZGYME-QTLCSOKXSA-N","NameAliasMer":"BRD-K59207957","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59230034","pert_iname":"BRD-K59230034","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)C[C@]31CN(C1)S(C)(=O)=O","inchi_key":"HEXPLJNODHPXAU-CQSZACIVSA-N","NameAliasMer":"BRD-K59230034","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59247792","pert_iname":"BRD-K59247792","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)Nc2ccccc2F)C=C1","inchi_key":"ZHYLMLAAZLDJNG-ZTFGCOKTSA-N","NameAliasMer":"BRD-K59247792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59248078","pert_iname":"BRD-K59248078","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)Nc3ccccc3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"GBDHSNMZLIRBLK-DNHJLFCISA-N","NameAliasMer":"BRD-K59248078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59248941","pert_iname":"BRD-K59248941","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)NCc5ccccc5F)O[C@H]4CO)c3c2","inchi_key":"UQAGOAYYXRCKNS-MSUVVHHUSA-N","NameAliasMer":"BRD-K59248941","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59253994","pert_iname":"BRD-K59253994","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(Cc4ccncc4)C[C@]33CCN(CC3)C(=O)Cc3ccncc3)n(C)c2c1","inchi_key":"BTLNYNFZCBPODF-HHHXNRCGSA-N","is_touchstone":0,"pubchem_cid":"60189779","NameAliasMer":"BRD-K59253994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59255802","pert_iname":"BRD-K59255802","canonical_smiles":"CCCNC(=O)N1CC[C@@]2(CC1)CN(Cc1ccccn1)[C@H](CO)c1c2c2ccc(OC)cc2n1C","inchi_key":"GCFGKWSXVSFDQR-XMMPIXPASA-N","NameAliasMer":"BRD-K59255802","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59261651","pert_iname":"BRD-K59261651","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCOCC2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"WLSSZJWPMNLWIC-ZYLNGJIFSA-N","is_touchstone":0,"pubchem_cid":"54620067","NameAliasMer":"BRD-K59261651","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59261663","pert_iname":"BRD-K59261663","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N[C@H]1CN(C(C)C)C(=O)c1ccccc1F","inchi_key":"RQDKADBGHPDYAV-OKLUWZQDSA-N","NameAliasMer":"BRD-K59261663","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59283736","pert_iname":"BRD-K59283736","canonical_smiles":"COc1ccc(cc1)-c1ccc2[C@H]3[C@@H](Cn2c1=O)[C@H](CO)[C@H](N3C(=O)NC(C)C)C(=O)NCC1CC1","inchi_key":"KGEBAFQSPNEEIE-ZQRMPTRQSA-N","NameAliasMer":"BRD-K59283736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59291587","pert_iname":"BRD-K59291587","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"JSRBXIHVEPNVJQ-MNVSYLFESA-N","NameAliasMer":"BRD-K59291587","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59294904","pert_iname":"BRD-K59294904","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1cccnc1","inchi_key":"GFTMAWDXPFZQQI-FUPPJEDESA-N","NameAliasMer":"BRD-K59294904","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59308946","pert_iname":"BRD-K59308946","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)c1ccccc1F)c1ccc(cc1)C#Cc1ccccc1","inchi_key":"JVSILEAOSOYGNI-SLQPCKNISA-N","NameAliasMer":"BRD-K59308946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59314947","pert_iname":"BRD-K59314947","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"ULFQVHHILZHREN-WJONJSRFSA-N","NameAliasMer":"BRD-K59314947","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59323544","pert_iname":"BRD-K59323544","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccc1F","inchi_key":"IESMZGXEKVWDTA-WYEJZRMESA-N","NameAliasMer":"BRD-K59323544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59324394","pert_iname":"BRD-K59324394","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCN(C)C)OCc2ccccc2-c3c(C1=O)n(C)c4ccccc34","inchi_key":"UPHSEAQPRHOHRJ-LOYIFYEOSA-N","NameAliasMer":"BRD-K59324394","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59330510","pert_iname":"BRD-K59330510","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","inchi_key":"JNXYUDJSGYXBCY-BHIYHBOVSA-N","NameAliasMer":"BRD-K59330510","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59336577","pert_iname":"BRD-K59336577","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)Cc1ccccn1","inchi_key":"CZFNYPFIGBHAGJ-QZTZHPFYSA-N","NameAliasMer":"BRD-K59336577","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59340545","pert_iname":"BRD-K59340545","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]12","inchi_key":"PLPDORRRKBPITR-VSUKXTEZSA-N","NameAliasMer":"BRD-K59340545","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59341874","pert_iname":"BRD-K59341874","canonical_smiles":"COCC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#CC1CC1","inchi_key":"KVDPTJOHHVUPNF-WAOWUJCRSA-N","is_touchstone":0,"pubchem_cid":"60191349","NameAliasMer":"BRD-K59341874","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59352217","pert_iname":"BRD-K59352217","canonical_smiles":"CN(C)CC(=O)N1[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)N1CCN(C)CC1","inchi_key":"HDUKPTJRZGCVRV-MMTHZHQFSA-N","NameAliasMer":"BRD-K59352217","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59371957","pert_iname":"BRD-K59371957","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc2N[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)c1ccccn1","inchi_key":"ITXAMLPOSGDLKI-BYXVTNLJSA-N","NameAliasMer":"BRD-K59371957","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59377703","pert_iname":"BRD-K59377703","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C","inchi_key":"WKDBULKSLWTRKP-ISCCLHIJSA-N","NameAliasMer":"BRD-K59377703","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59389251","pert_iname":"BRD-K59389251","canonical_smiles":"CCC(=O)N1CC2(C1)[C@@H]([C@H](CO)N2CC1CC1)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"MMVJOWJTRVCHLX-LADGPHEKSA-N","NameAliasMer":"BRD-K59389251","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59392211","pert_iname":"BRD-K59392211","canonical_smiles":"CO[C@H](CN(C)C(=O)c1ccc2OCOc2c1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"ADONDIFMYIEKMI-PMAPCBKXSA-N","NameAliasMer":"BRD-K59392211","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59397033","pert_iname":"BRD-K59397033","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2Cc2ccc3OCOc3c2)c2ccccc12","inchi_key":"XSWGVYBCLSKRHG-UFPGJGBJSA-N","NameAliasMer":"BRD-K59397033","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59404663","pert_iname":"BRD-K59404663","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)C=C[C@@H]1NS(=O)(=O)c1ccccc1","inchi_key":"LRDWIZFOJOHHOT-YSSFQJQWSA-N","NameAliasMer":"BRD-K59404663","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59423635","pert_iname":"BRD-K59423635","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","inchi_key":"PSOBHRQFTWDSLH-LZJOCLMNSA-N","NameAliasMer":"BRD-K59423635","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59446585","pert_iname":"BRD-K59446585","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2C1=O","inchi_key":"GMYAYTAKTSTYEI-BUUPBASBSA-N","NameAliasMer":"BRD-K59446585","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59453031","pert_iname":"BRD-K59453031","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)OCc3cn(CCCC1=O)nn3","inchi_key":"VTXUSJLMEZRIOV-CSODHUTKSA-N","NameAliasMer":"BRD-K59453031","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K59777289","pert_iname":"BRD-K59777289","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)C1CCOCC1)c1ccc(cc1)C#CCc1ccccc1","inchi_key":"OTPKLDQQMJMGEP-CMTIAEDTSA-N","NameAliasMer":"BRD-K59777289","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59788643","pert_iname":"BRD-K59788643","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C1=O","inchi_key":"CRQBJZYLFKMVFS-BOSRLCDASA-N","NameAliasMer":"BRD-K59788643","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59793998","pert_iname":"BRD-K59793998","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(=O)c(ccc3[C@H]2N1C(=O)C1CCC1)-c1ccc(F)cc1","inchi_key":"YQHVQTZYSLOMSV-RMVXJAJNSA-N","NameAliasMer":"BRD-K59793998","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59794046","pert_iname":"BRD-K59794046","canonical_smiles":"Cc1nc2ccccc2n1CC(=O)c3ccc(O)c(O)c3","inchi_key":"BSXRJIBWLOPQGM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25067495","chembl_id":"CHEMBL1412999","molregno":836883,"PubChem_ID":25067495,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K59794046","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59805090","pert_iname":"BRD-K59805090","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)N(C)C)cc1","inchi_key":"WPUIFJYVSOAUNQ-LLJLJFOGSA-N","is_touchstone":0,"pubchem_cid":"44487761","NameAliasMer":"BRD-K59805090","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59830209","pert_iname":"BRD-K59830209","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCc3ccccc3C2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)c6ccc7OCOc7c6)cc45","inchi_key":"DMKXNQOLMYQXCN-HHGBJQJNSA-N","NameAliasMer":"BRD-K59830209","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59831227","pert_iname":"BRD-K59831227","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)C[C@@H](CN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N)c1ccccc1","inchi_key":"ZJDDJVCOZFKVQY-HSWFVFMJSA-N","NameAliasMer":"BRD-K59831227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59840856","pert_iname":"BRD-K59840856","canonical_smiles":"Nc1nc2ccccc2n1S(=O)(=O)c1ccccc1","inchi_key":"KNZWBHGWTXXRTB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3025920","chembl_id":"CHEMBL1321508","molregno":745392,"PubChem_ID":3025920,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K59840856","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59848706","pert_iname":"BRD-K59848706","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(cc2)C(F)(F)F)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VUGFGKFGZUURHO-CZBREUMFSA-N","NameAliasMer":"BRD-K59848706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59854189","pert_iname":"BRD-K59854189","canonical_smiles":"COCC(=O)N1C[C@]2(CN(C2)S(C)(=O)=O)c2c([C@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"UVZLBCWSISXCLY-MRXNPFEDSA-N","NameAliasMer":"BRD-K59854189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59862677","pert_iname":"BRD-K59862677","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","inchi_key":"PSOBHRQFTWDSLH-FVJLSDCUSA-N","NameAliasMer":"BRD-K59862677","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59867372","pert_iname":"BRD-K59867372","canonical_smiles":"O[C@@H]1CN[C@@H]2CC[C@H](CC(=O)Nc3nccs3)O[C@H]2COC1","inchi_key":"LPUMVFGYOYFXDR-KKOKHZNYSA-N","NameAliasMer":"BRD-K59867372","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59870400","pert_iname":"BRD-K59870400","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(on2)c3ccccc3)OCc4cn(CCCC1=O)nn4","inchi_key":"XYWPMUCHOREPKK-IECBHUPTSA-N","NameAliasMer":"BRD-K59870400","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59887251","pert_iname":"BRD-K59887251","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3CC1=O","inchi_key":"HGHHOHQGISPNNA-DSNGTPCMSA-N","is_touchstone":0,"pubchem_cid":"54614223","chembl_id":"CHEMBL2134091","molregno":1406042,"PubChem_ID":54614223,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K59887251","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59893315","pert_iname":"BRD-K59893315","canonical_smiles":"CCC(=O)N1[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)OC","inchi_key":"HISNYEFWMKAJQA-SMMRIJLZSA-N","NameAliasMer":"BRD-K59893315","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59893964","pert_iname":"BRD-K59893964","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@H]2C)[C@@H](C)CO","inchi_key":"GTRXSASKUSVSHJ-BXOOBUKZSA-N","NameAliasMer":"BRD-K59893964","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59899596","pert_iname":"BRD-K59899596","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)S(=O)(=O)c1ccc(C)cc1","inchi_key":"FKWMNBPNRPMFHZ-FVRPBGSPSA-N","NameAliasMer":"BRD-K59899596","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59904884","pert_iname":"BRD-K59904884","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)NC[C@@H]1C","inchi_key":"ULFQVHHILZHREN-PONJGIIJSA-N","NameAliasMer":"BRD-K59904884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59909245","pert_iname":"BRD-K59909245","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C","inchi_key":"AMMFZKQUXZGGMQ-CUVVAGTFSA-N","NameAliasMer":"BRD-K59909245","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59913769","pert_iname":"BRD-K59913769","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)NC4CCCCC4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"CGDALBMFLMENHX-VUBFOCLHSA-N","NameAliasMer":"BRD-K59913769","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59915259","pert_iname":"BRD-K59915259","canonical_smiles":"CN(C)CCCN(c1ccccc1)c1cccc(Cl)c1","inchi_key":"CZQBSJINVGDIAD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707596","NameAliasMer":"BRD-K59915259","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59937136","pert_iname":"BRD-K59937136","canonical_smiles":"CCCC(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)Nc2ccc(F)cc2)c2ccccc12","inchi_key":"CSSMSPNQBLKMRG-DYXWJJEUSA-N","NameAliasMer":"BRD-K59937136","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59939374","pert_iname":"BRD-K59939374","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O","inchi_key":"PEUKOTPXCYQHOA-GLBCCIBASA-N","is_touchstone":0,"pubchem_cid":"44503125","NameAliasMer":"BRD-K59939374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59941784","pert_iname":"BRD-K59941784","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)CC5CC5)cc34","inchi_key":"LDGCPXKMKGRZSF-OXPRRSNCSA-N","NameAliasMer":"BRD-K59941784","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59946561","pert_iname":"BRD-K59946561","canonical_smiles":"N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O","inchi_key":"NYPYHUZRZVSYKL-ZETCQYMHSA-N","is_touchstone":0,"pubchem_cid":"9305","NameAliasMer":"BRD-K59946561","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59958061","pert_iname":"BRD-K59958061","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCCN2CCCCC2)O[C@@H]1CO","inchi_key":"VUOOERVJSWLFKU-CEWLAPEOSA-N","NameAliasMer":"BRD-K59958061","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59974052","pert_iname":"BRD-K59974052","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(cc2OC[C@H](C)NC[C@H]1C)NS(=O)(=O)c1cccc(Cl)c1","inchi_key":"PSXVKIUCJIMJLV-VVBPWWLESA-N","NameAliasMer":"BRD-K59974052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59977049","pert_iname":"BRD-K59977049","canonical_smiles":"CC(=O)N1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]12)C(=O)NCc1ccccc1Cl","inchi_key":"NRDXZHALSORZQF-LBVMUVSTSA-N","NameAliasMer":"BRD-K59977049","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59980915","pert_iname":"BRD-K59980915","canonical_smiles":"Oc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1c3nc4ccccc4o3","inchi_key":"GIZKTBBCWJYNOL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5346359","NameAliasMer":"BRD-K59980915","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59983542","pert_iname":"BRD-K59983542","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)N3CCOCC3)O[C@@H]2COc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2C1=O","inchi_key":"RISZPRWRWDPXQV-RVSNTGDXSA-N","NameAliasMer":"BRD-K59983542","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59995645","pert_iname":"BRD-K59995645","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)c3ccccc3)OCc4cn(CCCC1=O)nn4","inchi_key":"PZMMCWSZGDQDET-UXWDXCIHSA-N","NameAliasMer":"BRD-K59995645","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60002680","pert_iname":"BRD-K60002680","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)OCc2ccccc2)OCc3cnnn3CCCC1=O","inchi_key":"DLYGSNKXPRYVCA-DXIQSLLYSA-N","NameAliasMer":"BRD-K60002680","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60002786","pert_iname":"BRD-K60002786","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@@H](C)CO)nn3)c(OC)c1","inchi_key":"DZDKJIRUSJXCKT-BSRJHKFKSA-N","NameAliasMer":"BRD-K60002786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60004464","pert_iname":"BRD-K60004464","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(Cc2cccnc2)CC1)C(=O)c1ccc(F)cc1","inchi_key":"NJZHGYVFXNFUAH-SANMLTNESA-N","NameAliasMer":"BRD-K60004464","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60011163","pert_iname":"BRD-K60011163","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"WXIRIDSMDJYJEU-HYRFHYEVSA-N","NameAliasMer":"BRD-K60011163","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60019754","pert_iname":"BRD-K60019754","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(F)cc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"KXTDYBDROYGOSG-KERYWQKISA-N","NameAliasMer":"BRD-K60019754","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60024977","pert_iname":"BRD-K60024977","canonical_smiles":"CC(C)[C@@H]1COCc2cn(CC[C@@H](Cc3ccccc3)C(=O)N1)nn2","inchi_key":"QOGRSGMMWNTNNL-WMZOPIPTSA-N","NameAliasMer":"BRD-K60024977","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60027289","pert_iname":"BRD-K60027289","canonical_smiles":"CN(C)CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1N2C(=O)CC1CC1","inchi_key":"ZADPRABAISSLKD-AAOIWRJWSA-N","NameAliasMer":"BRD-K60027289","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60047946","pert_iname":"BRD-K60047946","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)OCc4cn(CCCC1=O)nn4","inchi_key":"WVGLRASGSLBUCZ-MVOZIGHISA-N","NameAliasMer":"BRD-K60047946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60050469","pert_iname":"BRD-K60050469","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3OC)ccc2OC[C@H](C)N(C)C[C@H]1C","inchi_key":"MQWQDAVBIBJDRV-YTZAWJCFSA-N","NameAliasMer":"BRD-K60050469","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60056473","pert_iname":"BRD-K60056473","canonical_smiles":"CC=Cc1ccc2N(C)[C@@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)Cc1cccnc1","inchi_key":"NAOWZUCOFVWKRA-AWHYRPJTSA-N","NameAliasMer":"BRD-K60056473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60056824","pert_iname":"BRD-K60056824","canonical_smiles":"CCCC#Cc1cnc2O[C@@H](CN(C)Cc3ccccc3F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"RXPBILAYEMNMFE-RLSLOFABSA-N","NameAliasMer":"BRD-K60056824","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60056908","pert_iname":"BRD-K60056908","canonical_smiles":"COCC(=O)N(C)C[C@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"KFBFJFZZVCOITQ-FRQCXROJSA-N","NameAliasMer":"BRD-K60056908","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60064462","pert_iname":"BRD-K60064462","canonical_smiles":"Clc1cccc(C[C@H]2CCn3cc(COC[C@H](NC2=O)c2ccccc2)nn3)c1","inchi_key":"IBOMDJXDECXQMM-NQIIRXRSSA-N","NameAliasMer":"BRD-K60064462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60065591","pert_iname":"BRD-K60065591","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)C)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"UZINPKAPIFGTKL-BSRJHKFKSA-N","NameAliasMer":"BRD-K60065591","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60067222","pert_iname":"BRD-K60067222","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"QVMJLFZOFFUGMH-IABYTQIASA-N","is_touchstone":0,"pubchem_cid":"54613883","NameAliasMer":"BRD-K60067222","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60069548","pert_iname":"BRD-K60069548","canonical_smiles":"CNC[C@@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"HURDRCJWSCCATG-QORFCUQFSA-N","NameAliasMer":"BRD-K60069548","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60070073","pert_iname":"BRD-K60070073","canonical_smiles":"CC(C)(C)NC(=O)c1ccc2C(=O)c3ccccc3-c4onc1c42","inchi_key":"HDVGDKFHEKMAKO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2847176","NameAliasMer":"BRD-K60070073","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60073229","pert_iname":"BRD-K60073229","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"LYYREMJMDQKNES-SKWUIDRYSA-N","NameAliasMer":"BRD-K60073229","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60087207","pert_iname":"BRD-K60087207","canonical_smiles":"COc1ccccc1-c1ccc2[C@H]3N[C@H]([C@H](CO)[C@H]3Cn2c1=O)C(=O)NCc1ccccc1Cl","inchi_key":"HIRFHYYIFOJILK-PBIIQAGSSA-N","NameAliasMer":"BRD-K60087207","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60092199","pert_iname":"BRD-K60092199","canonical_smiles":"CC(C)NC(=O)N[C@@H]1CC[C@@H](CCN)O[C@@H]1CO","inchi_key":"RKCCKXKETMZMSY-HBNTYKKESA-N","NameAliasMer":"BRD-K60092199","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60093216","pert_iname":"BRD-K60093216","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"ZZWVGKUDLRNMBI-GTEDWBNGSA-N","is_touchstone":0,"pubchem_cid":"44486428","NameAliasMer":"BRD-K60093216","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60109523","pert_iname":"BRD-K60109523","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCN2CCCCC2)C[C@H]3[C@@H]1Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34","inchi_key":"PHBUKTREHITDBU-BQLGRQSHSA-N","NameAliasMer":"BRD-K60109523","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60129749","pert_iname":"BRD-K60129749","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(on2)c3ccccc3)OCc4cn(CCCC1=O)nn4","inchi_key":"XYWPMUCHOREPKK-AXHZCLLHSA-N","NameAliasMer":"BRD-K60129749","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60132930","pert_iname":"BRD-K60132930","canonical_smiles":"OC[C@H]1[C@@H]([C@H](C#N)N1C(=O)Nc1cccc(F)c1)c1ccccc1","inchi_key":"NDKYDEPQZPJKDZ-YESZJQIVSA-N","NameAliasMer":"BRD-K60132930","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60143275","pert_iname":"BRD-K60143275","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc4cc(Br)ccc4S1(=O)=O","inchi_key":"WSJCKGXDVCNJDF-WJONJSRFSA-N","NameAliasMer":"BRD-K60143275","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60144139","pert_iname":"BRD-K60144139","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@@H](CC(=O)N(C)C[C@H]1O2)c1ccccc1)C#N","inchi_key":"CIRYYAWURCKBQH-FKDDUOCFSA-N","NameAliasMer":"BRD-K60144139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60144416","pert_iname":"BRD-K60144416","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"YZTWEKNKNNRJIX-BCVXLEMTSA-N","NameAliasMer":"BRD-K60144416","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60149889","pert_iname":"BRD-K60149889","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2OC[C@@H](C)N(Cc2ccccc2F)C[C@H]1C","inchi_key":"WUHLCXCEWBJVDE-WOGZVKCMSA-N","NameAliasMer":"BRD-K60149889","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60151092","pert_iname":"BRD-K60151092","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCN2CCCCC2)C=C[C@@H]1NC(=O)c1cccnc1","inchi_key":"VGDFEWNPUKUXSQ-QYZOEREBSA-N","NameAliasMer":"BRD-K60151092","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60151881","pert_iname":"BRD-K60151881","canonical_smiles":"OC[C@H]1[C@H]([C@H](C#N)N1S(=O)(=O)Cc1ccccc1)c1ccccc1","inchi_key":"SEDZELNMUHOWSZ-BZSNNMDCSA-N","NameAliasMer":"BRD-K60151881","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60159779","pert_iname":"BRD-K60159779","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(CC1)S(=O)(=O)c1ccccc1)C(C)=O","inchi_key":"RUACUVRYDBSGID-JOCHJYFZSA-N","NameAliasMer":"BRD-K60159779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60170940","pert_iname":"BRD-K60170940","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](CC(=O)N(C)C[C@H]1O2)c1ccccc1)C#N","inchi_key":"CIRYYAWURCKBQH-KEKSMWEKSA-N","NameAliasMer":"BRD-K60170940","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60172814","pert_iname":"BRD-K60172814","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C[C@H]12)C(=O)c1ccc(F)cc1","inchi_key":"CREOWEDUZDMJSE-JCYYIGJDSA-N","NameAliasMer":"BRD-K60172814","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60175505","pert_iname":"BRD-K60175505","canonical_smiles":"COC(=O)c1ccc(CN2C[C@H]3[C@H]([C@@H](CO)N3C(=O)C2)c2ccc(cc2)-c2cccnc2)cc1","inchi_key":"UKHLHKFXXKIOBA-BFLUCZKCSA-N","NameAliasMer":"BRD-K60175505","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60188503","pert_iname":"BRD-K60188503","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)Nc2ccc3OCOc3c2)C=C1)c1ccccc1","inchi_key":"UDMIDSQAUXVXMN-CIVUBGFFSA-N","NameAliasMer":"BRD-K60188503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60202068","pert_iname":"BRD-K60202068","canonical_smiles":"CC(=O)Nc1ccccc1Nc2nc(NCCO)nc(n2)N3CCCC3","inchi_key":"JAXDTZJYSYKJAZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24747276","chembl_id":"CHEMBL392334","molregno":398928,"PubChem_ID":24747276,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K60202068","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60202553","pert_iname":"BRD-K60202553","canonical_smiles":"OC[C@@H]1[C@H]([C@@H](CNC(=O)NC2CCCC2)N1C(=O)C1CC1)c1ccccc1","inchi_key":"MIGUDSVICNUUNS-QRVBRYPASA-N","NameAliasMer":"BRD-K60202553","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60203832","pert_iname":"BRD-K60203832","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2","inchi_key":"HLSMAPUQSFTYPM-WQCNXYOZSA-N","NameAliasMer":"BRD-K60203832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60212338","pert_iname":"BRD-K60212338","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"YWYDVFGOYOJBGO-UKDJSQQHSA-N","is_touchstone":0,"pubchem_cid":"44489301","NameAliasMer":"BRD-K60212338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60218284","pert_iname":"BRD-K60218284","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CN(Cc4ccccn4)C3)C(=O)Nc3ccc(F)cc3)n(C)c2c1","inchi_key":"FBBSFHIVEPJTOP-VWLOTQADSA-N","is_touchstone":0,"pubchem_cid":"60187163","NameAliasMer":"BRD-K60218284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60218670","pert_iname":"BRD-K60218670","canonical_smiles":"FC(F)(F)Oc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12","inchi_key":"KOPCIFXZCOLPTQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44460122","chembl_id":"CHEMBL1270113","molregno":709352,"PubChem_ID":44460122,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K60218670","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60228169","pert_iname":"BRD-K60228169","canonical_smiles":"Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c4ccccc24)no1","inchi_key":"QLDCDVFJMSTHDM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2157612","chembl_id":"CHEMBL1300017","molregno":723901,"PubChem_ID":2157612,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K60228169","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60237462","pert_iname":"BRD-K60237462","canonical_smiles":"CCCNC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3cccnc3)C[C@H](C)[C@H](CN(C)C2=O)OC)c1","inchi_key":"CHKBOEGZXMMFCS-DFIYOIEZSA-N","NameAliasMer":"BRD-K60237462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60238549","pert_iname":"BRD-K60238549","canonical_smiles":"COCC(=O)N1CC2(C1)[C@H]([C@@H](CO)N2CC1CCOCC1)c1ccc(cc1)C=CC","inchi_key":"OONYGSFEYWXEGX-MTJWPJCDSA-N","NameAliasMer":"BRD-K60238549","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60239116","pert_iname":"BRD-K60239116","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","inchi_key":"CUCZIJHOBJDKMN-PNLZDCPESA-N","NameAliasMer":"BRD-K60239116","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60242118","pert_iname":"BRD-K60242118","canonical_smiles":"COc1ccc(cc1)-c1cccc(c1)-c1nc(cc2CN([C@@H](CCO)c12)[S@@](=O)C(C)(C)C)C(=O)NCC(F)(F)F","inchi_key":"KLCJYDRSSANISD-KHMLVVKISA-N","NameAliasMer":"BRD-K60242118","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60245465","pert_iname":"BRD-K60245465","canonical_smiles":"CCCC#Cc1ccc2c(O[C@@H](CN(C)C(=O)Nc3ccccc3F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"ZRJLNIRQYSTGIF-RLSLOFABSA-N","NameAliasMer":"BRD-K60245465","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60257691","pert_iname":"BRD-K60257691","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1ccncc1","inchi_key":"BOAKHLQELDSFEV-PNUZUNAFSA-N","NameAliasMer":"BRD-K60257691","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60260474","pert_iname":"BRD-K60260474","canonical_smiles":"O=C(C1CCCC1)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1cncnc1","inchi_key":"JXWNPIBCTGNAKK-ACDBMABISA-N","is_touchstone":0,"pubchem_cid":"60186754","NameAliasMer":"BRD-K60260474","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60272067","pert_iname":"BRD-K60272067","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@@H](C)N(C)C[C@@H]1C","inchi_key":"VMCYUUKPCWGJCJ-YCRNBWNJSA-N","NameAliasMer":"BRD-K60272067","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60272788","pert_iname":"BRD-K60272788","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O","inchi_key":"ULMVXXWMSACXHE-YCFYUYSTSA-N","NameAliasMer":"BRD-K60272788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60286124","pert_iname":"BRD-K60286124","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1cnccn1","inchi_key":"PQYPJTAQDSWLTB-WJONJSRFSA-N","NameAliasMer":"BRD-K60286124","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60297013","pert_iname":"BRD-K60297013","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(Cc3nccs3)C2)N1Cc1cccnc1","inchi_key":"QKRWTHOYIYWFOP-CTNGQTDRSA-N","NameAliasMer":"BRD-K60297013","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60297835","pert_iname":"BRD-K60297835","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc3c(NC(=O)CCCCCC(=O)Nc4ccccc4N)cccc3C1=O","inchi_key":"FLULYEBPWOEKQH-GQIGMWPISA-N","is_touchstone":0,"pubchem_cid":"44506579","NameAliasMer":"BRD-K60297835","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60298771","pert_iname":"BRD-K60298771","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)CC[C@H]2N(CCC(F)(F)F)C1","inchi_key":"HZAABOSBDYXUMN-OXCBMLQPSA-N","is_touchstone":0,"pubchem_cid":"54657895","NameAliasMer":"BRD-K60298771","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60308664","pert_iname":"BRD-K60308664","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1Cc1ccncc1","inchi_key":"SOHXSUHWQBDTJV-PJIZGREPSA-N","NameAliasMer":"BRD-K60308664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60321290","pert_iname":"BRD-K60321290","canonical_smiles":"COc1ccc(OC(=O)N(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@H](C)CO)nn3)cc1","inchi_key":"IKCPXJXAZOQLMC-NJNPRVFISA-N","NameAliasMer":"BRD-K60321290","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60331845","pert_iname":"BRD-K60331845","canonical_smiles":"CCS(=O)(=O)N1CC2(C1)[C@H]([C@@H](CO)N2Cc1ccc(F)cc1)c1ccccc1","inchi_key":"ZAJITYGKPNYIKO-UXHICEINSA-N","NameAliasMer":"BRD-K60331845","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60334624","pert_iname":"BRD-K60334624","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)c6ccc7OCOc7c6)cc45","inchi_key":"HZYAIKCNCGBDKG-MBVGZTCASA-N","NameAliasMer":"BRD-K60334624","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60339813","pert_iname":"BRD-K60339813","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@H]2Oc3cc(ccc3S(=O)(=O)N(C[C@@H]2C)[C@H](C)CO)C4=CCCCC4","inchi_key":"PIKMQEDGBFJLCE-FYQCMVGJSA-N","NameAliasMer":"BRD-K60339813","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60341033","pert_iname":"BRD-K60341033","canonical_smiles":"Cc1cccc(c1)-c1ccc(cc1)[C@H]1[C@H]2CNC[C@@H]1N2","inchi_key":"USONOLRJCQPBAR-PIIMJCKOSA-N","is_touchstone":0,"pubchem_cid":"60184980","NameAliasMer":"BRD-K60341033","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60343011","pert_iname":"BRD-K60343011","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc3cc(ccc3S1(=O)=O)c4ccc(cc4)C(=O)N(C)C","inchi_key":"SWUCWXMCDNCWDY-DYLHXGEVSA-N","NameAliasMer":"BRD-K60343011","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60354118","pert_iname":"BRD-K60354118","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"XUZKWORPTAYLRR-NOOIUNMQSA-N","NameAliasMer":"BRD-K60354118","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60360711","pert_iname":"BRD-K60360711","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCc2ccncc2)CC[C@@H]1NC(=O)Cc1ccccn1","inchi_key":"GUCCOCGWZUYAMY-SLFFLAALSA-N","NameAliasMer":"BRD-K60360711","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60362139","pert_iname":"BRD-K60362139","canonical_smiles":"O[C@H]1COC[C@H]2O[C@@H](CC(O)=O)CC[C@@H]2N(C1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1","inchi_key":"WUYMKGAOXGWOLL-ZKMOHVOUSA-N","NameAliasMer":"BRD-K60362139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60363992","pert_iname":"BRD-K60363992","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)C[C@@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2)c1ccccc1","inchi_key":"PPQNLGLVWDESKN-AYEHBTSNSA-N","NameAliasMer":"BRD-K60363992","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60379529","pert_iname":"BRD-K60379529","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C1=O","inchi_key":"RPQNKPQYAVBHIP-BTHRYZMCSA-N","is_touchstone":0,"pubchem_cid":"44497778","chembl_id":"CHEMBL2356733","molregno":1533922,"PubChem_ID":44497778,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K60379529","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60391168","pert_iname":"BRD-K60391168","canonical_smiles":"COCCNC(=O)c1cc2CN([C@@H](CCO)c2c(n1)-c1cccc(c1)-c1cccc(F)c1)[S@@](=O)C(C)(C)C","inchi_key":"RYACMGXBLHGDBX-KUPGCWECSA-N","is_touchstone":0,"pubchem_cid":"54649397","NameAliasMer":"BRD-K60391168","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60391804","pert_iname":"BRD-K60391804","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"JEEWDARUSPNTGW-OLHJXYGRSA-N","NameAliasMer":"BRD-K60391804","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60393413","pert_iname":"BRD-K60393413","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@H]2CN(Cc3cccc(OC)c3)C[C@@H]1N2","inchi_key":"PPYWADWAHIFHSR-OOSCYNTBSA-N","is_touchstone":0,"pubchem_cid":"60188214","NameAliasMer":"BRD-K60393413","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60413918","pert_iname":"BRD-K60413918","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)CN(C)C)c1","inchi_key":"REUNTGUOEHKOBZ-HMFYCAOWSA-N","NameAliasMer":"BRD-K60413918","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60462241","pert_iname":"BRD-K60462241","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@@H](CCN)O[C@H]1CO","inchi_key":"FUQFZQORNFVFMN-CQDKDKBSSA-N","NameAliasMer":"BRD-K60462241","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60471354","pert_iname":"BRD-K60471354","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCCN2CCOCC2)C=C[C@H]1NS(=O)(=O)c1ccccc1F","inchi_key":"XLDWFJCTUAPIOT-UHOSZYNNSA-N","NameAliasMer":"BRD-K60471354","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60474245","pert_iname":"BRD-K60474245","canonical_smiles":"COc1cccc(CN2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(C=CC)cc2)c1","inchi_key":"MOAOOJKSWUGZEJ-KGXZWOAHSA-N","NameAliasMer":"BRD-K60474245","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60474343","pert_iname":"BRD-K60474343","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO","inchi_key":"LFPPDYCBOCBVHR-LZLYRXPVSA-N","NameAliasMer":"BRD-K60474343","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K60705848","pert_iname":"BRD-K60705848","canonical_smiles":"CO[C@H](CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"IBBRHRMMLVXSHB-ZMPRRUGASA-N","NameAliasMer":"BRD-K60705848","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K60737413","pert_iname":"BRD-K60737413","canonical_smiles":"CCCNC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)CN2CCOCC2)c2ccccc12","inchi_key":"BIVWTSHLSFNMQV-NLWGTHIKSA-N","NameAliasMer":"BRD-K60737413","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K60850440","pert_iname":"BRD-K60850440","canonical_smiles":"OC[C@H]1N(Cc2ccccn2)[C@H](CN(C)S(C)(=O)=O)[C@@H]1c1ccccc1","inchi_key":"RQHYYUNNBVLCKA-QRVBRYPASA-N","NameAliasMer":"BRD-K60850440","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60850838","pert_iname":"BRD-K60850838","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC1)S(=O)(=O)c1cccs1)C(=O)c1ccc(F)cc1","inchi_key":"LNVBVXFCUCSUCE-QHCPKHFHSA-N","NameAliasMer":"BRD-K60850838","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K60873020","pert_iname":"BRD-K60873020","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cc(F)ccc2F)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5cccnc5)cc34","inchi_key":"MRHMXTIRULDPKA-LTOPPJTRSA-N","NameAliasMer":"BRD-K60873020","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K60895709","pert_iname":"BRD-K60895709","canonical_smiles":"OC[C@H]1[C@@H]2[C@@H](CNc3ccccc23)N1Cc1ccccc1Cl","inchi_key":"KPOCFUKXMSWGQF-SQNIBIBYSA-N","NameAliasMer":"BRD-K60895709","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K60983473","pert_iname":"BRD-K60983473","canonical_smiles":"CN(C)c1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCC4CC4)O[C@H]3CO)c2c1","inchi_key":"JLJMCVQNTFDIRA-BIJSTVTOSA-N","NameAliasMer":"BRD-K60983473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60984759","pert_iname":"BRD-K60984759","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccn2)Oc3cc(Br)ccc3S1(=O)=O","inchi_key":"VNTYMDDKAMTNEX-FTRWYGJKSA-N","NameAliasMer":"BRD-K60984759","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60993486","pert_iname":"BRD-K60993486","canonical_smiles":"CC(C)NC(=O)N1[C@@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"GQNJFXBZXQABNJ-AABGKKOBSA-N","NameAliasMer":"BRD-K60993486","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60994540","pert_iname":"BRD-K60994540","canonical_smiles":"OC[C@@H]1[C@@H]([C@H](CNC(=O)NC2CCCC2)N1C(=O)C1CC1)c1ccccc1","inchi_key":"MIGUDSVICNUUNS-IPMKNSEASA-N","NameAliasMer":"BRD-K60994540","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60994920","pert_iname":"BRD-K60994920","canonical_smiles":"COc1ccc(CN2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCCN4CCCC4)CC[C@@H]23)cc1","inchi_key":"JSQZMBUYZHIIMM-BUZMGHMJSA-N","NameAliasMer":"BRD-K60994920","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60996261","pert_iname":"BRD-K60996261","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"NWAOHTRJRZZISF-BWDKEVCWSA-N","is_touchstone":0,"pubchem_cid":"44492101","NameAliasMer":"BRD-K60996261","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60997369","pert_iname":"BRD-K60997369","canonical_smiles":"CC(C)CC#Cc1ccc2c(O[C@H](CN(C)C(=O)c3cnccn3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"ALBVOUUIQWHTKA-DCLXLUIPSA-N","NameAliasMer":"BRD-K60997369","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61004012","pert_iname":"BRD-K61004012","canonical_smiles":"COc1cccc(CNC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)c5cccs5)cc4C(=O)N3C)O2)c1","inchi_key":"DZYZVJKKUJSUJU-NMVJMZGASA-N","NameAliasMer":"BRD-K61004012","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61044449","pert_iname":"BRD-K61044449","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCc3cnnn3CCCC1=O","inchi_key":"PBQVTRJHSYIUGU-KNKQGSTJSA-N","NameAliasMer":"BRD-K61044449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61045425","pert_iname":"BRD-K61045425","canonical_smiles":"CNC[C@H]1OCc2cn(CCCC(=O)N(C[C@@H]1C)[C@H](C)CO)nn2","inchi_key":"DOGJCEWMCMFHOH-GZBFAFLISA-N","NameAliasMer":"BRD-K61045425","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61045941","pert_iname":"BRD-K61045941","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H]2COc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C1=O","inchi_key":"TUUZOQPHVDGSNW-RIACCQAKSA-N","NameAliasMer":"BRD-K61045941","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61050052","pert_iname":"BRD-K61050052","canonical_smiles":"CC(C)C#Cc1cnc2O[C@@H](CN(C)Cc3cccc(F)c3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"RCBFPFDKOMXSAW-RNHFSVANSA-N","is_touchstone":0,"pubchem_cid":"46903561","chembl_id":"CHEMBL1869780","molregno":1210351,"PubChem_ID":46903561,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K61050052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61050695","pert_iname":"BRD-K61050695","canonical_smiles":"CCCN(C)C[C@@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)c3ccccc3OC","inchi_key":"QVNCVFKAODAXPC-BSRJHKFKSA-N","is_touchstone":0,"pubchem_cid":"54621466","NameAliasMer":"BRD-K61050695","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61051532","pert_iname":"BRD-K61051532","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1ccccc1F)C(=O)N1CCCCC1","inchi_key":"LDKZHRSADHZSDU-XGFTYPEHSA-N","NameAliasMer":"BRD-K61051532","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61053657","pert_iname":"BRD-K61053657","canonical_smiles":"CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ncccc12","inchi_key":"PUQVAXDZGUENDK-YSSFQJQWSA-N","is_touchstone":0,"pubchem_cid":"25241666","chembl_id":"CHEMBL1617726","molregno":1040677,"PubChem_ID":25241666,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K61053657","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61059900","pert_iname":"BRD-K61059900","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)CN(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N","inchi_key":"WOVPJXMLSNBLNW-YDPGBSGYSA-N","NameAliasMer":"BRD-K61059900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61065740","pert_iname":"BRD-K61065740","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)S(=O)(=O)c1ccc(C)cc1","inchi_key":"OZLFPTWUGOWJAU-YSFKJANTSA-N","NameAliasMer":"BRD-K61065740","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61070477","pert_iname":"BRD-K61070477","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc3OCOc3c2)Oc4ncc(cc4C1=O)C5=CCCC5","inchi_key":"PGLSEMLPCXRKER-RPPIVITFSA-N","NameAliasMer":"BRD-K61070477","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61079130","pert_iname":"BRD-K61079130","canonical_smiles":"CN(C)CC#Cc1cccc(c1)c2nc(cc3CN([C@@H](CCO)c32)S(=O)C(C)(C)C)C(=O)NCc4ccc5OCOc5c4","inchi_key":"AUIPUTFGLWBLIN-LANXFFHOSA-N","NameAliasMer":"BRD-K61079130","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61082257","pert_iname":"BRD-K61082257","canonical_smiles":"COc1cccc(c1)C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N([C@@H]1C#N)C(=O)c1ccccn1","inchi_key":"RQNIZPLHIPGYGU-SDHSZQHLSA-N","NameAliasMer":"BRD-K61082257","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61105081","pert_iname":"BRD-K61105081","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"QVMJLFZOFFUGMH-WOGZVKCMSA-N","is_touchstone":0,"pubchem_cid":"44507712","chembl_id":"CHEMBL2359459","molregno":1536648,"PubChem_ID":44507712,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K61105081","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61113746","pert_iname":"BRD-K61113746","canonical_smiles":"CNC[C@H]1OCc2ccccc2-c3c(C(=O)N(C[C@H]1C)[C@H](C)CO)n(C)c4ccccc34","inchi_key":"NEAMIVWIATVNNI-PMAPCBKXSA-N","NameAliasMer":"BRD-K61113746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61122325","pert_iname":"BRD-K61122325","canonical_smiles":"COCC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1ccncc1","inchi_key":"DUFLBGPFMCCCEO-KCZVDYSFSA-N","NameAliasMer":"BRD-K61122325","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61123818","pert_iname":"BRD-K61123818","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccnc2)C[C@@H]3[C@H]1Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34","inchi_key":"MZNDQAVBBCTOIA-WUHHYYHUSA-N","NameAliasMer":"BRD-K61123818","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61127355","pert_iname":"BRD-K61127355","canonical_smiles":"COc1cccc(c1)C(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)c2ccc(F)cc2)c2ccccc12","inchi_key":"DMZOAGGJCGYILZ-RBZQAINGSA-N","NameAliasMer":"BRD-K61127355","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61148205","pert_iname":"BRD-K61148205","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CN(C3)C(=O)CC3CC3)C(=O)C3CCCC3)n(C)c2c1","inchi_key":"BNKASBYUNURLAO-QFIPXVFZSA-N","NameAliasMer":"BRD-K61148205","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61152698","pert_iname":"BRD-K61152698","canonical_smiles":"C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1C)c1ccccc1","inchi_key":"XRCXBUPUCMDVHO-QXGZYIMISA-N","NameAliasMer":"BRD-K61152698","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61158263","pert_iname":"BRD-K61158263","canonical_smiles":"COc1ccc(NC(=O)Nc2cccc3C(=O)N(C[C@@H](C)[C@@H](CN(C)Cc4ccc5OCOc5c4)Oc23)[C@@H](C)CO)cc1","inchi_key":"QWIQMHSQTXUQBK-HNMNOHOESA-N","NameAliasMer":"BRD-K61158263","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61160172","pert_iname":"BRD-K61160172","canonical_smiles":"CC(C)NC(=O)N1CC2(C1)[C@H]([C@@H](CO)N2CCC(F)(F)F)c1ccccc1","inchi_key":"YZAOSHCLUDBABW-CVEARBPZSA-N","NameAliasMer":"BRD-K61160172","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61161989","pert_iname":"BRD-K61161989","canonical_smiles":"CCC(=O)N1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]12)C(=O)NCc1ccc(F)cc1","inchi_key":"YUSKIZLEIJYDDG-RLBRRGQKSA-N","NameAliasMer":"BRD-K61161989","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61164584","pert_iname":"BRD-K61164584","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C","inchi_key":"PCJFVZCPKBPEAR-DMPWYTOCSA-N","NameAliasMer":"BRD-K61164584","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61164776","pert_iname":"BRD-K61164776","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)NC[C@H]1C","inchi_key":"BGDCTPQGAPJUMB-XNJGSVPQSA-N","NameAliasMer":"BRD-K61164776","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61172568","pert_iname":"BRD-K61172568","canonical_smiles":"CCC(=O)N1[C@H](CO)[C@H]([C@H]1CN(C(C)C)S(C)(=O)=O)c1ccccc1","inchi_key":"XIPGPWYGMVQVNH-NUJGCVRESA-N","NameAliasMer":"BRD-K61172568","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61175124","pert_iname":"BRD-K61175124","canonical_smiles":"COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5cccc(c5)N6CCC6=O)c7ccccc73","inchi_key":"FTKXCBYAQTWBTF-HSLFHSRNSA-N","is_touchstone":0,"pubchem_cid":"44511206","NameAliasMer":"BRD-K61175124","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61181530","pert_iname":"BRD-K61181530","canonical_smiles":"CN1C[C@H]2[C@H]([C@@H](CO)N2C(=O)Nc2cccc(F)c2)c2ccccc12","inchi_key":"UMCOQTBLKYTTJM-RCCFBDPRSA-N","NameAliasMer":"BRD-K61181530","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61185334","pert_iname":"BRD-K61185334","canonical_smiles":"O=C1N[C@@H](Cc2ccccc2)COCc2cn(CC[C@H]1Cc1ccccc1)nn2","inchi_key":"YTMMXCOCLAUKDR-SFTDATJTSA-N","NameAliasMer":"BRD-K61185334","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61190439","pert_iname":"BRD-K61190439","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)CC(F)(F)F)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"YLVWKLWKMUPGPR-IEGUWTFLSA-N","NameAliasMer":"BRD-K61190439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61192129","pert_iname":"BRD-K61192129","canonical_smiles":"COC(=O)CCCCCCC(=O)N/N=C/CCCC1OCC(C)(C)CO1","inchi_key":"XCCWDQMCNYJXRH-DEDYPNTBSA-N","is_touchstone":0,"pubchem_cid":"24086889","NameAliasMer":"BRD-K61192129","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61202234","pert_iname":"BRD-K61202234","canonical_smiles":"COc1cccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCCCC3)O[C@H]2CO)c1","inchi_key":"LPRUTVLBIHKZIS-OTWHNJEPSA-N","NameAliasMer":"BRD-K61202234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61208213","pert_iname":"BRD-K61208213","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"MNKHAAOLWRLKCW-XGHQBKJUSA-N","NameAliasMer":"BRD-K61208213","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61219693","pert_iname":"BRD-K61219693","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO","inchi_key":"BDFFQCHCBQOAPA-ZIFCJYIRSA-N","NameAliasMer":"BRD-K61219693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61220066","pert_iname":"BRD-K61220066","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3cc(F)ccc3F)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"ZVOSTPFCAQQCID-GAKIBJFNSA-N","NameAliasMer":"BRD-K61220066","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61237522","pert_iname":"BRD-K61237522","canonical_smiles":"Cc1ccc(NC(=O)CCC(=O)NN=Cc2ccco2)c(C)c1","inchi_key":"CSEQFIHKUHSYPC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5349954","chembl_id":"CHEMBL1794232","molregno":1157863,"PubChem_ID":5349954,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K61237522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61242280","pert_iname":"BRD-K61242280","canonical_smiles":"CC(=O)N1CC2(C1)[C@@H]([C@H](CO)N2Cc1ccccc1F)c1ccccc1","inchi_key":"WMSZRGOUYKZYFU-VQTJNVASSA-N","NameAliasMer":"BRD-K61242280","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61242732","pert_iname":"BRD-K61242732","canonical_smiles":"CCC(=O)NC[C@H]1[C@@H]([C@H](CO)N1C(=O)C1CCC1)c1ccccc1","inchi_key":"USKATFAIQYPQIB-BQFCYCMXSA-N","NameAliasMer":"BRD-K61242732","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61255273","pert_iname":"BRD-K61255273","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCCCC2)C=C[C@@H]1NS(=O)(=O)c1ccc(F)cc1","inchi_key":"VZTWMEPVNSFWIB-WDSOQIARSA-N","NameAliasMer":"BRD-K61255273","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61260019","pert_iname":"BRD-K61260019","canonical_smiles":"CC[N+](C)(C)CCOC(C)=O","inchi_key":"QANKGJQRYMTXMG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"15029196","NameAliasMer":"BRD-K61260019","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61260096","pert_iname":"BRD-K61260096","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)NCc3ccccc3Cl)CC[C@H]2N(Cc2nccs2)C1","inchi_key":"VRNJYJIECLSBHX-XEYPJELSSA-N","NameAliasMer":"BRD-K61260096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61268714","pert_iname":"BRD-K61268714","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1ccccc1F","inchi_key":"QUELGMPZNWRZSJ-QLVXXPONSA-N","NameAliasMer":"BRD-K61268714","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61284851","pert_iname":"BRD-K61284851","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CC2CCOCC2)O1","inchi_key":"MTMISLSQWFYTRE-BURNTYAHSA-N","NameAliasMer":"BRD-K61284851","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61285042","pert_iname":"BRD-K61285042","canonical_smiles":"CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H]([C@H]2C1)c1ccc(cc1)C#Cc1ccccn1","inchi_key":"SVGNIWFXRRYTAB-TZRRMPRUSA-N","NameAliasMer":"BRD-K61285042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61338389","pert_iname":"BRD-K61338389","canonical_smiles":"COCCNC(=O)C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1","inchi_key":"LJTZBZLXVQJQJX-XHSDSOJGSA-N","NameAliasMer":"BRD-K61338389","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61339519","pert_iname":"BRD-K61339519","canonical_smiles":"CN(C)c1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)O)O[C@@H]3CO)c2c1","inchi_key":"MUGALHVVQCOZES-HTWGDNNSSA-N","NameAliasMer":"BRD-K61339519","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61342953","pert_iname":"BRD-K61342953","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"APRVPIVHITUHLQ-GGJMMHKRSA-N","NameAliasMer":"BRD-K61342953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61344432","pert_iname":"BRD-K61344432","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2ccncc2)C[C@@H]1C","inchi_key":"RHXUULWZVSTJED-XHNVNVPESA-N","NameAliasMer":"BRD-K61344432","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61359235","pert_iname":"BRD-K61359235","canonical_smiles":"O=C(N1CCCc2ccccc12)c3cccc(c3)S(=O)(=O)NC4CCCCCC4","inchi_key":"XZDMAKJNSGYMQP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1252831","NameAliasMer":"BRD-K61359235","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61359353","pert_iname":"BRD-K61359353","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"ZELRDESQNQXQCO-BVFVYWQFSA-N","NameAliasMer":"BRD-K61359353","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61359972","pert_iname":"BRD-K61359972","canonical_smiles":"Fc1ccc(cc1)C(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1ccccc1F","inchi_key":"KLMTVAJXWDWQDN-JKHIJQBDSA-N","NameAliasMer":"BRD-K61359972","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61362569","pert_iname":"BRD-K61362569","canonical_smiles":"OC[C@@H]1[C@H]([C@H](C#N)N1C(=O)c1ccccc1F)c1ccccc1","inchi_key":"BPKNALSRVQDTLI-BBWFWOEESA-N","NameAliasMer":"BRD-K61362569","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61373678","pert_iname":"BRD-K61373678","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"SSDPHNXAXFTDFA-VUYBWUDLSA-N","is_touchstone":0,"pubchem_cid":"44618057","NameAliasMer":"BRD-K61373678","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61382850","pert_iname":"BRD-K61382850","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(Cc3ccccc3F)CCCCN12)c1ccc(cc1)-c1cccc(c1)C#N","inchi_key":"VQSQQTWXMLMOML-NHKHRBQYSA-N","NameAliasMer":"BRD-K61382850","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61387428","pert_iname":"BRD-K61387428","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(O)=O)O[C@@H]2COc2ccc(NS(=O)(=O)c3ccccc3C)cc2C1=O","inchi_key":"RXPZKEATMSRBBD-ILZDJORESA-N","NameAliasMer":"BRD-K61387428","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61388502","pert_iname":"BRD-K61388502","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO","inchi_key":"ZNMNRMGCWQWZTD-WSTZPKSXSA-N","NameAliasMer":"BRD-K61388502","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61391179","pert_iname":"BRD-K61391179","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2Oc3ncc(C#CC4(O)CCCC4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO","inchi_key":"BLVPPUGYXWKWFY-IPVFLDMMSA-N","NameAliasMer":"BRD-K61391179","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61404768","pert_iname":"BRD-K61404768","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C","inchi_key":"IQLGILJFFYEPBE-YDIMBITNSA-N","NameAliasMer":"BRD-K61404768","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61412007","pert_iname":"BRD-K61412007","canonical_smiles":"CCCC#Cc1ccc2c(O[C@@H](CN(C)CC3CCOCC3)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"YPWSXDREONXLFW-OTPAQWSUSA-N","NameAliasMer":"BRD-K61412007","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61413806","pert_iname":"BRD-K61413806","canonical_smiles":"COc1cc(CN2CCN(CC2)c3cc(C)ccc3C)ccc1O","inchi_key":"YTCCDDUVWURUKP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"782696","chembl_id":"CHEMBL1390785","molregno":814669,"PubChem_ID":782696,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K61413806","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61415682","pert_iname":"BRD-K61415682","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@H]12","inchi_key":"KOAYSPOFMXWQDS-BKXMBWNOSA-N","NameAliasMer":"BRD-K61415682","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61499353","pert_iname":"BRD-K61499353","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccccc5)cc34","inchi_key":"HYQMBLXITOJPAN-WWUYVNTOSA-N","NameAliasMer":"BRD-K61499353","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61519793","pert_iname":"BRD-K61519793","canonical_smiles":"CN(C)c1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4ccc(Oc5ccccc5)cc4)O[C@H]3CO)c2c1","inchi_key":"MRJCPWMBHXTRFB-KLPDMWAPSA-N","NameAliasMer":"BRD-K61519793","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61519911","pert_iname":"BRD-K61519911","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1Cc1ccccn1","inchi_key":"HHLLHWFWRSRSTM-YXPKMTABSA-N","NameAliasMer":"BRD-K61519911","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61520982","pert_iname":"BRD-K61520982","canonical_smiles":"CCCNC(=O)N1C[C@@]2(C1)CN(Cc1ccc(F)cc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"WUJMIKHUVFPYKN-QFIPXVFZSA-N","NameAliasMer":"BRD-K61520982","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61533941","pert_iname":"BRD-K61533941","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(cc34)N(C)C)[C@@H](CO)O2","inchi_key":"YXRWVZTUBKEEPU-XZGZTLBWSA-N","NameAliasMer":"BRD-K61533941","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61553906","pert_iname":"BRD-K61553906","canonical_smiles":"COc1ccccc1CN1[C@H](CO)[C@H](c2ccccc2)C11CN(C1)C(=O)Cc1ccccc1","inchi_key":"GFMCJIGILYDRQM-SQHAQQRYSA-N","NameAliasMer":"BRD-K61553906","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61596998","pert_iname":"BRD-K61596998","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)CC1CC1","inchi_key":"MFGGAADVNSTJDM-WYEJZRMESA-N","NameAliasMer":"BRD-K61596998","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61615367","pert_iname":"BRD-K61615367","canonical_smiles":"COCC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)-c1ccccc1F","inchi_key":"ZZVYHDNDRLPCJL-NNMXDRDESA-N","NameAliasMer":"BRD-K61615367","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61620767","pert_iname":"BRD-K61620767","canonical_smiles":"CO[C@@H](CN(C)Cc1ccc2OCOc2c1)[C@@H](C)CN([C@@H](C)CO)C(=O)c1ccccc1","inchi_key":"RDQYWFNTQPCNSM-JXQFQVJHSA-N","NameAliasMer":"BRD-K61620767","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61629734","pert_iname":"BRD-K61629734","canonical_smiles":"CS(=O)(=O)N1[C@H](CO)[C@@H](c2ccccc2)C11CN(Cc2ccccn2)C1","inchi_key":"CMLAFUFOGSEMCZ-QZTJIDSGSA-N","NameAliasMer":"BRD-K61629734","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61636401","pert_iname":"BRD-K61636401","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H](N)[C@@H](CO)O1","inchi_key":"OCLDGUCQSRMFDC-BWZBUEFSSA-N","NameAliasMer":"BRD-K61636401","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61718261","pert_iname":"BRD-K61718261","canonical_smiles":"Cn1nnnc1Sc2ncnc3scc(c4ccccc4Br)c23","inchi_key":"UZTGBDSCBZUXBJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142135","chembl_id":"CHEMBL1554155","molregno":978039,"PubChem_ID":44142135,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K61718261","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61741250","pert_iname":"BRD-K61741250","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC2CC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)CC5CC5)cc34","inchi_key":"WARQVQDGSWZACN-IRLNJFMJSA-N","NameAliasMer":"BRD-K61741250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61751605","pert_iname":"BRD-K61751605","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4ccccc4F)O[C@H]3CO)c2c1","inchi_key":"QLCUJBUUXYDXPU-TXLPUILGSA-N","NameAliasMer":"BRD-K61751605","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61823824","pert_iname":"BRD-K61823824","canonical_smiles":"CC(C)OC(=O)N(C)C[C@H]1OCc2cn(CCCC(=O)N(C[C@H]1C)[C@@H](C)CO)nn2","inchi_key":"FYUBIBUWDYYNKH-SOLBZPMBSA-N","NameAliasMer":"BRD-K61823824","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61861910","pert_iname":"BRD-K61861910","canonical_smiles":"COCC#Cc1cnc2O[C@H](CN(C)C(=O)Nc3cc(F)ccc3F)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"SYMAGNSCDPNOSH-YGKZAACZSA-N","NameAliasMer":"BRD-K61861910","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61866431","pert_iname":"BRD-K61866431","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)CC3(CCCCC3)CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2","inchi_key":"USUYHJGFHZZIFO-YFNKSVMNSA-N","NameAliasMer":"BRD-K61866431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61872587","pert_iname":"BRD-K61872587","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCc3cnnn3CCCC1=O","inchi_key":"FSJQCDSATLDVBC-GSHUGGBRSA-N","NameAliasMer":"BRD-K61872587","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61873274","pert_iname":"BRD-K61873274","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c4c(C(=O)N(C[C@@H]2C)[C@H](C)CO)n(C)c5ccccc45","inchi_key":"ZFRPCBGONKGXGW-BURCIIJTSA-N","NameAliasMer":"BRD-K61873274","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61873333","pert_iname":"BRD-K61873333","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1","inchi_key":"DJBLUNZOFTWTAE-GUXCAODWSA-N","NameAliasMer":"BRD-K61873333","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61881697","pert_iname":"BRD-K61881697","canonical_smiles":"CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccncc2)O1","inchi_key":"MKIQWJGRPCGZSV-FJIDUMEYSA-N","NameAliasMer":"BRD-K61881697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61885905","pert_iname":"BRD-K61885905","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)N4CCc5ccccc5C4)O[C@@H]3CO)c2c1","inchi_key":"AJOHYGOUUFRWKL-ZMQLRHKASA-N","NameAliasMer":"BRD-K61885905","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61890750","pert_iname":"BRD-K61890750","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2Cc1ccncc1)-c1cccc(F)c1","inchi_key":"ZBWANAPTTFSGLR-ZTCOLXNVSA-N","NameAliasMer":"BRD-K61890750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61891887","pert_iname":"BRD-K61891887","canonical_smiles":"OC[C@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)CC2CC2)N1S(=O)(=O)Cc1ccccc1","inchi_key":"SUOVTYHBPNANGR-JTHBVZDNSA-N","NameAliasMer":"BRD-K61891887","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61900762","pert_iname":"BRD-K61900762","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CC2)OCc3cn(CCCC1=O)nn3","inchi_key":"HEIBNMHSSNMFIU-DAYGRLMNSA-N","NameAliasMer":"BRD-K61900762","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61921568","pert_iname":"BRD-K61921568","canonical_smiles":"CC(C)Oc1cccc(c1)-c1csc(n1)N1CCC(CC1)C(N)=O","inchi_key":"DDIUDXIIKUKJDK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46907658","chembl_id":"CHEMBL1732227","molregno":1112958,"PubChem_ID":46907658,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K61921568","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61925563","pert_iname":"BRD-K61925563","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CNCC(=O)N12)c1ccc(cc1)-c1ccccc1F","inchi_key":"QNQAIUGVNQWQIS-SCTDSRPQSA-N","NameAliasMer":"BRD-K61925563","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61929092","pert_iname":"BRD-K61929092","canonical_smiles":"CC(C)[C@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"RFSXMDVZFWHRJB-RJESQKRESA-N","NameAliasMer":"BRD-K61929092","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61952473","pert_iname":"BRD-K61952473","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)CC[C@@H]2N(C1)C(=O)c1ccccc1F","inchi_key":"NLZWENHPOORBAO-YHFSLCLQSA-N","NameAliasMer":"BRD-K61952473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61953981","pert_iname":"BRD-K61953981","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc4cnnn4CCCC1=O","inchi_key":"PZGTZQIYRXDXGV-WZOHSFFVSA-N","NameAliasMer":"BRD-K61953981","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61963347","pert_iname":"BRD-K61963347","canonical_smiles":"COc1ccc(OC(=O)N(C)C[C@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"FTPUTVYFFNSJIR-UETOGOEVSA-N","NameAliasMer":"BRD-K61963347","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61965677","pert_iname":"BRD-K61965677","canonical_smiles":"CCCC#Cc1ccc2c(O[C@@H](CN(C)C(=O)Nc3ccccc3F)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"ZRJLNIRQYSTGIF-FHAGJXEFSA-N","NameAliasMer":"BRD-K61965677","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61968247","pert_iname":"BRD-K61968247","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H](C)NC[C@@H]1C","inchi_key":"WJKSFTDVZIMVMK-PONJGIIJSA-N","NameAliasMer":"BRD-K61968247","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61974010","pert_iname":"BRD-K61974010","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"QSJJIXXWPSYZRO-JKMAKKBCSA-N","NameAliasMer":"BRD-K61974010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61979066","pert_iname":"BRD-K61979066","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCOCC2)C[C@@H]3[C@H]1Oc4ccc(NS(=O)(=O)c5ccccc5)cc34","inchi_key":"CJNJMLGGDUQPOS-LWSJSWBQSA-N","NameAliasMer":"BRD-K61979066","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61984373","pert_iname":"BRD-K61984373","canonical_smiles":"COc1ccc(OC(=O)N(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@@H](C)CO)nn3)cc1","inchi_key":"IKCPXJXAZOQLMC-NPPFBWRTSA-N","NameAliasMer":"BRD-K61984373","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61991236","pert_iname":"BRD-K61991236","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C(=O)NC3CCCCC3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"STZYNHZFNFWBAK-ZQIPMTRKSA-N","NameAliasMer":"BRD-K61991236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61997144","pert_iname":"BRD-K61997144","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)NCc3cccc(F)c3)CC[C@@H]12","inchi_key":"PSOMVEOYXZFBLO-WTGUMLROSA-N","NameAliasMer":"BRD-K61997144","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61998593","pert_iname":"BRD-K61998593","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)c1ccccc1","inchi_key":"ZEGIYGLHXRHVDM-PBDKAQRYSA-N","NameAliasMer":"BRD-K61998593","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61998715","pert_iname":"BRD-K61998715","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2C(F)(F)F)OCc3cnnn3CCCC1=O","inchi_key":"QZCZRKJJOTUXQW-SVMVAKDDSA-N","NameAliasMer":"BRD-K61998715","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62008506","pert_iname":"BRD-K62008506","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"BENJSVFNXVDSQO-BOYVUMAVSA-N","NameAliasMer":"BRD-K62008506","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62014585","pert_iname":"BRD-K62014585","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCN2CCCCC2)C[C@H]3[C@@H]1Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34","inchi_key":"PHBUKTREHITDBU-BQGNDZODSA-N","NameAliasMer":"BRD-K62014585","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62019457","pert_iname":"BRD-K62019457","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"BVXYTNIWYSYKAL-OSYMNAPVSA-N","is_touchstone":0,"pubchem_cid":"44496876","NameAliasMer":"BRD-K62019457","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62019540","pert_iname":"BRD-K62019540","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","inchi_key":"QYHFPUZBYVVXLB-OODISRMCSA-N","is_touchstone":0,"pubchem_cid":"44489318","chembl_id":"CHEMBL3186032","molregno":1675323,"PubChem_ID":44489318,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K62019540","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62039221","pert_iname":"BRD-K62039221","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)C2CCC2)CC[C@@H]1NS(=O)(=O)Cc1ccccc1","inchi_key":"FGKXCNJDDMNFOM-GBESFXJTSA-N","NameAliasMer":"BRD-K62039221","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62044515","pert_iname":"BRD-K62044515","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@H]([C@@H]1C(=O)N1CCCCC1)N2Cc1cocn1","inchi_key":"PJVBFVCJEZYLHS-SMMRIJLZSA-N","NameAliasMer":"BRD-K62044515","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62047982","pert_iname":"BRD-K62047982","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CC2CC2)Oc3cc(ccc3S1(=O)=O)c4ccc(C)cc4","inchi_key":"GCPZFZZKEDFKSA-WZOHSFFVSA-N","NameAliasMer":"BRD-K62047982","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62050953","pert_iname":"BRD-K62050953","canonical_smiles":"OC[C@H]1[C@@H]2[C@@H](CN(C(=O)c3cccc(F)c3)c3ccccc23)N1Cc1cocn1","inchi_key":"LADYXEYYHNMFGT-HKBOAZHASA-N","NameAliasMer":"BRD-K62050953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62051893","pert_iname":"BRD-K62051893","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc3ncc(C#Cc4ccccc4F)cc3C1=O","inchi_key":"SOBUUYUTYHYENZ-GNMOFYLKSA-N","NameAliasMer":"BRD-K62051893","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62056344","pert_iname":"BRD-K62056344","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCc3ccc(cc3)-c3ccccc3)O[C@H]2COc2ccc(NC(=O)c3cc(C)on3)cc2C1=O","inchi_key":"COTLGVLRTBZUTQ-KHMDJKJYSA-N","is_touchstone":0,"pubchem_cid":"54654476","chembl_id":"CHEMBL2355554","molregno":1532743,"PubChem_ID":54654476,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K62056344","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62058497","pert_iname":"BRD-K62058497","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(CC3)C(=O)c3ccc4OCOc4c3)C(=O)Nc3ccc(F)cc3)n(C)c2c1","inchi_key":"PDBYEHSJKGAMJS-AREMUKBSSA-N","NameAliasMer":"BRD-K62058497","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62060607","pert_iname":"BRD-K62060607","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C","inchi_key":"LPOPNFSKLDAMKV-QYWGDWMGSA-N","NameAliasMer":"BRD-K62060607","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62063025","pert_iname":"BRD-K62063025","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2S(=O)(=O)c1ccccc1C","inchi_key":"IMWJJLFBFPCGES-SQMBMXPBSA-N","NameAliasMer":"BRD-K62063025","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K62123687","pert_iname":"BRD-K62123687","canonical_smiles":"CN(C)CC(=O)N1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)NC1CCC1","inchi_key":"BUXSVEZUKJHFER-SQMBMXPBSA-N","NameAliasMer":"BRD-K62123687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62124038","pert_iname":"BRD-K62124038","canonical_smiles":"CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1ccc(F)cc1","inchi_key":"BBMUHFCQMOUBDR-JZGRTCEGSA-N","NameAliasMer":"BRD-K62124038","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62130095","pert_iname":"BRD-K62130095","canonical_smiles":"COCC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO","inchi_key":"BHRCWANBCSKYFS-HZSPNIEDSA-N","NameAliasMer":"BRD-K62130095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62143565","pert_iname":"BRD-K62143565","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCc2ccncc2)CC[C@H]1NC(=O)Cc1ccccn1","inchi_key":"GUCCOCGWZUYAMY-XUVXKRRUSA-N","NameAliasMer":"BRD-K62143565","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62153980","pert_iname":"BRD-K62153980","canonical_smiles":"CN1C[C@H]2[C@H]([C@H](CO)N2C(=O)Nc2cccc(F)c2)c2ccccc12","inchi_key":"UMCOQTBLKYTTJM-OKZBNKHCSA-N","NameAliasMer":"BRD-K62153980","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62157654","pert_iname":"BRD-K62157654","canonical_smiles":"CCN1C[C@H]2[C@@H]([C@H](CO)N2C(=O)C1)c1ccc(Br)cc1","inchi_key":"YPNLXOUGQFNUKR-YDHLFZDLSA-N","NameAliasMer":"BRD-K62157654","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62169556","pert_iname":"BRD-K62169556","canonical_smiles":"OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(C(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6","inchi_key":"BLDNBMYAMKDOHW-KAODMTDESA-N","is_touchstone":0,"pubchem_cid":"24868692","NameAliasMer":"BRD-K62169556","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62176618","pert_iname":"BRD-K62176618","canonical_smiles":"COCC(=O)N1C[C@]2(CN(C2)S(C)(=O)=O)c2c([C@@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"UVZLBCWSISXCLY-INIZCTEOSA-N","NameAliasMer":"BRD-K62176618","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62177026","pert_iname":"BRD-K62177026","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)C1CCC1)C#Cc1cccc(F)c1","inchi_key":"KGLZMHKBWIWKBY-ZTCOLXNVSA-N","NameAliasMer":"BRD-K62177026","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62185604","pert_iname":"BRD-K62185604","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)NC[C@H](C)[C@H](CN(C)C2=O)OC)c1","inchi_key":"AZDABJQXNZGANX-KHYOSLBOSA-N","NameAliasMer":"BRD-K62185604","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62189562","pert_iname":"BRD-K62189562","canonical_smiles":"COCCNC(=O)c1cc2CN([C@H](CCO)c2c(n1)c3cccc(c3)c4cccc(OC)c4)S(=O)C(C)(C)C","inchi_key":"NSGNWJNYRBQKFH-ZFPLWWAGSA-N","NameAliasMer":"BRD-K62189562","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62191543","pert_iname":"BRD-K62191543","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)N3CCN(C)CC3)OCc4cnnn4CCCC1=O","inchi_key":"LMWGPKORGYIWNW-VVZHRXSXSA-N","NameAliasMer":"BRD-K62191543","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62199122","pert_iname":"BRD-K62199122","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)NC[C@@H]1C)NS(=O)(=O)c1cccc(Cl)c1","inchi_key":"PSXVKIUCJIMJLV-DMPWYTOCSA-N","NameAliasMer":"BRD-K62199122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62200616","pert_iname":"BRD-K62200616","canonical_smiles":"Fc1cccc(NC(=O)N2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(cc2)-c2cncnc2)c1","inchi_key":"LDBAZNWOVYQXEL-AERCQKQUSA-N","NameAliasMer":"BRD-K62200616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62209432","pert_iname":"BRD-K62209432","canonical_smiles":"CC(C)N(C[C@@H]1[C@@H]([C@@H](CO)N1S(C)(=O)=O)c1ccccc1)C(=O)CN(C)C","inchi_key":"KFSCSKZDNNPRDI-LMMKCTJWSA-N","NameAliasMer":"BRD-K62209432","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62213032","pert_iname":"BRD-K62213032","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)c1ccccc1","inchi_key":"YSDDRAAKFDNITG-XLNTUCKNSA-N","NameAliasMer":"BRD-K62213032","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62214276","pert_iname":"BRD-K62214276","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc3ncc(cc3C1=O)c4cccnc4","inchi_key":"BUQVOPHSTBMFAQ-IECBHUPTSA-N","NameAliasMer":"BRD-K62214276","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62214646","pert_iname":"BRD-K62214646","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4OCOc4c3)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C","inchi_key":"RXVPCSLMNQSOJP-UZEJHQAJSA-N","NameAliasMer":"BRD-K62214646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62219715","pert_iname":"BRD-K62219715","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(O)=O)O[C@H]2COc2ccc(NS(=O)(=O)c3ccccc3C)cc2C1=O","inchi_key":"RXPZKEATMSRBBD-QRFRQXIXSA-N","NameAliasMer":"BRD-K62219715","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62220055","pert_iname":"BRD-K62220055","canonical_smiles":"CN(C)Cc1cn(CC[C@@H]2CC[C@H](NC(=O)Cc3cccnc3)[C@@H](CO)O2)nn1","inchi_key":"NKPFHNDONDWVBL-GBESFXJTSA-N","NameAliasMer":"BRD-K62220055","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62222886","pert_iname":"BRD-K62222886","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"PXCLLIDWELYOMM-UETOGOEVSA-N","NameAliasMer":"BRD-K62222886","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62237490","pert_iname":"BRD-K62237490","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CCOCC1","inchi_key":"NPOMWXYRXNIYSA-PNLZDCPESA-N","NameAliasMer":"BRD-K62237490","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62242359","pert_iname":"BRD-K62242359","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)Cc3ccc(cc3)c4ccccc4)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"KRCYYDXJFSFYMC-OXYPMYLPSA-N","is_touchstone":0,"pubchem_cid":"44485233","NameAliasMer":"BRD-K62242359","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62263376","pert_iname":"BRD-K62263376","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1cccnc1","inchi_key":"GFTMAWDXPFZQQI-GIWBLDEGSA-N","NameAliasMer":"BRD-K62263376","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62265198","pert_iname":"BRD-K62265198","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1)c1ccccc1","inchi_key":"UIBIEJVTTJAUBZ-LCBFVJPYSA-N","NameAliasMer":"BRD-K62265198","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62283710","pert_iname":"BRD-K62283710","canonical_smiles":"CCCN(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO)c3cccc(F)c3","inchi_key":"BJNIKYIOOVPCTN-PMAPCBKXSA-N","is_touchstone":0,"pubchem_cid":"54618674","NameAliasMer":"BRD-K62283710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62290501","pert_iname":"BRD-K62290501","canonical_smiles":"COc1cccc(c1)-c1ccc2N[C@H](CO)[C@H]3CCN([C@H]3c2c1)S(=O)(=O)c1ccccc1C","inchi_key":"RRFOQXNARJTCOZ-YMVVMYQSSA-N","NameAliasMer":"BRD-K62290501","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62291994","pert_iname":"BRD-K62291994","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)S(=O)(=O)c3ccc(Cl)cc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"SCUKZOUPILQMLH-PUMORYBASA-N","is_touchstone":0,"pubchem_cid":"44617744","NameAliasMer":"BRD-K62291994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62299351","pert_iname":"BRD-K62299351","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cc(F)ccc2F)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"UVPONYOZSFJNDG-LTOPPJTRSA-N","NameAliasMer":"BRD-K62299351","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62300190","pert_iname":"BRD-K62300190","canonical_smiles":"Cc1c(CCOC(=O)c2ccc(N3CCOCC3)c(c2)[N+](=O)[O-])sc[n+]1CC#N","inchi_key":"HDENVIKTAIGNNY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"16196326","chembl_id":"CHEMBL1493155","molregno":917039,"PubChem_ID":16196326,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K62300190","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62307953","pert_iname":"BRD-K62307953","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)Nc3cccc(F)c3)O[C@@H]2COc2ccc(NS(=O)(=O)CC(F)(F)F)cc2C1=O","inchi_key":"JANDXLXOJLINPI-SLYNCCJLSA-N","NameAliasMer":"BRD-K62307953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62314156","pert_iname":"BRD-K62314156","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(OC)c3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C","inchi_key":"NFEVTECKVPPYCJ-OWOAZTCBSA-N","NameAliasMer":"BRD-K62314156","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62320150","pert_iname":"BRD-K62320150","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)[C@H](CN(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N)OC","inchi_key":"YDHXSWOLXDIZHC-KJYLGWKASA-N","NameAliasMer":"BRD-K62320150","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62337120","pert_iname":"BRD-K62337120","canonical_smiles":"COc1ccc(OC(=O)N(C)C[C@@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"FTPUTVYFFNSJIR-SYZUXVNWSA-N","NameAliasMer":"BRD-K62337120","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62342148","pert_iname":"BRD-K62342148","canonical_smiles":"COC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NS(=O)(=O)C)cc23)[C@H](CO)O1","inchi_key":"STSQWNRYWIJNCW-ILHHOCCXSA-N","NameAliasMer":"BRD-K62342148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62346407","pert_iname":"BRD-K62346407","canonical_smiles":"CCCC(=O)N1CC[C@@]2(CC1)CN[C@H](CO)c1c2c2ccc(OC)cc2n1C","inchi_key":"UFJVLZSNHFFKDT-QGZVFWFLSA-N","is_touchstone":0,"pubchem_cid":"60190336","NameAliasMer":"BRD-K62346407","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62357899","pert_iname":"BRD-K62357899","canonical_smiles":"CN(C)CC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@@H]12)C(=O)Nc1ccccc1F","inchi_key":"UHSGINZYOHEQBA-NXCFDTQHSA-N","NameAliasMer":"BRD-K62357899","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62358627","pert_iname":"BRD-K62358627","canonical_smiles":"COCC(=O)N(C[C@H]1N[C@H](CO)[C@H]1c1ccc(cc1)C1=CCCCC1)C(C)C","inchi_key":"MGAORVRFBDAGHY-XPNTWCBSSA-N","is_touchstone":0,"pubchem_cid":"54651702","NameAliasMer":"BRD-K62358627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62366931","pert_iname":"BRD-K62366931","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H](N2)[C@H]1C(=O)NCc1ccc(F)cc1","inchi_key":"NDSDOOPKNRYURC-SCPDWHHUSA-N","NameAliasMer":"BRD-K62366931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62368279","pert_iname":"BRD-K62368279","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@H]1[C@H]2CN(Cc3ccccn3)C[C@@H]1N2","inchi_key":"NGRUIDFBRMTHCY-UBRQYEGLSA-N","is_touchstone":0,"pubchem_cid":"60185012","NameAliasMer":"BRD-K62368279","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62372763","pert_iname":"BRD-K62372763","canonical_smiles":"CC(C)c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CC3)[C@@H](CO)O2)nn1","inchi_key":"TWVDNKQJDYICCW-IIAWOOMASA-N","NameAliasMer":"BRD-K62372763","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62374815","pert_iname":"BRD-K62374815","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC3CC3)CCCCN12)c1ccc(cc1)-c1cccnc1","inchi_key":"LPVOCHZCCVGHEL-RBZQAINGSA-N","is_touchstone":0,"pubchem_cid":"54667344","NameAliasMer":"BRD-K62374815","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62384871","pert_iname":"BRD-K62384871","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccn1)C[C@]31CCN(CC1)C(=O)c1ccccn1","inchi_key":"NEIMUKFKPQFHGR-RUZDIDTESA-N","NameAliasMer":"BRD-K62384871","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62395041","pert_iname":"BRD-K62395041","canonical_smiles":"CCC(=O)N1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]12)C(=O)N(C)C","inchi_key":"OMUHXYIQFYOIMG-SGLNWRHMSA-N","NameAliasMer":"BRD-K62395041","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62409349","pert_iname":"BRD-K62409349","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(CC3CCOCC3)C[C@@H]12","inchi_key":"HTOXPRASVGCNJV-YTCPBCGMSA-N","NameAliasMer":"BRD-K62409349","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62412498","pert_iname":"BRD-K62412498","canonical_smiles":"CCOC(=O)c1ccc(cc1)n2cccc2/C=C/3NC(=O)NC3=O","inchi_key":"WFXMVRXENNDAML-UVTDQMKNSA-N","is_touchstone":0,"pubchem_cid":"44142128","chembl_id":"CHEMBL1527792","molregno":951676,"PubChem_ID":44142128,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K62412498","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62415056","pert_iname":"BRD-K62415056","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CNCC(=O)N12)c1ccc(cc1)C1=CCCC1","inchi_key":"BAFUBLVGEUEBCN-BQFCYCMXSA-N","NameAliasMer":"BRD-K62415056","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62423074","pert_iname":"BRD-K62423074","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)c1ccc2OCOc2c1)-c1ccc(cc1)C#N","inchi_key":"KDZDGXJIHOWGHH-CLLDFNAGSA-N","NameAliasMer":"BRD-K62423074","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62427254","pert_iname":"BRD-K62427254","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc(O)c2)OCc3cn(CCCC1=O)nn3","inchi_key":"HYDPWGICXZADLJ-NJNPRVFISA-N","NameAliasMer":"BRD-K62427254","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62430643","pert_iname":"BRD-K62430643","canonical_smiles":"CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@H]2N1C(=O)c1cccnc1","inchi_key":"JLXJOKBWOBKOCH-BTOBFZAUSA-N","NameAliasMer":"BRD-K62430643","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62431786","pert_iname":"BRD-K62431786","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)Cc3ccncc3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"YBLKRDGTGIUFGT-FJRSXGRASA-N","NameAliasMer":"BRD-K62431786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62433344","pert_iname":"BRD-K62433344","canonical_smiles":"CCS(=O)(=O)N1CC[C@@]2(CC1)CN([C@H](CO)c1c2c2ccc(OC)cc2n1C)C(=O)c1cccc(F)c1","inchi_key":"VPMUVHDMQJJSFN-HSZRJFAPSA-N","NameAliasMer":"BRD-K62433344","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62436804","pert_iname":"BRD-K62436804","canonical_smiles":"COCCN(C[C@@H]1[C@@H]([C@@H](CO)N1C(=O)C1CCC1)c1ccccc1)C(C)=O","inchi_key":"OSQWNWVEMCGIBH-AQNXPRMDSA-N","NameAliasMer":"BRD-K62436804","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62442112","pert_iname":"BRD-K62442112","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O","inchi_key":"OBRGIGMGBKKHMR-JBYIUTFZSA-N","NameAliasMer":"BRD-K62442112","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62447749","pert_iname":"BRD-K62447749","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(c2)C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"QOPMKJNNAFOQDN-CBGDNZLLSA-N","NameAliasMer":"BRD-K62447749","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62450654","pert_iname":"BRD-K62450654","canonical_smiles":"CN1CCCCN2[C@H](CO)[C@@H]([C@H]2C1)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"DFXXWLCMZUFDSQ-YPAWHYETSA-N","NameAliasMer":"BRD-K62450654","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62455331","pert_iname":"BRD-K62455331","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]2N(C1)C(=O)Nc1cc(Cl)cc(Cl)c1","inchi_key":"IDLNHXHJUITYBI-WTGUMLROSA-N","NameAliasMer":"BRD-K62455331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62456065","pert_iname":"BRD-K62456065","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCc2cccc(F)c2)O[C@H]1CO","inchi_key":"ZNMNRMGCWQWZTD-HBFSDRIKSA-N","NameAliasMer":"BRD-K62456065","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62459624","pert_iname":"BRD-K62459624","canonical_smiles":"ClCC(=O)N=c1sccn1Cc2ccccc2Cl","inchi_key":"PYEWRVJBQXWXNV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2416356","NameAliasMer":"BRD-K62459624","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62462045","pert_iname":"BRD-K62462045","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc3cc(ccc3S1(=O)=O)c4ccccc4C","inchi_key":"RIEPFGYATXCXRE-LGVUCKNBSA-N","NameAliasMer":"BRD-K62462045","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62465706","pert_iname":"BRD-K62465706","canonical_smiles":"COCC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCc1ccc(Cl)cc1","inchi_key":"XHJSWNOOJCOHJI-JYJNAYRXSA-N","NameAliasMer":"BRD-K62465706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62466453","pert_iname":"BRD-K62466453","canonical_smiles":"CC(=O)c1ccccc1c2csc3ncnc(Sc4nnnn4C)c23","inchi_key":"ZKZSTXBCQNKWMX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142147","chembl_id":"CHEMBL1456711","molregno":880595,"PubChem_ID":44142147,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K62466453","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62472719","pert_iname":"BRD-K62472719","canonical_smiles":"OC[C@@H]1[C@H]([C@@H](C#N)N1C(=O)c1cccc(F)c1)c1ccc(cc1)C1=CCCC1","inchi_key":"RQWDDWOJEWOFIG-VSKRKVRLSA-N","is_touchstone":0,"pubchem_cid":"54651064","NameAliasMer":"BRD-K62472719","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62473229","pert_iname":"BRD-K62473229","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)CC[C@H]2N(C1)C(=O)c1ccccc1F","inchi_key":"NLZWENHPOORBAO-RZRCNZQPSA-N","is_touchstone":0,"pubchem_cid":"54657715","NameAliasMer":"BRD-K62473229","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62473389","pert_iname":"BRD-K62473389","canonical_smiles":"COc1ccc(CN2C[C@]3(CN(C3)C(C)=O)c3c([C@@H]2CO)n(C)c2cc(OC)ccc32)cc1","inchi_key":"KGEFONGMHZUKCP-QHCPKHFHSA-N","NameAliasMer":"BRD-K62473389","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62511324","pert_iname":"BRD-K62511324","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(CCC(F)(F)F)C[C@@H]12","inchi_key":"SUWVCNKGBWKVIR-SDHOMARFSA-N","is_touchstone":0,"pubchem_cid":"54668986","NameAliasMer":"BRD-K62511324","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62528537","pert_iname":"BRD-K62528537","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)OCc3cn(CCCC1=O)nn3","inchi_key":"VTXUSJLMEZRIOV-LLGFUMIMSA-N","NameAliasMer":"BRD-K62528537","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62536321","pert_iname":"BRD-K62536321","canonical_smiles":"CCCC(=O)N1C[C@]2(CN(C2)C(=O)NC(C)C)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO","inchi_key":"QJIONCXBIFUOGD-SFHVURJKSA-N","NameAliasMer":"BRD-K62536321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62558637","pert_iname":"BRD-K62558637","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"BKRQCUCZQROLSQ-IUKKYPGJSA-N","NameAliasMer":"BRD-K62558637","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62560708","pert_iname":"BRD-K62560708","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@H]2OCc3ccccc3-c4c(C(=O)N(C[C@@H]2C)[C@H](C)CO)n(C)c5ccccc45","inchi_key":"VHDWJFVGOVHSLC-QFWOEDSFSA-N","NameAliasMer":"BRD-K62560708","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62561943","pert_iname":"BRD-K62561943","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccnc(c2)N3CCOCC3)OCc4ccccc4-c5ccccc5C1=O","inchi_key":"IOQJCBWFRPGQBJ-QEGDFHJFSA-N","NameAliasMer":"BRD-K62561943","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62567808","pert_iname":"BRD-K62567808","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C)cc2)OCc3cnnn3CCCC1=O","inchi_key":"WGPDLCVCGOLGPE-MIZPHKNDSA-N","NameAliasMer":"BRD-K62567808","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62578746","pert_iname":"BRD-K62578746","canonical_smiles":"OC(C1CCN(CC1)C(S)=Nc1ccc(Cl)cc1)(c1ccccc1)c1ccccc1","inchi_key":"INFWJWCGXBZJEV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1261254","NameAliasMer":"BRD-K62578746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62590692","pert_iname":"BRD-K62590692","canonical_smiles":"COc1ccccc1C#Cc1ccc2N[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)S(=O)(=O)c1cn(C)cn1","inchi_key":"IXMYRMGVQVDYKV-SWHJIRTISA-N","NameAliasMer":"BRD-K62590692","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62590938","pert_iname":"BRD-K62590938","canonical_smiles":"CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"BBROUNWBLSFMDY-IPVFLDMMSA-N","NameAliasMer":"BRD-K62590938","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62595167","pert_iname":"BRD-K62595167","canonical_smiles":"CC(C)[C@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"RFSXMDVZFWHRJB-LFYAFONDSA-N","NameAliasMer":"BRD-K62595167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62599086","pert_iname":"BRD-K62599086","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc3ncc(cc3C1=O)c4cccc(C#N)c4","inchi_key":"ZNOUXTLFAUQIIE-KYTVRQNUSA-N","NameAliasMer":"BRD-K62599086","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62600822","pert_iname":"BRD-K62600822","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@H]12)S(=O)(=O)Cc1ccccc1","inchi_key":"TYDVUMQVQAFQQR-ULNSLHSMSA-N","NameAliasMer":"BRD-K62600822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62601469","pert_iname":"BRD-K62601469","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@@H]1C","inchi_key":"XLOJZIOISXYGBL-UZINWLIJSA-N","NameAliasMer":"BRD-K62601469","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62602051","pert_iname":"BRD-K62602051","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ncc(C#CCc4ccccc4)cc3C1=O","inchi_key":"FGMBKJAJBFHUEJ-SBZVUBOMSA-N","NameAliasMer":"BRD-K62602051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62624932","pert_iname":"BRD-K62624932","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc4cnnn4CCCC1=O","inchi_key":"PZGTZQIYRXDXGV-RNHFSVANSA-N","NameAliasMer":"BRD-K62624932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62625902","pert_iname":"BRD-K62625902","canonical_smiles":"OC[C@H]1N(C(=O)c2cccnc2)C2(CN(C(=O)Cc3ccccn3)C2)[C@H]1c1ccccc1","inchi_key":"WYNVVLFFXKOHGG-GGAORHGYSA-N","NameAliasMer":"BRD-K62625902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62628154","pert_iname":"BRD-K62628154","canonical_smiles":"CN1[C@H]2CC[C@H](CC(O)=O)O[C@H]2COc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","inchi_key":"HJRBVKTVNLVVPO-KPFFTGBYSA-N","NameAliasMer":"BRD-K62628154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62638625","pert_iname":"BRD-K62638625","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(O)=O)O[C@@H]2COc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","inchi_key":"HJRBVKTVNLVVPO-XKGZKEIXSA-N","NameAliasMer":"BRD-K62638625","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62657501","pert_iname":"BRD-K62657501","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccccn4)O[C@H]3CO)c2c1","inchi_key":"JZVGIVMTJSWJDH-WRGRXTPVSA-N","NameAliasMer":"BRD-K62657501","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62659735","pert_iname":"BRD-K62659735","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O","inchi_key":"YRAOJEGTHQJVGH-GYKHTSFTSA-N","is_touchstone":0,"pubchem_cid":"44490236","NameAliasMer":"BRD-K62659735","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62676049","pert_iname":"BRD-K62676049","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)c1cccnc1","inchi_key":"DILHJWACXDWAEF-XFAGBWLFSA-N","NameAliasMer":"BRD-K62676049","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62687522","pert_iname":"BRD-K62687522","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)CCN4CCOCC4)cc3C1=O","inchi_key":"VXKDMLCNRLNBMM-OREGWCPLSA-N","NameAliasMer":"BRD-K62687522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62689646","pert_iname":"BRD-K62689646","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cscn4)cc3C(=O)N2C)O1","inchi_key":"MBWHXZFHLNKYMT-AGHHOFFYSA-N","NameAliasMer":"BRD-K62689646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62695275","pert_iname":"BRD-K62695275","canonical_smiles":"Fc1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H]2CNC[C@H]1N2Cc1ccccn1","inchi_key":"TUZDOOWQTJFFFW-NUNAXRQHSA-N","NameAliasMer":"BRD-K62695275","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62697007","pert_iname":"BRD-K62697007","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2Cc1ccc2OCOc2c1)-c1cccc(c1)C#N","inchi_key":"XYLNJKDQZFYWCE-GNMGOMLTSA-N","NameAliasMer":"BRD-K62697007","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62702428","pert_iname":"BRD-K62702428","canonical_smiles":"C[C@@H](O)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)c1ccc2OCOc2c1","inchi_key":"UELXIDKHDZHDNE-PVLDIMPDSA-N","NameAliasMer":"BRD-K62702428","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62714403","pert_iname":"BRD-K62714403","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(C2)C(=O)C2CCCCC2)N1C(=O)c1cccnc1","inchi_key":"LLJZRPQVTFULKA-YADHBBJMSA-N","NameAliasMer":"BRD-K62714403","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62714735","pert_iname":"BRD-K62714735","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2","inchi_key":"HLSMAPUQSFTYPM-XIVBQZFQSA-N","NameAliasMer":"BRD-K62714735","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62716919","pert_iname":"BRD-K62716919","canonical_smiles":"CC(C)n1nc(Cc2cccc3ccccc23)c(C#N)c1N","inchi_key":"YKMWDVAUYOVPIK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24747154","chembl_id":"CHEMBL1878512","molregno":1219083,"PubChem_ID":24747154,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K62716919","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62717630","pert_iname":"BRD-K62717630","canonical_smiles":"COc1cccc(c1)C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)Cc1cccnc1","inchi_key":"CJSRFBOGAUFXII-ALTZYDRJSA-N","NameAliasMer":"BRD-K62717630","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62719675","pert_iname":"BRD-K62719675","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@H](C)Oc4ccc(NC(=O)c5ccncc5)cc4C1=O","inchi_key":"UHIMEEWAODCTDO-FRTDHOJOSA-N","is_touchstone":0,"pubchem_cid":"44487010","NameAliasMer":"BRD-K62719675","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62724755","pert_iname":"BRD-K62724755","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCCC2)C=C[C@H]1NC(=O)c1cccnc1","inchi_key":"VGDFEWNPUKUXSQ-OTWHNJEPSA-N","NameAliasMer":"BRD-K62724755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62726279","pert_iname":"BRD-K62726279","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CNCC(=O)N12)c1ccc(Br)cc1","inchi_key":"CPZPDKPINUWRBY-MDZLAQPJSA-N","NameAliasMer":"BRD-K62726279","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62732905","pert_iname":"BRD-K62732905","canonical_smiles":"Cc1nc(sc1C)N1[C@@H](CO)[C@@H]([C@@H]1C#N)c1ccccc1","inchi_key":"AVGQIEGBBUBHIP-SOUVJXGZSA-N","NameAliasMer":"BRD-K62732905","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62732912","pert_iname":"BRD-K62732912","canonical_smiles":"CN1CCN(CC1)C(=O)c1cc2CN([C@@H](CCO)c2c(n1)-c1cccc(c1)C1=CCCC1)[S@@](=O)C(C)(C)C","inchi_key":"VSPYGNDYHLSTDT-WTMVGVENSA-N","NameAliasMer":"BRD-K62732912","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62734359","pert_iname":"BRD-K62734359","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(c2)-c2ccncc2)O1","inchi_key":"IQZRHVPMCXNVFS-XPMOVWHWSA-N","NameAliasMer":"BRD-K62734359","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62744999","pert_iname":"BRD-K62744999","canonical_smiles":"CC(C)NC(=O)N1[C@H](CO)[C@@H]2[C@H]1CN(C)c1ccccc21","inchi_key":"QBCXEZHQPAEOAK-KFWWJZLASA-N","NameAliasMer":"BRD-K62744999","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62748060","pert_iname":"BRD-K62748060","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccc2OC)C[C@@H]1C","inchi_key":"ZMJDYVBEASXUEV-GNBJCERTSA-N","NameAliasMer":"BRD-K62748060","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62748479","pert_iname":"BRD-K62748479","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc3c(NC(=O)Nc4ccc(cc4)C(F)(F)F)cccc3C1=O","inchi_key":"KVTKEIYDKINGSH-KYTVRQNUSA-N","is_touchstone":0,"pubchem_cid":"44486180","NameAliasMer":"BRD-K62748479","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K63017287","pert_iname":"BRD-K63017287","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"ZWQRBFIYGZIGKO-IMIIHFCZSA-N","is_touchstone":0,"pubchem_cid":"44618293","NameAliasMer":"BRD-K63017287","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K63030439","pert_iname":"BRD-K63030439","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H](C#N)N1S(=O)(=O)c1ccc(F)cc1)c1ccccc1","inchi_key":"LIAUQGYQVCFFMZ-BRWVUGGUSA-N","NameAliasMer":"BRD-K63030439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63047641","pert_iname":"BRD-K63047641","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1ccccn1","inchi_key":"ICZJHRYDJKYLQD-GGUMNFRJSA-N","NameAliasMer":"BRD-K63047641","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63061929","pert_iname":"BRD-K63061929","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)Nc1ccccc1F)c1ccc(cc1)-c1cccnc1","inchi_key":"DYGXIGZWPPRTRB-WMTXJRDZSA-N","NameAliasMer":"BRD-K63061929","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63072081","pert_iname":"BRD-K63072081","canonical_smiles":"COc1ccc(CN2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCCN4CCCC4)CC[C@H]23)cc1","inchi_key":"JSQZMBUYZHIIMM-KELGSRBJSA-N","NameAliasMer":"BRD-K63072081","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K63811860","pert_iname":"BRD-K63811860","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Cc2ccccn2)CC[C@H]1NC(=O)Nc1ccc(Cl)cc1","inchi_key":"JTIOTWTUDVMQPE-VAMGGRTRSA-N","NameAliasMer":"BRD-K63811860","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K63860984","pert_iname":"BRD-K63860984","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@H]2COc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","inchi_key":"JZQJXXSKGFWMTL-IMBSVQIASA-N","NameAliasMer":"BRD-K63860984","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K63874400","pert_iname":"BRD-K63874400","canonical_smiles":"COc1ccc2c3c([C@H](CO)NC[C@]33CN(Cc4cc(on4)-c4ccccc4)C3)n(C)c2c1","inchi_key":"HTYMVBFWHRFNHK-NRFANRHFSA-N","is_touchstone":0,"pubchem_cid":"60187750","NameAliasMer":"BRD-K63874400","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63880531","pert_iname":"BRD-K63880531","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"LFSFSXVVLAKPPY-IXTDCBFRSA-N","NameAliasMer":"BRD-K63880531","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K63898109","pert_iname":"BRD-K63898109","canonical_smiles":"CC(C)NC(=O)N1[C@@H](CO)[C@@H]([C@@H]1C#N)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"GQNJFXBZXQABNJ-SLFFLAALSA-N","NameAliasMer":"BRD-K63898109","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K63903580","pert_iname":"BRD-K63903580","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)NC(C)C","inchi_key":"AEHXNEHGWHBDEN-UZINWLIJSA-N","is_touchstone":0,"pubchem_cid":"54631339","NameAliasMer":"BRD-K63903580","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63921140","pert_iname":"BRD-K63921140","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2OC[C@H](C)NC[C@H]1C","inchi_key":"ITUDOLAPOXZKHG-STSQHVNTSA-N","NameAliasMer":"BRD-K63921140","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63922933","pert_iname":"BRD-K63922933","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","inchi_key":"ZTKNNPSVJPUDLJ-JBACZVJFSA-N","NameAliasMer":"BRD-K63922933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63923428","pert_iname":"BRD-K63923428","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)Nc1ccc(F)cc1)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"UMFBOOTUKJSJFJ-LSQMVHIFSA-N","is_touchstone":0,"pubchem_cid":"60191087","NameAliasMer":"BRD-K63923428","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63926219","pert_iname":"BRD-K63926219","canonical_smiles":"COC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)NC4CCCC4)cc23)[C@H](CO)O1","inchi_key":"KXSIODNMTPRENB-PFSLXQJOSA-N","NameAliasMer":"BRD-K63926219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63933178","pert_iname":"BRD-K63933178","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]2N(C1)C(=O)Cc1ccccc1","inchi_key":"JKLIXGQQXOXZKK-ROXDYWFKSA-N","NameAliasMer":"BRD-K63933178","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K63944563","pert_iname":"BRD-K63944563","canonical_smiles":"CCc1cnc(s1)N1[C@@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)C1=CCCCC1","inchi_key":"DBVJKEGLTFFIFT-QHAWAJNXSA-N","is_touchstone":0,"pubchem_cid":"54650154","NameAliasMer":"BRD-K63944563","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63946052","pert_iname":"BRD-K63946052","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)CC(F)(F)F)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"YLVWKLWKMUPGPR-IXFSTUDKSA-N","NameAliasMer":"BRD-K63946052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63947305","pert_iname":"BRD-K63947305","canonical_smiles":"C/C=C/c1cnc2O[C@H](CN(C)C(=O)C3CCOCC3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"WESXQGCLCDUYEJ-BHKDKARYSA-N","NameAliasMer":"BRD-K63947305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63947990","pert_iname":"BRD-K63947990","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(cc2)C(F)(F)F)O1)c1ccccc1","inchi_key":"JNSFRWOELQVFNZ-OYQVZKCKSA-N","is_touchstone":0,"pubchem_cid":"54658327","NameAliasMer":"BRD-K63947990","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63948704","pert_iname":"BRD-K63948704","canonical_smiles":"C/C=C/c1ccc2c(O[C@H](CN(C)S(=O)(=O)c3ccc(F)cc3)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"PTEFBLKOTMQJFG-CVNGOIGYSA-N","NameAliasMer":"BRD-K63948704","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K63968737","pert_iname":"BRD-K63968737","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO","inchi_key":"OWPXWWCVMFAFIQ-SKPFHBQLSA-N","NameAliasMer":"BRD-K63968737","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63979920","pert_iname":"BRD-K63979920","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N(C[C@@H]2C)[C@@H](C)CO","inchi_key":"ZVGZXOHQIINXMB-IZVMNLJQSA-N","is_touchstone":0,"pubchem_cid":"44490830","NameAliasMer":"BRD-K63979920","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63987424","pert_iname":"BRD-K63987424","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]12","inchi_key":"YKBSBMDVZJDWJN-CGCKEFBRSA-N","NameAliasMer":"BRD-K63987424","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K64639565","pert_iname":"BRD-K64639565","canonical_smiles":"COc1ccccc1CN1[C@H]2CNC[C@@H]1[C@H]2c1ccc(cc1)-c1cccnc1","inchi_key":"FUVVHTHCAJYJCG-ACHVPNTGSA-N","NameAliasMer":"BRD-K64639565","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K64645183","pert_iname":"BRD-K64645183","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)Nc6ccc(cc6)C(F)(F)F)cc45","inchi_key":"HHNPVBFCYHNCMG-SYBYNBCQSA-N","NameAliasMer":"BRD-K64645183","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K64716493","pert_iname":"BRD-K64716493","canonical_smiles":"CCCC(=O)N1CC[C@@]2(CC1)CN[C@@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"SAXTURHULWJRBV-KRWDZBQOSA-N","NameAliasMer":"BRD-K64716493","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64716911","pert_iname":"BRD-K64716911","canonical_smiles":"COc1ccccc1C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C[C@H]12)C(=O)C1CCC1","inchi_key":"NRAVNVUUWRMRFK-STROYTFGSA-N","NameAliasMer":"BRD-K64716911","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64728664","pert_iname":"BRD-K64728664","canonical_smiles":"CC(C)C[C@@H]1COCc2cn(CCCC(=O)N1)nn2","inchi_key":"XXIIEYJRIARBIR-LLVKDONJSA-N","NameAliasMer":"BRD-K64728664","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K64751731","pert_iname":"BRD-K64751731","canonical_smiles":"COCC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)C1CCCCC1","inchi_key":"KDYLLPKCSGYBGM-GIWBLDEGSA-N","NameAliasMer":"BRD-K64751731","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K64780785","pert_iname":"BRD-K64780785","canonical_smiles":"CCc1ccc(cc1)c2nc(CSCC(=O)NC3CC3)c(C)o2","inchi_key":"SUCKTGWMLQGJGX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6622243","chembl_id":"CHEMBL1445134","molregno":869018,"PubChem_ID":6622243,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K64780785","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K64790987","pert_iname":"BRD-K64790987","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc4ccc(NS(=O)(=O)C)cc4CC1=O","inchi_key":"PFQWGWQENUDDJX-DVHCVUMVSA-N","NameAliasMer":"BRD-K64790987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64801282","pert_iname":"BRD-K64801282","canonical_smiles":"COc1ccccc1-c1cccc(c1)-c1nc(cc2CN([C@H](CCO)c12)[S@](=O)C(C)(C)C)C(=O)N1CCCCC1","inchi_key":"FUQOGNZPPRJWQM-KSTXALNGSA-N","NameAliasMer":"BRD-K64801282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64825005","pert_iname":"BRD-K64825005","canonical_smiles":"COc1cccc(CN(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@H]2C)[C@@H](C)CO)nn3)c1","inchi_key":"RQWMQWHENJCHFR-SELNLUPBSA-N","NameAliasMer":"BRD-K64825005","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K64860117","pert_iname":"BRD-K64860117","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"IMMALVOVYMCCKV-MSYCTHLASA-N","NameAliasMer":"BRD-K64860117","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64864583","pert_iname":"BRD-K64864583","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCOCC2)CC[C@@H]1NC(=O)c1ccccn1","inchi_key":"QWCXAENNPFGWBU-OFQRWUPVSA-N","is_touchstone":0,"pubchem_cid":"54638465","NameAliasMer":"BRD-K64864583","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64873832","pert_iname":"BRD-K64873832","canonical_smiles":"COc1ccc(CN2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCCN4CCCC4)CC[C@@H]23)cc1","inchi_key":"JSQZMBUYZHIIMM-XGAJZPNHSA-N","NameAliasMer":"BRD-K64873832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64877338","pert_iname":"BRD-K64877338","canonical_smiles":"O=C(N1CCc2ccccc2C1)C1=CC=CN2CCS(=O)(=O)N=C12","inchi_key":"WDHIPWBWCFZUAU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24239644","NameAliasMer":"BRD-K64877338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64881093","pert_iname":"BRD-K64881093","canonical_smiles":"CC(C)(C)S(=O)(=O)C(=Cc1cccn1S(=O)(=O)c1ccccc1)C#N","inchi_key":"NFSCUWRBWSSYFF-FOWTUZBSSA-N","is_touchstone":0,"pubchem_cid":"44607969","chembl_id":"CHEMBL1711185","molregno":1091916,"PubChem_ID":44607969,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K64881093","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64882872","pert_iname":"BRD-K64882872","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCC2)Oc3ncc(C#Cc4ccccn4)cc3C1=O","inchi_key":"CLQLHKYRPGBFMB-WOVHNISZSA-N","NameAliasMer":"BRD-K64882872","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K64892842","pert_iname":"BRD-K64892842","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@H]12)C(=O)Cc1cccnc1","inchi_key":"GUCNCJYSBNWKMH-GNCQTWIRSA-N","NameAliasMer":"BRD-K64892842","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K64900763","pert_iname":"BRD-K64900763","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"VGVIGMMHZQAXDN-IMWIBFENSA-N","NameAliasMer":"BRD-K64900763","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64920356","pert_iname":"BRD-K64920356","canonical_smiles":"CN1CCN(CC1)C(=O)c1cc2CN([C@@H](CCO)c2c(n1)-c1cccc(c1)-c1ccc(cc1)C#N)[S@@](=O)C(C)(C)C","inchi_key":"QBIQCDDCSMFVTJ-VELXTTODSA-N","NameAliasMer":"BRD-K64920356","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64922699","pert_iname":"BRD-K64922699","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)CCCC(=O)N(C)C[C@H]1O2)C#N","inchi_key":"QFSKOESEFSVCGT-JRGCBEDISA-N","NameAliasMer":"BRD-K64922699","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64930281","pert_iname":"BRD-K64930281","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc3cc(C#CC(C)(C)O)ccc3S1(=O)=O","inchi_key":"DFIFSWMEHHNDQD-RLSLOFABSA-N","NameAliasMer":"BRD-K64930281","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64937432","pert_iname":"BRD-K64937432","canonical_smiles":"CCC(=O)N1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]12)C(=O)NCc1ccc(F)cc1","inchi_key":"YUSKIZLEIJYDDG-ULDOEVFSSA-N","NameAliasMer":"BRD-K64937432","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64939621","pert_iname":"BRD-K64939621","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(C)C[C@@H]1C","inchi_key":"IMTXHMNNEPVREU-CKJXQJPGSA-N","NameAliasMer":"BRD-K64939621","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64951577","pert_iname":"BRD-K64951577","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C(=O)NC3CCCCC3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"STZYNHZFNFWBAK-SFOWLQBLSA-N","NameAliasMer":"BRD-K64951577","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64955433","pert_iname":"BRD-K64955433","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C","inchi_key":"ONZMGLOOFFOJCP-FSGGQHMVSA-N","NameAliasMer":"BRD-K64955433","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64968742","pert_iname":"BRD-K64968742","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"YWYDVFGOYOJBGO-QTDDQOEGSA-N","NameAliasMer":"BRD-K64968742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64970062","pert_iname":"BRD-K64970062","canonical_smiles":"Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(o2)[N+](=O)[O-])cc1C","inchi_key":"UKQWTRJZFLXIQL-VCHYOVAHSA-N","is_touchstone":0,"pubchem_cid":"6875690","chembl_id":"CHEMBL1552445","molregno":976329,"PubChem_ID":6875690,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K64970062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64976146","pert_iname":"BRD-K64976146","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N","inchi_key":"QGQQBUILFZGYME-NBPAUJCUSA-N","NameAliasMer":"BRD-K64976146","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64979116","pert_iname":"BRD-K64979116","canonical_smiles":"Fc1cccc2nc(SCC(=O)Nc3ccc4CCCc4c3)n(-c3ccccc3)c(=O)c12","inchi_key":"QOLRMNYRLYWJNF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44552569","chembl_id":"CHEMBL1357860","molregno":781744,"PubChem_ID":44552569,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K64979116","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64979177","pert_iname":"BRD-K64979177","canonical_smiles":"C[C@H](O)C#Cc1cnc2O[C@H](CN(C)C(=O)Cc3ccncc3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"XXZIILLLBOPLBY-GKAYAJSDSA-N","NameAliasMer":"BRD-K64979177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64984926","pert_iname":"BRD-K64984926","canonical_smiles":"COCC(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#CC1CC1","inchi_key":"KVDPTJOHHVUPNF-LQWHRVPQSA-N","NameAliasMer":"BRD-K64984926","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64985742","pert_iname":"BRD-K64985742","canonical_smiles":"COc1ccc(Cl)cc1NC(=S)NCCn2cc(Cl)cn2","inchi_key":"FUSMOQGKIBXPEK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"971629","NameAliasMer":"BRD-K64985742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64988800","pert_iname":"BRD-K64988800","canonical_smiles":"CCCNC(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"SWSDLRUKDZMMNR-URVUXULASA-N","NameAliasMer":"BRD-K64988800","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64997042","pert_iname":"BRD-K64997042","canonical_smiles":"COC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)NC4CCCC4)cc23)[C@H](CO)O1","inchi_key":"KXSIODNMTPRENB-BIJSTVTOSA-N","NameAliasMer":"BRD-K64997042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65000194","pert_iname":"BRD-K65000194","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](CN(C)Cc4ccc5OCOc5c4)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1","inchi_key":"NGRSXEMLDRQNMH-FNFPNEPISA-N","NameAliasMer":"BRD-K65000194","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65003634","pert_iname":"BRD-K65003634","canonical_smiles":"COc1ccccc1NC(=O)N1[C@H]2CNC[C@@H]1[C@@H]2c1ccc(cc1)-c1ccccc1C","inchi_key":"DPRLCGHMEHYIQS-FVRPBGSPSA-N","NameAliasMer":"BRD-K65003634","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65006048","pert_iname":"BRD-K65006048","canonical_smiles":"CC(C)NC(=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1cccnc1)C(=O)NC1Cc2ccccc2C1","inchi_key":"ICCQWUGLOPHNCE-PMERELPUSA-N","NameAliasMer":"BRD-K65006048","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65012833","pert_iname":"BRD-K65012833","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(cc2)C(F)(F)F)O1","inchi_key":"OUTWOBHUWTVFCP-HCXYKTFWSA-N","NameAliasMer":"BRD-K65012833","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65037509","pert_iname":"BRD-K65037509","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C1=O","inchi_key":"RTHCXGNRZPZERE-WIZGYELTSA-N","is_touchstone":0,"pubchem_cid":"44616386","NameAliasMer":"BRD-K65037509","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65044501","pert_iname":"BRD-K65044501","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1ccccc1C","inchi_key":"VTDJBBYBMAZGCD-LNWKWYTESA-N","NameAliasMer":"BRD-K65044501","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K65127260","pert_iname":"BRD-K65127260","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)NC[C@H]1C","inchi_key":"BIFUFKYMXIZDEA-VWKPWSFCSA-N","NameAliasMer":"BRD-K65127260","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K65138538","pert_iname":"BRD-K65138538","canonical_smiles":"O=C(C1CC1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1cncnc1","inchi_key":"SURRSBGQMWTHJI-PIIMJCKOSA-N","NameAliasMer":"BRD-K65138538","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K65160163","pert_iname":"BRD-K65160163","canonical_smiles":"CN(C)C(=O)[C@H]1N[C@@H]2[C@@H](Cn3c2ccc(-c2ccc(F)cc2)c3=O)[C@@H]1CO","inchi_key":"HRNJAQRGDGXKJI-ONIAQPFYSA-N","NameAliasMer":"BRD-K65160163","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K65242613","pert_iname":"BRD-K65242613","canonical_smiles":"COc1ccc(cc1OCC2CC2)C3=Nn4c(nnc4SC3)c5ccccc5Cl","inchi_key":"UEKKLXKPDPZNIT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142093","chembl_id":"CHEMBL560308","molregno":556517,"PubChem_ID":44142093,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K65242613","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K65257681","pert_iname":"BRD-K65257681","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C1=O","inchi_key":"VJMXJNGUWGEFKS-BVXAZASISA-N","NameAliasMer":"BRD-K65257681","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65257892","pert_iname":"BRD-K65257892","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(C)CC3)S(=O)(=O)c3ccc(C)cc3)n(C)c2c1","inchi_key":"SVRMGLGOVLSVPJ-QHCPKHFHSA-N","NameAliasMer":"BRD-K65257892","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65258912","pert_iname":"BRD-K65258912","canonical_smiles":"CCc1nc2sc3CCCCc3c2c(=O)n1NC(=O)CCl","inchi_key":"CUVDDEYCMGFIJT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2345373","chembl_id":"CHEMBL1528030","molregno":951914,"PubChem_ID":2345373,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K65258912","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65266817","pert_iname":"BRD-K65266817","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(C2)C(=O)Nc2ccccc2F)N1C(=O)CC1CC1","inchi_key":"WQLPCJKSKJLOJT-IRLDBZIGSA-N","NameAliasMer":"BRD-K65266817","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K65310032","pert_iname":"BRD-K65310032","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H]3O[C@@H](CC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"IJWLFSVDDGQQHF-LADVCJOISA-N","NameAliasMer":"BRD-K65310032","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65313110","pert_iname":"BRD-K65313110","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc3cc(C#CC4CC4)ccc3S1(=O)=O","inchi_key":"VIOYSSVCFLGZJY-RRQZXNHTSA-N","NameAliasMer":"BRD-K65313110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65315692","pert_iname":"BRD-K65315692","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)CC[C@H]2N(Cc2nccs2)C1","inchi_key":"AHHDCYRQXKKZQZ-WSZJRCBQSA-N","is_touchstone":0,"pubchem_cid":"54658855","NameAliasMer":"BRD-K65315692","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K65342895","pert_iname":"BRD-K65342895","canonical_smiles":"COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19","inchi_key":"NMHFAXRTWCWMAY-NPTJWLTHSA-N","is_touchstone":0,"pubchem_cid":"6731816","NameAliasMer":"BRD-K65342895","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65343560","pert_iname":"BRD-K65343560","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)NC1CCCC1","inchi_key":"VNKVSVFDGMBXSL-XPNTWCBSSA-N","NameAliasMer":"BRD-K65343560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65350890","pert_iname":"BRD-K65350890","canonical_smiles":"CO[C@H](CN(C)C(=O)c1ccc2OCOc2c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1","inchi_key":"QPCRGZWITIZHEP-SAHWJRBASA-N","NameAliasMer":"BRD-K65350890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65354878","pert_iname":"BRD-K65354878","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO","inchi_key":"IVUAVXPBXQRVFC-YZZKKUAISA-N","NameAliasMer":"BRD-K65354878","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65367823","pert_iname":"BRD-K65367823","canonical_smiles":"OC[C@H]1N[C@H](CNC(=O)C2CCCC2)[C@H]1c1ccccc1","inchi_key":"GKCBGAKXGFCFTF-BZUAXINKSA-N","NameAliasMer":"BRD-K65367823","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65368843","pert_iname":"BRD-K65368843","canonical_smiles":"OC[C@H]1O[C@@H](CC(O)=O)CC[C@@H]1NC(=O)c1ccncc1","inchi_key":"PLQUATFCVTZMJC-GRYCIOLGSA-N","NameAliasMer":"BRD-K65368843","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65373229","pert_iname":"BRD-K65373229","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)[C@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-RCUFNAHASA-N","is_touchstone":0,"pubchem_cid":"54649502","NameAliasMer":"BRD-K65373229","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K65385622","pert_iname":"BRD-K65385622","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)c1ccccc1F)-c1cccc(c1)C#N","inchi_key":"GUNIHDHNDNIIMI-AMDXRBSFSA-N","NameAliasMer":"BRD-K65385622","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65392546","pert_iname":"BRD-K65392546","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(Cc3ccccn3)CCCCN12)c1ccc(Br)cc1","inchi_key":"HJWSQNVGAXLPTC-HKBOAZHASA-N","NameAliasMer":"BRD-K65392546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65393151","pert_iname":"BRD-K65393151","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4ccncc4)C[C@]33CCN(CC3)C(=O)Cc3ccncc3)n(C)c2c1","inchi_key":"BTLNYNFZCBPODF-MHZLTWQESA-N","NameAliasMer":"BRD-K65393151","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65395273","pert_iname":"BRD-K65395273","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NCCc2ccncc2)O[C@@H]1CO","inchi_key":"SKMIIEGWSYGYOW-HMXCVIKNSA-N","NameAliasMer":"BRD-K65395273","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65395967","pert_iname":"BRD-K65395967","canonical_smiles":"O=C(Nc1ccc2OCOc2c1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1ccc(cc1)C#N","inchi_key":"BIEAKEAKNXDGCH-BSRHZMJTSA-N","NameAliasMer":"BRD-K65395967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65402741","pert_iname":"BRD-K65402741","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)C(=O)C1CCC1","inchi_key":"CAIRMNGGSRXYSX-JKHIJQBDSA-N","NameAliasMer":"BRD-K65402741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65404805","pert_iname":"BRD-K65404805","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"WIYHORLWMFSPCL-WDCHQWTNSA-N","is_touchstone":0,"pubchem_cid":"44607850","NameAliasMer":"BRD-K65404805","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65409714","pert_iname":"BRD-K65409714","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"MNWVVWQDNRNIMM-UMEGOILYSA-N","NameAliasMer":"BRD-K65409714","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65411918","pert_iname":"BRD-K65411918","canonical_smiles":"N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O","inchi_key":"ZHSOTLOTTDYIIK-ZDUSSCGKSA-N","is_touchstone":0,"pubchem_cid":"92859","NameAliasMer":"BRD-K65411918","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65416438","pert_iname":"BRD-K65416438","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@H]1[C@@H]2CNC[C@H]1N2Cc1ccccn1","inchi_key":"PMAQFXFJPMEQHW-QEIWAGNOSA-N","NameAliasMer":"BRD-K65416438","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65416492","pert_iname":"BRD-K65416492","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c4c(C(=O)N(C[C@H]2C)[C@@H](C)CO)n(C)c5ccccc45)c1","inchi_key":"FNKQMQRSMOAQIH-HFZPWKHCSA-N","NameAliasMer":"BRD-K65416492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65418120","pert_iname":"BRD-K65418120","canonical_smiles":"CCCNC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@H]12","inchi_key":"WWAGOAOIMIOBRQ-ZSXJVMONSA-N","NameAliasMer":"BRD-K65418120","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65426421","pert_iname":"BRD-K65426421","canonical_smiles":"CS(=O)(=O)N1CC2(C1)[C@H]([C@@H](CO)N2Cc1ccccn1)c1ccccc1","inchi_key":"IPQTYSHCBLFVQU-MSOLQXFVSA-N","is_touchstone":0,"pubchem_cid":"60189964","NameAliasMer":"BRD-K65426421","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65437607","pert_iname":"BRD-K65437607","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO","inchi_key":"JXWMWOXWMMUZLT-DMTNHVFBSA-N","NameAliasMer":"BRD-K65437607","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65455015","pert_iname":"BRD-K65455015","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)CCCN(C)C)cc3C1=O","inchi_key":"XJDNFUDAKLJUOC-BESNRVDSSA-N","is_touchstone":0,"pubchem_cid":"44496000","NameAliasMer":"BRD-K65455015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65456352","pert_iname":"BRD-K65456352","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCCc4ccccc4)O[C@@H]3CO)c2c1","inchi_key":"TVZJESBMTOHXDE-GUBFDYSESA-N","NameAliasMer":"BRD-K65456352","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65461993","pert_iname":"BRD-K65461993","canonical_smiles":"CNC[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO)c3ccc(C#N)cc3","inchi_key":"IKCZEPNERFQPIU-GCKMJXCFSA-N","NameAliasMer":"BRD-K65461993","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65464785","pert_iname":"BRD-K65464785","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCn3cc(CN4[C@@H](COCC4=O)c5ccccc5)nn3","inchi_key":"QMNQBMRSCSNRSD-VMPREFPWSA-N","is_touchstone":0,"pubchem_cid":"25047668","NameAliasMer":"BRD-K65464785","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65466135","pert_iname":"BRD-K65466135","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)c3ccccc3)OCc4cnnn4CCCC1=O","inchi_key":"YAZCQYURBLEIHO-MRJKTFCFSA-N","NameAliasMer":"BRD-K65466135","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65470727","pert_iname":"BRD-K65470727","canonical_smiles":"CO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"SBBAPVWHPDIFCH-DBXWQHBBSA-N","NameAliasMer":"BRD-K65470727","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65481562","pert_iname":"BRD-K65481562","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@@H]1[C@@H](CO)N([C@@H]1C#N)C(=O)CN(C)C","inchi_key":"IQHJIJSRQPJLPZ-KNKQGSTJSA-N","NameAliasMer":"BRD-K65481562","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65482654","pert_iname":"BRD-K65482654","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)NC3Cc4ccccc4C3)CC[C@H]2N(C1)C(=O)Cc1ccccc1","inchi_key":"JKLIXGQQXOXZKK-QUMGSSFMSA-N","NameAliasMer":"BRD-K65482654","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65485797","pert_iname":"BRD-K65485797","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc3OCOc3c2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)Nc6ccccc6F)cc45","inchi_key":"QUTKLMAKSFRFCA-PNCJJDQKSA-N","NameAliasMer":"BRD-K65485797","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65494396","pert_iname":"BRD-K65494396","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"SSDPHNXAXFTDFA-CBUCOWSNSA-N","is_touchstone":0,"pubchem_cid":"54615933","NameAliasMer":"BRD-K65494396","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65504774","pert_iname":"BRD-K65504774","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCOCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccccc5F)cc34","inchi_key":"RREKHFLFIWGNNG-IGSZLMQBSA-N","NameAliasMer":"BRD-K65504774","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65506786","pert_iname":"BRD-K65506786","canonical_smiles":"CC(C)NC(=O)N1[C@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)C#CC1CCCCC1","inchi_key":"FHQNTJUBGIRGFL-YPAWHYETSA-N","NameAliasMer":"BRD-K65506786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65514600","pert_iname":"BRD-K65514600","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"VCGJBQKPAYQRQW-IILZIBOQSA-N","is_touchstone":0,"pubchem_cid":"44503376","NameAliasMer":"BRD-K65514600","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65517548","pert_iname":"BRD-K65517548","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@H](C)N(C)C[C@H]1C","inchi_key":"AKULYVRZEMKLJR-VBURHUQHSA-N","NameAliasMer":"BRD-K65517548","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65526065","pert_iname":"BRD-K65526065","canonical_smiles":"CS(=O)(=O)N1C[C@H]2[C@@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"ZSUKBHXIWPHONU-ONTIZHBOSA-N","is_touchstone":0,"pubchem_cid":"60191411","NameAliasMer":"BRD-K65526065","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65529687","pert_iname":"BRD-K65529687","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"HVNBSBCCDAKDPU-WATLYSKOSA-N","NameAliasMer":"BRD-K65529687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65536202","pert_iname":"BRD-K65536202","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4c(cccc4C1=O)N(C)C","inchi_key":"QJCPDZQSNHMPQE-RLPNJSHFSA-N","NameAliasMer":"BRD-K65536202","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65540587","pert_iname":"BRD-K65540587","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)Nc3ccccc3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"GBDHSNMZLIRBLK-UBRKHCEVSA-N","NameAliasMer":"BRD-K65540587","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65541951","pert_iname":"BRD-K65541951","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@H]2N([C@H]1C(=O)NCC(F)(F)F)C(=O)C1CC1","inchi_key":"HYHGLNWEXAHCEQ-HKCMKHECSA-N","NameAliasMer":"BRD-K65541951","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65548588","pert_iname":"BRD-K65548588","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc3ccccc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"QVHCTLOUCAXGOY-WZOHSFFVSA-N","NameAliasMer":"BRD-K65548588","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65561930","pert_iname":"BRD-K65561930","canonical_smiles":"CCCNC(=O)N1CC2(C1)[C@H]([C@@H](CO)N2C(=O)c1ccncc1)c1ccccc1","inchi_key":"BPXDWACVEOBODR-MOPGFXCFSA-N","NameAliasMer":"BRD-K65561930","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65567503","pert_iname":"BRD-K65567503","canonical_smiles":"COc1ccccc1CN1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1cccnc1","inchi_key":"USAGOPRSHTYZNS-FIDNPTQWSA-N","is_touchstone":0,"pubchem_cid":"60185388","NameAliasMer":"BRD-K65567503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65568947","pert_iname":"BRD-K65568947","canonical_smiles":"COc1ccc(C[C@@H]2CCc3cnnn3COC[C@@H](NC2=O)c2ccccc2)cc1","inchi_key":"RPEPJDZJYGGDNL-SIKLNZKXSA-N","NameAliasMer":"BRD-K65568947","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65572849","pert_iname":"BRD-K65572849","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","inchi_key":"DZASKTSCZMWXLR-ZPCULFKHSA-N","is_touchstone":0,"pubchem_cid":"44490381","NameAliasMer":"BRD-K65572849","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65598260","pert_iname":"BRD-K65598260","canonical_smiles":"CN1[C@@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)-c1cccc(F)c1)C(=O)Cc1cccnc1","inchi_key":"GPKOVPMMPCOHRN-LJGDZFJRSA-N","NameAliasMer":"BRD-K65598260","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65598823","pert_iname":"BRD-K65598823","canonical_smiles":"CC(C)C#Cc1cnc2O[C@H](CN(C)C(=O)c3cccnc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"YBQMRNJYNXSOKR-YCRNBWNJSA-N","NameAliasMer":"BRD-K65598823","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65603160","pert_iname":"BRD-K65603160","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"LYYREMJMDQKNES-WQCNXYOZSA-N","NameAliasMer":"BRD-K65603160","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65608865","pert_iname":"BRD-K65608865","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCN2CCCCC2)C=C[C@H]1NC(=O)c1cccnc1","inchi_key":"VGDFEWNPUKUXSQ-QRVBRYPASA-N","NameAliasMer":"BRD-K65608865","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65611481","pert_iname":"BRD-K65611481","canonical_smiles":"COCC#Cc1ccc2c(O[C@@H](CN(C)C(=O)c3ccccc3F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"KBQBGAWQEUXRRY-JXQFQVJHSA-N","NameAliasMer":"BRD-K65611481","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65617817","pert_iname":"BRD-K65617817","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@@H](CO)N([C@H]1CN(C)C(=O)NC1CCCC1)C(C)=O","inchi_key":"HQXBDHRGIAAEDE-CLUXDEMPSA-N","NameAliasMer":"BRD-K65617817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65617968","pert_iname":"BRD-K65617968","canonical_smiles":"COCC(=O)N1CC[C@@H]2[C@H]1c1cc(ccc1N(C)[C@@H]2CO)-c1ccc(F)cc1","inchi_key":"OWZWTDQWRCAHMI-WEYGHZABSA-N","NameAliasMer":"BRD-K65617968","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65633533","pert_iname":"BRD-K65633533","canonical_smiles":"COCC(=O)N1[C@@H](CO)[C@@H]2[C@H]1CNc1ccccc21","inchi_key":"XWXBNJNOOSAFDW-DYEKYZERSA-N","NameAliasMer":"BRD-K65633533","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65655554","pert_iname":"BRD-K65655554","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)C1CCOCC1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"POYXIPLFSJWUBD-OFTBERMSSA-N","NameAliasMer":"BRD-K65655554","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65657366","pert_iname":"BRD-K65657366","canonical_smiles":"Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@H]12","inchi_key":"JLFHHDVKVXKGLO-PABCKOPISA-N","is_touchstone":0,"pubchem_cid":"54658042","chembl_id":"CHEMBL2357204","molregno":1534393,"PubChem_ID":54658042,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K65657366","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65677539","pert_iname":"BRD-K65677539","canonical_smiles":"COc1cccc(c1)C#Cc1ccc2N(C)[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)c1ccccc1F","inchi_key":"ZIHNQNZFMFWGSA-LBNPDIFZSA-N","NameAliasMer":"BRD-K65677539","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65708449","pert_iname":"BRD-K65708449","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"CFEPXBTYRQWTEY-DNVFCKCGSA-N","NameAliasMer":"BRD-K65708449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65715788","pert_iname":"BRD-K65715788","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)CCN4CCOCC4)cc3C1=O","inchi_key":"MBYSPZBDJUJKKO-PHVLTXCSSA-N","NameAliasMer":"BRD-K65715788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65716211","pert_iname":"BRD-K65716211","canonical_smiles":"COCC(=O)NC[C@H]1[C@@H]([C@@H](CO)N1C(=O)C1CC1)c1ccc(cc1)C1=CCCC1","inchi_key":"QFILKHAMRPHMJJ-VWPQPMDRSA-N","NameAliasMer":"BRD-K65716211","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65729053","pert_iname":"BRD-K65729053","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]([C@@H]1C(O)=O)N2C(=O)Nc1cc(F)ccc1F","inchi_key":"VFFJPMQBAVMOHZ-JWOSDPRPSA-N","NameAliasMer":"BRD-K65729053","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65730939","pert_iname":"BRD-K65730939","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4cc(F)ccc4F)O[C@H]3CO)c2c1","inchi_key":"IELDZLYSVNRCSJ-KHNCNGADSA-N","NameAliasMer":"BRD-K65730939","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K65738831","pert_iname":"BRD-K65738831","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CN(CC4CCOCC4)C3)C(=O)c3ccc(F)cc3)n(C)c2c1","inchi_key":"YGYSTBHWEFBZQP-RUZDIDTESA-N","NameAliasMer":"BRD-K65738831","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K65988431","pert_iname":"BRD-K65988431","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@@H]2N(C1)S(=O)(=O)c1cccc(Cl)c1","inchi_key":"WUWHFUUUQPRUMO-IZZBFERCSA-N","NameAliasMer":"BRD-K65988431","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K65999663","pert_iname":"BRD-K65999663","canonical_smiles":"CNC[C@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"LZCYHHOYYPSMEH-FUHIMQAGSA-N","NameAliasMer":"BRD-K65999663","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K66046647","pert_iname":"BRD-K66046647","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(C1)C(=O)c1ccccc1F)C(=O)Nc1ccc(F)cc1","inchi_key":"ZECSINWKGOCVAW-XMMPIXPASA-N","NameAliasMer":"BRD-K66046647","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K66186977","pert_iname":"BRD-K66186977","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3cccnc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"PJEXWGOYWCOKCP-RLSLOFABSA-N","NameAliasMer":"BRD-K66186977","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66187495","pert_iname":"BRD-K66187495","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C)C[C@]33CN(CC4CC4)C3)n(C)c2c1","inchi_key":"PFNDYBSFPBFGAZ-GOSISDBHSA-N","NameAliasMer":"BRD-K66187495","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K66271478","pert_iname":"BRD-K66271478","canonical_smiles":"CCN(C[C@@H]1N[C@@H](CO)[C@H]1c1ccc(cc1)C=CC)C(=O)CN1CCOCC1","inchi_key":"NYIRBEWLHVXNKD-XQSGKZBLSA-N","NameAliasMer":"BRD-K66271478","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K66340791","pert_iname":"BRD-K66340791","canonical_smiles":"COCC(=O)N1CC[C@@]2(CC1)CN(Cc1cc(F)ccc1F)[C@H](CO)c1c2c2ccc(OC)cc2n1C","inchi_key":"CEMVEAYQMYWLTK-XMMPIXPASA-N","NameAliasMer":"BRD-K66340791","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K66363099","pert_iname":"BRD-K66363099","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)OCc3cnnn3CCCC1=O","inchi_key":"NJZPXWDDBMYIMJ-WFXMLNOXSA-N","NameAliasMer":"BRD-K66363099","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K66413861","pert_iname":"BRD-K66413861","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCC4CC4)O[C@H]3CO)c2c1","inchi_key":"YSCGDHRCRJHNHR-PZFZOXMESA-N","NameAliasMer":"BRD-K66413861","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K66448556","pert_iname":"BRD-K66448556","canonical_smiles":"Fc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1ccccc1Cl","inchi_key":"JMXMKJYVWONUML-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44460135","chembl_id":"CHEMBL1270607","molregno":709851,"PubChem_ID":44460135,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K66448556","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K66499109","pert_iname":"BRD-K66499109","canonical_smiles":"COc1cccc(NC(=O)N2CC3(C2)[C@@H]([C@H](CO)N3C(C)=O)c2ccccc2)c1","inchi_key":"BMFQPRSVJKABNP-VQTJNVASSA-N","NameAliasMer":"BRD-K66499109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66521855","pert_iname":"BRD-K66521855","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1cccc(c1)-c1nc(cc2CN([C@@H](CCO)c12)[S@@](=O)C(C)(C)C)C(=O)N1CCN(C)CC1","inchi_key":"JAGKHPQTGSVHMY-RGLUPAHUSA-N","NameAliasMer":"BRD-K66521855","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66533845","pert_iname":"BRD-K66533845","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"OOHQDHOXZWVAAU-MFEFFIJZSA-N","NameAliasMer":"BRD-K66533845","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K66551929","pert_iname":"BRD-K66551929","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)Cc1ccncc1)c1ccc(Br)cc1","inchi_key":"OJCJNUJOIVBJQI-SQGPQFPESA-N","NameAliasMer":"BRD-K66551929","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K66559265","pert_iname":"BRD-K66559265","canonical_smiles":"CNC[C@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"VMUIUYUBOUUZSN-GSHUGGBRSA-N","NameAliasMer":"BRD-K66559265","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K66573697","pert_iname":"BRD-K66573697","canonical_smiles":"CCCC#Cc1ccc2c(O[C@@H](CN(C)CC3CCOCC3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"YPWSXDREONXLFW-BKSPAHHJSA-N","NameAliasMer":"BRD-K66573697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66581298","pert_iname":"BRD-K66581298","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc3ncc(C#Cc4cccnc4)cc3C1=O","inchi_key":"XTWZIVUPDNYJMX-BUEREQSYSA-N","is_touchstone":0,"pubchem_cid":"54620121","NameAliasMer":"BRD-K66581298","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66586010","pert_iname":"BRD-K66586010","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO","inchi_key":"SFUGSXPFEQWGAS-QNBZCSHPSA-N","NameAliasMer":"BRD-K66586010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66598898","pert_iname":"BRD-K66598898","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)CCCN(C)C)cc3C1=O","inchi_key":"XJDNFUDAKLJUOC-NIWNGRQCSA-N","is_touchstone":0,"pubchem_cid":"44494563","NameAliasMer":"BRD-K66598898","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66599765","pert_iname":"BRD-K66599765","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N(C[C@@H]2C)[C@H](C)CO)c1","inchi_key":"UFPGTWMRZCUHBI-XXAUWVGASA-N","NameAliasMer":"BRD-K66599765","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66602457","pert_iname":"BRD-K66602457","canonical_smiles":"CCCN1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]12)C(=O)N[C@H](C)c1ccccc1","inchi_key":"FDXOBPCLNSDZHU-MQWSOPDOSA-N","NameAliasMer":"BRD-K66602457","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K66618978","pert_iname":"BRD-K66618978","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@@H](CO)O1)c5ccccc5","inchi_key":"ISBRQPNQXSURAN-VRTJCWFZSA-N","NameAliasMer":"BRD-K66618978","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66621600","pert_iname":"BRD-K66621600","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2Cc1ccc2OCOc2c1)C#Cc1ccc(F)cc1","inchi_key":"PDJAAYZWMZIDIM-DLNIMUOOSA-N","NameAliasMer":"BRD-K66621600","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66626628","pert_iname":"BRD-K66626628","canonical_smiles":"COc1cccc(c1)-c1ccc2N(C)[C@@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)c1ccc2OCOc2c1","inchi_key":"ZSJKMADIWCANIW-DDZLNHKNSA-N","NameAliasMer":"BRD-K66626628","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66632266","pert_iname":"BRD-K66632266","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)C[C@@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)c1ccccc1","inchi_key":"PPQNLGLVWDESKN-ALNDXVPUSA-N","NameAliasMer":"BRD-K66632266","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66633149","pert_iname":"BRD-K66633149","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccnc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"JEKWQBVWBTUQQJ-VPYPWEPUSA-N","NameAliasMer":"BRD-K66633149","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66634822","pert_iname":"BRD-K66634822","canonical_smiles":"Clc1ccc(cc1)S(=O)(=O)N[C@H]1CCCC[C@@H]1N1CCOCC1","inchi_key":"AYQCZQKMGKDZPS-HOTGVXAUSA-N","is_touchstone":0,"pubchem_cid":"1167615","NameAliasMer":"BRD-K66634822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66640841","pert_iname":"BRD-K66640841","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1O[C@@H](CO)[C@@H](NC(=O)Nc2c(C)noc2C)C=C1","inchi_key":"IXKFMJFBYVYICU-PMPSAXMXSA-N","NameAliasMer":"BRD-K66640841","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66641352","pert_iname":"BRD-K66641352","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](OC)[C@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"KBGVHZBKJITMSF-PIXNORKHSA-N","NameAliasMer":"BRD-K66641352","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66642908","pert_iname":"BRD-K66642908","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@H](CO)N([C@@H]1C#N)C(=O)CN1CCOCC1","inchi_key":"KJLVFPZXKUGLPF-XAAJGVHKSA-N","NameAliasMer":"BRD-K66642908","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66643665","pert_iname":"BRD-K66643665","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"JEEWDARUSPNTGW-KUXNCQQFSA-N","NameAliasMer":"BRD-K66643665","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66646581","pert_iname":"BRD-K66646581","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)[C@@H](CO)O1)c5ccccc5","inchi_key":"SUQCIPRCFCPKOO-WIHQZPQOSA-N","NameAliasMer":"BRD-K66646581","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66658536","pert_iname":"BRD-K66658536","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4ccccc4OC)C[C@]33CN(C)C3)n(C)c2c1","inchi_key":"WYGDYSSFKWJKCK-NRFANRHFSA-N","is_touchstone":0,"pubchem_cid":"60189690","NameAliasMer":"BRD-K66658536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66670355","pert_iname":"BRD-K66670355","canonical_smiles":"C[C@@H]1CCn2cc(COC[C@@H](Cc3ccccc3)NC1=O)nn2","inchi_key":"KNXCXNPVRYAHOS-UKRRQHHQSA-N","NameAliasMer":"BRD-K66670355","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66681850","pert_iname":"BRD-K66681850","canonical_smiles":"CNC[C@@H]1Oc2c(NS(=O)(=O)c3ccc(OC)cc3)cccc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"QOQOLXTVYWSIIG-ZOCZFRKYSA-N","NameAliasMer":"BRD-K66681850","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66686673","pert_iname":"BRD-K66686673","canonical_smiles":"COc1ccc(cc1Cl)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C#N)C(C)(C)C","inchi_key":"ZTFQTNQZXWLZHY-URLQWDBASA-N","is_touchstone":0,"pubchem_cid":"46916205","chembl_id":"CHEMBL1491377","molregno":915261,"PubChem_ID":46916205,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K66686673","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66687431","pert_iname":"BRD-K66687431","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)c1cccnc1","inchi_key":"DILHJWACXDWAEF-YTZAWJCFSA-N","NameAliasMer":"BRD-K66687431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66689236","pert_iname":"BRD-K66689236","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NC2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccccc5F)cc34","inchi_key":"GAKFIKLLFOVZGV-DCCOOJGFSA-N","NameAliasMer":"BRD-K66689236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66694259","pert_iname":"BRD-K66694259","canonical_smiles":"CC(=O)N1[C@H](CO)[C@@H](c2ccc(cc2)-c2ccc(cc2)C#N)C11CN(C1)C(=O)C1CC1","inchi_key":"QRUIMFSAEGDYOH-DHIUTWEWSA-N","NameAliasMer":"BRD-K66694259","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66698705","pert_iname":"BRD-K66698705","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)Oc4cc(C#Cc5ccncc5)ccc4S1(=O)=O","inchi_key":"OYKBHWDUAQJSNT-BALWLHIASA-N","NameAliasMer":"BRD-K66698705","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66703091","pert_iname":"BRD-K66703091","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc3ncc(C#Cc4cccnc4)cc3C1=O","inchi_key":"XTWZIVUPDNYJMX-IZVMNLJQSA-N","is_touchstone":0,"pubchem_cid":"46903562","chembl_id":"CHEMBL2137025","molregno":1408976,"PubChem_ID":46903562,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K66703091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66710853","pert_iname":"BRD-K66710853","canonical_smiles":"COc1cccc(NC(=O)N2CC3(C2)[C@H]([C@@H](CO)N3C(C)=O)c2ccccc2)c1","inchi_key":"BMFQPRSVJKABNP-UXHICEINSA-N","NameAliasMer":"BRD-K66710853","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66714409","pert_iname":"BRD-K66714409","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccc2OCOc2c1","inchi_key":"UZJARJIYRQCXCT-RPPIVITFSA-N","NameAliasMer":"BRD-K66714409","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66729212","pert_iname":"BRD-K66729212","canonical_smiles":"OC[C@@H]1[C@H]([C@H](C#N)N1S(=O)(=O)c1ccccc1)c1ccc(cc1)C1=CCCCC1","inchi_key":"POAXSVANNSAIAV-ZRBLBEILSA-N","NameAliasMer":"BRD-K66729212","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66729666","pert_iname":"BRD-K66729666","canonical_smiles":"COc1ccc(C[C@H]2CCc3cnnn3COC[C@H](CC(C)C)NC2=O)cc1","inchi_key":"ICBLCJRQBGPVQK-MSOLQXFVSA-N","NameAliasMer":"BRD-K66729666","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66732164","pert_iname":"BRD-K66732164","canonical_smiles":"COc1ccc2c3c([C@H](CO)NC[C@]33CCN(Cc4ccc(Cl)cc4)CC3)n(C)c2c1","inchi_key":"MPBINKULMNZBIT-NRFANRHFSA-N","is_touchstone":0,"pubchem_cid":"60190448","chembl_id":"CHEMBL3561167","molregno":1942918,"PubChem_ID":60190448,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K66732164","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66732564","pert_iname":"BRD-K66732564","canonical_smiles":"COc1ccccc1NC(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)Nc4ccc5COCc5c4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"XZXFEFKMJGRIPH-ZSOKXDGFSA-N","NameAliasMer":"BRD-K66732564","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66740714","pert_iname":"BRD-K66740714","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)N3CCOCC3)O[C@H]2COc2ccc(NS(C)(=O)=O)cc2C1=O","inchi_key":"VPEDYPFQYJVQKE-WDYCEAGBSA-N","NameAliasMer":"BRD-K66740714","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66750772","pert_iname":"BRD-K66750772","canonical_smiles":"COc1cccc(c1)C(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)c2ccc(F)cc2)c2ccccc12","inchi_key":"DMZOAGGJCGYILZ-KMDXXIMOSA-N","NameAliasMer":"BRD-K66750772","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66755238","pert_iname":"BRD-K66755238","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(C)C[C@@H]1C","inchi_key":"CFNBOAHXJHVCOD-QQMNAOGKSA-N","NameAliasMer":"BRD-K66755238","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66757073","pert_iname":"BRD-K66757073","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(C1)C(=O)Nc1cccc(F)c1)C(=O)NC1CCCC1","inchi_key":"ANRYTLFYRFEVIA-HSZRJFAPSA-N","NameAliasMer":"BRD-K66757073","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66757832","pert_iname":"BRD-K66757832","canonical_smiles":"C[C@H](NC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Cc4ccncc4)cc23)[C@@H](CO)O1)c5ccccc5","inchi_key":"XWECZACFMCVSEP-VFSPHUKHSA-N","NameAliasMer":"BRD-K66757832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66761585","pert_iname":"BRD-K66761585","canonical_smiles":"COCC(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#CC1CC1","inchi_key":"KVDPTJOHHVUPNF-BBTUJRGHSA-N","NameAliasMer":"BRD-K66761585","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66771647","pert_iname":"BRD-K66771647","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"WBCPGODJHKXDGU-IOKPGSKQSA-N","NameAliasMer":"BRD-K66771647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66775134","pert_iname":"BRD-K66775134","canonical_smiles":"CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccncc2)O1","inchi_key":"MKIQWJGRPCGZSV-ZJPYXAASSA-N","is_touchstone":0,"pubchem_cid":"54658058","NameAliasMer":"BRD-K66775134","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K66975912","pert_iname":"BRD-K66975912","canonical_smiles":"COc1ccc(C#Cc2cnc3O[C@H](CN(C)C(=O)CC4CC4)[C@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","inchi_key":"DPWYORMJDFEMPA-XMERXJNXSA-N","NameAliasMer":"BRD-K66975912","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K67029063","pert_iname":"BRD-K67029063","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCCCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"SADUCKDCBXEUGG-NROSNUSPSA-N","NameAliasMer":"BRD-K67029063","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K67090914","pert_iname":"BRD-K67090914","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)CN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N","inchi_key":"WOVPJXMLSNBLNW-IAECCPNBSA-N","NameAliasMer":"BRD-K67090914","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67090983","pert_iname":"BRD-K67090983","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4c(NC(=O)C5CCCCC5)cccc4C1=O","inchi_key":"QDRBVCQGVAHXBS-DVIHYUSWSA-N","is_touchstone":0,"pubchem_cid":"44506705","NameAliasMer":"BRD-K67090983","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67094066","pert_iname":"BRD-K67094066","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)NCc5ccccn5)O[C@H]4CO)c3c2)cc1","inchi_key":"FWDZHOQSJMEDFJ-RESCMLIYSA-N","NameAliasMer":"BRD-K67094066","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67099101","pert_iname":"BRD-K67099101","canonical_smiles":"CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2Cc2ccccn2)c2ccccc12","inchi_key":"VLZSOFFJGXHIAQ-AABGKKOBSA-N","NameAliasMer":"BRD-K67099101","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K67155745","pert_iname":"BRD-K67155745","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc3OCCCOc23)OCc4cn(CCCC1=O)nn4","inchi_key":"ATOJIXFYNQCGDG-DCLXLUIPSA-N","NameAliasMer":"BRD-K67155745","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67187917","pert_iname":"BRD-K67187917","canonical_smiles":"CCCNC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H]1C)OC","inchi_key":"LVUSIZZVUUASSP-QINHECLXSA-N","NameAliasMer":"BRD-K67187917","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K67197636","pert_iname":"BRD-K67197636","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)OCc3cn(CCCC1=O)nn3","inchi_key":"QXBLKCOAOVMUQM-WFXMLNOXSA-N","NameAliasMer":"BRD-K67197636","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K67215204","pert_iname":"BRD-K67215204","canonical_smiles":"COCC(=O)N1C[C@@]2(C1)CN([C@@H](CO)c1c2c2ccc(OC)cc2n1C)S(C)(=O)=O","inchi_key":"SBUHFYFAKJYXSN-INIZCTEOSA-N","NameAliasMer":"BRD-K67215204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67215210","pert_iname":"BRD-K67215210","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)NC[C@H]1C","inchi_key":"KJNJKXAQFIYZGQ-ZCCHDVMBSA-N","NameAliasMer":"BRD-K67215210","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K67240417","pert_iname":"BRD-K67240417","canonical_smiles":"COc1cccc(c1)c2ccc3c(O[C@@H](CN(C)C(=O)C4CCOCC4)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c2","inchi_key":"HDWGWTYDTDHGLT-GOHWNWGWSA-N","NameAliasMer":"BRD-K67240417","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67241457","pert_iname":"BRD-K67241457","canonical_smiles":"CO[C@H](CN(C)Cc1nccs1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1","inchi_key":"HDBUQVYPKWOJFH-JTDSTZFVSA-N","NameAliasMer":"BRD-K67241457","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67242881","pert_iname":"BRD-K67242881","canonical_smiles":"COc1ccc(cc1)C(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)NCC4CC4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"IGRBOWQNYYEHHT-GZGNHOFSSA-N","NameAliasMer":"BRD-K67242881","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K67258928","pert_iname":"BRD-K67258928","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(cc3C(=O)N(C[C@H]2C)[C@H](C)CO)N(C)C)cc1","inchi_key":"WPUIFJYVSOAUNQ-GGUMNFRJSA-N","NameAliasMer":"BRD-K67258928","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67260071","pert_iname":"BRD-K67260071","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)N3CCOCC3)O[C@@H]2COc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2C1=O","inchi_key":"RISZPRWRWDPXQV-JKFKMHIGSA-N","NameAliasMer":"BRD-K67260071","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67269534","pert_iname":"BRD-K67269534","canonical_smiles":"CNC[C@@H]1OCc2cn(CCCC(=O)N(C[C@H]1C)[C@H](C)CO)nn2","inchi_key":"DOGJCEWMCMFHOH-NFAWXSAZSA-N","NameAliasMer":"BRD-K67269534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67271639","pert_iname":"BRD-K67271639","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"RZTDCHBKGWJHSA-ZTNZZFSWSA-N","NameAliasMer":"BRD-K67271639","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67285049","pert_iname":"BRD-K67285049","canonical_smiles":"COc1cccc(CNC(=O)C[C@@H]2CC[C@@H](NC(C)=O)[C@H](CO)O2)c1","inchi_key":"QHWKOKDSIMAAGX-BBWFWOEESA-N","NameAliasMer":"BRD-K67285049","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67287181","pert_iname":"BRD-K67287181","canonical_smiles":"CN1[C@@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)-c1cccc(c1)C#N)S(=O)(=O)c1ccccc1C","inchi_key":"NGROXWJPGSKSFY-LNBJVWSJSA-N","NameAliasMer":"BRD-K67287181","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67291850","pert_iname":"BRD-K67291850","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"DSAVDXHQQHIKAO-LZCXECNNSA-N","NameAliasMer":"BRD-K67291850","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67301423","pert_iname":"BRD-K67301423","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cc(F)ccc1F)C[C@]31CN(C)C1","inchi_key":"RAWDMNVHMLCNBB-FQEVSTJZSA-N","NameAliasMer":"BRD-K67301423","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67306351","pert_iname":"BRD-K67306351","canonical_smiles":"Nc1c(C#N)c(Cc2cccc3ccccc23)nn1CCO","inchi_key":"YOISMDAENMJUPZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24747153","NameAliasMer":"BRD-K67306351","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67314051","pert_iname":"BRD-K67314051","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCc4cn(CCCC1=O)nn4","inchi_key":"DEGZSTUNWMGQCY-YVHKJVDXSA-N","NameAliasMer":"BRD-K67314051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67319066","pert_iname":"BRD-K67319066","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1ccccc1","inchi_key":"YLLZUOSUTCBCJJ-NXXWWENFSA-N","NameAliasMer":"BRD-K67319066","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67321912","pert_iname":"BRD-K67321912","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2C(=O)O)Oc3cc(ccc3S1(=O)=O)c4ccc(F)cc4","inchi_key":"KSASPYMRGHUFQD-VKIDHGPPSA-N","NameAliasMer":"BRD-K67321912","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67322403","pert_iname":"BRD-K67322403","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1cnccn1","inchi_key":"PQYPJTAQDSWLTB-XCGNWRKASA-N","NameAliasMer":"BRD-K67322403","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67328514","pert_iname":"BRD-K67328514","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC2CC2)CC[C@H]1NC(=O)C1CCC1","inchi_key":"MSNHHRRUCLPTHC-RRFJBIMHSA-N","NameAliasMer":"BRD-K67328514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67335820","pert_iname":"BRD-K67335820","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"QUGGTUJVTWBVOW-YVHKJVDXSA-N","NameAliasMer":"BRD-K67335820","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67336565","pert_iname":"BRD-K67336565","canonical_smiles":"CN1[C@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)C#Cc1ccccc1F)C(=O)c1cnccn1","inchi_key":"IUBKNPOLICXKOZ-UKDVSSAZSA-N","NameAliasMer":"BRD-K67336565","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K67348888","pert_iname":"BRD-K67348888","canonical_smiles":"CN(C)c1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCC4CC4)O[C@@H]3CO)c2c1","inchi_key":"JLJMCVQNTFDIRA-IHMNZUQTSA-N","NameAliasMer":"BRD-K67348888","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67359324","pert_iname":"BRD-K67359324","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cc(F)cc(F)c2)CC[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"CXBDXCVDLXJCMX-AABGKKOBSA-N","NameAliasMer":"BRD-K67359324","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67365258","pert_iname":"BRD-K67365258","canonical_smiles":"COc1ccccc1C#Cc2cnc3O[C@@H](CN(C)S(=O)(=O)c4cn(C)cn4)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2","inchi_key":"RZEXHRSKTOKTQU-RLSLOFABSA-N","NameAliasMer":"BRD-K67365258","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67374281","pert_iname":"BRD-K67374281","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VHVNEVJWYRMESY-FYQCMVGJSA-N","NameAliasMer":"BRD-K67374281","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67392692","pert_iname":"BRD-K67392692","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)Cc3ccccc3)c3ccccc23)N1S(=O)(=O)c1ccccc1","inchi_key":"JVDZBXYYJOYVHG-SONWIMMPSA-N","NameAliasMer":"BRD-K67392692","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67399667","pert_iname":"BRD-K67399667","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)O[C@@H]1CO","inchi_key":"ADNYLXRIKBBTKJ-XUVXKRRUSA-N","NameAliasMer":"BRD-K67399667","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67402106","pert_iname":"BRD-K67402106","canonical_smiles":"COc1cccc(CNC(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)c5cccs5)cc4C(=O)N3C)O2)c1","inchi_key":"DZYZVJKKUJSUJU-RSEQLOHWSA-N","NameAliasMer":"BRD-K67402106","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67407970","pert_iname":"BRD-K67407970","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)Oc3cc(C#CCC4CCCC4)ccc3S1(=O)=O","inchi_key":"DYHTZISNAWRTSH-BVFVYWQFSA-N","NameAliasMer":"BRD-K67407970","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67414432","pert_iname":"BRD-K67414432","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3c(NS(=O)(=O)c4cccs4)cccc3C1=O","inchi_key":"IMPBBHMDJCWLCX-RHGYRFJNSA-N","is_touchstone":0,"pubchem_cid":"44493466","NameAliasMer":"BRD-K67414432","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67432391","pert_iname":"BRD-K67432391","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)S(=O)(=O)c1ccc(C)cc1","inchi_key":"FKWMNBPNRPMFHZ-YXFZHOHLSA-N","NameAliasMer":"BRD-K67432391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67433402","pert_iname":"BRD-K67433402","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)C)cc3C1=O","inchi_key":"ORGCMGRUUGCKJF-OJNHJINQSA-N","is_touchstone":0,"pubchem_cid":"44498166","NameAliasMer":"BRD-K67433402","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67433929","pert_iname":"BRD-K67433929","canonical_smiles":"CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1","inchi_key":"HABLAPXLJDLSLY-QQMNAOGKSA-N","NameAliasMer":"BRD-K67433929","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67454499","pert_iname":"BRD-K67454499","canonical_smiles":"COCC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)C1CCCCC1","inchi_key":"KDYLLPKCSGYBGM-QNWVGRARSA-N","NameAliasMer":"BRD-K67454499","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67470788","pert_iname":"BRD-K67470788","canonical_smiles":"[O-][N+](=O)c1ccc(/C=N/NC(=O)CN2CCOCC2)o1","inchi_key":"VMDOZZHWILGPKU-KPKJPENVSA-N","is_touchstone":0,"pubchem_cid":"14165","chembl_id":"CHEMBL1905996","molregno":1246567,"PubChem_ID":14165,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K67470788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67480908","pert_iname":"BRD-K67480908","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO","inchi_key":"JYNGQINEBKOLSY-YZZKKUAISA-N","NameAliasMer":"BRD-K67480908","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67484450","pert_iname":"BRD-K67484450","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)C)cc3C1=O","inchi_key":"DRBRVKGUSIXHOZ-YRKFHGTDSA-N","NameAliasMer":"BRD-K67484450","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67484673","pert_iname":"BRD-K67484673","canonical_smiles":"OC(=O)c1nn(Cc2ccc(Cl)cc2)c2ccccc12","inchi_key":"KVJTUQKSWFBPHG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"100493","chembl_id":"CHEMBL3276570","molregno":1754614,"PubChem_ID":100493,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K67484673","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67485291","pert_iname":"BRD-K67485291","canonical_smiles":"CCCNC(=O)N1C[C@]2(CCN(CC2)S(=O)(=O)CC)c2c([nH]c3cc(OC)ccc23)[C@H]1CO","inchi_key":"RSITXVLTPUXVES-LJQANCHMSA-N","NameAliasMer":"BRD-K67485291","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67489890","pert_iname":"BRD-K67489890","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N(CC2CC2)[C@H]1C(=O)N1CCCCC1","inchi_key":"JLGYBICAMNQLPS-CJTFWIGWSA-N","NameAliasMer":"BRD-K67489890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67498554","pert_iname":"BRD-K67498554","canonical_smiles":"COCC(=O)N1C[C@@]2(C1)CN(Cc1ccc3OCOc3c1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C","inchi_key":"LGXGWQIJIWVKAO-NRFANRHFSA-N","is_touchstone":0,"pubchem_cid":"60187519","NameAliasMer":"BRD-K67498554","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67502058","pert_iname":"BRD-K67502058","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)N[C@H](C)c4ccccc4)O[C@H]3CO)c2c1","inchi_key":"ALLGXHRZPBERLG-UUTHAWMKSA-N","NameAliasMer":"BRD-K67502058","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67503471","pert_iname":"BRD-K67503471","canonical_smiles":"Cc1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H]2CNC[C@H]1N2C(=O)Nc1ccccc1Cl","inchi_key":"LORDUTPUSGMAQA-BKFWDETESA-N","NameAliasMer":"BRD-K67503471","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K67561376","pert_iname":"BRD-K67561376","canonical_smiles":"COc1ccc(NC(=O)N2C[C@@H]3[C@H]([C@@H](CO)N3C(=O)C2)c2ccc(Br)cc2)cc1","inchi_key":"MDIYKUMEFYKWKI-QWFCFKBJSA-N","NameAliasMer":"BRD-K67561376","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67575276","pert_iname":"BRD-K67575276","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(Cc3ccccn3)CCCCN12)c1ccc(cc1)-c1cccnc1","inchi_key":"ZLAMFFFFACPEQP-GSDHBNRESA-N","is_touchstone":0,"pubchem_cid":"54667051","NameAliasMer":"BRD-K67575276","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67583114","pert_iname":"BRD-K67583114","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@@H](N2)[C@@H]1C(=O)NCc1cc(F)cc(F)c1","inchi_key":"ZFBXTHNADMEDJT-LBTBCDHLSA-N","NameAliasMer":"BRD-K67583114","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67601479","pert_iname":"BRD-K67601479","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2CC2CCOCC2)c2ccccc12","inchi_key":"YBPZQQJGQWVWGL-SMIHKQSGSA-N","NameAliasMer":"BRD-K67601479","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67619794","pert_iname":"BRD-K67619794","canonical_smiles":"OC(c1ccc(NC(=O)c2c(F)cccc2F)cc1)(C(F)(F)F)C(F)(F)F","inchi_key":"FRZOLKRUNAZTSG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44241382","NameAliasMer":"BRD-K67619794","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67622458","pert_iname":"BRD-K67622458","canonical_smiles":"CC(C)NC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"ZXHLHOGBZBVYND-BAAABBEGSA-N","NameAliasMer":"BRD-K67622458","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K67641117","pert_iname":"BRD-K67641117","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccn1","inchi_key":"ZTXXWNNQGVNFQF-KHCICDEESA-N","NameAliasMer":"BRD-K67641117","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67653084","pert_iname":"BRD-K67653084","canonical_smiles":"CS(=O)(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(Br)cc1","inchi_key":"CWJBQADCDQSGJH-SGMGOOAPSA-N","NameAliasMer":"BRD-K67653084","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67655178","pert_iname":"BRD-K67655178","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]12","inchi_key":"PLPDORRRKBPITR-SEGPTPNXSA-N","NameAliasMer":"BRD-K67655178","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67660075","pert_iname":"BRD-K67660075","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H]1C)OC","inchi_key":"HWYKCLATECFWDF-FHAGJXEFSA-N","NameAliasMer":"BRD-K67660075","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67661368","pert_iname":"BRD-K67661368","canonical_smiles":"CC(C)NC(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H](CO)O1","inchi_key":"URVFCIGKBRHLNA-WWNPGLIZSA-N","NameAliasMer":"BRD-K67661368","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67662618","pert_iname":"BRD-K67662618","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)C1CCC1)c1ccc(Br)cc1","inchi_key":"UUBPIIFPPMSEHX-HLLBOEOZSA-N","NameAliasMer":"BRD-K67662618","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67663786","pert_iname":"BRD-K67663786","canonical_smiles":"OC[C@H]1O[C@H](CC(O)=O)C=C[C@H]1NC(=O)c1ccccc1F","inchi_key":"QPJNNDOFKLWHFX-ZWKOPEQDSA-N","NameAliasMer":"BRD-K67663786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67669478","pert_iname":"BRD-K67669478","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)OCc3cnnn3CCCC1=O","inchi_key":"AYVSZOBZIZEFEA-IPJJNNNSSA-N","NameAliasMer":"BRD-K67669478","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67673602","pert_iname":"BRD-K67673602","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC2CC2)C=C[C@@H]1NC(=O)c1ccncc1","inchi_key":"UGRHUCUWEJLITN-PMPSAXMXSA-N","NameAliasMer":"BRD-K67673602","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67678077","pert_iname":"BRD-K67678077","canonical_smiles":"Fc1ccc2c(c1)nc1sc(Nc3ccc4CCCc4c3)nn1c2=O","inchi_key":"DGVLIMBJRCYVAT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"49787091","NameAliasMer":"BRD-K67678077","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67689741","pert_iname":"BRD-K67689741","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1ccc2OCOc2c1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"XFQUVXMASIHRAZ-GLDPYIMESA-N","NameAliasMer":"BRD-K67689741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67693903","pert_iname":"BRD-K67693903","canonical_smiles":"CC(C)[C@H]1COCn2nncc2CC[C@@H](Cc2ccccc2)C(=O)N1","inchi_key":"ADLJLGXRUSRGBZ-FUHWJXTLSA-N","NameAliasMer":"BRD-K67693903","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67694126","pert_iname":"BRD-K67694126","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)CC[C@@H]1NC(=O)CN1CCOCC1","inchi_key":"ZEQYNXCYKJRRAG-CEXWTWQISA-N","NameAliasMer":"BRD-K67694126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67697926","pert_iname":"BRD-K67697926","canonical_smiles":"Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)NCc3ccccc3Cl)CC[C@H]12","inchi_key":"JLFHHDVKVXKGLO-DWQJTFDBSA-N","NameAliasMer":"BRD-K67697926","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K67718916","pert_iname":"BRD-K67718916","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3OC)ccc2OC[C@@H](C)NC[C@H]1C","inchi_key":"VZMYSNMKMPUTCO-YVHKJVDXSA-N","NameAliasMer":"BRD-K67718916","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67727634","pert_iname":"BRD-K67727634","canonical_smiles":"C/C=C/c1cnc2O[C@H](CN(C)S(=O)(=O)c3cn(C)cn3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"KGPKEHLIXQTDQP-UHESYJEOSA-N","NameAliasMer":"BRD-K67727634","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67733157","pert_iname":"BRD-K67733157","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C","inchi_key":"ONZMGLOOFFOJCP-BOYVUMAVSA-N","NameAliasMer":"BRD-K67733157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67733357","pert_iname":"BRD-K67733357","canonical_smiles":"COc1ccc(cc1)C(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2Cc2ccc(Cl)cc2)c2ccccc12","inchi_key":"JBDQNBWFIJYPAM-SDHSZQHLSA-N","NameAliasMer":"BRD-K67733357","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67737641","pert_iname":"BRD-K67737641","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CN(C1)C(=O)Nc1cccc(F)c1)C(=O)c1cccnc1","inchi_key":"GBUWESMSGGKWQH-QHCPKHFHSA-N","NameAliasMer":"BRD-K67737641","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67742177","pert_iname":"BRD-K67742177","canonical_smiles":"O=C(N1CCN(CC1)c1cc(nc2cc(nn12)-c1ccco1)-c1ccco1)c1ccoc1","inchi_key":"LCQSVUGAWZQKGZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46905000","chembl_id":"CHEMBL2138693","molregno":1410644,"PubChem_ID":46905000,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K67742177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67763841","pert_iname":"BRD-K67763841","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)C3CCOCC3)c3ccccc23)N1C(=O)Nc1ccccc1F","inchi_key":"IJAJLJHCJABWGJ-BHDDXSALSA-N","NameAliasMer":"BRD-K67763841","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67765874","pert_iname":"BRD-K67765874","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@H]4[C@H](C[C@@H](CC(=O)NCC5CC5)O[C@@H]4CO)c3c2","inchi_key":"UYFCGOQSYKFWAJ-PFJUQGFLSA-N","NameAliasMer":"BRD-K67765874","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K67769696","pert_iname":"BRD-K67769696","canonical_smiles":"COc1ccccc1C#Cc1ccc(cc1)[C@H]1[C@H](CO)N([C@H]1C#N)C(=O)C1CC1","inchi_key":"VFHDDKSZNLSDOB-QNWVGRARSA-N","NameAliasMer":"BRD-K67769696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67771738","pert_iname":"BRD-K67771738","canonical_smiles":"CCCNC(=O)N(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO)c3cncnc3","inchi_key":"NMUQMAVVZJKKCB-CSODHUTKSA-N","NameAliasMer":"BRD-K67771738","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K67778494","pert_iname":"BRD-K67778494","canonical_smiles":"O=C(Cn1c2ccccc2c3nc4SCCn4c(=O)c13)N5CCCC5","inchi_key":"KCFDEHUJFJKLQS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"7694069","chembl_id":"CHEMBL1418290","molregno":842174,"PubChem_ID":7694069,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K67778494","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67780021","pert_iname":"BRD-K67780021","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCCc2ccncc2)O[C@H]1CO","inchi_key":"SKMIIEGWSYGYOW-JBACZVJFSA-N","NameAliasMer":"BRD-K67780021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67780580","pert_iname":"BRD-K67780580","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34","inchi_key":"PHBUKTREHITDBU-WHTZKJIOSA-N","NameAliasMer":"BRD-K67780580","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K67787765","pert_iname":"BRD-K67787765","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"PLFJTCJSGHSPAZ-FJRSXGRASA-N","is_touchstone":0,"pubchem_cid":"44619149","NameAliasMer":"BRD-K67787765","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67788404","pert_iname":"BRD-K67788404","canonical_smiles":"CN(C)c1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4cccc(F)c4)O[C@H]3CO)c2c1","inchi_key":"WXYXTVXIMWIJFY-YZBYQZESSA-N","NameAliasMer":"BRD-K67788404","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67794838","pert_iname":"BRD-K67794838","canonical_smiles":"COc1cccc(c1)-c1ccc2N[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)C1CCCCC1","inchi_key":"GXVWFRBIVXCGPX-GPUOULLFSA-N","is_touchstone":0,"pubchem_cid":"60187817","NameAliasMer":"BRD-K67794838","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67795523","pert_iname":"BRD-K67795523","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(CC3)C(=O)c3ccccc3F)C(=O)Nc3ccc(F)cc3)n(C)c2c1","inchi_key":"PLVQZVARYVUGMH-MHZLTWQESA-N","NameAliasMer":"BRD-K67795523","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K68102868","pert_iname":"BRD-K68102868","canonical_smiles":"CC(=O)Oc1ccccc1C(=O)Nc2ccccc2","inchi_key":"LFQKSSGMPCWSPD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3364609","chembl_id":"CHEMBL1877829","molregno":1218400,"PubChem_ID":3364609,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K68102868","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68103836","pert_iname":"BRD-K68103836","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4ccc(cc4)c5ccccc5)O[C@@H]3CO)c2c1","inchi_key":"BRDKARYWUSDFKE-GMOQGOKBSA-N","NameAliasMer":"BRD-K68103836","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68108628","pert_iname":"BRD-K68108628","canonical_smiles":"CCC(=O)N1C[C@]2(CCN(CC2)C(=O)Cc2ccccc2)c2c([C@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"HFOYOASHGVVYAC-XMMPIXPASA-N","NameAliasMer":"BRD-K68108628","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68118564","pert_iname":"BRD-K68118564","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2ccc(F)cc2)c1","inchi_key":"DLQPGZNWCDDUSB-LLJLJFOGSA-N","NameAliasMer":"BRD-K68118564","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K68121359","pert_iname":"BRD-K68121359","canonical_smiles":"Cc1cccc(c1)-c1ccc(cc1)[C@H]1[C@H]2CN(Cc3cccc(F)c3)C[C@@H]1N2","inchi_key":"WHPSFYUBLFYTTM-LNWKWYTESA-N","NameAliasMer":"BRD-K68121359","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K68166950","pert_iname":"BRD-K68166950","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"YIAMBQQGWRAZTQ-ZQTJCAEQSA-N","NameAliasMer":"BRD-K68166950","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68167702","pert_iname":"BRD-K68167702","canonical_smiles":"COc1cccc(c1)C(=O)Nc1ccc2OC[C@H]3O[C@H](CC(=O)NCC(F)(F)F)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"RKECGHSSKXUWCJ-CZTZKLFOSA-N","NameAliasMer":"BRD-K68167702","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K68887696","pert_iname":"BRD-K68887696","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(CC3CCCC3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"VSOIFNIWZGPCNV-ZYLNGJIFSA-N","NameAliasMer":"BRD-K68887696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68903590","pert_iname":"BRD-K68903590","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)Cc1cccnc1","inchi_key":"JHQFRDYLQMIJCM-XLNZFTOWSA-N","NameAliasMer":"BRD-K68903590","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68906258","pert_iname":"BRD-K68906258","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(Cc3cccnc3)CCCCN12)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"ORVIWTYNJHNTDZ-AKJFFMAQSA-N","NameAliasMer":"BRD-K68906258","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68907515","pert_iname":"BRD-K68907515","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)CC3(CCCCC3)CC(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"NNLRSZHLKPFWRY-NHTMILBNSA-N","NameAliasMer":"BRD-K68907515","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68908437","pert_iname":"BRD-K68908437","canonical_smiles":"CN(C)CC(=O)N1[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NC1CCC1","inchi_key":"BUXSVEZUKJHFER-NEKRIBJYSA-N","NameAliasMer":"BRD-K68908437","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68911617","pert_iname":"BRD-K68911617","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)NC3CCCCC3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"STZYNHZFNFWBAK-DNHJLFCISA-N","NameAliasMer":"BRD-K68911617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68915174","pert_iname":"BRD-K68915174","canonical_smiles":"COc1ccc(cc1)-c1ccc2N(C)[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)NC1CCCCC1","inchi_key":"SWNPATJGLZBUQO-DFCKQENNSA-N","NameAliasMer":"BRD-K68915174","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68921379","pert_iname":"BRD-K68921379","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(CC3CC3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","inchi_key":"MDBZRSBKDCCZHT-PNLZDCPESA-N","NameAliasMer":"BRD-K68921379","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68935991","pert_iname":"BRD-K68935991","canonical_smiles":"OC[C@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)C2CC2)N1S(=O)(=O)c1ccccc1","inchi_key":"OGQPWMUFYHQCAG-VQTJNVASSA-N","NameAliasMer":"BRD-K68935991","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68937023","pert_iname":"BRD-K68937023","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"SSDPHNXAXFTDFA-DOKVQHETSA-N","is_touchstone":0,"pubchem_cid":"44501811","NameAliasMer":"BRD-K68937023","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68937579","pert_iname":"BRD-K68937579","canonical_smiles":"CN1[C@H](CO)[C@H]2CCN([C@H]2c2cc(Br)ccc12)C(=O)c1cccc(F)c1","inchi_key":"IUDCWEZUNCWYDS-ATZDWAIDSA-N","NameAliasMer":"BRD-K68937579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68937877","pert_iname":"BRD-K68937877","canonical_smiles":"OC[C@@H]1N(C(=O)C2CCCC2)C2(CN(Cc3ccc(F)cc3)C2)[C@@H]1c1ccccc1","inchi_key":"SGKIHBPJVSZXLM-XZOQPEGZSA-N","NameAliasMer":"BRD-K68937877","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68945047","pert_iname":"BRD-K68945047","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(cc3CC(=O)N(C[C@H]2C)[C@H](C)CO)N(C)C)cc1","inchi_key":"ATOUFFMQMQIITO-RRQZXNHTSA-N","NameAliasMer":"BRD-K68945047","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68948289","pert_iname":"BRD-K68948289","canonical_smiles":"CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"ZXHLHOGBZBVYND-FSUDWJTCSA-N","NameAliasMer":"BRD-K68948289","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68950762","pert_iname":"BRD-K68950762","canonical_smiles":"COCC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2C(=O)C1CC1)c1ccc(cc1)-c1cccc(C)c1","inchi_key":"RSWMBKZIDGCISK-ISKFKSNPSA-N","NameAliasMer":"BRD-K68950762","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68955961","pert_iname":"BRD-K68955961","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C","inchi_key":"WKDBULKSLWTRKP-NOMHHCBYSA-N","NameAliasMer":"BRD-K68955961","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68971353","pert_iname":"BRD-K68971353","canonical_smiles":"OC[C@H]1N[C@H](CNC(=O)C2CCC2)[C@H]1c1ccc(cc1)C1=CCCC1","inchi_key":"OQZRXDCUCVSQCZ-VAMGGRTRSA-N","is_touchstone":0,"pubchem_cid":"60192959","NameAliasMer":"BRD-K68971353","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68988758","pert_iname":"BRD-K68988758","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"QAXWADXATYBNKX-NPPFBWRTSA-N","NameAliasMer":"BRD-K68988758","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68989144","pert_iname":"BRD-K68989144","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","inchi_key":"WIJHLCNCWFONNF-YVHKJVDXSA-N","NameAliasMer":"BRD-K68989144","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69003436","pert_iname":"BRD-K69003436","canonical_smiles":"O=C(Cn1nnc2sc3CCCCc3c2c1=O)NCc4ccco4","inchi_key":"IKNHZQAKBKLGMT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"733669","NameAliasMer":"BRD-K69003436","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69006460","pert_iname":"BRD-K69006460","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C=C[C@H]1NC(=O)c1ccccc1","inchi_key":"KKHGDJJULHRULI-NXCFDTQHSA-N","NameAliasMer":"BRD-K69006460","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69011607","pert_iname":"BRD-K69011607","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(F)c2)OCc3cn(CCCC1=O)nn3","inchi_key":"VTXUSJLMEZRIOV-FIKGOQFSSA-N","NameAliasMer":"BRD-K69011607","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69014051","pert_iname":"BRD-K69014051","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(O)=O)O[C@@H]2COc2ccc(NC(=O)c3cccc(c3)C(F)(F)F)cc2C1=O","inchi_key":"MPULVBUDJGIXBK-ILZDJORESA-N","NameAliasMer":"BRD-K69014051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69021148","pert_iname":"BRD-K69021148","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2OC[C@@H](C)N(Cc2ccccc2F)C[C@@H]1C","inchi_key":"WUHLCXCEWBJVDE-IABYTQIASA-N","NameAliasMer":"BRD-K69021148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69021489","pert_iname":"BRD-K69021489","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2c(C)noc2C)Oc3c(NC(=O)c4nc5ccccc5s4)cccc3C1=O","inchi_key":"BISFDMSYVJMUON-QQMNAOGKSA-N","is_touchstone":0,"pubchem_cid":"44488070","NameAliasMer":"BRD-K69021489","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69040870","pert_iname":"BRD-K69040870","canonical_smiles":"CCCN(C[C@H]1N[C@H](CO)[C@@H]1c1ccc(cc1)-c1cccnc1)C(C)=O","inchi_key":"OLEGCAPACSSNFZ-NJDAHSKKSA-N","is_touchstone":0,"pubchem_cid":"54651449","NameAliasMer":"BRD-K69040870","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69048063","pert_iname":"BRD-K69048063","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)c1ccc(F)cc1","inchi_key":"CREOWEDUZDMJSE-OZNIXHKMSA-N","NameAliasMer":"BRD-K69048063","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69048763","pert_iname":"BRD-K69048763","canonical_smiles":"COc1cccc(c1)-c1ccc2N[C@@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)c1ccc(F)cc1","inchi_key":"SNXJRGXCCHJEEZ-TUSQITKMSA-N","NameAliasMer":"BRD-K69048763","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69054398","pert_iname":"BRD-K69054398","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc3ncc(cc3C1=O)c4ccccc4F","inchi_key":"YCBIAWRDDHRJGU-QZMQVMSPSA-N","NameAliasMer":"BRD-K69054398","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69073546","pert_iname":"BRD-K69073546","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"WNHZFTQVONQUSH-UUXHPUJUSA-N","NameAliasMer":"BRD-K69073546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69075782","pert_iname":"BRD-K69075782","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@H](CO)N([C@H]1CN(C)C(=O)c1ccccn1)C(C)=O","inchi_key":"WPXBDGFNEBLHLG-BTVLFMTNSA-N","is_touchstone":0,"pubchem_cid":"54651411","NameAliasMer":"BRD-K69075782","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69077316","pert_iname":"BRD-K69077316","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)c1ccc(F)cc1)C#Cc1ccccc1F","inchi_key":"UGTAUZFIGPKEPI-QGUKFAFCSA-N","NameAliasMer":"BRD-K69077316","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69091193","pert_iname":"BRD-K69091193","canonical_smiles":"CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"UIWWHFNWICLZIF-DGGJZMOXSA-N","NameAliasMer":"BRD-K69091193","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69096174","pert_iname":"BRD-K69096174","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc3ncc(cc3C1=O)c4ccc(C#N)cc4","inchi_key":"KJZOGGIMPWHLRO-UYXZNNOOSA-N","is_touchstone":0,"pubchem_cid":"54618368","NameAliasMer":"BRD-K69096174","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69097792","pert_iname":"BRD-K69097792","canonical_smiles":"CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1CC1CC1","inchi_key":"CGXNZKQEBMYQRR-PJIZGREPSA-N","NameAliasMer":"BRD-K69097792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69100231","pert_iname":"BRD-K69100231","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CNCC2=O","inchi_key":"FNXSKSRVFULQKU-GGPKGHCWSA-N","NameAliasMer":"BRD-K69100231","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69142462","pert_iname":"BRD-K69142462","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"PPFWZCPDKUHMOP-YABOWLSTSA-N","NameAliasMer":"BRD-K69142462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69158405","pert_iname":"BRD-K69158405","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"ZTOSEQHRKGCZOZ-SPEDKVCISA-N","NameAliasMer":"BRD-K69158405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69159985","pert_iname":"BRD-K69159985","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4c(NC(=O)NC5CCCCC5)cccc4C1=O","inchi_key":"ANNRRBNONSWPEH-YPMZNXIVSA-N","is_touchstone":0,"pubchem_cid":"44499548","NameAliasMer":"BRD-K69159985","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69174517","pert_iname":"BRD-K69174517","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)[C@@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-HRZDXHFQSA-N","NameAliasMer":"BRD-K69174517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69178842","pert_iname":"BRD-K69178842","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]2N(C1)C(=O)Nc1cc(Cl)cc(Cl)c1","inchi_key":"IDLNHXHJUITYBI-LWYYNNOASA-N","NameAliasMer":"BRD-K69178842","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69191922","pert_iname":"BRD-K69191922","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)CN1CCOCC1","inchi_key":"MEZRSQVRRGLIAD-LGVFNWMJSA-N","NameAliasMer":"BRD-K69191922","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69194443","pert_iname":"BRD-K69194443","canonical_smiles":"COc1ccc(C#Cc2ccc3c(O[C@H](CN(C)C(=O)CN4CCOCC4)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c2)cc1","inchi_key":"NJKSHKHIQBEBBM-MVOZIGHISA-N","NameAliasMer":"BRD-K69194443","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69197522","pert_iname":"BRD-K69197522","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H]([C@H]2C1)c1ccc(cc1)C#CCC(C)C","inchi_key":"WJFNNSWULALGOK-JCYYIGJDSA-N","NameAliasMer":"BRD-K69197522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69197680","pert_iname":"BRD-K69197680","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1","inchi_key":"VZLRHERICGIZBB-KURKYZTESA-N","NameAliasMer":"BRD-K69197680","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69200251","pert_iname":"BRD-K69200251","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N1C[C@H]2[C@H]([C@H](CO)N2CC2CCOCC2)c2ccccc12","inchi_key":"YBPZQQJGQWVWGL-KMDXXIMOSA-N","NameAliasMer":"BRD-K69200251","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69206710","pert_iname":"BRD-K69206710","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","inchi_key":"IUWUHICBQVKRRR-SMTRIPRVSA-N","NameAliasMer":"BRD-K69206710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69218883","pert_iname":"BRD-K69218883","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO)N(C)C","inchi_key":"RCIJUMNSSGEJFF-FVJLSDCUSA-N","is_touchstone":0,"pubchem_cid":"44488642","NameAliasMer":"BRD-K69218883","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69231968","pert_iname":"BRD-K69231968","canonical_smiles":"CCOC(=O)N1CCC(CC1)NCCNC(=O)c2ccc(F)c(F)c2","inchi_key":"WBKCHECFGLABAB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"56643186","chembl_id":"CHEMBL3211501","molregno":1700792,"PubChem_ID":56643186,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K69231968","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69236395","pert_iname":"BRD-K69236395","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1C[C@@]2(C1)CN(Cc1ccccc1OC)[C@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"SDGCQQLHBMCMJM-AREMUKBSSA-N","is_touchstone":0,"pubchem_cid":"60190515","NameAliasMer":"BRD-K69236395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69237309","pert_iname":"BRD-K69237309","canonical_smiles":"CCS(=O)(=O)N1C[C@@]2(C1)CN([C@@H](CO)c1c2c2ccc(OC)cc2n1C)C(=O)c1ccc(F)cc1","inchi_key":"RVMALAFFYHTCFN-NRFANRHFSA-N","NameAliasMer":"BRD-K69237309","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69259014","pert_iname":"BRD-K69259014","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)Cc1ccccc1","inchi_key":"QLTLHCXYXFRUOC-UMFSSWHCSA-N","NameAliasMer":"BRD-K69259014","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69261014","pert_iname":"BRD-K69261014","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)S(=O)(=O)c1ccccc1","inchi_key":"VZUXFTGZMHEPAS-ZDXQCDESSA-N","NameAliasMer":"BRD-K69261014","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K69980290","pert_iname":"BRD-K69980290","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"RRCKKFPVDDPSKT-YFVAEKQCSA-N","NameAliasMer":"BRD-K69980290","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69983865","pert_iname":"BRD-K69983865","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@H]2Oc3cc(Br)ccc3S(=O)(=O)N(C[C@H]2C)[C@H](C)CO","inchi_key":"ZNUDODZEVYBNEW-JXXFODFXSA-N","NameAliasMer":"BRD-K69983865","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K70086257","pert_iname":"BRD-K70086257","canonical_smiles":"COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19","inchi_key":"UEOBAWISWUMQRS-ZIOZGJSESA-N","is_touchstone":0,"pubchem_cid":"6732081","NameAliasMer":"BRD-K70086257","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70102743","pert_iname":"BRD-K70102743","canonical_smiles":"CC(C)COC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"MNAJUJYQFCFYAB-LMMKCTJWSA-N","NameAliasMer":"BRD-K70102743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70108530","pert_iname":"BRD-K70108530","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)C(=O)NC3CCCCC3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"ZJSYKXMVEOUFIY-IMWIBFENSA-N","NameAliasMer":"BRD-K70108530","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K70161581","pert_iname":"BRD-K70161581","canonical_smiles":"Oc1cccc(/C=N/NC(=O)c2ccccc2O)c1O","inchi_key":"GZBFTEUFUFKVOD-OVCLIPMQSA-N","is_touchstone":0,"pubchem_cid":"5720066","NameAliasMer":"BRD-K70161581","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K70165913","pert_iname":"BRD-K70165913","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(CC3)C(=O)CN(C)C)C(=O)C3CC3)n(C)c2c1","inchi_key":"ROTOASTVGPRSDO-NRFANRHFSA-N","NameAliasMer":"BRD-K70165913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70166659","pert_iname":"BRD-K70166659","canonical_smiles":"COc1cccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N(C)C)CC[C@H]23)c1","inchi_key":"SSPYWNJKRFMGCQ-DSLXNQLJSA-N","NameAliasMer":"BRD-K70166659","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70179603","pert_iname":"BRD-K70179603","canonical_smiles":"CCCNC(=O)c1cc2CN([C@@H](CCO)c2c(n1)-c1cccc(c1)-c1ccc(F)cc1)[S@@](=O)C(C)(C)C","inchi_key":"HVPPUANJBVTFMA-RSUXDYMJSA-N","NameAliasMer":"BRD-K70179603","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70200040","pert_iname":"BRD-K70200040","canonical_smiles":"O[C@@H]1CN[C@H]2CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2COC1","inchi_key":"VINMFOKKSKWMTO-YDZRNGNQSA-N","is_touchstone":0,"pubchem_cid":"54658033","NameAliasMer":"BRD-K70200040","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70201679","pert_iname":"BRD-K70201679","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1cccc(c1)-c1nc(cc2CN([C@H](CCO)c12)[S@](=O)C(C)(C)C)C(=O)NCc1ccccc1","inchi_key":"LFBXRJWXGRWLKM-OJFHYHFNSA-N","NameAliasMer":"BRD-K70201679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70202431","pert_iname":"BRD-K70202431","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)Cc2ccccc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"LJWHPXFZVGGEPZ-JYUFKMNQSA-N","NameAliasMer":"BRD-K70202431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70210716","pert_iname":"BRD-K70210716","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1)C[C@]31CN(C1)S(=O)(=O)c1ccc(C)cc1","inchi_key":"AMSIYSNHXHLWOA-SANMLTNESA-N","NameAliasMer":"BRD-K70210716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70229243","pert_iname":"BRD-K70229243","canonical_smiles":"CCOC(=O)C(Cc1cc(OC)cc(OC)c1)(Cc2cc(OC)cc(OC)c2)C#N","inchi_key":"HTXMZVJFAJCANG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24747148","NameAliasMer":"BRD-K70229243","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70231266","pert_iname":"BRD-K70231266","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"SNGIXDWGPLKZOT-DWEXDDMVSA-N","NameAliasMer":"BRD-K70231266","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K70274124","pert_iname":"BRD-K70274124","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCc3cnnn3CCCC1=O","inchi_key":"OOPGLCWBUZVAMU-CBGDNZLLSA-N","NameAliasMer":"BRD-K70274124","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K70316332","pert_iname":"BRD-K70316332","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2Cc1ccc2OCOc2c1","inchi_key":"ZNSZAARKAKQDDZ-NPIYKFRDSA-N","NameAliasMer":"BRD-K70316332","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70318404","pert_iname":"BRD-K70318404","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@H](C)NC[C@@H](C)[C@H](CN(C)C2=O)OC)c1","inchi_key":"AZDABJQXNZGANX-VCBZYWHSSA-N","NameAliasMer":"BRD-K70318404","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K70508482","pert_iname":"BRD-K70508482","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4c(NC(=O)NC5CCCCC5)cccc4C1=O","inchi_key":"ANNRRBNONSWPEH-RLYJWURVSA-N","is_touchstone":0,"pubchem_cid":"44494628","NameAliasMer":"BRD-K70508482","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K70539465","pert_iname":"BRD-K70539465","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C)C[C@]31CCN(CC1)C(=O)c1ccccc1F","inchi_key":"KJWDLSLNDXZUDM-NRFANRHFSA-N","NameAliasMer":"BRD-K70539465","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70543679","pert_iname":"BRD-K70543679","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1ccc2OCOc2c1","inchi_key":"UAWVXLNJAFZMLT-STWLZBDKSA-N","NameAliasMer":"BRD-K70543679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70550435","pert_iname":"BRD-K70550435","canonical_smiles":"COCCNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NS(=O)(=O)c4ccccc4)cc23)[C@@H](CO)O1","inchi_key":"GQLDDSCVBIFPRR-WACMXJRTSA-N","NameAliasMer":"BRD-K70550435","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70551857","pert_iname":"BRD-K70551857","canonical_smiles":"CN1[C@H]2CC[C@H](CC(O)=O)O[C@@H]2COc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","inchi_key":"HJRBVKTVNLVVPO-IMFGXOCKSA-N","NameAliasMer":"BRD-K70551857","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70558234","pert_iname":"BRD-K70558234","canonical_smiles":"O=C1CCCn2cc(COC[C@H](N1)c1ccccc1)nn2","inchi_key":"VWJAYWNRKZGBEV-AWEZNQCLSA-N","NameAliasMer":"BRD-K70558234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70559158","pert_iname":"BRD-K70559158","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C1=O","inchi_key":"GTUQXIUJJGJFLR-CNFUJFEGSA-N","is_touchstone":0,"pubchem_cid":"54615828","NameAliasMer":"BRD-K70559158","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K70588377","pert_iname":"BRD-K70588377","canonical_smiles":"CCC(=O)N1[C@H](CO)[C@@H]([C@H]1CN(C)C(=O)c1ccccc1F)c1ccccc1","inchi_key":"JELGKZCIOQUBDC-SFHLNBCPSA-N","NameAliasMer":"BRD-K70588377","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70590207","pert_iname":"BRD-K70590207","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO","inchi_key":"SFUGSXPFEQWGAS-PBANKSGMSA-N","NameAliasMer":"BRD-K70590207","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K70595737","pert_iname":"BRD-K70595737","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"UCKSTMSAUWGXTL-VUKRRIEASA-N","NameAliasMer":"BRD-K70595737","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70617194","pert_iname":"BRD-K70617194","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)NC3CCC3)CC[C@@H]2N(Cc2ccccc2F)C1","inchi_key":"LTCDBOWOUBSGLM-YXYSEUPNSA-N","NameAliasMer":"BRD-K70617194","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70630513","pert_iname":"BRD-K70630513","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)c2cnccn2)O[C@@H]1CO","inchi_key":"LUVVHBIYDBULDN-KVSKMBFKSA-N","NameAliasMer":"BRD-K70630513","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70631162","pert_iname":"BRD-K70631162","canonical_smiles":"CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@@H]12","inchi_key":"WWAGOAOIMIOBRQ-HUUMMWPTSA-N","NameAliasMer":"BRD-K70631162","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K70899691","pert_iname":"BRD-K70899691","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)c5cccnc5)cc34)[C@@H](CO)O2","inchi_key":"FJJBSMMGLKBUIQ-IIKILRQQSA-N","NameAliasMer":"BRD-K70899691","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71205264","pert_iname":"BRD-K71205264","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"WJKSFTDVZIMVMK-WJONJSRFSA-N","NameAliasMer":"BRD-K71205264","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71214345","pert_iname":"BRD-K71214345","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N(C(=O)C2CCOCC2)C11CN(C1)C(=O)NC(C)C","inchi_key":"ZCRMOOHSKDFHIF-CSKBXNHDSA-N","NameAliasMer":"BRD-K71214345","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71227259","pert_iname":"BRD-K71227259","canonical_smiles":"Cc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1cccc(c1)C#N","inchi_key":"BJJUXPOPPBAHSF-FVRPBGSPSA-N","NameAliasMer":"BRD-K71227259","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71259673","pert_iname":"BRD-K71259673","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)C6CCOCC6)cc45","inchi_key":"MARYDHBQWVLAFX-YTXOVJPBSA-N","NameAliasMer":"BRD-K71259673","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71271296","pert_iname":"BRD-K71271296","canonical_smiles":"CN(C)C(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)CC4CC4)cc23)[C@H](CO)O1","inchi_key":"PPHZKQYZEIZDOF-YZZRYBLGSA-N","NameAliasMer":"BRD-K71271296","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71283713","pert_iname":"BRD-K71283713","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)OCc3cn(CCCC1=O)nn3","inchi_key":"AIVZVDBTBOXKNA-NNMXDRDESA-N","NameAliasMer":"BRD-K71283713","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71287386","pert_iname":"BRD-K71287386","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"RWOMJVAVZPFCIF-BXOOBUKZSA-N","NameAliasMer":"BRD-K71287386","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71339761","pert_iname":"BRD-K71339761","canonical_smiles":"CNCCCN1c2ccc(O)cc2Sc2ccc(Cl)cc12","inchi_key":"SQSNGPIVSCOKRR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"107410","NameAliasMer":"BRD-K71339761","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71346068","pert_iname":"BRD-K71346068","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4cc(F)ccc4F)O[C@@H]3CO)c2c1","inchi_key":"IELDZLYSVNRCSJ-WEMWZYORSA-N","NameAliasMer":"BRD-K71346068","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71353154","pert_iname":"BRD-K71353154","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]([C@H]1C(=O)NC1CCCC1)N2CCc1ccccc1","inchi_key":"BONPOAJFWRGMIG-RXIOLPMVSA-N","NameAliasMer":"BRD-K71353154","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71361154","pert_iname":"BRD-K71361154","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N2C)O1","inchi_key":"GYVRMNXHBKDJFJ-RSRUXJMGSA-N","NameAliasMer":"BRD-K71361154","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71380401","pert_iname":"BRD-K71380401","canonical_smiles":"CCc1ccc2NC(=O)/C(=C/3NC(=S)NC3=O)/c2c1","inchi_key":"BAXLPGZJUXQOOZ-KTKRTIGZSA-N","is_touchstone":0,"pubchem_cid":"5336448","NameAliasMer":"BRD-K71380401","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71382703","pert_iname":"BRD-K71382703","canonical_smiles":"COC(=O)c1cnn(c1C=NN=C(S)Nc1ccc(Cl)cc1)-c1ccc(F)cc1F","inchi_key":"RSLZFXYZLHFVJD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"9581010","chembl_id":"CHEMBL1700467","molregno":1081198,"PubChem_ID":9581010,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K71382703","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71386122","pert_iname":"BRD-K71386122","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCc2ccccc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"WERZBRNJFLNQTM-AVRHNVJQSA-N","NameAliasMer":"BRD-K71386122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71387353","pert_iname":"BRD-K71387353","canonical_smiles":"CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1","inchi_key":"HABLAPXLJDLSLY-HKARXFIJSA-N","is_touchstone":0,"pubchem_cid":"54649313","NameAliasMer":"BRD-K71387353","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71397492","pert_iname":"BRD-K71397492","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccnc(c2)N3CCOCC3)OCc4ccccc4-c5ccccc5C1=O","inchi_key":"IOQJCBWFRPGQBJ-ZLRJYYBNSA-N","NameAliasMer":"BRD-K71397492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71401720","pert_iname":"BRD-K71401720","canonical_smiles":"COc1cccc(CNC(=O)c2cc3CN([C@@H](CCO)c3c(n2)-c2cccc(C=CC)c2)[S@@](=O)C(C)(C)C)c1","inchi_key":"NHZALIQGAPONCQ-SRGLDOPLSA-N","NameAliasMer":"BRD-K71401720","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71424148","pert_iname":"BRD-K71424148","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(Br)c1)C(=O)NC1CCCCC1","inchi_key":"GOUONEUIFNIXIX-RIPCNWKXSA-N","NameAliasMer":"BRD-K71424148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71424167","pert_iname":"BRD-K71424167","canonical_smiles":"CC(=O)N1CC2(C1)[C@H]([C@@H](CO)N2CCC(F)(F)F)c1ccc(cc1)-c1cccc(c1)C#N","inchi_key":"QZFUSVJIMZSOPS-YADHBBJMSA-N","NameAliasMer":"BRD-K71424167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71424888","pert_iname":"BRD-K71424888","canonical_smiles":"C(N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1cccnc1)c1ccc2OCOc2c1","inchi_key":"WBGXRZPLVSELSO-RMNGQBEXSA-N","is_touchstone":0,"pubchem_cid":"60184853","NameAliasMer":"BRD-K71424888","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71448503","pert_iname":"BRD-K71448503","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc3cc(C#CC4CCCC4)ccc3S1(=O)=O","inchi_key":"CROBQSVNIOLQSN-SEXOINJZSA-N","is_touchstone":0,"pubchem_cid":"54619269","NameAliasMer":"BRD-K71448503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71452159","pert_iname":"BRD-K71452159","canonical_smiles":"OC[C@@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)Nc1ccc(F)cc1)c1ccc(cc1)C1=CCCC1","inchi_key":"DSZQZOFAUISKMN-CQOQZXRMSA-N","is_touchstone":0,"pubchem_cid":"60191032","NameAliasMer":"BRD-K71452159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71477834","pert_iname":"BRD-K71477834","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H](C#N)N1C(=O)c1ccccc1F)c1ccccc1","inchi_key":"BPKNALSRVQDTLI-BRWVUGGUSA-N","NameAliasMer":"BRD-K71477834","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71485313","pert_iname":"BRD-K71485313","canonical_smiles":"C[C@H](NC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)NC4CCCCC4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"CGDALBMFLMENHX-WOADYHPTSA-N","NameAliasMer":"BRD-K71485313","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71489464","pert_iname":"BRD-K71489464","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc3ccc(cc3CC1=O)N(C)C","inchi_key":"YDVGKUJDDDVPAV-XLNZFTOWSA-N","NameAliasMer":"BRD-K71489464","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71493061","pert_iname":"BRD-K71493061","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"UFCPYRWCPDLGEX-RLSLOFABSA-N","is_touchstone":0,"pubchem_cid":"54626201","NameAliasMer":"BRD-K71493061","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71499021","pert_iname":"BRD-K71499021","canonical_smiles":"CCC(=O)N1[C@@H](CO)[C@@H](c2ccc(cc2)C=CC)C11CN(CCC(F)(F)F)C1","inchi_key":"OXPIPBJZSPYAON-UJNJHQOQSA-N","NameAliasMer":"BRD-K71499021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71504944","pert_iname":"BRD-K71504944","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)CC[C@H]2N(Cc2ccc3OCOc3c2)C1","inchi_key":"OJBHRHOQEWVARJ-TXQUNOLYSA-N","NameAliasMer":"BRD-K71504944","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71515738","pert_iname":"BRD-K71515738","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@H]1[C@@H]2CNC[C@H]1N2S(=O)(=O)c1ccc(F)cc1","inchi_key":"YNRUWZHBZXHABW-ACHVPNTGSA-N","NameAliasMer":"BRD-K71515738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71520313","pert_iname":"BRD-K71520313","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccncc3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"AICRRUIGWBNRBB-JXQFQVJHSA-N","NameAliasMer":"BRD-K71520313","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71523760","pert_iname":"BRD-K71523760","canonical_smiles":"NCCCNC(=S)NCCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1","inchi_key":"AFYANHAOQVXINA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44820542","chembl_id":"CHEMBL1394831","molregno":818715,"PubChem_ID":44820542,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K71523760","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71531260","pert_iname":"BRD-K71531260","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]1O[C@H](CO)[C@@H](NC(=O)CN(C)C)C=C1","inchi_key":"YJKUDHPPBXQQCK-SOLBZPMBSA-N","NameAliasMer":"BRD-K71531260","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71532462","pert_iname":"BRD-K71532462","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)[C@@H]2CCCN2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"PIMBJQHAALXIRA-LKSLQULUSA-N","NameAliasMer":"BRD-K71532462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71533863","pert_iname":"BRD-K71533863","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2CCc1ccccc1","inchi_key":"YMDLGNDEUAJUCM-SMMRIJLZSA-N","NameAliasMer":"BRD-K71533863","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71540055","pert_iname":"BRD-K71540055","canonical_smiles":"CN1CCN(CC1)c1ccc(cc1)-c1csc(n1)N1CCC(CC1)C(N)=O","inchi_key":"UZSQRUFNJFUHKS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338835","NameAliasMer":"BRD-K71540055","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71540580","pert_iname":"BRD-K71540580","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]2N(Cc2ccccc2F)C1","inchi_key":"LTCDBOWOUBSGLM-ZSXPUABSSA-N","NameAliasMer":"BRD-K71540580","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71550516","pert_iname":"BRD-K71550516","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)Nc1ccccc1F","inchi_key":"RUAQTZPJPSJOEM-QZTZHPFYSA-N","NameAliasMer":"BRD-K71550516","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71552149","pert_iname":"BRD-K71552149","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)c1ccccc1","inchi_key":"YSDDRAAKFDNITG-NMLACTOBSA-N","NameAliasMer":"BRD-K71552149","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71552321","pert_iname":"BRD-K71552321","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1cccc(c1)-c1nc(cc2CN([C@H](CCO)c12)[S@](=O)C(C)(C)C)C(=O)NC1CCCC1","inchi_key":"BQTKZBMOPJVAHJ-WXTZLZKPSA-N","is_touchstone":0,"pubchem_cid":"54649469","NameAliasMer":"BRD-K71552321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71555338","pert_iname":"BRD-K71555338","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)N(C)C)cc1","inchi_key":"WPUIFJYVSOAUNQ-RHGYRFJNSA-N","NameAliasMer":"BRD-K71555338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71571889","pert_iname":"BRD-K71571889","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@H]2COc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2C1=O","inchi_key":"UWMJOJNRDSZDAZ-BANSWPFGSA-N","NameAliasMer":"BRD-K71571889","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71574320","pert_iname":"BRD-K71574320","canonical_smiles":"C(Cn1c2nc(cn2c3ccccc13)c4ccccc4)N5CCOCC5","inchi_key":"QLHMVYGKWXGVFG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"706531","NameAliasMer":"BRD-K71574320","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71575663","pert_iname":"BRD-K71575663","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)C[C@@H](CN(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N)c1ccccc1","inchi_key":"ZJDDJVCOZFKVQY-AYFYORAVSA-N","NameAliasMer":"BRD-K71575663","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71585748","pert_iname":"BRD-K71585748","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)CN(C)C)cc34)[C@@H](CO)O2","inchi_key":"YCZDHCVCWSKGTE-DOYXTRFRSA-N","NameAliasMer":"BRD-K71585748","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71585907","pert_iname":"BRD-K71585907","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc3ncc(C#CCN(C)C)cc3C1=O","inchi_key":"UOHQMYXKCBJNRU-RLSLOFABSA-N","is_touchstone":0,"pubchem_cid":"54625472","NameAliasMer":"BRD-K71585907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71590271","pert_iname":"BRD-K71590271","canonical_smiles":"CCC(=O)N1C[C@]2(CCN(Cc3ccc(Cl)cc3)CC2)c2c([C@@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"XDANQGKQJDFUGD-DEOSSOPVSA-N","NameAliasMer":"BRD-K71590271","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71599932","pert_iname":"BRD-K71599932","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"LCGKYSOTAAWDQI-SQQWPVGBSA-N","is_touchstone":0,"pubchem_cid":"44490330","NameAliasMer":"BRD-K71599932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71604153","pert_iname":"BRD-K71604153","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)NC[C@H]1C","inchi_key":"ULFQVHHILZHREN-ZMPRRUGASA-N","NameAliasMer":"BRD-K71604153","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71611609","pert_iname":"BRD-K71611609","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccncc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)NC5CCCC5)cc34","inchi_key":"CSQKNNUUWCECGY-YALMDMJRSA-N","NameAliasMer":"BRD-K71611609","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71612465","pert_iname":"BRD-K71612465","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3CC1=O","inchi_key":"GJYWPGQZJRIMRE-MZXMJASYSA-N","is_touchstone":0,"pubchem_cid":"44507273","chembl_id":"CHEMBL2140960","molregno":1412911,"PubChem_ID":44507273,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K71612465","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71614913","pert_iname":"BRD-K71614913","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)C)cc3C1=O","inchi_key":"MOSVBDAIGOGSPE-HGPRPZRGSA-N","is_touchstone":0,"pubchem_cid":"44620686","NameAliasMer":"BRD-K71614913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71625503","pert_iname":"BRD-K71625503","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(C)c2)OCc3cnnn3CCCC1=O","inchi_key":"JFBDPIUUNLHCPK-ZRCGQRJVSA-N","NameAliasMer":"BRD-K71625503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71631401","pert_iname":"BRD-K71631401","canonical_smiles":"CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1ccncc1)C(=O)NCCc1ccncc1","inchi_key":"UNXBJJPJSXSVQI-GIEABIOQSA-N","NameAliasMer":"BRD-K71631401","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71636675","pert_iname":"BRD-K71636675","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)Nc1cccc(F)c1","inchi_key":"UCBYLLYLADIOJP-CQOQZXRMSA-N","NameAliasMer":"BRD-K71636675","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71650306","pert_iname":"BRD-K71650306","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)NCc3cccc(F)c3)CC[C@@H]2N(C1)C(=O)c1ccncc1","inchi_key":"VWRSVZSWDSMGOW-LNRXMEIDSA-N","NameAliasMer":"BRD-K71650306","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71670746","pert_iname":"BRD-K71670746","canonical_smiles":"OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O","inchi_key":"QEJXXVDHLHDWRM-GRKNLSHJSA-N","is_touchstone":0,"pubchem_cid":"24868572","NameAliasMer":"BRD-K71670746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71672626","pert_iname":"BRD-K71672626","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)C2CC2)c2ccccc12","inchi_key":"MLZRXUBZBZJSSG-HKBOAZHASA-N","NameAliasMer":"BRD-K71672626","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71672862","pert_iname":"BRD-K71672862","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","inchi_key":"CUCZIJHOBJDKMN-DRSNIGMVSA-N","NameAliasMer":"BRD-K71672862","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71673735","pert_iname":"BRD-K71673735","canonical_smiles":"COc1ccc(NC(=O)N2C[C@@]3(C2)CN([C@H](CO)c2[nH]c4cc(OC)ccc4c32)C(C)=O)cc1","inchi_key":"UIFOPIDNNYHIHJ-OAQYLSRUSA-N","NameAliasMer":"BRD-K71673735","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71674109","pert_iname":"BRD-K71674109","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccc5OCOc5c4)O[C@H]3CO)c2c1","inchi_key":"ZGEAGHWTKPKCOK-ZRIJYVCPSA-N","NameAliasMer":"BRD-K71674109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71701252","pert_iname":"BRD-K71701252","canonical_smiles":"CC(=O)N1CCOc2cc(ccc12)S(=O)(=O)NCC3CCC(CC3)C(=O)Nc4cccc(C)c4","inchi_key":"HQFCKBKVOWOQIQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6626036","NameAliasMer":"BRD-K71701252","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71710045","pert_iname":"BRD-K71710045","canonical_smiles":"CC(C)[C@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"RFSXMDVZFWHRJB-GHIUXRNCSA-N","NameAliasMer":"BRD-K71710045","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71714567","pert_iname":"BRD-K71714567","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)NCc3ccccc3)CC[C@@H]2N(C1)C(=O)c1ccccc1F","inchi_key":"SAIBSAHLIFBZIR-JFSTXAPLSA-N","is_touchstone":0,"pubchem_cid":"54660375","NameAliasMer":"BRD-K71714567","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71718338","pert_iname":"BRD-K71718338","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"OJLJDVMGKDSXAU-NZJKTDFXSA-N","NameAliasMer":"BRD-K71718338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71732099","pert_iname":"BRD-K71732099","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)C6CCOCC6)cc45","inchi_key":"AJGJMULVCJFZBU-GJPOJPNFSA-N","NameAliasMer":"BRD-K71732099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71741980","pert_iname":"BRD-K71741980","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)OCc4cnnn4CCCC1=O","inchi_key":"CUSMSBFNEHNGNQ-JWZKTCGFSA-N","NameAliasMer":"BRD-K71741980","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71742078","pert_iname":"BRD-K71742078","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)Cc3ccc(cc3)c4ccccc4)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"KRCYYDXJFSFYMC-MKGJDZFWSA-N","is_touchstone":0,"pubchem_cid":"44485525","NameAliasMer":"BRD-K71742078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71742963","pert_iname":"BRD-K71742963","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"SNGIXDWGPLKZOT-QURKWHOCSA-N","NameAliasMer":"BRD-K71742963","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71746288","pert_iname":"BRD-K71746288","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3c(NS(=O)(=O)c4cccs4)cccc3C1=O","inchi_key":"IMPBBHMDJCWLCX-XFAGBWLFSA-N","is_touchstone":0,"pubchem_cid":"44494883","NameAliasMer":"BRD-K71746288","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71746704","pert_iname":"BRD-K71746704","canonical_smiles":"CCOC(=O)CCc1cnccc1c2cccc(OC)c2O","inchi_key":"SYJUMXSONCVVDZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"10402601","NameAliasMer":"BRD-K71746704","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71752918","pert_iname":"BRD-K71752918","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1ccccc1","inchi_key":"YLLZUOSUTCBCJJ-WUHBCXKYSA-N","NameAliasMer":"BRD-K71752918","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71761800","pert_iname":"BRD-K71761800","canonical_smiles":"CCN1[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)Nc1ccccc1","inchi_key":"OPFBOJMKCVWWQL-LGKPFJOYSA-N","NameAliasMer":"BRD-K71761800","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71761811","pert_iname":"BRD-K71761811","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NC3CCCCC3)O[C@H]2COc2ccc(NS(C)(=O)=O)cc2C1=O","inchi_key":"VOOHCFNIWPJMMM-CUWPLCDZSA-N","NameAliasMer":"BRD-K71761811","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71777270","pert_iname":"BRD-K71777270","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@H](CO)N([C@@H]1C#N)S(C)(=O)=O","inchi_key":"DINYZOMRIFESDL-AABGKKOBSA-N","NameAliasMer":"BRD-K71777270","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71779338","pert_iname":"BRD-K71779338","canonical_smiles":"CC(C)NC(=O)NCC[C@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1","inchi_key":"JVYCUASVIANWPE-KZNAEPCWSA-N","NameAliasMer":"BRD-K71779338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71781760","pert_iname":"BRD-K71781760","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1ccccn1","inchi_key":"ICZJHRYDJKYLQD-HOOSLVGPSA-N","NameAliasMer":"BRD-K71781760","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71795383","pert_iname":"BRD-K71795383","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1cccc(c1)C#N)C(=O)N1CCCCC1","inchi_key":"QJZRVXNBJYVZFW-KJKFISAKSA-N","NameAliasMer":"BRD-K71795383","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71799397","pert_iname":"BRD-K71799397","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO","inchi_key":"XDPGLRIFEVLTPI-PBEJRMEISA-N","NameAliasMer":"BRD-K71799397","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71805031","pert_iname":"BRD-K71805031","canonical_smiles":"COCC(=O)N1[C@@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)-c1cccnc1","inchi_key":"NONDGOMIDWLUNU-AOIWGVFYSA-N","NameAliasMer":"BRD-K71805031","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71819159","pert_iname":"BRD-K71819159","canonical_smiles":"COCC(=O)N(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO)c3ccccc3F","inchi_key":"YKCDBQLHOOFCLT-DRSNIGMVSA-N","NameAliasMer":"BRD-K71819159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71835137","pert_iname":"BRD-K71835137","canonical_smiles":"CCOC(=O)c1sc(SCc2ccccc2)c3C(=O)CC(C)(C)Cc13","inchi_key":"XFYSUPHMJSFOLU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2778741","chembl_id":"CHEMBL1717143","molregno":1097874,"PubChem_ID":2778741,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K71835137","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71944937","pert_iname":"BRD-K71944937","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)S(=O)(=O)c1ccccc1C","inchi_key":"YGJZTJCUYCBWQH-RQTOMXEWSA-N","NameAliasMer":"BRD-K71944937","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72010491","pert_iname":"BRD-K72010491","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(C1)C(=O)c1cccnc1)C(=O)NC(C)C","inchi_key":"PVPFWHYBAZYTSA-HXUWFJFHSA-N","NameAliasMer":"BRD-K72010491","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72055444","pert_iname":"BRD-K72055444","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc3ncc(cc3C1=O)c4ccccc4F","inchi_key":"NAZKFJIDOIPBCY-DGUDUIIESA-N","is_touchstone":0,"pubchem_cid":"54619462","NameAliasMer":"BRD-K72055444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72061918","pert_iname":"BRD-K72061918","canonical_smiles":"CCCNC(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1ccc(OC)cc1","inchi_key":"MHHJYUYHFZQAMB-AERCQKQUSA-N","NameAliasMer":"BRD-K72061918","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72072919","pert_iname":"BRD-K72072919","canonical_smiles":"CN(C)CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)Nc1cc(F)ccc1F","inchi_key":"CIBCEUNPWMQAQP-VVBCARDSSA-N","NameAliasMer":"BRD-K72072919","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72081524","pert_iname":"BRD-K72081524","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCCc4ccccc4)O[C@@H]3CO)c2c1","inchi_key":"TVZJESBMTOHXDE-LHWDRQQYSA-N","NameAliasMer":"BRD-K72081524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72095065","pert_iname":"BRD-K72095065","canonical_smiles":"CCCN(C)C[C@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"ZBAWZCZLBCSXDL-OHUGHZGNSA-N","NameAliasMer":"BRD-K72095065","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72098339","pert_iname":"BRD-K72098339","canonical_smiles":"COc1cc(CN2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(C=Cc3ccccc3)cc2)cc(OC)c1","inchi_key":"IDJJNZCYLDKCGS-IWVLWSEHSA-N","NameAliasMer":"BRD-K72098339","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72109199","pert_iname":"BRD-K72109199","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]2N(C1)C(=O)Nc1cc(Cl)cc(Cl)c1","inchi_key":"IDLNHXHJUITYBI-NMLBUPMWSA-N","NameAliasMer":"BRD-K72109199","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72114074","pert_iname":"BRD-K72114074","canonical_smiles":"COCC(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)c2ccccc2F)c2ccccc12","inchi_key":"FNVQGPHQAOFVNP-CMKODMSKSA-N","NameAliasMer":"BRD-K72114074","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72118202","pert_iname":"BRD-K72118202","canonical_smiles":"COc1cccc(NC(=O)Nc2ccc3OC[C@H]4O[C@H](CC(=O)NCCc5ccccc5)CC[C@H]4N(C)C(=O)c3c2)c1","inchi_key":"UEIQSFPBDLFQGU-BOSLPAGOSA-N","NameAliasMer":"BRD-K72118202","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72128077","pert_iname":"BRD-K72128077","canonical_smiles":"CCN1C[C@@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(Br)cc1","inchi_key":"YPNLXOUGQFNUKR-VNHYZAJKSA-N","NameAliasMer":"BRD-K72128077","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72147201","pert_iname":"BRD-K72147201","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"CZHSEBKISOBDGL-HHJKRLRDSA-N","is_touchstone":0,"pubchem_cid":"54629095","NameAliasMer":"BRD-K72147201","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72150200","pert_iname":"BRD-K72150200","canonical_smiles":"Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccccc3Cl)CC[C@@H]12","inchi_key":"JLFHHDVKVXKGLO-SKWRMQMOSA-N","NameAliasMer":"BRD-K72150200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72193580","pert_iname":"BRD-K72193580","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C1=O","inchi_key":"BNEDOCMZXPXXCZ-VTJXTGGHSA-N","NameAliasMer":"BRD-K72193580","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72195772","pert_iname":"BRD-K72195772","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCc3cnnn3CCCC1=O","inchi_key":"NJZPXWDDBMYIMJ-LQWHRVPQSA-N","NameAliasMer":"BRD-K72195772","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72199653","pert_iname":"BRD-K72199653","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)Nc3cn(C)nc3C)O[C@@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"KFDLRFOLOVMTJG-WNOPAQSVSA-N","NameAliasMer":"BRD-K72199653","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72204100","pert_iname":"BRD-K72204100","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(c2)C(F)(F)F)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"HSJIFMVKIOATEF-GTNJKRJXSA-N","NameAliasMer":"BRD-K72204100","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72382350","pert_iname":"BRD-K72382350","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1cccc(c1)-c1nc(cc2CN([C@H](CCO)c12)[S@](=O)C(C)(C)C)C(=O)NC1CCCCC1","inchi_key":"BMIDXELBLGAQFU-FSZSIQPOSA-N","is_touchstone":0,"pubchem_cid":"54649466","NameAliasMer":"BRD-K72382350","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72429558","pert_iname":"BRD-K72429558","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)C)cc3C1=O","inchi_key":"JQKHDUWQEWCERO-LLTQPOKBSA-N","is_touchstone":0,"pubchem_cid":"44487546","NameAliasMer":"BRD-K72429558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72430479","pert_iname":"BRD-K72430479","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"AOJFCTBUJGGREB-VHSZZVNMSA-N","is_touchstone":0,"pubchem_cid":"54628725","NameAliasMer":"BRD-K72430479","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72451078","pert_iname":"BRD-K72451078","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1","inchi_key":"WFGAJOALFFTPKS-HYFFOGBASA-N","NameAliasMer":"BRD-K72451078","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72460946","pert_iname":"BRD-K72460946","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"SUHQAMSFJCSMJM-FIAZIHOUSA-N","NameAliasMer":"BRD-K72460946","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72490684","pert_iname":"BRD-K72490684","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](CN(C)Cc4ccc5OCOc5c4)[C@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1","inchi_key":"NGRSXEMLDRQNMH-PHKGMDLESA-N","NameAliasMer":"BRD-K72490684","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72504866","pert_iname":"BRD-K72504866","canonical_smiles":"CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(c1)C(=O)N3CCN(CC3)c4cccc(C)c4C","inchi_key":"VRSJAHQGJHDACS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2440433","chembl_id":"CHEMBL1385076","molregno":808960,"PubChem_ID":2440433,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K72504866","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72505034","pert_iname":"BRD-K72505034","canonical_smiles":"C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O","inchi_key":"LYLZBZSQPMJUOG-HYRHMTOGSA-N","is_touchstone":0,"pubchem_cid":"44507722","NameAliasMer":"BRD-K72505034","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72515004","pert_iname":"BRD-K72515004","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@@H]2Oc3cc(ccc3S(=O)(=O)N(C[C@@H]2C)[C@H](C)CO)C4=CCCCC4","inchi_key":"PIKMQEDGBFJLCE-ISCCLHIJSA-N","NameAliasMer":"BRD-K72515004","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72739597","pert_iname":"BRD-K72739597","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)NCc5ccccc5F)O[C@H]4CO)c3c2","inchi_key":"UQAGOAYYXRCKNS-YFRXONQNSA-N","NameAliasMer":"BRD-K72739597","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72773830","pert_iname":"BRD-K72773830","canonical_smiles":"CN(C)C(=O)c1cc2CN([C@@H](CCO)c2c(n1)-c1cccc(c1)C1=CCCCC1)S(C)(=O)=O","inchi_key":"LPZDDWHKVMJKKY-QFIPXVFZSA-N","NameAliasMer":"BRD-K72773830","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72787581","pert_iname":"BRD-K72787581","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"QUGGTUJVTWBVOW-HOIFWPIMSA-N","NameAliasMer":"BRD-K72787581","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72795491","pert_iname":"BRD-K72795491","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@H](C)NC[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","inchi_key":"AZDABJQXNZGANX-ZRGWGRIASA-N","NameAliasMer":"BRD-K72795491","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72798501","pert_iname":"BRD-K72798501","canonical_smiles":"COc1ccc(cc1)-c1ccc2[C@@H]3[C@@H]([C@@H](CO)[C@H](Cn2c1=O)N3C(=O)c1cnccn1)C(=O)N(C)C","inchi_key":"BKGRDMUHEKXYSB-XSEFMFLKSA-N","NameAliasMer":"BRD-K72798501","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72801689","pert_iname":"BRD-K72801689","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2F)OCc3cn(CCCC1=O)nn3","inchi_key":"UGDLKAPALXLDHQ-FIKGOQFSSA-N","NameAliasMer":"BRD-K72801689","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72808738","pert_iname":"BRD-K72808738","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C1=O","inchi_key":"GTUQXIUJJGJFLR-QNBZCSHPSA-N","is_touchstone":0,"pubchem_cid":"54615827","NameAliasMer":"BRD-K72808738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72814870","pert_iname":"BRD-K72814870","canonical_smiles":"COc1cccc(CN2CCCCN3[C@@H](CO)[C@H]([C@H]3C2)c2ccc(cc2)-c2cccnc2)c1","inchi_key":"KHWAIWRVNCDSPP-PKTNWEFCSA-N","NameAliasMer":"BRD-K72814870","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72869385","pert_iname":"BRD-K72869385","canonical_smiles":"CN(C[C@H]1[C@@H]([C@H](CO)N1CC1CC1)c1ccc(cc1)C1=CCCCC1)C(C)=O","inchi_key":"RMSBTBYDSRQQAX-HJOGWXRNSA-N","is_touchstone":0,"pubchem_cid":"54651752","NameAliasMer":"BRD-K72869385","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72872827","pert_iname":"BRD-K72872827","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3OC)ccc2OC[C@@H](C)N(C)C[C@@H]1C","inchi_key":"MQWQDAVBIBJDRV-HOOSLVGPSA-N","NameAliasMer":"BRD-K72872827","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72913684","pert_iname":"BRD-K72913684","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"XAIVFDZMYNDCMN-RSOWOKRSSA-N","NameAliasMer":"BRD-K72913684","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72913953","pert_iname":"BRD-K72913953","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"PRNQDRDIWPOXBY-JIXXDEQJSA-N","is_touchstone":0,"pubchem_cid":"54615070","NameAliasMer":"BRD-K72913953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72913973","pert_iname":"BRD-K72913973","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc3ncc(C#CC4(O)CCCC4)cc3C1=O","inchi_key":"FLFHXFOLABGIIH-ROKPMTFOSA-N","NameAliasMer":"BRD-K72913973","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K73418978","pert_iname":"BRD-K73418978","canonical_smiles":"CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O","inchi_key":"YUXQQBVTNNWDQF-KCZVDYSFSA-N","is_touchstone":0,"pubchem_cid":"23806106","NameAliasMer":"BRD-K73418978","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K73483999","pert_iname":"BRD-K73483999","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2cnccn2)CC[C@H]1NC(=O)c1ccc2OCOc2c1","inchi_key":"OAEJMSHQDKFBTQ-SPYBWZPUSA-N","NameAliasMer":"BRD-K73483999","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K73522157","pert_iname":"BRD-K73522157","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)NCc4ccccc4F)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"MAZJZTZSELFTOO-RZFNWQHOSA-N","NameAliasMer":"BRD-K73522157","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K73542906","pert_iname":"BRD-K73542906","canonical_smiles":"CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"JAWXPOQCFIAERV-OPYAIIAOSA-N","NameAliasMer":"BRD-K73542906","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73543260","pert_iname":"BRD-K73543260","canonical_smiles":"CC(C)NC(=O)N1C[C@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"ZXHLHOGBZBVYND-ISEXOWIKSA-N","NameAliasMer":"BRD-K73543260","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K73555595","pert_iname":"BRD-K73555595","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3OC)ccc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"VZMYSNMKMPUTCO-GSHUGGBRSA-N","NameAliasMer":"BRD-K73555595","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73558711","pert_iname":"BRD-K73558711","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)NCCc5ccccc5)O[C@H]4CO)c3c2)cc1","inchi_key":"FOSRSIPYUZSGIW-HGAMEBRSSA-N","NameAliasMer":"BRD-K73558711","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K73573525","pert_iname":"BRD-K73573525","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@H](NC(=O)Nc2ccc3OCOc3c2)C=C1)c1ccccc1","inchi_key":"UDMIDSQAUXVXMN-KBZIOIMTSA-N","NameAliasMer":"BRD-K73573525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73575094","pert_iname":"BRD-K73575094","canonical_smiles":"CN1CCN(CC1)C(=O)c1cc2CN([C@H](CCO)c2c(n1)-c1cccc(c1)-c1ccc(cc1)C#N)[S@](=O)C(C)(C)C","inchi_key":"QBIQCDDCSMFVTJ-GIEABIOQSA-N","NameAliasMer":"BRD-K73575094","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73592400","pert_iname":"BRD-K73592400","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"HTMJKWITGYZJOG-XHOYROJHSA-N","NameAliasMer":"BRD-K73592400","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K73602693","pert_iname":"BRD-K73602693","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"MWWDCVWIRARQFX-RZDWVWPCSA-N","is_touchstone":0,"pubchem_cid":"44502292","NameAliasMer":"BRD-K73602693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73610817","pert_iname":"BRD-K73610817","canonical_smiles":"Oc1c(CN2CCCC2)cc(COCc3ccccc3)c4cccnc14","inchi_key":"LTGLGIQQZXSLLF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3426979","NameAliasMer":"BRD-K73610817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73627655","pert_iname":"BRD-K73627655","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CCC(F)(F)F)O1","inchi_key":"NGKDTDLAKVOKMV-LOWDOPEQSA-N","NameAliasMer":"BRD-K73627655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73639776","pert_iname":"BRD-K73639776","canonical_smiles":"CCCNC(=O)N[C@H]1CC[C@H](CCn2cc(nn2)-c2cccc(F)c2)O[C@H]1CO","inchi_key":"BSYBIQMXMHXRRQ-AOIWGVFYSA-N","NameAliasMer":"BRD-K73639776","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73642355","pert_iname":"BRD-K73642355","canonical_smiles":"CCN(C[C@@H]1N[C@@H](CO)[C@H]1c1ccccc1)C(=O)c1ccncc1","inchi_key":"NGOYQTUHARRYEH-BZSNNMDCSA-N","is_touchstone":0,"pubchem_cid":"54651227","NameAliasMer":"BRD-K73642355","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73643601","pert_iname":"BRD-K73643601","canonical_smiles":"C/C=C/c1cnc2O[C@H](CN(C)Cc3cccc(c3)C(=O)O)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"FNIHZEFWPVWWQI-DVUHTVQOSA-N","NameAliasMer":"BRD-K73643601","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K73664775","pert_iname":"BRD-K73664775","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C1=O","inchi_key":"YKADZYQVAJPHMU-XXMCNVCZSA-N","is_touchstone":0,"pubchem_cid":"44502750","NameAliasMer":"BRD-K73664775","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K73674426","pert_iname":"BRD-K73674426","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](C)CCCCO[C@@H](CN(C)CC4CC4)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","inchi_key":"NRXGVPPIKRTMIX-BSFYYBBGSA-N","NameAliasMer":"BRD-K73674426","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73679670","pert_iname":"BRD-K73679670","canonical_smiles":"CCN(C[C@H]1N[C@H](CO)[C@@H]1c1ccc(cc1)-c1cccc(F)c1)C(=O)CN(C)C","inchi_key":"JFPSSIPVMNONBM-MQSCRBSSSA-N","NameAliasMer":"BRD-K73679670","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73680494","pert_iname":"BRD-K73680494","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3C(=O)N2C)O1","inchi_key":"QTFAPORQFWHYLC-ZTNFWEORSA-N","NameAliasMer":"BRD-K73680494","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73688688","pert_iname":"BRD-K73688688","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"OISGRMDYSXSLAB-JKTDJZPLSA-N","NameAliasMer":"BRD-K73688688","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73701301","pert_iname":"BRD-K73701301","canonical_smiles":"COc1cccc(c1)-c1cn(CC[C@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)[C@@H](CO)O2)nn1","inchi_key":"LQIYJTVMCFCXBS-JCTONOIOSA-N","NameAliasMer":"BRD-K73701301","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73701691","pert_iname":"BRD-K73701691","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2COc2ccc(NS(=O)(=O)c3ccccc3F)cc2C1=O","inchi_key":"WCNQFBRPFNRKRV-WSHBGFIESA-N","NameAliasMer":"BRD-K73701691","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73707305","pert_iname":"BRD-K73707305","canonical_smiles":"N#Cc1ccc(Oc2cccnc2)cc1C#N","inchi_key":"PLUZIFDYUWBQSQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"882273","chembl_id":"CHEMBL1728910","molregno":1109641,"PubChem_ID":882273,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K73707305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73716473","pert_iname":"BRD-K73716473","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"WNHZFTQVONQUSH-QOJCHSLYSA-N","NameAliasMer":"BRD-K73716473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73722380","pert_iname":"BRD-K73722380","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CC1CC1)C[C@]31CCN(CC1)C(=O)Nc1cccc(F)c1","inchi_key":"QYNZWUQEWSOVAR-DEOSSOPVSA-N","NameAliasMer":"BRD-K73722380","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73737710","pert_iname":"BRD-K73737710","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"LMYACBAJSFEPOG-ZJXZHUIYSA-N","NameAliasMer":"BRD-K73737710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73769216","pert_iname":"BRD-K73769216","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H](C#N)N1S(=O)(=O)Cc1ccccc1)c1ccccc1","inchi_key":"SEDZELNMUHOWSZ-KZNAEPCWSA-N","NameAliasMer":"BRD-K73769216","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73788182","pert_iname":"BRD-K73788182","canonical_smiles":"CCCN1[C@H](CO)[C@@H]([C@H]1CN(CC)C(=O)c1ccccn1)c1ccc(C=CC)cc1","inchi_key":"ZDDUBPABKWWDDN-JTKUZPROSA-N","is_touchstone":0,"pubchem_cid":"60193408","NameAliasMer":"BRD-K73788182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73804145","pert_iname":"BRD-K73804145","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"KOLIFEMIJDNSLG-CEYNDMKZSA-N","NameAliasMer":"BRD-K73804145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73804157","pert_iname":"BRD-K73804157","canonical_smiles":"CC(C)NC(=O)N[C@H]1C=C[C@@H](CC(=O)NC2Cc3ccccc3C2)O[C@H]1CO","inchi_key":"PBTCYEHOLZFKGG-FHWLQOOXSA-N","NameAliasMer":"BRD-K73804157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73809982","pert_iname":"BRD-K73809982","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@H](CC(=O)NCc5ccccc5F)O[C@H]4CO)c3c2","inchi_key":"UQAGOAYYXRCKNS-BYAUNOKSSA-N","NameAliasMer":"BRD-K73809982","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73819439","pert_iname":"BRD-K73819439","canonical_smiles":"[O-][N+](=O)c1ccc(/C=N/NC(=O)CNc2cccc(c2)[N+](=O)[O-])o1","inchi_key":"OTCNRYJGZMAWRN-VIZOYTHASA-N","is_touchstone":0,"pubchem_cid":"6872741","chembl_id":"CHEMBL1729277","molregno":1110008,"PubChem_ID":6872741,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K73819439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73824371","pert_iname":"BRD-K73824371","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CC2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"GOHLAUSVLSRLLT-OSWQYVSFSA-N","NameAliasMer":"BRD-K73824371","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73825454","pert_iname":"BRD-K73825454","canonical_smiles":"COc1ccc2c3c([C@H](CO)NC[C@]33CCN(Cc4cc(on4)-c4ccccc4)CC3)n(C)c2c1","inchi_key":"HCLVZZGDPKTERY-QHCPKHFHSA-N","NameAliasMer":"BRD-K73825454","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73832524","pert_iname":"BRD-K73832524","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)CCN4CCOCC4)cc3C1=O","inchi_key":"FBDVMTHRQHSDLA-RXYILKCJSA-N","NameAliasMer":"BRD-K73832524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73837493","pert_iname":"BRD-K73837493","canonical_smiles":"CCCNC(=O)c1cc2CN([C@H](CCO)c2c(n1)-c1cccc(c1)-c1cccc(F)c1)[S@](=O)C(C)(C)C","inchi_key":"FSCHPCZBUZXFPL-TWEZTRHFSA-N","NameAliasMer":"BRD-K73837493","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73838803","pert_iname":"BRD-K73838803","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)c3cccc(F)c3)c3ccccc23)N1C(=O)C1CCOCC1","inchi_key":"RAIYMEHSZRPCGC-FDFHNCONSA-N","NameAliasMer":"BRD-K73838803","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73843002","pert_iname":"BRD-K73843002","canonical_smiles":"COc1ccccc1C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N([C@H]1C#N)C(=O)C1CC1","inchi_key":"VFHDDKSZNLSDOB-XJUOHMSHSA-N","NameAliasMer":"BRD-K73843002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73860091","pert_iname":"BRD-K73860091","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@@H]1NC(=O)C1CCOCC1","inchi_key":"BBKVVMQWFBDXMC-GBESFXJTSA-N","NameAliasMer":"BRD-K73860091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73871495","pert_iname":"BRD-K73871495","canonical_smiles":"CCCC#Cc1cnc2O[C@@H](CN(C)C(=O)CCN3CCCCC3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"VKSOWNIUNHUMMN-FBLLAGFSSA-N","NameAliasMer":"BRD-K73871495","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73873786","pert_iname":"BRD-K73873786","canonical_smiles":"CC(C)NC(=O)NCC[C@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1","inchi_key":"JVYCUASVIANWPE-SQNIBIBYSA-N","NameAliasMer":"BRD-K73873786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73876582","pert_iname":"BRD-K73876582","canonical_smiles":"COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3ccc(cc3)C(F)(F)F)[C@@H](CO)O2)nn1","inchi_key":"ZOURSNKVQGBTHH-RCCFBDPRSA-N","is_touchstone":0,"pubchem_cid":"54638469","NameAliasMer":"BRD-K73876582","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73888531","pert_iname":"BRD-K73888531","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)Oc3c(NC(=O)Nc4ccc(cc4)C(F)(F)F)cccc3C1=O","inchi_key":"DGVXOYJWIGFWKL-LLJLJFOGSA-N","is_touchstone":0,"pubchem_cid":"44486204","chembl_id":"CHEMBL3188250","molregno":1677541,"PubChem_ID":44486204,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K73888531","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73895377","pert_iname":"BRD-K73895377","canonical_smiles":"CN1[C@@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)-c1cccc(c1)C#N)C(=O)CC1CC1","inchi_key":"FSPATWAOIFILJZ-OPHFCASCSA-N","NameAliasMer":"BRD-K73895377","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73898073","pert_iname":"BRD-K73898073","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccccc2OC)C[C@H]1C","inchi_key":"ZMJDYVBEASXUEV-MVYHEMRASA-N","NameAliasMer":"BRD-K73898073","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73911580","pert_iname":"BRD-K73911580","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O","inchi_key":"AHLJWBISIVXZIU-XFAGBWLFSA-N","NameAliasMer":"BRD-K73911580","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73919378","pert_iname":"BRD-K73919378","canonical_smiles":"CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)CN2CCOCC2)c2ccccc12","inchi_key":"BIVWTSHLSFNMQV-GGPKGHCWSA-N","NameAliasMer":"BRD-K73919378","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K74094800","pert_iname":"BRD-K74094800","canonical_smiles":"COc1cccc(CNC(=O)c2cc3CN([C@@H](CCO)c3c(n2)-c2cccc(c2)-c2ccncc2)[S@@](=O)C(C)(C)C)c1","inchi_key":"GIUILNXHKTVBSA-WHAQVLKXSA-N","NameAliasMer":"BRD-K74094800","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K74132270","pert_iname":"BRD-K74132270","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)CCCC(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"QFSKOESEFSVCGT-WMQCIHAUSA-N","NameAliasMer":"BRD-K74132270","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74133758","pert_iname":"BRD-K74133758","canonical_smiles":"CC(C)NC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C11CN(Cc2cc(F)cc(F)c2)C1","inchi_key":"SVXWXLSVIRAYID-LEWJYISDSA-N","NameAliasMer":"BRD-K74133758","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74140407","pert_iname":"BRD-K74140407","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)-c2ccccc2)CC[C@@H]1NC(=O)Cc1ccccn1","inchi_key":"HKZRXKNGDCOEMV-JAXLGGSGSA-N","NameAliasMer":"BRD-K74140407","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74144406","pert_iname":"BRD-K74144406","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(CC3)S(C)(=O)=O)C(=O)CN(C)C)n(C)c2c1","inchi_key":"FSKDQLZOIAFXNF-LJQANCHMSA-N","NameAliasMer":"BRD-K74144406","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K74149575","pert_iname":"BRD-K74149575","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccn2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"WYDHQCWIOCTAOJ-NROSNUSPSA-N","NameAliasMer":"BRD-K74149575","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K74152472","pert_iname":"BRD-K74152472","canonical_smiles":"COc1ccccc1CN1[C@H](CO)[C@@H]2[C@H]1CN(C(=O)C1CCCCC1)c1ccccc21","inchi_key":"WTXSGWSQTIWVGJ-OYRHQHFDSA-N","NameAliasMer":"BRD-K74152472","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K74192638","pert_iname":"BRD-K74192638","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Cc2ccncc2)CC[C@H]1NC(=O)C1CCC1","inchi_key":"CZXCLXHYAUMTPI-KZNAEPCWSA-N","NameAliasMer":"BRD-K74192638","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K74211371","pert_iname":"BRD-K74211371","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"FWFBMTYWKZBKQZ-JKSBSHDWSA-N","NameAliasMer":"BRD-K74211371","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74227932","pert_iname":"BRD-K74227932","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1cccnc1","inchi_key":"REQXYHQUJXPQQP-GIFXNVAJSA-N","NameAliasMer":"BRD-K74227932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74228917","pert_iname":"BRD-K74228917","canonical_smiles":"CCOc1ccc2NC(C)(C)c3ss/c(=Nc4ccc(NC(=O)C)cc4)/c3-c2c1","inchi_key":"UYNPWJSSBBHQHC-FLFQWRMESA-N","is_touchstone":0,"pubchem_cid":"1635461","NameAliasMer":"BRD-K74228917","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K74260403","pert_iname":"BRD-K74260403","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C)C[C@@H]1C","inchi_key":"DDFPKKGQTCCPIA-SUNYJGFJSA-N","NameAliasMer":"BRD-K74260403","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K74316684","pert_iname":"BRD-K74316684","canonical_smiles":"CCN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(cc1)C1=CCCC1)C(=O)c1cccnc1","inchi_key":"OBYQZMKDECEVCN-XPWALMASSA-N","is_touchstone":0,"pubchem_cid":"54651401","NameAliasMer":"BRD-K74316684","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74318028","pert_iname":"BRD-K74318028","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"WBCPGODJHKXDGU-JVAFGIKQSA-N","is_touchstone":0,"pubchem_cid":"56835306","NameAliasMer":"BRD-K74318028","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74327009","pert_iname":"BRD-K74327009","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)CC1CC1)-c1ccccc1","inchi_key":"MBJPQUOUDOTXDS-RZFNWQHOSA-N","NameAliasMer":"BRD-K74327009","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74329753","pert_iname":"BRD-K74329753","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"PRNQDRDIWPOXBY-CLFOAKAGSA-N","NameAliasMer":"BRD-K74329753","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74338856","pert_iname":"BRD-K74338856","canonical_smiles":"CC(=O)N1[C@H](CO)[C@H](c2ccccc2)C11CN(C1)C(=O)Cc1ccccc1","inchi_key":"WRQVGPWQOMBXQV-CTNGQTDRSA-N","NameAliasMer":"BRD-K74338856","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74341727","pert_iname":"BRD-K74341727","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1","inchi_key":"ADXBMBRYFBFALA-YCSHWKNNSA-N","NameAliasMer":"BRD-K74341727","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K74348865","pert_iname":"BRD-K74348865","canonical_smiles":"Fc1cc(F)c(c(F)c1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3","inchi_key":"CPCQVWWYBOKMRU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142157","chembl_id":"CHEMBL1903305","molregno":1243876,"PubChem_ID":44142157,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K74348865","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74370838","pert_iname":"BRD-K74370838","canonical_smiles":"CCCNC(=O)N[C@H]1C=C[C@H](CC(=O)NCCc2ccccc2)O[C@H]1CO","inchi_key":"UYZCTKNUILRIOW-SQNIBIBYSA-N","NameAliasMer":"BRD-K74370838","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74378303","pert_iname":"BRD-K74378303","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","inchi_key":"QARSUPNDRVVANH-IXFSTUDKSA-N","NameAliasMer":"BRD-K74378303","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74390607","pert_iname":"BRD-K74390607","canonical_smiles":"COCC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCc1ccc(Cl)cc1","inchi_key":"XHJSWNOOJCOHJI-XHSDSOJGSA-N","NameAliasMer":"BRD-K74390607","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74407269","pert_iname":"BRD-K74407269","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"UVSCGJDGVAXROK-PQKZQXQFSA-N","NameAliasMer":"BRD-K74407269","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74415279","pert_iname":"BRD-K74415279","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"JAGIWDBBTZXSHW-GQOYEBEOSA-N","NameAliasMer":"BRD-K74415279","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74428993","pert_iname":"BRD-K74428993","canonical_smiles":"O[C@H]1COC[C@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@@H]2N(Cc2ccccc2F)C1","inchi_key":"LTCDBOWOUBSGLM-RMVXJAJNSA-N","NameAliasMer":"BRD-K74428993","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74429632","pert_iname":"BRD-K74429632","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"RRCKKFPVDDPSKT-CUWPLCDZSA-N","NameAliasMer":"BRD-K74429632","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74436011","pert_iname":"BRD-K74436011","canonical_smiles":"COc1cccc(NC(=O)N2C[C@H]3[C@H]([C@H](CO)N3C(=O)C2)c2ccc(cc2)C#CCC2CCCC2)c1","inchi_key":"GTCWMVFGOIOCEG-UNCTUWKVSA-N","is_touchstone":0,"pubchem_cid":"60191441","NameAliasMer":"BRD-K74436011","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74446951","pert_iname":"BRD-K74446951","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)N(C)C","inchi_key":"KNZOATPLJIEOET-BOCITWAFSA-N","is_touchstone":0,"pubchem_cid":"44490286","NameAliasMer":"BRD-K74446951","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74447990","pert_iname":"BRD-K74447990","canonical_smiles":"CC(=O)c1cccc(NC(=O)c2cnn3c(C)cc(C)nc23)c1","inchi_key":"KDXQSDAPHUEXSJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138069","NameAliasMer":"BRD-K74447990","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K74458364","pert_iname":"BRD-K74458364","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"WXIRIDSMDJYJEU-PWGWJTMSSA-N","NameAliasMer":"BRD-K74458364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74461819","pert_iname":"BRD-K74461819","canonical_smiles":"CN(C)CC(=O)N1CCCCN2[C@H](CO)[C@H]([C@@H]2C1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"ZAHXKZOKOUSJMC-RLPBRSBZSA-N","is_touchstone":0,"pubchem_cid":"54666677","NameAliasMer":"BRD-K74461819","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74470016","pert_iname":"BRD-K74470016","canonical_smiles":"CN1[C@H](CO)[C@@H]2CCN([C@@H]2c2cc(Br)ccc12)S(=O)(=O)c1cccc(F)c1","inchi_key":"AEUWGDSTZGKNSC-IPELMVKDSA-N","NameAliasMer":"BRD-K74470016","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74472944","pert_iname":"BRD-K74472944","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCc3cn(CCCC1=O)nn3","inchi_key":"APDMZOWNVCUUKT-WFXMLNOXSA-N","NameAliasMer":"BRD-K74472944","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74475430","pert_iname":"BRD-K74475430","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)c1ccc2OCOc2c1)-c1ccc(cc1)C#N","inchi_key":"KDZDGXJIHOWGHH-UVWWXKGLSA-N","NameAliasMer":"BRD-K74475430","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74486276","pert_iname":"BRD-K74486276","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc3c(NC(=O)CCCCCC(=O)Nc4ccccc4N)cccc3C1=O","inchi_key":"FLULYEBPWOEKQH-ULPIOCOXSA-N","is_touchstone":0,"pubchem_cid":"44506811","chembl_id":"CHEMBL2131444","molregno":1403395,"PubChem_ID":44506811,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K74486276","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74489738","pert_iname":"BRD-K74489738","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CCCCN12)C(=O)Cc1ccncc1)c1ccc(cc1)-c1cccc(c1)C#N","inchi_key":"DPTKBUJKCZTPNA-HPUNYJORSA-N","is_touchstone":0,"pubchem_cid":"54668868","NameAliasMer":"BRD-K74489738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74495399","pert_iname":"BRD-K74495399","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)c1cccc(F)c1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"QXMNWFOSYHIOCR-OYSDUPMNSA-N","NameAliasMer":"BRD-K74495399","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K74506609","pert_iname":"BRD-K74506609","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccc3C(O)=O)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"CYLUOSZFPYOXRH-XMERXJNXSA-N","NameAliasMer":"BRD-K74506609","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74506886","pert_iname":"BRD-K74506886","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)Oc3c(NC(=O)c4cnccn4)cccc3C1=O","inchi_key":"QUBNYOYZPRCGDK-OHUGHZGNSA-N","is_touchstone":0,"pubchem_cid":"44499215","NameAliasMer":"BRD-K74506886","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74507776","pert_iname":"BRD-K74507776","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)CCCN(C)C)cc3C1=O","inchi_key":"XJDNFUDAKLJUOC-XLXCLFHOSA-N","is_touchstone":0,"pubchem_cid":"44494597","NameAliasMer":"BRD-K74507776","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74511610","pert_iname":"BRD-K74511610","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)C2CCC2)CC[C@@H]1NC(=O)CN1CCOCC1","inchi_key":"CARWJPWJJJMDHW-ULQDDVLXSA-N","NameAliasMer":"BRD-K74511610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74513776","pert_iname":"BRD-K74513776","canonical_smiles":"CC(C)c1cn(CC[C@H]2CC[C@H](NC(=O)C3CC3)[C@@H](CO)O2)nn1","inchi_key":"TWVDNKQJDYICCW-IJEWVQPXSA-N","NameAliasMer":"BRD-K74513776","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74530260","pert_iname":"BRD-K74530260","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc2[C@H]3N[C@H]([C@H](CO)[C@H]3Cn2c1=O)C(=O)NCCc1ccccc1","inchi_key":"HHBAGBOVOCHPKM-VHCQPULKSA-N","NameAliasMer":"BRD-K74530260","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K74546480","pert_iname":"BRD-K74546480","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1ccc2OCOc2c1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1","inchi_key":"XFQUVXMASIHRAZ-IECBHUPTSA-N","NameAliasMer":"BRD-K74546480","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K74548617","pert_iname":"BRD-K74548617","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)CC[C@H]2N(CCC(F)(F)F)C1","inchi_key":"HZAABOSBDYXUMN-YFJHUXEUSA-N","is_touchstone":0,"pubchem_cid":"54657899","NameAliasMer":"BRD-K74548617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74550836","pert_iname":"BRD-K74550836","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCc2cscn2)C=C[C@@H]1NC(=O)C1CCOCC1","inchi_key":"QCPIRAQCKOOPTJ-YESZJQIVSA-N","NameAliasMer":"BRD-K74550836","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K75486920","pert_iname":"BRD-K75486920","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C","inchi_key":"WKDBULKSLWTRKP-PBDKAQRYSA-N","NameAliasMer":"BRD-K75486920","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75512942","pert_iname":"BRD-K75512942","canonical_smiles":"CCC(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#CCC(C)C","inchi_key":"JEIGSWUEAJXIOX-KNKQGSTJSA-N","NameAliasMer":"BRD-K75512942","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K75579936","pert_iname":"BRD-K75579936","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CN(C1)C(=O)CN1CCOCC1)C(C)=O","inchi_key":"HUFFCJXPTCNNEK-IBGZPJMESA-N","NameAliasMer":"BRD-K75579936","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K75644678","pert_iname":"BRD-K75644678","canonical_smiles":"CCCCOc1cccc2c1ccn(CC(=O)Nc1ccc3OCCOc3c1)c2=O","inchi_key":"TWUUAAGXROMAKI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"23640021","chembl_id":"CHEMBL260419","molregno":427862,"PubChem_ID":23640021,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K75644678","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K75674991","pert_iname":"BRD-K75674991","canonical_smiles":"CN(C)CC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)C1CC1","inchi_key":"KSGFMMBIGCMZOP-XPWALMASSA-N","is_touchstone":0,"pubchem_cid":"54669467","NameAliasMer":"BRD-K75674991","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75688794","pert_iname":"BRD-K75688794","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)Nc1ccc(F)cc1","inchi_key":"PXSSOCWCVDYTEO-YMSWWEJRSA-N","NameAliasMer":"BRD-K75688794","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75703168","pert_iname":"BRD-K75703168","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCCc2ccncc2)O[C@@H]1CO","inchi_key":"SKMIIEGWSYGYOW-SESVDKBCSA-N","NameAliasMer":"BRD-K75703168","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75707803","pert_iname":"BRD-K75707803","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccnc(c2)N3CCOCC3)OCc4cn(CCCC1=O)nn4","inchi_key":"PUSZFNDBKFADMS-VIZSFHNOSA-N","NameAliasMer":"BRD-K75707803","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75710654","pert_iname":"BRD-K75710654","canonical_smiles":"CCOC(=O)N(C)C[C@H]1OCc2cn(CCCC(=O)N(C[C@H]1C)[C@H](C)CO)nn2","inchi_key":"OBJUKURLMFMQOH-BFYDXBDKSA-N","NameAliasMer":"BRD-K75710654","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K75725000","pert_iname":"BRD-K75725000","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)C(=O)NC3CCCCC3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"ZJSYKXMVEOUFIY-GLDPYIMESA-N","NameAliasMer":"BRD-K75725000","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75725875","pert_iname":"BRD-K75725875","canonical_smiles":"COc1ccccc1-c1ccc2N[C@@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)C1CCCC1","inchi_key":"CPFYXLYEJJVGPX-WNOPAQSVSA-N","is_touchstone":0,"pubchem_cid":"60183411","NameAliasMer":"BRD-K75725875","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75732649","pert_iname":"BRD-K75732649","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2C)O1","inchi_key":"AEYAMMVRWLJFNH-JSXRDJHFSA-N","NameAliasMer":"BRD-K75732649","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75733071","pert_iname":"BRD-K75733071","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(F)cc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"KXTDYBDROYGOSG-IEOSBIPESA-N","NameAliasMer":"BRD-K75733071","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75744810","pert_iname":"BRD-K75744810","canonical_smiles":"CC(C)NC(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)C2CCCC2)c2ccccc12","inchi_key":"JXCIZYZKUTYCFB-GBESFXJTSA-N","NameAliasMer":"BRD-K75744810","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K75749796","pert_iname":"BRD-K75749796","canonical_smiles":"CC(C)[C@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"RFSXMDVZFWHRJB-YHZQYDDPSA-N","NameAliasMer":"BRD-K75749796","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K75784474","pert_iname":"BRD-K75784474","canonical_smiles":"Fc1c2OCOc2ccc1-c1ccc2ncnc(NCc3cccs3)c2c1","inchi_key":"MYVQRBFVXBKGNN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138083","NameAliasMer":"BRD-K75784474","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75809222","pert_iname":"BRD-K75809222","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO","inchi_key":"SBFIZHFYYISGJV-ZLGUVYLKSA-N","NameAliasMer":"BRD-K75809222","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75813018","pert_iname":"BRD-K75813018","canonical_smiles":"CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1","inchi_key":"ZCDZHCWZNJFIKB-NONVJHHQSA-N","is_touchstone":0,"pubchem_cid":"54657754","NameAliasMer":"BRD-K75813018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75819331","pert_iname":"BRD-K75819331","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCN2CCCCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"XIMMKRXXDKAOMK-GUAAGHCTSA-N","NameAliasMer":"BRD-K75819331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75828577","pert_iname":"BRD-K75828577","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NC3CCCC3)O[C@H]2COc2ccc(NC(=O)c3ccccc3)cc2C1=O","inchi_key":"JIMHLEHBIHRDBP-VTZPFEBOSA-N","is_touchstone":0,"pubchem_cid":"54654776","NameAliasMer":"BRD-K75828577","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75843415","pert_iname":"BRD-K75843415","canonical_smiles":"COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1","inchi_key":"GXFSXISHSMAVNQ-YDZRNGNQSA-N","is_touchstone":0,"pubchem_cid":"54657789","NameAliasMer":"BRD-K75843415","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75845944","pert_iname":"BRD-K75845944","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"HPUYAVSHZWULCP-STTRJGPESA-N","is_touchstone":0,"pubchem_cid":"44497076","NameAliasMer":"BRD-K75845944","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75852825","pert_iname":"BRD-K75852825","canonical_smiles":"COCC(=O)N1C[C@@]2(C1)CN(Cc1nccs1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C","inchi_key":"ATQFYPXUBHFLNM-SFHVURJKSA-N","NameAliasMer":"BRD-K75852825","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75856618","pert_iname":"BRD-K75856618","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)Oc3cc(ccc3S1(=O)=O)c4ccc(C#N)cc4","inchi_key":"DPPRDHUULHYEIR-MHPIHPPYSA-N","is_touchstone":0,"pubchem_cid":"54626409","chembl_id":"CHEMBL3561154","molregno":1942905,"PubChem_ID":54626409,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K75856618","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75867134","pert_iname":"BRD-K75867134","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C","inchi_key":"ILRMXYQNFGXKSX-FTRWYGJKSA-N","NameAliasMer":"BRD-K75867134","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75869048","pert_iname":"BRD-K75869048","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(c2)C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"KWAFQNIHTBJTFB-SVMVAKDDSA-N","NameAliasMer":"BRD-K75869048","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75872636","pert_iname":"BRD-K75872636","canonical_smiles":"CCCC(=O)N1C[C@]2(CN(C2)S(C)(=O)=O)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO","inchi_key":"XMVIRUQNBREFSZ-INIZCTEOSA-N","NameAliasMer":"BRD-K75872636","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75880427","pert_iname":"BRD-K75880427","canonical_smiles":"COCC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2C(=O)NC1CCCC1)c1ccccc1","inchi_key":"UVTCAZPAFBBAKN-IEBWSBKVSA-N","NameAliasMer":"BRD-K75880427","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75882457","pert_iname":"BRD-K75882457","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2C(=O)C1CC1","inchi_key":"KUBNHDDGXKERLH-OBCWZRDOSA-N","NameAliasMer":"BRD-K75882457","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75884310","pert_iname":"BRD-K75884310","canonical_smiles":"CC(=O)NC[C@@H]1[C@H]([C@H](CO)N1Cc1cccnc1)c1ccc(cc1)C1=CCCC1","inchi_key":"UTZGYQUFVFLGRA-TZRRMPRUSA-N","NameAliasMer":"BRD-K75884310","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75887136","pert_iname":"BRD-K75887136","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"UCKSTMSAUWGXTL-FBIDWWCOSA-N","NameAliasMer":"BRD-K75887136","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75889393","pert_iname":"BRD-K75889393","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@H]1CN(CC2=O)S(=O)(=O)c1ccccc1","inchi_key":"GMPJODBFNFLBBI-IQASVJPSSA-N","NameAliasMer":"BRD-K75889393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75894982","pert_iname":"BRD-K75894982","canonical_smiles":"CCC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccccc2F)O[C@H]1CO","inchi_key":"BYMJCSXXYVSKMN-BPUTZDHNSA-N","NameAliasMer":"BRD-K75894982","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75899251","pert_iname":"BRD-K75899251","canonical_smiles":"CN1[C@@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)-c1ccc(cc1)C#N)C(=O)Nc1cccc(F)c1","inchi_key":"QEZAIRCONQBEHN-HRNNMHKYSA-N","NameAliasMer":"BRD-K75899251","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75900905","pert_iname":"BRD-K75900905","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)CC2CC2)N1C(=O)c1cnccn1","inchi_key":"XBOTZEFHLHFOPH-UYAOXDASSA-N","NameAliasMer":"BRD-K75900905","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75903201","pert_iname":"BRD-K75903201","canonical_smiles":"CCCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1","inchi_key":"AKMWGEBAOLJYCR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2186104","chembl_id":"CHEMBL1449264","molregno":873148,"PubChem_ID":2186104,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K75903201","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75904236","pert_iname":"BRD-K75904236","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"INVIOEDNEQSFGP-LZCXECNNSA-N","is_touchstone":0,"pubchem_cid":"54624827","NameAliasMer":"BRD-K75904236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75906982","pert_iname":"BRD-K75906982","canonical_smiles":"CN1[C@H]2Cn3c(cccc3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC1CC1","inchi_key":"INXWNUBULGNKSP-DDUYRFODSA-N","NameAliasMer":"BRD-K75906982","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75907833","pert_iname":"BRD-K75907833","canonical_smiles":"C(C1CCCCC1)N1[C@H]2CNC[C@@H]1[C@@H]2c1ccc(cc1)-c1ccncc1","inchi_key":"JAONVPPHLACSCW-JKHIJQBDSA-N","is_touchstone":0,"pubchem_cid":"60184978","NameAliasMer":"BRD-K75907833","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K76243603","pert_iname":"BRD-K76243603","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)C[C@@H](CC(=O)N(C)C[C@H]1O2)c1ccccc1)C#N","inchi_key":"DIIJYNJFSHJSFY-PZXVYJQKSA-N","NameAliasMer":"BRD-K76243603","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76251313","pert_iname":"BRD-K76251313","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"APPCZAALLCDYNG-BXWFABGCSA-N","NameAliasMer":"BRD-K76251313","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76252019","pert_iname":"BRD-K76252019","canonical_smiles":"OC[C@H]1N(Cc2ccccn2)[C@H](CN(C)S(C)(=O)=O)[C@H]1c1ccccc1","inchi_key":"RQHYYUNNBVLCKA-GUDVDZBRSA-N","NameAliasMer":"BRD-K76252019","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76257309","pert_iname":"BRD-K76257309","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34)[C@H](CO)O2","inchi_key":"WXTNJIBEBHTDAA-IHJBEOSKSA-N","NameAliasMer":"BRD-K76257309","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76257863","pert_iname":"BRD-K76257863","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C","inchi_key":"ZYUAJIZJWFLNII-BUEREQSYSA-N","NameAliasMer":"BRD-K76257863","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76258424","pert_iname":"BRD-K76258424","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(C)C[C@H]1C","inchi_key":"CFNBOAHXJHVCOD-SAHWJRBASA-N","NameAliasMer":"BRD-K76258424","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K76264608","pert_iname":"BRD-K76264608","canonical_smiles":"CCC(=O)N1C[C@@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"HIXZTRBEXPKGLV-ZRCGQRJVSA-N","is_touchstone":0,"pubchem_cid":"60191008","NameAliasMer":"BRD-K76264608","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K76269942","pert_iname":"BRD-K76269942","canonical_smiles":"CCCN1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]12)C(=O)NC1Cc2ccccc2C1","inchi_key":"OSYNMQZPZHDZRS-QKBZBAIHSA-N","is_touchstone":0,"pubchem_cid":"54660806","NameAliasMer":"BRD-K76269942","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76276139","pert_iname":"BRD-K76276139","canonical_smiles":"CCCN1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]12)C(=O)NCCCN1CCOCC1","inchi_key":"DECXYAQNRLUUJQ-YQIMAOPZSA-N","NameAliasMer":"BRD-K76276139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76285876","pert_iname":"BRD-K76285876","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO","inchi_key":"ZNMNRMGCWQWZTD-CMKODMSKSA-N","NameAliasMer":"BRD-K76285876","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76293253","pert_iname":"BRD-K76293253","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"VFFXTZRIOLHXNX-HOZJOUCCSA-N","NameAliasMer":"BRD-K76293253","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K76294510","pert_iname":"BRD-K76294510","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2F)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"FMAAXSCNYRSPNB-YZIHRLCOSA-N","is_touchstone":0,"pubchem_cid":"54626145","NameAliasMer":"BRD-K76294510","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76318793","pert_iname":"BRD-K76318793","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)CC3CCCCC3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"LVWPDIFFHCBIRV-XZSHTLEFSA-N","is_touchstone":0,"pubchem_cid":"44617376","NameAliasMer":"BRD-K76318793","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76321890","pert_iname":"BRD-K76321890","canonical_smiles":"COc1ccccc1c2ccc3c(O[C@H](CN(C)S(=O)(=O)c4ccc(F)cc4)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c2","inchi_key":"NAXOUWLFRBOFLI-IOKPGSKQSA-N","NameAliasMer":"BRD-K76321890","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K76351896","pert_iname":"BRD-K76351896","canonical_smiles":"COc1ccccc1CN1[C@@H](CO)[C@@H]2[C@H]1CN(C(=O)C1CCCCC1)c1ccccc21","inchi_key":"WTXSGWSQTIWVGJ-CUYJMHBOSA-N","NameAliasMer":"BRD-K76351896","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K76352755","pert_iname":"BRD-K76352755","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)CC[C@H]2N(Cc2ccc3OCOc3c2)C1","inchi_key":"OJBHRHOQEWVARJ-MHTMXISKSA-N","NameAliasMer":"BRD-K76352755","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K76357752","pert_iname":"BRD-K76357752","canonical_smiles":"CC1CCN(CC1)C(=O)Cn2c3ccc(F)cc3c4nc5SCCCn5c(=O)c24","inchi_key":"YISVHJQRWSRYBI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"7693333","chembl_id":"CHEMBL1724463","molregno":1105194,"PubChem_ID":7693333,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K76357752","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76358141","pert_iname":"BRD-K76358141","canonical_smiles":"COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N(C)C)CC[C@H]23)c1","inchi_key":"SSPYWNJKRFMGCQ-OQIJWPOYSA-N","NameAliasMer":"BRD-K76358141","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76363932","pert_iname":"BRD-K76363932","canonical_smiles":"CN(C)c1cccc(c1)-c1nccc(n1)N1CCC(CC1)C(N)=O","inchi_key":"XBQFYTFSCZLPQF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46907656","chembl_id":"CHEMBL1715864","molregno":1096595,"PubChem_ID":46907656,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K76363932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76366810","pert_iname":"BRD-K76366810","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2ccc3OCOc3c2)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1","inchi_key":"WVRHSCPXBJSNMQ-MDKPJZGXSA-N","NameAliasMer":"BRD-K76366810","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K76373654","pert_iname":"BRD-K76373654","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(CC3)C(=O)c3cnccn3)C(C)=O)n(C)c2c1","inchi_key":"SLZGQCVOMHOTHN-OAQYLSRUSA-N","NameAliasMer":"BRD-K76373654","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K76390333","pert_iname":"BRD-K76390333","canonical_smiles":"N#Cc1cccc(c1)-c1ccc(cc1)[C@H]1[C@H]2CN(Cc3ccccc3)C[C@@H]1N2","inchi_key":"PFLFSFGZCCVWHJ-LNWKWYTESA-N","is_touchstone":0,"pubchem_cid":"60185110","NameAliasMer":"BRD-K76390333","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76397886","pert_iname":"BRD-K76397886","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccncc1)C[C@]31CCN(Cc2ccc(cc2)-c2ccccn2)CC1","inchi_key":"RIBPBJMOZQOLJW-YTTGMZPUSA-N","NameAliasMer":"BRD-K76397886","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76403391","pert_iname":"BRD-K76403391","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H](C)NC[C@@H]1C","inchi_key":"WJKSFTDVZIMVMK-WCJKSRRJSA-N","NameAliasMer":"BRD-K76403391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76411754","pert_iname":"BRD-K76411754","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1ccncc1","inchi_key":"LURUAEVVSCDZBN-JBRSBNLGSA-N","NameAliasMer":"BRD-K76411754","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76415725","pert_iname":"BRD-K76415725","canonical_smiles":"CC(C)N(C[C@H]1N[C@H](CO)[C@H]1c1ccccc1)S(=O)(=O)c1ccccc1","inchi_key":"MJHLLXRZRXRNAA-AQNXPRMDSA-N","NameAliasMer":"BRD-K76415725","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76418961","pert_iname":"BRD-K76418961","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)Cc4cn(C)c5ccccc45)cc3C1=O","inchi_key":"NHCHRXXZNQAEEO-WDCWYOMISA-N","is_touchstone":0,"pubchem_cid":"44487739","NameAliasMer":"BRD-K76418961","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76423693","pert_iname":"BRD-K76423693","canonical_smiles":"CCN(C[C@H]1N[C@H](CO)[C@H]1c1ccc(cc1)C=CC)C(=O)CN1CCOCC1","inchi_key":"NYIRBEWLHVXNKD-RESCKBETSA-N","NameAliasMer":"BRD-K76423693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76425766","pert_iname":"BRD-K76425766","canonical_smiles":"Oc1nc(SCc2ccc(Cl)cc2)nc3CCCc31","inchi_key":"HKDAECHYHSQLRG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2047223","NameAliasMer":"BRD-K76425766","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76425827","pert_iname":"BRD-K76425827","canonical_smiles":"OS(=O)(=O)CCN1C(=S)SC(=C/c2cn(nc2-c2ccc(OCc3ccccc3F)cc2)-c2ccccc2)C1=O","inchi_key":"YSZRDGCESQUOBE-XYGWBWBKSA-N","is_touchstone":0,"pubchem_cid":"3823393","chembl_id":"CHEMBL2139385","molregno":1411336,"PubChem_ID":3823393,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K76425827","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76436920","pert_iname":"BRD-K76436920","canonical_smiles":"O[C@H]1COC[C@H]2O[C@@H](CC(=O)NCc3cccc(F)c3)CC[C@@H]2N(C1)C(=O)c1ccncc1","inchi_key":"VWRSVZSWDSMGOW-YUMYIRISSA-N","NameAliasMer":"BRD-K76436920","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K76439996","pert_iname":"BRD-K76439996","canonical_smiles":"CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1cccc(c1)C#N)C(=O)NCc1ccncc1","inchi_key":"AXJWSZCRWHPALT-LIIBOVGXSA-N","is_touchstone":0,"pubchem_cid":"54649405","NameAliasMer":"BRD-K76439996","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76450606","pert_iname":"BRD-K76450606","canonical_smiles":"COc1ccccc1c2ccc3c(O[C@H](CN(C)S(=O)(=O)c4ccc(F)cc4)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c2","inchi_key":"NAXOUWLFRBOFLI-SEXOINJZSA-N","NameAliasMer":"BRD-K76450606","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76454674","pert_iname":"BRD-K76454674","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)C=C[C@@H]1NS(=O)(=O)c1ccccc1F","inchi_key":"XLDWFJCTUAPIOT-NEWSRXKRSA-N","NameAliasMer":"BRD-K76454674","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76462626","pert_iname":"BRD-K76462626","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCn2cc(nn2)C2(O)CCCC2)O[C@H]1CO","inchi_key":"OLUPXTRBOWIZHH-HQRMLTQVSA-N","NameAliasMer":"BRD-K76462626","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76472157","pert_iname":"BRD-K76472157","canonical_smiles":"CCCNC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3cccnc3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","inchi_key":"CHKBOEGZXMMFCS-WZOHSFFVSA-N","NameAliasMer":"BRD-K76472157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76477096","pert_iname":"BRD-K76477096","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)CC1CC1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"TULNDZSSKZKGPL-IWUMIHIFSA-N","NameAliasMer":"BRD-K76477096","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K76494382","pert_iname":"BRD-K76494382","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(C2)C(=O)C2CCC2)N1C(=O)NC1CCCC1","inchi_key":"VCRQDCSREUOWOO-UXHICEINSA-N","NameAliasMer":"BRD-K76494382","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76510844","pert_iname":"BRD-K76510844","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C","inchi_key":"LPOPNFSKLDAMKV-GCKMJXCFSA-N","NameAliasMer":"BRD-K76510844","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76512739","pert_iname":"BRD-K76512739","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"UFFXBMXALLVAPW-CEMVDLCSSA-N","is_touchstone":0,"pubchem_cid":"44496432","NameAliasMer":"BRD-K76512739","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76527508","pert_iname":"BRD-K76527508","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H]1C)OC","inchi_key":"HGUJNTNFLCOWHI-MPCDZSKCSA-N","NameAliasMer":"BRD-K76527508","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76527818","pert_iname":"BRD-K76527818","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC2CCCCC2)C=C[C@H]1NC(=O)Nc1cccc(F)c1","inchi_key":"PGYGWAGYUXBZHY-XUVXKRRUSA-N","NameAliasMer":"BRD-K76527818","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76528265","pert_iname":"BRD-K76528265","canonical_smiles":"CN(C)CC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1ccc(F)cc1","inchi_key":"HABPCLIMXOARHP-WMTXJRDZSA-N","is_touchstone":0,"pubchem_cid":"60183353","NameAliasMer":"BRD-K76528265","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76537832","pert_iname":"BRD-K76537832","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)C1CCOCC1)c1ccc(cc1)C#CCc1ccccc1","inchi_key":"OTPKLDQQMJMGEP-OHSXHVKISA-N","NameAliasMer":"BRD-K76537832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76547245","pert_iname":"BRD-K76547245","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)C)Oc2ncc(cc2C1=O)c3ccc(C)cc3","inchi_key":"YNLPQPKWJFYZTR-LZJOCLMNSA-N","NameAliasMer":"BRD-K76547245","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76559855","pert_iname":"BRD-K76559855","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"SUHQAMSFJCSMJM-QSAFDGGLSA-N","NameAliasMer":"BRD-K76559855","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76571344","pert_iname":"BRD-K76571344","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(C[C@@H]1C)C(C)=O","inchi_key":"MJQDMCPXEXXQJL-WOGXIUBCSA-N","NameAliasMer":"BRD-K76571344","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76574148","pert_iname":"BRD-K76574148","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)CC[C@H]1NC(=O)CC1CC1","inchi_key":"QFAVGRCFIOJHOR-KSZLIROESA-N","NameAliasMer":"BRD-K76574148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76578350","pert_iname":"BRD-K76578350","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)Nc6ccc(cc6)C(F)(F)F)cc45","inchi_key":"HHNPVBFCYHNCMG-ACEYUQJJSA-N","NameAliasMer":"BRD-K76578350","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76581294","pert_iname":"BRD-K76581294","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCCN2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"PIMBJQHAALXIRA-UXUXNBJMSA-N","NameAliasMer":"BRD-K76581294","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76582515","pert_iname":"BRD-K76582515","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"PPFWZCPDKUHMOP-SNIVGNPDSA-N","NameAliasMer":"BRD-K76582515","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76583861","pert_iname":"BRD-K76583861","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)CCN4CCOCC4)cc3C1=O","inchi_key":"FBDVMTHRQHSDLA-RZIGYZOXSA-N","NameAliasMer":"BRD-K76583861","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76595177","pert_iname":"BRD-K76595177","canonical_smiles":"Cc1ccc(C)c(OCCn2cc(C(=O)O)c3ccccc23)c1","inchi_key":"LILIWWFBJKBUCO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"7345532","chembl_id":"CHEMBL1585419","molregno":1009303,"PubChem_ID":7345532,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K76595177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76595742","pert_iname":"BRD-K76595742","canonical_smiles":"CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCCC1","inchi_key":"ZLPHSXDBJGBVPE-YAJHFMINSA-N","NameAliasMer":"BRD-K76595742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76612204","pert_iname":"BRD-K76612204","canonical_smiles":"FC(F)Oc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12","inchi_key":"SZEWRLGZVREANQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44460121","chembl_id":"CHEMBL1270112","molregno":709351,"PubChem_ID":44460121,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K76612204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76612659","pert_iname":"BRD-K76612659","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@H]1[C@H]2CN(Cc3cccc(F)c3)C[C@@H]1N2","inchi_key":"KQECXYVMHINSBB-FVRPBGSPSA-N","NameAliasMer":"BRD-K76612659","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76624532","pert_iname":"BRD-K76624532","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccc4OCOc4c3)CC[C@H]12","inchi_key":"HNAQDDNENYJUKU-FOTFPPMPSA-N","NameAliasMer":"BRD-K76624532","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76636716","pert_iname":"BRD-K76636716","canonical_smiles":"CO[C@@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1","inchi_key":"HABLAPXLJDLSLY-MFEFFIJZSA-N","is_touchstone":0,"pubchem_cid":"54649312","chembl_id":"CHEMBL2357707","molregno":1534896,"PubChem_ID":54649312,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K76636716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76637414","pert_iname":"BRD-K76637414","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)CC[C@@H]2N(C1)C(=O)c1cnccn1","inchi_key":"AVCDQRNGDYLZTC-IZZBFERCSA-N","NameAliasMer":"BRD-K76637414","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76644587","pert_iname":"BRD-K76644587","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@@H](NC(=O)Cc2ccccn2)C=C1)c1ccccc1","inchi_key":"GWEQQAXOIQTOQH-DBOLQNLKSA-N","NameAliasMer":"BRD-K76644587","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76656279","pert_iname":"BRD-K76656279","canonical_smiles":"CCCNC(=O)N1C[C@]2(CN(C2)S(C)(=O)=O)c2c([C@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"HFAAOHKNTOJTBC-QGZVFWFLSA-N","NameAliasMer":"BRD-K76656279","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76662562","pert_iname":"BRD-K76662562","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34)[C@H](CO)O2","inchi_key":"SYQUHMCSVCULSJ-YZJMKMORSA-N","NameAliasMer":"BRD-K76662562","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76665419","pert_iname":"BRD-K76665419","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@H]2N(Cc2ccc3OCOc3c2)C1","inchi_key":"TYHBJRPCTKOJBR-AWWSKVOZSA-N","NameAliasMer":"BRD-K76665419","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76665741","pert_iname":"BRD-K76665741","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCc3ccc4OCOc4c3)CC[C@H]12","inchi_key":"HNAQDDNENYJUKU-VCWGXOKSSA-N","NameAliasMer":"BRD-K76665741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76688030","pert_iname":"BRD-K76688030","canonical_smiles":"OC[C@H]1O[C@@H](C=C[C@H]1NC(=O)Cc1cccnc1)CC(=O)Nc1ccccc1","inchi_key":"XLYDKAUYLYXOHP-IPMKNSEASA-N","NameAliasMer":"BRD-K76688030","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76688397","pert_iname":"BRD-K76688397","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Cc2ccccn2)CC[C@@H]1NC(=O)Nc1ccc(Cl)cc1","inchi_key":"JTIOTWTUDVMQPE-HSALFYBXSA-N","NameAliasMer":"BRD-K76688397","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76688996","pert_iname":"BRD-K76688996","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO","inchi_key":"BDFFQCHCBQOAPA-YQVWRLOYSA-N","NameAliasMer":"BRD-K76688996","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76691125","pert_iname":"BRD-K76691125","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc3c(NC(=O)Nc4ccc(F)cc4)cccc3C1=O","inchi_key":"OZYYCECXSZQYIA-UDCNLSRBSA-N","is_touchstone":0,"pubchem_cid":"44496299","chembl_id":"CHEMBL1884008","molregno":1224579,"PubChem_ID":44496299,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K76691125","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76703685","pert_iname":"BRD-K76703685","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCc3cn(CCCC1=O)nn3","inchi_key":"APDMZOWNVCUUKT-OPYAIIAOSA-N","NameAliasMer":"BRD-K76703685","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76710817","pert_iname":"BRD-K76710817","canonical_smiles":"CNC[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO)c3ccccc3OC","inchi_key":"JZQFKZVEVPOAGL-ZOCZFRKYSA-N","is_touchstone":0,"pubchem_cid":"54621324","NameAliasMer":"BRD-K76710817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76712687","pert_iname":"BRD-K76712687","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4ccc(NC(=O)CCCN(C)C)cc4C1=O","inchi_key":"JBTWBXKZNZMQHX-RLYJWURVSA-N","NameAliasMer":"BRD-K76712687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76718418","pert_iname":"BRD-K76718418","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)S(=O)(=O)c1cccc(F)c1","inchi_key":"CLEQMQKIMXWXCD-CUYJMHBOSA-N","NameAliasMer":"BRD-K76718418","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76729250","pert_iname":"BRD-K76729250","canonical_smiles":"O[C@H]1COC[C@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@@H]2N(C1)C(=O)Nc1cc(Cl)cc(Cl)c1","inchi_key":"IDLNHXHJUITYBI-YSTOQKLRSA-N","NameAliasMer":"BRD-K76729250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76732672","pert_iname":"BRD-K76732672","canonical_smiles":"CO[C@H](CN(C)Cc1ccc(cc1)-c1ccccn1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"XSSRKRLNCLGOQF-RZIGYZOXSA-N","NameAliasMer":"BRD-K76732672","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76749891","pert_iname":"BRD-K76749891","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@H]2OCc3ccccc3-c4c(C(=O)N(C[C@H]2C)[C@@H](C)CO)n(C)c5ccccc45","inchi_key":"ZFRPCBGONKGXGW-DUELTEGESA-N","NameAliasMer":"BRD-K76749891","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76758536","pert_iname":"BRD-K76758536","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"NUFPJBMQCUUNGC-GQQHPYRYSA-N","is_touchstone":0,"pubchem_cid":"54615958","NameAliasMer":"BRD-K76758536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76764002","pert_iname":"BRD-K76764002","canonical_smiles":"OC[C@@H]1[C@@H]([C@H]2CN(CCCCN12)C(=O)NC1CCCC1)c1ccc(cc1)-c1cccnc1","inchi_key":"RPTGGNGSRVNLFR-UBFVSLLYSA-N","NameAliasMer":"BRD-K76764002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76765843","pert_iname":"BRD-K76765843","canonical_smiles":"COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1","inchi_key":"VIAXYKVUXVILCJ-ZAAXVRCTSA-N","NameAliasMer":"BRD-K76765843","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76772814","pert_iname":"BRD-K76772814","canonical_smiles":"CNC1=NC(=O)C(S1)=C/c1cc(C)n(c1C)-c1ccccc1F","inchi_key":"MPCYJIHJJZOVPW-OQLLNIDSSA-N","is_touchstone":0,"pubchem_cid":"49835927","NameAliasMer":"BRD-K76772814","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76779710","pert_iname":"BRD-K76779710","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(C(=O)Nc3ccccc3F)c3ccccc23)N1C(=O)Cc1cccnc1","inchi_key":"DCPQWCYFROYRQR-AKFKNWHVSA-N","NameAliasMer":"BRD-K76779710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76784707","pert_iname":"BRD-K76784707","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1cccc(c1)-c1nc(cc2CN([C@@H](CCO)c12)[S@@](=O)C(C)(C)C)C(=O)NC1CCCCC1","inchi_key":"YEVZUBCSLLXCKN-PDWOKFFSSA-N","NameAliasMer":"BRD-K76784707","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76786157","pert_iname":"BRD-K76786157","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(C(=O)c3cccc(F)c3)c3ccccc23)N1C(=O)C1CCOCC1","inchi_key":"RAIYMEHSZRPCGC-VSKRKVRLSA-N","NameAliasMer":"BRD-K76786157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76811126","pert_iname":"BRD-K76811126","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(Cc4cccc(Cl)c4)C[C@]33CCN(CC3)C(=O)C3CC3)n(C)c2c1","inchi_key":"GZCDTJGSINVADI-RUZDIDTESA-N","NameAliasMer":"BRD-K76811126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76812993","pert_iname":"BRD-K76812993","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","inchi_key":"CUCZIJHOBJDKMN-JLHGSKIFSA-N","NameAliasMer":"BRD-K76812993","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76820571","pert_iname":"BRD-K76820571","canonical_smiles":"CCc1cnc(s1)N1[C@@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"IQRVCTXELZIWDH-ACRUOGEOSA-N","NameAliasMer":"BRD-K76820571","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76825413","pert_iname":"BRD-K76825413","canonical_smiles":"COc1ccccc1NC(=O)N(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@H]2C)[C@H](C)CO)nn3","inchi_key":"ZODITPIVHHGZAH-JBYIUTFZSA-N","NameAliasMer":"BRD-K76825413","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76836103","pert_iname":"BRD-K76836103","canonical_smiles":"CCCNC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#Cc1cccc(OC)c1","inchi_key":"HWTLLAZAXGMWGF-JBRSBNLGSA-N","NameAliasMer":"BRD-K76836103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76846644","pert_iname":"BRD-K76846644","canonical_smiles":"CCOC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)C#N","inchi_key":"WRDZQGGJNDRZDU-ZAAXVRCTSA-N","is_touchstone":0,"pubchem_cid":"56643204","chembl_id":"CHEMBL3210956","molregno":1700247,"PubChem_ID":56643204,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K76846644","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76850979","pert_iname":"BRD-K76850979","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](C)CCCCO[C@@H](CN(C)CC4CC4)[C@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1","inchi_key":"NRXGVPPIKRTMIX-DXJUBFBHSA-N","NameAliasMer":"BRD-K76850979","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K76991985","pert_iname":"BRD-K76991985","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]2N(Cc2ccccn2)[C@@H]1C(=O)NC1CCC1","inchi_key":"GFQXIANWUUUKJA-LJCOXQHRSA-N","NameAliasMer":"BRD-K76991985","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K77053712","pert_iname":"BRD-K77053712","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(c2)C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"QOPMKJNNAFOQDN-FIKGOQFSSA-N","NameAliasMer":"BRD-K77053712","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77058876","pert_iname":"BRD-K77058876","canonical_smiles":"COC(=O)c1ccc(CN2C[C@H]3[C@@H]([C@H](CO)N3C(=O)C2)c2ccc(cc2)-c2cccnc2)cc1","inchi_key":"UKHLHKFXXKIOBA-GNKBHMEESA-N","NameAliasMer":"BRD-K77058876","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K77070775","pert_iname":"BRD-K77070775","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2ccc3OCOc3c2)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1","inchi_key":"WVRHSCPXBJSNMQ-PLMTUMEDSA-N","NameAliasMer":"BRD-K77070775","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77093925","pert_iname":"BRD-K77093925","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@H](CC(=O)NCc5ccccc5F)O[C@@H]4CO)c3c2","inchi_key":"UQAGOAYYXRCKNS-SJPQFPLUSA-N","NameAliasMer":"BRD-K77093925","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K77125349","pert_iname":"BRD-K77125349","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)Cc5ccncc5)cc34)[C@H](CO)O2","inchi_key":"ZGXOXQUBSYKGRY-MJMMSJOPSA-N","NameAliasMer":"BRD-K77125349","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K77144444","pert_iname":"BRD-K77144444","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)Nc1ccccc1F","inchi_key":"PDIHLXLTWKYKAJ-BKFWDETESA-N","NameAliasMer":"BRD-K77144444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77144489","pert_iname":"BRD-K77144489","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](CN(C)Cc4ccc(cc4)C(F)(F)F)[C@H](C)CN([C@H](C)CO)C(=O)Cc3c2)cc1","inchi_key":"BWUBMXZZYOWTMV-NPKFRGRUSA-N","is_touchstone":0,"pubchem_cid":"44503006","chembl_id":"CHEMBL2131904","molregno":1403855,"PubChem_ID":44503006,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K77144489","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77162730","pert_iname":"BRD-K77162730","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1ccccc1","inchi_key":"YLLZUOSUTCBCJJ-ZQYQINFJSA-N","NameAliasMer":"BRD-K77162730","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77165899","pert_iname":"BRD-K77165899","canonical_smiles":"COc1ccccc1NC(=O)N1CC[C@@H]2[C@H]1c1cc(ccc1N(C)[C@@H]2CO)C#Cc1cccc(F)c1","inchi_key":"FQSGLAJUBUSVPO-MDBQKXLBSA-N","NameAliasMer":"BRD-K77165899","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77172154","pert_iname":"BRD-K77172154","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C1=O","inchi_key":"YKADZYQVAJPHMU-JMXBWBRMSA-N","is_touchstone":0,"pubchem_cid":"44619141","NameAliasMer":"BRD-K77172154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77182083","pert_iname":"BRD-K77182083","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)c1ccccc1","inchi_key":"YSDDRAAKFDNITG-HUYLIWGRSA-N","NameAliasMer":"BRD-K77182083","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77191339","pert_iname":"BRD-K77191339","canonical_smiles":"CC(C)NC[C@@H]1[C@H]([C@@H](CO)N1C(=O)CC1CC1)c1ccc(cc1)C1=CCCCC1","inchi_key":"BZNYZFKVAGNWDK-VDKIKQQVSA-N","is_touchstone":0,"pubchem_cid":"71759789","chembl_id":"CHEMBL3561556","molregno":1943307,"PubChem_ID":71759789,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K77191339","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77221189","pert_iname":"BRD-K77221189","canonical_smiles":"C[C@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)c1ccccc1","inchi_key":"YSDDRAAKFDNITG-OBZTUIKSSA-N","NameAliasMer":"BRD-K77221189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77221801","pert_iname":"BRD-K77221801","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Cn4cnnn4)cc3C1=O","inchi_key":"COIGCJCCSTWSLX-HOOSLVGPSA-N","NameAliasMer":"BRD-K77221801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77221985","pert_iname":"BRD-K77221985","canonical_smiles":"COc1ccccc1c2cnc3O[C@@H](CN(C)CC4CCOCC4)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2","inchi_key":"BVGZNQUUZDWJPB-UNVFRBQDSA-N","NameAliasMer":"BRD-K77221985","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77229048","pert_iname":"BRD-K77229048","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCc3cnnn3CCCC1=O","inchi_key":"MESWQEBVROHANN-KNKQGSTJSA-N","NameAliasMer":"BRD-K77229048","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77229182","pert_iname":"BRD-K77229182","canonical_smiles":"CC(C)NC(=O)N1[C@H](CO)[C@@H]([C@@H]1C#N)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"GQNJFXBZXQABNJ-XUVXKRRUSA-N","NameAliasMer":"BRD-K77229182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77233343","pert_iname":"BRD-K77233343","canonical_smiles":"CCc1cnc(s1)N1[C@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)C#CC(C)C","inchi_key":"DBBLKINRPPNEJI-AQNXPRMDSA-N","NameAliasMer":"BRD-K77233343","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77235585","pert_iname":"BRD-K77235585","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"AOJFCTBUJGGREB-LOYIFYEOSA-N","is_touchstone":0,"pubchem_cid":"54628726","chembl_id":"CHEMBL3184084","molregno":1673375,"PubChem_ID":54628726,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K77235585","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77239206","pert_iname":"BRD-K77239206","canonical_smiles":"FC(F)(F)c1ccc(Cl)c(NC(=O)Cn2cc(CNC(=O)C3CCCCC3)nn2)c1","inchi_key":"JULATVKSTIFZCU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142117","chembl_id":"CHEMBL2142587","molregno":1414538,"PubChem_ID":44142117,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K77239206","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77264230","pert_iname":"BRD-K77264230","canonical_smiles":"CCCC#Cc1ccc2c(O[C@H](CN(C)CC3CCOCC3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"YPWSXDREONXLFW-TYBLODHISA-N","is_touchstone":0,"pubchem_cid":"54618340","NameAliasMer":"BRD-K77264230","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77264557","pert_iname":"BRD-K77264557","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C1=O","inchi_key":"VJMXJNGUWGEFKS-WDCWYOMISA-N","NameAliasMer":"BRD-K77264557","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77265816","pert_iname":"BRD-K77265816","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"IMMALVOVYMCCKV-SELNLUPBSA-N","NameAliasMer":"BRD-K77265816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77273736","pert_iname":"BRD-K77273736","canonical_smiles":"COC(=O)C[C@H]1O[C@@H](CO)[C@@H](NC(=O)Nc2ccc(cc2)C(F)(F)F)C=C1","inchi_key":"PYGNPVIZRZQEAZ-IHRRRGAJSA-N","NameAliasMer":"BRD-K77273736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77282409","pert_iname":"BRD-K77282409","canonical_smiles":"COc1ccccc1C#Cc2cnc3O[C@@H](CN(C)C(=O)c4ccc5OCOc5c4)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2","inchi_key":"MIOBFWIJYZOKSQ-FONBTEPMSA-N","NameAliasMer":"BRD-K77282409","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77287734","pert_iname":"BRD-K77287734","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1","inchi_key":"HDTRYUIMSWCRLO-DGAVXFQQSA-N","NameAliasMer":"BRD-K77287734","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77295570","pert_iname":"BRD-K77295570","canonical_smiles":"CCS(=O)(=O)N1C[C@@]2(C1)CN([C@@H](CO)c1[nH]c3cc(OC)ccc3c21)C(=O)Cc1ccccn1","inchi_key":"IWRROMMWEPGYPT-FQEVSTJZSA-N","NameAliasMer":"BRD-K77295570","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77301526","pert_iname":"BRD-K77301526","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(Cc3ccccc3F)CCCCN12)c1ccc(cc1)-c1cccc(c1)C#N","inchi_key":"VQSQQTWXMLMOML-ZGIBFIJWSA-N","NameAliasMer":"BRD-K77301526","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77304272","pert_iname":"BRD-K77304272","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@@H]2Oc3cc(ccc3S(=O)(=O)N(C[C@@H]2C)[C@@H](C)CO)C4=CCCCC4","inchi_key":"PIKMQEDGBFJLCE-IZVMNLJQSA-N","NameAliasMer":"BRD-K77304272","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77314783","pert_iname":"BRD-K77314783","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@H](CCN)O[C@H]1CO","inchi_key":"FUQFZQORNFVFMN-UGFHNGPFSA-N","NameAliasMer":"BRD-K77314783","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77316712","pert_iname":"BRD-K77316712","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"DYSXQKGXYVAXRN-GSHUGGBRSA-N","NameAliasMer":"BRD-K77316712","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77318689","pert_iname":"BRD-K77318689","canonical_smiles":"COc1cccc(CNC(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(cccc4=O)[C@H]2N3C(=O)C2CCCCC2)c1","inchi_key":"PNHDRDYFFADBCF-MMTHZHQFSA-N","NameAliasMer":"BRD-K77318689","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77320816","pert_iname":"BRD-K77320816","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H]([C@H]2C1)c1ccc(cc1)C=CC","inchi_key":"YCMWBXHYJYTYML-ZDRBWCNMSA-N","NameAliasMer":"BRD-K77320816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77323800","pert_iname":"BRD-K77323800","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N(C[C@@H]2C)[C@H](C)CO","inchi_key":"QLGFDRXFQQZFKX-UEXGIBASSA-N","NameAliasMer":"BRD-K77323800","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77326001","pert_iname":"BRD-K77326001","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O","inchi_key":"HICHWNNNCJDVID-NXRFZHLESA-N","NameAliasMer":"BRD-K77326001","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77328005","pert_iname":"BRD-K77328005","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)CCCC(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"DXVJXLONGZUJOS-RLLQIKCJSA-N","NameAliasMer":"BRD-K77328005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77349332","pert_iname":"BRD-K77349332","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)Nc1cccc(F)c1","inchi_key":"UCBYLLYLADIOJP-ZDXQCDESSA-N","NameAliasMer":"BRD-K77349332","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77381468","pert_iname":"BRD-K77381468","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"SNXQORXMPHKSCQ-LJKQEARRSA-N","NameAliasMer":"BRD-K77381468","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77402297","pert_iname":"BRD-K77402297","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4OCOc4c3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"KBKSWHGSXCIXAL-KFDHSVMUSA-N","is_touchstone":0,"pubchem_cid":"54632112","NameAliasMer":"BRD-K77402297","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77403604","pert_iname":"BRD-K77403604","canonical_smiles":"FC(F)(F)c1cccc(CN2[C@H]3CNC[C@@H]2[C@H]3c2ccc(cc2)-c2cccnc2)c1","inchi_key":"BNXVHJZPEONXPF-NUNAXRQHSA-N","NameAliasMer":"BRD-K77403604","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77411261","pert_iname":"BRD-K77411261","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1","inchi_key":"QVBIDJFZXMTPPC-QFIXIFRTSA-N","NameAliasMer":"BRD-K77411261","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77422873","pert_iname":"BRD-K77422873","canonical_smiles":"C[C@H](O)C#Cc1cnc2O[C@@H](CN(C)C(=O)Cc3ccncc3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"XXZIILLLBOPLBY-KGYLXKDPSA-N","NameAliasMer":"BRD-K77422873","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77423370","pert_iname":"BRD-K77423370","canonical_smiles":"CNC[C@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)c3cccc(c3)C(=O)N(C)C","inchi_key":"JOFZJSROTWODFL-GCKMJXCFSA-N","NameAliasMer":"BRD-K77423370","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77424821","pert_iname":"BRD-K77424821","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"DSAVDXHQQHIKAO-WOVHNISZSA-N","NameAliasMer":"BRD-K77424821","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77425389","pert_iname":"BRD-K77425389","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cc(F)ccc2F)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5cccnc5)cc34","inchi_key":"MRHMXTIRULDPKA-FBNDAJROSA-N","NameAliasMer":"BRD-K77425389","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77429897","pert_iname":"BRD-K77429897","canonical_smiles":"OC[C@@H]1O[C@@H](CC(O)=O)CC[C@@H]1NC(=O)c1ccncc1","inchi_key":"PLQUATFCVTZMJC-WOPDTQHZSA-N","NameAliasMer":"BRD-K77429897","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77432048","pert_iname":"BRD-K77432048","canonical_smiles":"COc1ccc(Nc2nc(N)nc(CN3CCCCC3)n2)cc1","inchi_key":"PVHJDJWPRZUURH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"704129","NameAliasMer":"BRD-K77432048","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77433548","pert_iname":"BRD-K77433548","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)C[C@]31CN(Cc2ccncc2)C1","inchi_key":"MOEADTRWTJDHBC-NRFANRHFSA-N","NameAliasMer":"BRD-K77433548","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77434972","pert_iname":"BRD-K77434972","canonical_smiles":"CO[C@H](C(=O)N(C)C[C@@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@@H]1C)[C@@H](C)CO)c4ccccc4","inchi_key":"DVGPQCDULGSEFB-HKJOVFRDSA-N","NameAliasMer":"BRD-K77434972","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77444669","pert_iname":"BRD-K77444669","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)Cc1cccnc1)c1ccc(cc1)C1=CCCCC1","inchi_key":"YYSUXJFSBKSHET-PLXFJCCSSA-N","NameAliasMer":"BRD-K77444669","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77456132","pert_iname":"BRD-K77456132","canonical_smiles":"CCC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2S(C)(=O)=O)c1ccc(cc1)-c1cccc(C)c1","inchi_key":"FPWPEMULKRPRSL-IFMALSPDSA-N","NameAliasMer":"BRD-K77456132","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77480336","pert_iname":"BRD-K77480336","canonical_smiles":"COc1ccc(/N=c/2cc(oc3ccc(O)cc23)c4ccc(OC)cc4)cc1","inchi_key":"GZBUZCUHQUUESZ-DARPEHSRSA-N","is_touchstone":0,"pubchem_cid":"1191868","NameAliasMer":"BRD-K77480336","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77502932","pert_iname":"BRD-K77502932","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CN(C3)C(=O)c3ccccn3)S(=O)(=O)c3ccc(C)cc3)n(C)c2c1","inchi_key":"AGGYLPBOERKGHY-VWLOTQADSA-N","NameAliasMer":"BRD-K77502932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77508012","pert_iname":"BRD-K77508012","canonical_smiles":"Cc1nn(C)c(C)c1Nc2nc(N)n[nH]2","inchi_key":"KDFFEMMTXVXXOB-UHFFFAOYSA-N","NameAliasMer":"BRD-K77508012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77517292","pert_iname":"BRD-K77517292","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccccc2)OCc3cn(CCCC1=O)nn3","inchi_key":"KNHKBBCFGVHHOP-BBTUJRGHSA-N","NameAliasMer":"BRD-K77517292","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77525326","pert_iname":"BRD-K77525326","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(ccc1N[C@@H]2CO)C#Cc1cccc(OC)c1","inchi_key":"GZIOURVMJXJAEG-VCTRFXNDSA-N","NameAliasMer":"BRD-K77525326","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77537540","pert_iname":"BRD-K77537540","canonical_smiles":"Cc1ccccc1S(=O)(=O)N1[C@H]2CNC[C@@H]1[C@@H]2c1ccc(cc1)-c1cccnc1","inchi_key":"HVABUQNFVHORBC-SGRGSNTQSA-N","NameAliasMer":"BRD-K77537540","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77540020","pert_iname":"BRD-K77540020","canonical_smiles":"O=C1N[C@H](COCc2cn(CC[C@@H]1Cc1ccccc1)nn2)c1ccccc1","inchi_key":"QTYAKTFIIZKPHO-TZIWHRDSSA-N","NameAliasMer":"BRD-K77540020","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77547920","pert_iname":"BRD-K77547920","canonical_smiles":"Cn1nnnc1Sc2ncnc3scc(c4ccc(Br)cc4)c23","inchi_key":"OYFRFXHZWLMGDU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"31055126","chembl_id":"CHEMBL1553183","molregno":977067,"PubChem_ID":31055126,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K77547920","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77564294","pert_iname":"BRD-K77564294","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)-c2ccccc2)CC[C@@H]1NC(=O)Cc1ccccn1","inchi_key":"HKZRXKNGDCOEMV-ONTIZHBOSA-N","NameAliasMer":"BRD-K77564294","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77579348","pert_iname":"BRD-K77579348","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)N[C@@H](C)c2ccccc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VBARFQGDBKSOKL-UCTCLUAXSA-N","NameAliasMer":"BRD-K77579348","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77588167","pert_iname":"BRD-K77588167","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1","inchi_key":"WFGAJOALFFTPKS-PNLZDCPESA-N","NameAliasMer":"BRD-K77588167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77596469","pert_iname":"BRD-K77596469","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1cccnc1)C(=O)NCc1ccc2OCOc2c1","inchi_key":"JSQFWOWYOCZIMF-AMDSOUHQSA-N","NameAliasMer":"BRD-K77596469","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77596635","pert_iname":"BRD-K77596635","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1ccc2OCOc2c1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"ADONDIFMYIEKMI-IXFSTUDKSA-N","NameAliasMer":"BRD-K77596635","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77603027","pert_iname":"BRD-K77603027","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)CC[C@@H]1NC(=O)Cc1cccnc1","inchi_key":"JZSLTRUJUOZFGD-DSITVLBTSA-N","NameAliasMer":"BRD-K77603027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77608452","pert_iname":"BRD-K77608452","canonical_smiles":"OC[C@@H]1[C@@H]([C@H]2CN(CC3CCOCC3)CCCCN12)c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"CUZIWLSYIOFIPC-MPFGFTFXSA-N","NameAliasMer":"BRD-K77608452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77608736","pert_iname":"BRD-K77608736","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"AAENOGRDWGDRJO-GTNJKRJXSA-N","NameAliasMer":"BRD-K77608736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77621546","pert_iname":"BRD-K77621546","canonical_smiles":"COC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NS(=O)(=O)C)cc23)[C@@H](CO)O1","inchi_key":"STSQWNRYWIJNCW-SFXCNKRSSA-N","NameAliasMer":"BRD-K77621546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77629773","pert_iname":"BRD-K77629773","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)Nc1c(C)noc1C","inchi_key":"DJGRJRLVSKCCNZ-FIAZIHOUSA-N","is_touchstone":0,"pubchem_cid":"54632190","NameAliasMer":"BRD-K77629773","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77631079","pert_iname":"BRD-K77631079","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)O)C[C@@H]2[C@H]1Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23","inchi_key":"BOKKRFULVUTARF-XGJBHWFVSA-N","NameAliasMer":"BRD-K77631079","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77640397","pert_iname":"BRD-K77640397","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(O)=O)O[C@@H]2COc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","inchi_key":"HJRBVKTVNLVVPO-YVWKXTFCSA-N","NameAliasMer":"BRD-K77640397","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77643021","pert_iname":"BRD-K77643021","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)c1cnccn1)c1ccc(cc1)C#CC1CC1","inchi_key":"VCUIMTGMOAETOU-JAXLGGSGSA-N","NameAliasMer":"BRD-K77643021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77644833","pert_iname":"BRD-K77644833","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"SUHQAMSFJCSMJM-CUAXAMRHSA-N","is_touchstone":0,"pubchem_cid":"44491589","NameAliasMer":"BRD-K77644833","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77644960","pert_iname":"BRD-K77644960","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCOCC2)Oc3cc(ccc3S1(=O)=O)c4cccnc4","inchi_key":"IXCMNLOSFSWDKI-ZYLNGJIFSA-N","NameAliasMer":"BRD-K77644960","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77658626","pert_iname":"BRD-K77658626","canonical_smiles":"CNC[C@@H]1Oc2c(NS(=O)(=O)c3ccc(OC)cc3)cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"QOQOLXTVYWSIIG-QYWGDWMGSA-N","NameAliasMer":"BRD-K77658626","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77660367","pert_iname":"BRD-K77660367","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)c1ccccc1","inchi_key":"YSDDRAAKFDNITG-XWPNQZOQSA-N","NameAliasMer":"BRD-K77660367","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77663706","pert_iname":"BRD-K77663706","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(C2)S(=O)(=O)c2ccccc2)N1CC1CCCC1","inchi_key":"BSIGSQJJGCVKJX-PKTZIBPZSA-N","is_touchstone":0,"pubchem_cid":"60190019","NameAliasMer":"BRD-K77663706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77681376","pert_iname":"BRD-K77681376","canonical_smiles":"[O-][N+](=O)c1cccc2[nH]c(CNc3nc(nc4n(cnc34)-c3ccsc3)N3CCOCC3)nc12","inchi_key":"FLKHSCQMBSUMSH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"45100431","NameAliasMer":"BRD-K77681376","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77687238","pert_iname":"BRD-K77687238","canonical_smiles":"COc1cccc(CN2C[C@@]3(C2)CN([C@H](CO)c2[nH]c4cc(OC)ccc4c32)S(C)(=O)=O)c1","inchi_key":"SIEBHIUQHNGFMH-OAQYLSRUSA-N","NameAliasMer":"BRD-K77687238","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77700305","pert_iname":"BRD-K77700305","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@H](C)NC[C@@H]1C","inchi_key":"OOHQDHOXZWVAAU-HKARXFIJSA-N","NameAliasMer":"BRD-K77700305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77703574","pert_iname":"BRD-K77703574","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N(C[C@@H]2C)[C@H](C)CO)c1","inchi_key":"UFPGTWMRZCUHBI-OREGWCPLSA-N","NameAliasMer":"BRD-K77703574","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77705921","pert_iname":"BRD-K77705921","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)C(=O)c3ccncc3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"TYGOPRMPKRHVEQ-HZTMJRFTSA-N","NameAliasMer":"BRD-K77705921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77709215","pert_iname":"BRD-K77709215","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H](NC(=O)c2ccc3OCOc3c2)[C@H](CO)O1","inchi_key":"OCHDOPTVTSINTO-MDZRGWNJSA-N","NameAliasMer":"BRD-K77709215","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77719922","pert_iname":"BRD-K77719922","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)NC[C@H]1C)NS(=O)(=O)c1cccc(Cl)c1","inchi_key":"PSXVKIUCJIMJLV-MCFFVMPBSA-N","NameAliasMer":"BRD-K77719922","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77726270","pert_iname":"BRD-K77726270","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccn3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"NFKQXDUJHPCZLU-JXQFQVJHSA-N","NameAliasMer":"BRD-K77726270","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77729938","pert_iname":"BRD-K77729938","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"RRCKKFPVDDPSKT-SLYNCCJLSA-N","NameAliasMer":"BRD-K77729938","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77741497","pert_iname":"BRD-K77741497","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"LFSFSXVVLAKPPY-UOJGMACNSA-N","NameAliasMer":"BRD-K77741497","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77750380","pert_iname":"BRD-K77750380","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O","inchi_key":"HICHWNNNCJDVID-MBWUYLOXSA-N","is_touchstone":0,"pubchem_cid":"44620728","NameAliasMer":"BRD-K77750380","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77758624","pert_iname":"BRD-K77758624","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1F)C[C@]31CCN(CC1)C(=O)C1CC1","inchi_key":"NMQVXTLAAJECCC-XMMPIXPASA-N","NameAliasMer":"BRD-K77758624","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77760488","pert_iname":"BRD-K77760488","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)Oc3cc(ccc3S1(=O)=O)c4ccc(F)cc4","inchi_key":"CNGAJTGATCBZHJ-RHGYRFJNSA-N","is_touchstone":0,"pubchem_cid":"54625502","NameAliasMer":"BRD-K77760488","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77762110","pert_iname":"BRD-K77762110","canonical_smiles":"Fc1cccc(F)c1S(=O)(=O)NCCCCNS(=O)(=O)c2ccc3OCCOc3c2","inchi_key":"VKISUPQZQYQECK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25243786","chembl_id":"CHEMBL1091795","molregno":620071,"PubChem_ID":25243786,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K77762110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77774562","pert_iname":"BRD-K77774562","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]2N(CCC(F)(F)F)C1","inchi_key":"LOZCXWBJFMLABO-OKYOBFRVSA-N","NameAliasMer":"BRD-K77774562","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77786391","pert_iname":"BRD-K77786391","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CCOCC2)O1","inchi_key":"MTMISLSQWFYTRE-MXEMCNAFSA-N","NameAliasMer":"BRD-K77786391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77789137","pert_iname":"BRD-K77789137","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ccc(NC(=O)C4CC4)cc3C1=O","inchi_key":"KUULAZFVSMPUFO-YYULODDRSA-N","NameAliasMer":"BRD-K77789137","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77790153","pert_iname":"BRD-K77790153","canonical_smiles":"N#Cc1ccc(cc1)-c1ccc(cc1)[C@H]1[C@H]2CN(Cc3cocn3)C[C@@H]1N2","inchi_key":"ZIYBKRPCCDRZAD-ZBYYUNFXSA-N","is_touchstone":0,"pubchem_cid":"60185137","NameAliasMer":"BRD-K77790153","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77791851","pert_iname":"BRD-K77791851","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(c2)C(=O)O)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"QELHGDMSGADVOM-IEOSBIPESA-N","NameAliasMer":"BRD-K77791851","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77793090","pert_iname":"BRD-K77793090","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(OC)c3)cc2OC[C@@H]1C)OC","inchi_key":"NWXQZACELVQCTR-GOHWNWGWSA-N","is_touchstone":0,"pubchem_cid":"54631447","NameAliasMer":"BRD-K77793090","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77795481","pert_iname":"BRD-K77795481","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@H]1CN(CC2=O)C(=O)CN1CCOCC1","inchi_key":"MEZRSQVRRGLIAD-AWRGLXIESA-N","NameAliasMer":"BRD-K77795481","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77800502","pert_iname":"BRD-K77800502","canonical_smiles":"CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H]([C@H]2C1)c1ccc(cc1)-c1ccc(cc1)C(=O)N(C)C","inchi_key":"XKMPVOSJABXCIB-UBFVSLLYSA-N","NameAliasMer":"BRD-K77800502","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77804886","pert_iname":"BRD-K77804886","canonical_smiles":"CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1","inchi_key":"WVVDCAKHEAPTNY-ZVZYQTTQSA-N","NameAliasMer":"BRD-K77804886","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77805051","pert_iname":"BRD-K77805051","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"CFEPXBTYRQWTEY-YCRNBWNJSA-N","NameAliasMer":"BRD-K77805051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77811363","pert_iname":"BRD-K77811363","canonical_smiles":"CN(C)C(=O)c1cc2CN([C@H](CCO)c2c(n1)-c1cccc(c1)-c1ccc(F)cc1)[S@](=O)C(C)(C)C","inchi_key":"AGIZNZOEGDEWTD-GPJMPKJXSA-N","NameAliasMer":"BRD-K77811363","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77827548","pert_iname":"BRD-K77827548","canonical_smiles":"COCCNC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NS(=O)(=O)c4ccccc4)cc23)[C@@H](CO)O1","inchi_key":"GQLDDSCVBIFPRR-LQOJQYNMSA-N","NameAliasMer":"BRD-K77827548","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77831863","pert_iname":"BRD-K77831863","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","inchi_key":"ZTKNNPSVJPUDLJ-HLAWJBBLSA-N","is_touchstone":0,"pubchem_cid":"54638496","NameAliasMer":"BRD-K77831863","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77835518","pert_iname":"BRD-K77835518","canonical_smiles":"COc1cccc(CNC(=O)C[C@H]2O[C@@H](CO)[C@H](NC(=O)C3CCC3)C=C2)c1","inchi_key":"QDYPPDFKKOAHDR-OTWHNJEPSA-N","NameAliasMer":"BRD-K77835518","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77836949","pert_iname":"BRD-K77836949","canonical_smiles":"CC(C)COC(=O)N(C)C[C@H]1OCc2cn(CCCC(=O)N(C[C@H]1C)[C@@H](C)CO)nn2","inchi_key":"UOJDQXZVAPFQKD-ZIFCJYIRSA-N","NameAliasMer":"BRD-K77836949","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77845911","pert_iname":"BRD-K77845911","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"KBNILDCQMNAARZ-GNBJCERTSA-N","NameAliasMer":"BRD-K77845911","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77871059","pert_iname":"BRD-K77871059","canonical_smiles":"CCC(=O)N1[C@@H](CO)[C@H]([C@@H]1CN(C)C(=O)c1ccccc1F)c1ccccc1","inchi_key":"JELGKZCIOQUBDC-ZJOUEHCJSA-N","NameAliasMer":"BRD-K77871059","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77873562","pert_iname":"BRD-K77873562","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)N3CCCCC3)OCc4cnnn4CCCC1=O","inchi_key":"WJAIMBKFVIKGAD-UFPGJGBJSA-N","NameAliasMer":"BRD-K77873562","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77874118","pert_iname":"BRD-K77874118","canonical_smiles":"CC(C)(O)C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@H]12)S(C)(=O)=O","inchi_key":"YEHATWKIPRQBPF-AABGKKOBSA-N","NameAliasMer":"BRD-K77874118","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77877235","pert_iname":"BRD-K77877235","canonical_smiles":"CCS(=O)(=O)N1CC2(C1)[C@@H]([C@H](CO)N2Cc1ccc(F)cc1)c1ccccc1","inchi_key":"ZAJITYGKPNYIKO-VQTJNVASSA-N","NameAliasMer":"BRD-K77877235","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77888550","pert_iname":"BRD-K77888550","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(OC)c3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","inchi_key":"NFEVTECKVPPYCJ-VKIDHGPPSA-N","is_touchstone":0,"pubchem_cid":"54632214","NameAliasMer":"BRD-K77888550","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77888593","pert_iname":"BRD-K77888593","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(CCC(F)(F)F)C2)N1C(=O)C1CCC1","inchi_key":"MUVVKOMLIFNIHE-IAGOWNOFSA-N","NameAliasMer":"BRD-K77888593","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77899084","pert_iname":"BRD-K77899084","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc3ncc(cc3C1=O)C4=CCCCC4","inchi_key":"KHGWYQNTVNQZQS-ISJBWFOZSA-N","is_touchstone":0,"pubchem_cid":"54629195","NameAliasMer":"BRD-K77899084","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K77933659","pert_iname":"BRD-K77933659","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NC4CCCCC4)O[C@@H]3CO)c2c1","inchi_key":"KRQAAGOFZVBHDO-FCMRVMJTSA-N","NameAliasMer":"BRD-K77933659","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K77953075","pert_iname":"BRD-K77953075","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@@H](Oc4ccc(NS(=O)(=O)C)cc34)[C@H](CO)O2","inchi_key":"LHGLZDQGJZRLBC-VKSDOSABSA-N","NameAliasMer":"BRD-K77953075","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77954087","pert_iname":"BRD-K77954087","canonical_smiles":"C[C@@H](O)C#Cc1ccc2c(O[C@@H](CN(C)Cc3ccc(cc3)c4ccccc4)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"AXBJPSYRCLUHNL-UMDYSXRGSA-N","NameAliasMer":"BRD-K77954087","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K77983109","pert_iname":"BRD-K77983109","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C(=O)Cc3ccccc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"IEZOTXDZAGKSTL-BCVXLEMTSA-N","NameAliasMer":"BRD-K77983109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77984885","pert_iname":"BRD-K77984885","canonical_smiles":"CCCC(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2Cc2cocn2)c2ccccc12","inchi_key":"DJJJRMTZLLUIKB-AOIWGVFYSA-N","NameAliasMer":"BRD-K77984885","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K77990919","pert_iname":"BRD-K77990919","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)S(=O)(=O)c1ccccc1C","inchi_key":"YGJZTJCUYCBWQH-SGIRGMQISA-N","NameAliasMer":"BRD-K77990919","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77995433","pert_iname":"BRD-K77995433","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc3ccc(cc3CC1=O)N(C)C","inchi_key":"YDVGKUJDDDVPAV-JXQFQVJHSA-N","NameAliasMer":"BRD-K77995433","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78009480","pert_iname":"BRD-K78009480","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"YWYDVFGOYOJBGO-HULNYRCFSA-N","NameAliasMer":"BRD-K78009480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78011385","pert_iname":"BRD-K78011385","canonical_smiles":"CO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"FDINZZIDFRBVPX-GQIGUUNPSA-N","NameAliasMer":"BRD-K78011385","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78013650","pert_iname":"BRD-K78013650","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc3c(NC(=O)c4nc5ccccc5s4)cccc3C1=O","inchi_key":"HGFXOAFBCBBPMM-UZINWLIJSA-N","is_touchstone":0,"pubchem_cid":"44497470","NameAliasMer":"BRD-K78013650","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78014537","pert_iname":"BRD-K78014537","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CN(Cc4cc(F)ccc4F)C3)n(C)c2c1","inchi_key":"KHTFWCUGMOEGDY-LJQANCHMSA-N","is_touchstone":0,"pubchem_cid":"60190368","NameAliasMer":"BRD-K78014537","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K78023266","pert_iname":"BRD-K78023266","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCc3ccncn3)CC[C@H]2N(C1)C(=O)Nc1ccccc1","inchi_key":"DCLGJFWUMIZFMI-MHTWAQMVSA-N","NameAliasMer":"BRD-K78023266","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78025571","pert_iname":"BRD-K78025571","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"JVHWMDYUDFIPKY-DVHCVUMVSA-N","NameAliasMer":"BRD-K78025571","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78032863","pert_iname":"BRD-K78032863","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(Cc4nccs4)CC3)C(=O)NC(C)C)n(C)c2c1","inchi_key":"PPRTXVLQEFGUPH-NRFANRHFSA-N","NameAliasMer":"BRD-K78032863","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K78062244","pert_iname":"BRD-K78062244","canonical_smiles":"COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C)(C)N1C(=O)CCl","inchi_key":"YTNZJAMWMLPAQY-ZDUSSCGKSA-N","is_touchstone":0,"pubchem_cid":"6545175","chembl_id":"CHEMBL1352850","molregno":776734,"PubChem_ID":6545175,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K78062244","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78074929","pert_iname":"BRD-K78074929","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2OC[C@H](C)NC[C@H]1C","inchi_key":"ITUDOLAPOXZKHG-IEGUWTFLSA-N","NameAliasMer":"BRD-K78074929","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K78088483","pert_iname":"BRD-K78088483","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#CC(C)C","inchi_key":"HGEDECRDPWELMS-FBLLAGFSSA-N","NameAliasMer":"BRD-K78088483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78094112","pert_iname":"BRD-K78094112","canonical_smiles":"CCCNC(=O)N1[C@@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)-c1ccccc1F","inchi_key":"NYKFFZXKZNVNOG-HSALFYBXSA-N","NameAliasMer":"BRD-K78094112","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78097639","pert_iname":"BRD-K78097639","canonical_smiles":"CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1cccnc1)C(=O)NCCc1ccncc1","inchi_key":"YESIXAXFOCXQOM-GIEABIOQSA-N","NameAliasMer":"BRD-K78097639","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78099132","pert_iname":"BRD-K78099132","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"YWYDVFGOYOJBGO-NAZDKBRTSA-N","NameAliasMer":"BRD-K78099132","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78105568","pert_iname":"BRD-K78105568","canonical_smiles":"COc1ccc(CN2C[C@]3(CN(C3)C(=O)c3ccccc3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)cc1","inchi_key":"YLGFRUMMMRQJOB-AREMUKBSSA-N","NameAliasMer":"BRD-K78105568","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78118043","pert_iname":"BRD-K78118043","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2F)Oc3ncc(cc3C1=O)C4=CCCC4","inchi_key":"UPQGSBDKNNCSHF-MPCDZSKCSA-N","NameAliasMer":"BRD-K78118043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78120854","pert_iname":"BRD-K78120854","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"DIBJIDYNEHVBAV-KFRKLSNLSA-N","NameAliasMer":"BRD-K78120854","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78121324","pert_iname":"BRD-K78121324","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]2N([C@@H]1C(O)=O)C(=O)C1CCCCC1","inchi_key":"QRMANUUKSUBTTM-XEYPJELSSA-N","NameAliasMer":"BRD-K78121324","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78122632","pert_iname":"BRD-K78122632","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@@H]2C)[C@@H](C)CO","inchi_key":"GTRXSASKUSVSHJ-IHMCZWCLSA-N","NameAliasMer":"BRD-K78122632","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78124775","pert_iname":"BRD-K78124775","canonical_smiles":"CCS(=O)(=O)N1C[C@@]2(C1)CN([C@@H](CO)c1[nH]c3cc(OC)ccc3c21)S(=O)(=O)c1cn(C)cn1","inchi_key":"JUNBOAZEJBWYHM-KRWDZBQOSA-N","NameAliasMer":"BRD-K78124775","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78128989","pert_iname":"BRD-K78128989","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1","inchi_key":"IOGMTQBPALZMTJ-LSWJPFSZSA-N","NameAliasMer":"BRD-K78128989","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78130859","pert_iname":"BRD-K78130859","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(CC4CCCC4)C[C@]33CN(C3)C(=O)Nc3ccccc3)n(C)c2c1","inchi_key":"KBIWILBYYQSWIL-VWLOTQADSA-N","NameAliasMer":"BRD-K78130859","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78132017","pert_iname":"BRD-K78132017","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@H]1[C@@H]2CNC[C@H]1N2Cc1ccc(F)cc1","inchi_key":"HFQBYQMBUVKPKU-YXFZHOHLSA-N","NameAliasMer":"BRD-K78132017","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78133682","pert_iname":"BRD-K78133682","canonical_smiles":"COc1cccc(c1)-c1cccc(c1)-c1nc(cc2CN([C@@H](CCO)c12)[S@@](=O)C(C)(C)C)C(=O)NCC(F)(F)F","inchi_key":"ZACPEVQRHPQJRQ-KHMLVVKISA-N","is_touchstone":0,"pubchem_cid":"54649454","chembl_id":"CHEMBL2361787","molregno":1538976,"PubChem_ID":54649454,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K78133682","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78160105","pert_iname":"BRD-K78160105","canonical_smiles":"COc1ccccc1CN1CC[C@H]2[C@@H]1c1cc(ccc1N[C@@H]2CO)C#Cc1ccccc1","inchi_key":"MENQJJQMXIRPEC-KODFZCBSSA-N","NameAliasMer":"BRD-K78160105","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78160230","pert_iname":"BRD-K78160230","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)c1ccc2OCOc2c1)-c1ccc(cc1)C#N","inchi_key":"KDZDGXJIHOWGHH-CHZKFRDHSA-N","NameAliasMer":"BRD-K78160230","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K78869873","pert_iname":"BRD-K78869873","canonical_smiles":"COc1cccc(CN2[C@@H](CO)[C@H](c3ccccc3)C22CN(C2)C(=O)C2CCCCC2)c1","inchi_key":"PFMWKVKHLLGSFC-DQEYMECFSA-N","NameAliasMer":"BRD-K78869873","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78891011","pert_iname":"BRD-K78891011","canonical_smiles":"CN(C)C(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc23)[C@H](CO)O1","inchi_key":"HTNOASUNFPMBNX-JXYHXMIBSA-N","NameAliasMer":"BRD-K78891011","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78904620","pert_iname":"BRD-K78904620","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","inchi_key":"CUCZIJHOBJDKMN-YVHKJVDXSA-N","NameAliasMer":"BRD-K78904620","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78908189","pert_iname":"BRD-K78908189","canonical_smiles":"COc1ccc(C#Cc2ccc3c(O[C@@H](CN(C)C(=O)CN4CCOCC4)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c2)cc1","inchi_key":"NJKSHKHIQBEBBM-LXWOLXCRSA-N","NameAliasMer":"BRD-K78908189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78913846","pert_iname":"BRD-K78913846","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C","inchi_key":"ILRMXYQNFGXKSX-RZQQEMMASA-N","NameAliasMer":"BRD-K78913846","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78914942","pert_iname":"BRD-K78914942","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(O)=O)CC[C@H]2N(C1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1","inchi_key":"WUYMKGAOXGWOLL-VHHKXPHXSA-N","NameAliasMer":"BRD-K78914942","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78915806","pert_iname":"BRD-K78915806","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3c(NC(=O)CCCCCC(=O)Nc4ccccc4N)cccc3C1=O","inchi_key":"KPNIWBUOMWGGPJ-FXZPAHAQSA-N","is_touchstone":0,"pubchem_cid":"44507165","chembl_id":"CHEMBL2133788","molregno":1405739,"PubChem_ID":44507165,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K78915806","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78918239","pert_iname":"BRD-K78918239","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1cccc(c1)-c1nc(cc2CN([C@@H](CCO)c12)[S@@](=O)C(C)(C)C)C(=O)NCc1ccccc1","inchi_key":"LFBXRJWXGRWLKM-LPCUMCRCSA-N","NameAliasMer":"BRD-K78918239","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78921480","pert_iname":"BRD-K78921480","canonical_smiles":"COC(=O)N(C)C[C@@H]1OCc2cn(CCCC(=O)N(C[C@@H]1C)[C@H](C)CO)nn2","inchi_key":"UUDITCQIVHGHRN-LZWOXQAQSA-N","NameAliasMer":"BRD-K78921480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78939963","pert_iname":"BRD-K78939963","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"WYDHQCWIOCTAOJ-YWWGLXIYSA-N","NameAliasMer":"BRD-K78939963","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78944321","pert_iname":"BRD-K78944321","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O","inchi_key":"QMGYLKINQXSPDQ-ZAUAPEEVSA-N","is_touchstone":0,"pubchem_cid":"44620704","NameAliasMer":"BRD-K78944321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78948132","pert_iname":"BRD-K78948132","canonical_smiles":"COC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@H](CO)O1","inchi_key":"CYYYAXPAVULRAL-HUOQQOJOSA-N","NameAliasMer":"BRD-K78948132","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78954318","pert_iname":"BRD-K78954318","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C","inchi_key":"IQLGILJFFYEPBE-AXHZCLLHSA-N","NameAliasMer":"BRD-K78954318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78957196","pert_iname":"BRD-K78957196","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(CC3)C(=O)Nc3ccccc3F)C(C)=O)n(C)c2c1","inchi_key":"ATPMKTNAYRSKDB-HSZRJFAPSA-N","NameAliasMer":"BRD-K78957196","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78959251","pert_iname":"BRD-K78959251","canonical_smiles":"CN1[C@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)-c1cccc(F)c1)C(=O)c1ccccc1F","inchi_key":"GKEXEEJLCYEBRL-AMDXRBSFSA-N","NameAliasMer":"BRD-K78959251","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78961368","pert_iname":"BRD-K78961368","canonical_smiles":"CCCC#Cc1ccc2c(O[C@@H](CN(C)CC3CCOCC3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"YPWSXDREONXLFW-WATLYSKOSA-N","NameAliasMer":"BRD-K78961368","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78970311","pert_iname":"BRD-K78970311","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C","inchi_key":"BQPYXUUVDOUQTE-TYPXCFOJSA-N","NameAliasMer":"BRD-K78970311","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78976513","pert_iname":"BRD-K78976513","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"MNWVVWQDNRNIMM-DFIYOIEZSA-N","NameAliasMer":"BRD-K78976513","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78978845","pert_iname":"BRD-K78978845","canonical_smiles":"CCCC#Cc1cnc2O[C@H](CN(C)C(=O)CCN3CCCCC3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"VKSOWNIUNHUMMN-TZBSWOFLSA-N","NameAliasMer":"BRD-K78978845","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78984681","pert_iname":"BRD-K78984681","canonical_smiles":"Cc1cc(C)n2ncc(C(=O)Nc3ccc4OCCOc4c3)c2n1","inchi_key":"FYMHBWNKWMMBPY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138067","NameAliasMer":"BRD-K78984681","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78987935","pert_iname":"BRD-K78987935","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)c1cccnc1)c1ccc(cc1)-c1ccccc1F","inchi_key":"CSXAVIOBTDLUSY-GPXNEJASSA-N","NameAliasMer":"BRD-K78987935","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78989575","pert_iname":"BRD-K78989575","canonical_smiles":"CS(=O)(=O)N1[C@H](CO)[C@H](c2ccccc2)C11CN(C1)C(=O)c1ccccc1F","inchi_key":"WBKLPYUDVKUXGC-MSOLQXFVSA-N","NameAliasMer":"BRD-K78989575","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79001525","pert_iname":"BRD-K79001525","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)c1cccnc1)c1ccc(cc1)-c1ccccc1F","inchi_key":"CSXAVIOBTDLUSY-FIXSFTCYSA-N","NameAliasMer":"BRD-K79001525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79003015","pert_iname":"BRD-K79003015","canonical_smiles":"CC(C)OC(=O)N(C)C[C@@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"JTQSYHMCCHKQKK-RNHFSVANSA-N","NameAliasMer":"BRD-K79003015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79004751","pert_iname":"BRD-K79004751","canonical_smiles":"COc1cccc(CNC(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NS(=O)(=O)c5ccccc5F)cc4C(=O)N3C)O2)c1","inchi_key":"MRUYUJCJGOFQDV-AVPJRLCVSA-N","NameAliasMer":"BRD-K79004751","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79025148","pert_iname":"BRD-K79025148","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]([C@@H]1C(O)=O)N2CCc1ccccc1","inchi_key":"BMAHPQVXADCICS-IQFVJIFQSA-N","NameAliasMer":"BRD-K79025148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79027739","pert_iname":"BRD-K79027739","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCN(C)C)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"IEBNCDQMHLDDBS-YZIHRLCOSA-N","NameAliasMer":"BRD-K79027739","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79027750","pert_iname":"BRD-K79027750","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)NC[C@H]1C","inchi_key":"BGDCTPQGAPJUMB-IGCXYCKISA-N","NameAliasMer":"BRD-K79027750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79032360","pert_iname":"BRD-K79032360","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)CC1CC1)c1ccc(cc1)C#Cc1cccc(F)c1","inchi_key":"KVYFFHXHDYUNDP-PLXFJCCSSA-N","NameAliasMer":"BRD-K79032360","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79035462","pert_iname":"BRD-K79035462","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CNc3ccccc23)N1C(=O)Cc1ccccn1","inchi_key":"SSAZKPRPAYUHJV-NUJGCVRESA-N","NameAliasMer":"BRD-K79035462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79052598","pert_iname":"BRD-K79052598","canonical_smiles":"C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCCc1cc(O)c(O)cc1O","inchi_key":"QPXXBQFEWKKJGB-QWRGUYRKSA-N","is_touchstone":0,"pubchem_cid":"73707598","NameAliasMer":"BRD-K79052598","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79064338","pert_iname":"BRD-K79064338","canonical_smiles":"O[C@@H]1CN[C@@H]2CC[C@H](CC(=O)NCCN3CCCCC3)O[C@H]2COC1","inchi_key":"WSFSIZCPNKDEIH-VQHPVUNQSA-N","NameAliasMer":"BRD-K79064338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79064458","pert_iname":"BRD-K79064458","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)C)Oc2ncc(cc2C1=O)c3ccc(C)cc3","inchi_key":"YNLPQPKWJFYZTR-XGHQBKJUSA-N","NameAliasMer":"BRD-K79064458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79080366","pert_iname":"BRD-K79080366","canonical_smiles":"CCCN(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"CXNSNJNJSOSVDN-DFIYOIEZSA-N","is_touchstone":0,"pubchem_cid":"54619464","NameAliasMer":"BRD-K79080366","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79090110","pert_iname":"BRD-K79090110","canonical_smiles":"COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3C(=O)N2C)O1","inchi_key":"ANPNCKARMDTJMY-WPYKKVEZSA-N","NameAliasMer":"BRD-K79090110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79094264","pert_iname":"BRD-K79094264","canonical_smiles":"CCCC(=O)N1C[C@@]2(C1)CN(Cc1cccnc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"OIZGWIYJEQNSEA-OAQYLSRUSA-N","NameAliasMer":"BRD-K79094264","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79095355","pert_iname":"BRD-K79095355","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)S(=O)(=O)c1cn(C)cn1","inchi_key":"YKIBEPHUZNWDRX-VTYHHJSWSA-N","NameAliasMer":"BRD-K79095355","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79102010","pert_iname":"BRD-K79102010","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C1=O","inchi_key":"YNYUVEOCZHZCOQ-YTZAWJCFSA-N","is_touchstone":0,"pubchem_cid":"44489122","NameAliasMer":"BRD-K79102010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79103937","pert_iname":"BRD-K79103937","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc3ncc(C#CCN(C)C)cc3C1=O","inchi_key":"UOHQMYXKCBJNRU-OHUGHZGNSA-N","is_touchstone":0,"pubchem_cid":"54625470","NameAliasMer":"BRD-K79103937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79106006","pert_iname":"BRD-K79106006","canonical_smiles":"CN1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)NCC1CC1","inchi_key":"INXWNUBULGNKSP-OYNZBZHQSA-N","NameAliasMer":"BRD-K79106006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79106177","pert_iname":"BRD-K79106177","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"FAXXRWNSKSYYIM-DMPWYTOCSA-N","NameAliasMer":"BRD-K79106177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79112806","pert_iname":"BRD-K79112806","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"HPPNONYMLIWSNI-NBCVKUGOSA-N","is_touchstone":0,"pubchem_cid":"54615000","NameAliasMer":"BRD-K79112806","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79116978","pert_iname":"BRD-K79116978","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]2COc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C1=O","inchi_key":"TUUZOQPHVDGSNW-LNBJVWSJSA-N","NameAliasMer":"BRD-K79116978","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79118917","pert_iname":"BRD-K79118917","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"RIFMDYVXBSMSIP-YZZKKUAISA-N","NameAliasMer":"BRD-K79118917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79131144","pert_iname":"BRD-K79131144","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"ZQNJSJYLLBSSCW-IULAASEQSA-N","NameAliasMer":"BRD-K79131144","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79131428","pert_iname":"BRD-K79131428","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"GEPQSEIVCGMSGO-PIMCHDTMSA-N","is_touchstone":0,"pubchem_cid":"44487559","chembl_id":"CHEMBL1979419","molregno":1300710,"PubChem_ID":44487559,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K79131428","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79138145","pert_iname":"BRD-K79138145","canonical_smiles":"OC[C@@H]1[C@@H]([C@H]2CN(CCCCN12)C(=O)CN1CCOCC1)c1ccc(Br)cc1","inchi_key":"KXKKPFBBPZKNMX-SFHLNBCPSA-N","NameAliasMer":"BRD-K79138145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79145303","pert_iname":"BRD-K79145303","canonical_smiles":"CCC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccccc2F)O[C@H]1CO","inchi_key":"BYMJCSXXYVSKMN-IMJJTQAJSA-N","NameAliasMer":"BRD-K79145303","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79145797","pert_iname":"BRD-K79145797","canonical_smiles":"C/C=C/c1cnc2O[C@H](CN(C)Cc3cccc(c3)C(=O)O)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"FNIHZEFWPVWWQI-ZPXOVLSXSA-N","NameAliasMer":"BRD-K79145797","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79149684","pert_iname":"BRD-K79149684","canonical_smiles":"COCC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C[C@@H]12)C(=O)NC1CCCC1","inchi_key":"LNDCJTLPGUEJLJ-RBZQAINGSA-N","NameAliasMer":"BRD-K79149684","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79153888","pert_iname":"BRD-K79153888","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCc3ccc(cc3)-c3ccccc3)O[C@H]2COc2ccc(NS(C)(=O)=O)cc2C1=O","inchi_key":"IPBHQWGLWRAHKP-MPYJOUPCSA-N","NameAliasMer":"BRD-K79153888","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79157597","pert_iname":"BRD-K79157597","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CC1CC1","inchi_key":"ZWMNFEZEGHFZOH-GOHWNWGWSA-N","NameAliasMer":"BRD-K79157597","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79157816","pert_iname":"BRD-K79157816","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)CC1CC1)c1ccc(cc1)C#Cc1cccc(F)c1","inchi_key":"KVYFFHXHDYUNDP-UMFSSWHCSA-N","NameAliasMer":"BRD-K79157816","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K79184162","pert_iname":"BRD-K79184162","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2ccc3OCOc3c2)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1","inchi_key":"WVRHSCPXBJSNMQ-MMOPVJDHSA-N","NameAliasMer":"BRD-K79184162","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K79219981","pert_iname":"BRD-K79219981","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCCCN3CCOCC3)O[C@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"CJRLOTNMWBMMLN-QQSVUBKYSA-N","NameAliasMer":"BRD-K79219981","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K79251086","pert_iname":"BRD-K79251086","canonical_smiles":"Oc1ccc(CNc2ccccn2)c2cccnc12","inchi_key":"FEKDIEXJLUWHRY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338815","NameAliasMer":"BRD-K79251086","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K79258593","pert_iname":"BRD-K79258593","canonical_smiles":"CO[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"FWFBMTYWKZBKQZ-HYFFOGBASA-N","NameAliasMer":"BRD-K79258593","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79259004","pert_iname":"BRD-K79259004","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3c(NS(=O)(=O)C)cccc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"IAKBBZLEORGFOS-YZZKKUAISA-N","NameAliasMer":"BRD-K79259004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79259704","pert_iname":"BRD-K79259704","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@H]2CN(Cc3ccccn3)C[C@@H]1N2","inchi_key":"NUJLANJDZAUKOX-DZQCNVRRSA-N","NameAliasMer":"BRD-K79259704","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79260617","pert_iname":"BRD-K79260617","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)N3CCN(CC3)c3ccccc3)CC[C@H]2N(C1)C(=O)c1cnccn1","inchi_key":"LCHNJAZNAXXEPD-JSRBNTPPSA-N","NameAliasMer":"BRD-K79260617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79260832","pert_iname":"BRD-K79260832","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"ZQNJSJYLLBSSCW-CDNUTCOBSA-N","NameAliasMer":"BRD-K79260832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79275879","pert_iname":"BRD-K79275879","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2C(=O)O)Oc3cc(ccc3S1(=O)=O)c4ccc(F)cc4","inchi_key":"KSASPYMRGHUFQD-JVAFGIKQSA-N","NameAliasMer":"BRD-K79275879","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79277758","pert_iname":"BRD-K79277758","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2nccs2)C=C[C@H]1NC(=O)c1cccc(F)c1","inchi_key":"UCAVQNBXNWPRQF-KFWWJZLASA-N","NameAliasMer":"BRD-K79277758","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79287095","pert_iname":"BRD-K79287095","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)S(=O)(=O)c1cccc(F)c1","inchi_key":"CLEQMQKIMXWXCD-VDKIKQQVSA-N","NameAliasMer":"BRD-K79287095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79302166","pert_iname":"BRD-K79302166","canonical_smiles":"COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)c3cnccn3)[C@@H](CO)O2)nn1","inchi_key":"WCJFLIIYNCSVNP-QLVMHMETSA-N","NameAliasMer":"BRD-K79302166","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79324911","pert_iname":"BRD-K79324911","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)CC3(CCCCC3)CN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N","inchi_key":"UQIOGDUGITZYBI-ZODMCCGTSA-N","NameAliasMer":"BRD-K79324911","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79326278","pert_iname":"BRD-K79326278","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"JZEVKSWSVNZKOH-SFOWLQBLSA-N","NameAliasMer":"BRD-K79326278","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79330967","pert_iname":"BRD-K79330967","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(CC3CCCC3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"VSOIFNIWZGPCNV-RLSLOFABSA-N","NameAliasMer":"BRD-K79330967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79333016","pert_iname":"BRD-K79333016","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"LYYREMJMDQKNES-OYSPMZIOSA-N","NameAliasMer":"BRD-K79333016","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79339982","pert_iname":"BRD-K79339982","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC(F)(F)F)C[C@@H]2[C@H]1Oc3ccc(NC(=O)c4cccnc4)cc23","inchi_key":"ILIPRRONQGJVHL-IHMNZUQTSA-N","NameAliasMer":"BRD-K79339982","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79342257","pert_iname":"BRD-K79342257","canonical_smiles":"Nc1scc2c(nn(c3ccccc3)c(=O)c12)C(=O)O","inchi_key":"XOQUOBZQPFFOSV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"9795907","chembl_id":"CHEMBL461622","molregno":471070,"PubChem_ID":9795907,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K79342257","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79345052","pert_iname":"BRD-K79345052","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cccnc2)Oc3cc(C#CC4(O)CCCC4)ccc3S1(=O)=O","inchi_key":"WKIFXSCDZKRENS-BPYKYCOYSA-N","NameAliasMer":"BRD-K79345052","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K79356120","pert_iname":"BRD-K79356120","canonical_smiles":"CCCNC(=O)N1C[C@]2(CCN(Cc3cccc(OC)c3)CC2)c2c([C@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"WBAIGTCWGWFEBK-AREMUKBSSA-N","NameAliasMer":"BRD-K79356120","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79367177","pert_iname":"BRD-K79367177","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)CN1CCOCC1","inchi_key":"UGPRBZOFAYTTOL-AXHZCLLHSA-N","NameAliasMer":"BRD-K79367177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79367755","pert_iname":"BRD-K79367755","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"MNWVVWQDNRNIMM-FHAGJXEFSA-N","NameAliasMer":"BRD-K79367755","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K79381128","pert_iname":"BRD-K79381128","canonical_smiles":"FC(F)(F)Sc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12","inchi_key":"JAVHEOIOLMWJCB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44460120","chembl_id":"CHEMBL1270004","molregno":709242,"PubChem_ID":44460120,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K79381128","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79382100","pert_iname":"BRD-K79382100","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)CC[C@H]1NC(=O)Nc1cccc(F)c1","inchi_key":"FXPAFMKRDBMTQM-RLLQIKCJSA-N","NameAliasMer":"BRD-K79382100","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79390395","pert_iname":"BRD-K79390395","canonical_smiles":"Cc1cc(C(=O)CCl)c(C)n1CCc2ccc(Cl)cc2","inchi_key":"PBBZQGGDDNSZDP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2442307","chembl_id":"CHEMBL1467760","molregno":891644,"PubChem_ID":2442307,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K79390395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79407655","pert_iname":"BRD-K79407655","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C1=O","inchi_key":"GUDRVYMVDJFNLW-PIMCHDTMSA-N","is_touchstone":0,"pubchem_cid":"54616049","NameAliasMer":"BRD-K79407655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79410674","pert_iname":"BRD-K79410674","canonical_smiles":"CN(C)C(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)c2ccc(F)cc2)C=C1","inchi_key":"AKLLRXAVVXEIMF-RBSFLKMASA-N","NameAliasMer":"BRD-K79410674","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79414420","pert_iname":"BRD-K79414420","canonical_smiles":"CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)Nc1ccc(OC)c(Cl)c1","inchi_key":"UPHKKUIXSHQDEA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138126","NameAliasMer":"BRD-K79414420","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79422060","pert_iname":"BRD-K79422060","canonical_smiles":"OC[C@H]1[C@@H]2[C@@H](CN(C(=O)c3cccnc3)c3ccccc23)N1C(=O)CN1CCOCC1","inchi_key":"ZCKQQEZZHOAJHU-URVUXULASA-N","NameAliasMer":"BRD-K79422060","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79426639","pert_iname":"BRD-K79426639","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3c(NS(=O)(=O)C)cccc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"IAKBBZLEORGFOS-PMAPCBKXSA-N","NameAliasMer":"BRD-K79426639","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79435297","pert_iname":"BRD-K79435297","canonical_smiles":"CCC(=O)N1CC2(C1)[C@H]([C@@H](CO)N2S(C)(=O)=O)c1ccc(cc1)-c1cccc(C)c1","inchi_key":"FPWPEMULKRPRSL-IRLDBZIGSA-N","NameAliasMer":"BRD-K79435297","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79437066","pert_iname":"BRD-K79437066","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CC2CC2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"KQHBUOPQWHUOND-PMAPCBKXSA-N","is_touchstone":0,"pubchem_cid":"54629230","NameAliasMer":"BRD-K79437066","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79437423","pert_iname":"BRD-K79437423","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(c2)-c2ccncc2)O1","inchi_key":"IQZRHVPMCXNVFS-PJCXANEISA-N","NameAliasMer":"BRD-K79437423","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79459005","pert_iname":"BRD-K79459005","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"LCGKYSOTAAWDQI-JIXXDEQJSA-N","is_touchstone":0,"pubchem_cid":"44491473","NameAliasMer":"BRD-K79459005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79460683","pert_iname":"BRD-K79460683","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(CC4CC4)C[C@]33CN(C3)C(=O)c3ccc4OCOc4c3)n(C)c2c1","inchi_key":"LTJLBXWGPUFOHD-QFIPXVFZSA-N","NameAliasMer":"BRD-K79460683","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79481905","pert_iname":"BRD-K79481905","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2F)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"FMAAXSCNYRSPNB-ISJBWFOZSA-N","is_touchstone":0,"pubchem_cid":"54626143","NameAliasMer":"BRD-K79481905","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79489641","pert_iname":"BRD-K79489641","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C1=O","inchi_key":"RTHCXGNRZPZERE-WDCHQWTNSA-N","is_touchstone":0,"pubchem_cid":"54615083","NameAliasMer":"BRD-K79489641","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79490177","pert_iname":"BRD-K79490177","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@@H]12","inchi_key":"IXXIZSABFJAVRH-WYKYZISXSA-N","NameAliasMer":"BRD-K79490177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79491139","pert_iname":"BRD-K79491139","canonical_smiles":"Cc1cccc(CNc2ncnc3ccc(cc23)c4ccc5OCOc5c4)c1","inchi_key":"KUOAPNBMHMTFAQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3234028","chembl_id":"CHEMBL565856","molregno":576968,"PubChem_ID":3234028,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K79491139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79498538","pert_iname":"BRD-K79498538","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)Nc6ccc(cc6)C(F)(F)F)cc45","inchi_key":"HHNPVBFCYHNCMG-UXLOVFDUSA-N","NameAliasMer":"BRD-K79498538","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79500219","pert_iname":"BRD-K79500219","canonical_smiles":"Fc1cccc(c1)S(=O)(=O)N1[C@H]2CNC[C@@H]1[C@@H]2c1ccc(cc1)-c1ccccc1F","inchi_key":"NXJMFQMEORUICT-JKHIJQBDSA-N","NameAliasMer":"BRD-K79500219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79511609","pert_iname":"BRD-K79511609","canonical_smiles":"Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O","inchi_key":"BIXYYZIIJIXVFW-UUOKFMHZSA-N","is_touchstone":0,"pubchem_cid":"8974","chembl_id":"CHEMBL285819","molregno":40636,"PubChem_ID":8974,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K79511609","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79512815","pert_iname":"BRD-K79512815","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(C)C[C@H]1C","inchi_key":"CFNBOAHXJHVCOD-DGGJZMOXSA-N","NameAliasMer":"BRD-K79512815","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K79527000","pert_iname":"BRD-K79527000","canonical_smiles":"CN1[C@H](CO)[C@H]2[C@@H]1CN(C(=O)c1ccc(F)cc1)c1ccccc21","inchi_key":"YJFOHBYNLUUPSE-RCCFBDPRSA-N","NameAliasMer":"BRD-K79527000","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79529972","pert_iname":"BRD-K79529972","canonical_smiles":"C[C@@H]1CCn2cc(COC[C@@H](NC1=O)c1ccccc1)nn2","inchi_key":"OTOSFVLZXKFSNV-IUODEOHRSA-N","NameAliasMer":"BRD-K79529972","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79532217","pert_iname":"BRD-K79532217","canonical_smiles":"CNC[C@H]1Oc2c(NS(=O)(=O)c3ccc(OC)cc3)cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"QOQOLXTVYWSIIG-VWKPWSFCSA-N","is_touchstone":0,"pubchem_cid":"44485612","NameAliasMer":"BRD-K79532217","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79552375","pert_iname":"BRD-K79552375","canonical_smiles":"COc1ccc(NC(=O)N2CCCCN3[C@@H](CO)[C@H]([C@@H]3C2)c2ccc(cc2)-c2ccccc2F)cc1","inchi_key":"RFUZVCVZMIURGH-KCHLEUMXSA-N","NameAliasMer":"BRD-K79552375","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79554012","pert_iname":"BRD-K79554012","canonical_smiles":"CCCCOC(=O)CCN1C(=S)SC(=C/c2ccccc2)C1=O","inchi_key":"XXNRUBCOJRWEOM-OWBHPGMISA-N","is_touchstone":0,"pubchem_cid":"1556232","chembl_id":"CHEMBL1720494","molregno":1101225,"PubChem_ID":1556232,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K79554012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79561347","pert_iname":"BRD-K79561347","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)OCc3cn(CCCC1=O)nn3","inchi_key":"QSHHTQCGWZKCKD-LVCYWYKZSA-N","NameAliasMer":"BRD-K79561347","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79579182","pert_iname":"BRD-K79579182","canonical_smiles":"COc1cccc(CN2C[C@@]3(C2)CN([C@H](CO)c2[nH]c4cc(OC)ccc4c32)C(=O)C2CC2)c1","inchi_key":"QZBQBHRMKOJOLZ-HSZRJFAPSA-N","NameAliasMer":"BRD-K79579182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79596575","pert_iname":"BRD-K79596575","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)CC[C@H]1NC(=O)CCN1CCCCC1","inchi_key":"HBACCIGQRKGJSE-CYXNTTPDSA-N","NameAliasMer":"BRD-K79596575","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79600112","pert_iname":"BRD-K79600112","canonical_smiles":"CCC(=O)N1CC[C@@]2(CC1)CN([C@@H](CO)c1[nH]c3cc(OC)ccc3c21)S(=O)(=O)c1ccccc1","inchi_key":"HARLTPKAQNPILR-QFIPXVFZSA-N","NameAliasMer":"BRD-K79600112","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79609340","pert_iname":"BRD-K79609340","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)c3cccnc3)c3ccccc23)N1Cc1ccc2OCOc2c1","inchi_key":"QWGDRFXXSCWPEX-YZUZCNPQSA-N","NameAliasMer":"BRD-K79609340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79610347","pert_iname":"BRD-K79610347","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)CN1CCOCC1","inchi_key":"MEZRSQVRRGLIAD-ZFGGDYGUSA-N","NameAliasMer":"BRD-K79610347","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79615119","pert_iname":"BRD-K79615119","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc3OCOc3c2)O1","inchi_key":"QICYWJCDSALLPT-VWNVYAMZSA-N","NameAliasMer":"BRD-K79615119","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79619196","pert_iname":"BRD-K79619196","canonical_smiles":"Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(F)ccc2O","inchi_key":"KRHLSIZLOJMUJC-LPYMAVHISA-N","is_touchstone":0,"pubchem_cid":"44507621","NameAliasMer":"BRD-K79619196","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79625260","pert_iname":"BRD-K79625260","canonical_smiles":"CCC(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"HIXZTRBEXPKGLV-QTEQDKRBSA-N","NameAliasMer":"BRD-K79625260","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79651181","pert_iname":"BRD-K79651181","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)N(C)C)cc1","inchi_key":"WPUIFJYVSOAUNQ-YTZAWJCFSA-N","NameAliasMer":"BRD-K79651181","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79652816","pert_iname":"BRD-K79652816","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"RWOMJVAVZPFCIF-IEOSBIPESA-N","NameAliasMer":"BRD-K79652816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79657514","pert_iname":"BRD-K79657514","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1ccc(cc1)C#N)C(=O)NCCN1CCCCC1","inchi_key":"TZEAMANOEIDNTF-IPKWWJLYSA-N","is_touchstone":0,"pubchem_cid":"54649472","chembl_id":"CHEMBL3560429","molregno":1942180,"PubChem_ID":54649472,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K79657514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79664955","pert_iname":"BRD-K79664955","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@H]3[C@H](Oc4ccc(cc34)N(C)C)[C@@H](CO)O2","inchi_key":"YXRWVZTUBKEEPU-NAOSLSSXSA-N","NameAliasMer":"BRD-K79664955","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79676802","pert_iname":"BRD-K79676802","canonical_smiles":"CCOC(=O)N(C)C[C@@H]1OCc2cn(CCCC(=O)N(C[C@@H]1C)[C@@H](C)CO)nn2","inchi_key":"OBJUKURLMFMQOH-ZOBUZTSGSA-N","NameAliasMer":"BRD-K79676802","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79684588","pert_iname":"BRD-K79684588","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1cccc(F)c1","inchi_key":"VMZNVRZPRJWEKA-GIFXNVAJSA-N","NameAliasMer":"BRD-K79684588","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79719155","pert_iname":"BRD-K79719155","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccc(F)cc3)C[C@H](C)[C@H](CN(C)C2=O)OC)c1","inchi_key":"KMKGAVOVEHQLPH-DYLHXGEVSA-N","NameAliasMer":"BRD-K79719155","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79732306","pert_iname":"BRD-K79732306","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"OXLKGXSDHBDOHC-QSGNWFJVSA-N","is_touchstone":0,"pubchem_cid":"44496473","NameAliasMer":"BRD-K79732306","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79746073","pert_iname":"BRD-K79746073","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N([C@H]1CNC(C)=O)C(=O)Cc1cccnc1","inchi_key":"NGLDGHULOYFZMR-BGUXCCRCSA-N","NameAliasMer":"BRD-K79746073","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79748109","pert_iname":"BRD-K79748109","canonical_smiles":"COCC(=O)N1CC[C@H]2[C@@H]1c1cc(ccc1N[C@@H]2CO)-c1cccc(c1)C(=O)N(C)C","inchi_key":"GITVRLFUNGOERH-JMUQELJHSA-N","NameAliasMer":"BRD-K79748109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79750489","pert_iname":"BRD-K79750489","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccccc5)cc34","inchi_key":"VIZOEWJOWGMLTK-JZEPBHRJSA-N","NameAliasMer":"BRD-K79750489","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79758054","pert_iname":"BRD-K79758054","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NS(=O)(=O)C)cc3CC1=O","inchi_key":"VHEBRLFBVVIGEB-KCYKTTMJSA-N","is_touchstone":0,"pubchem_cid":"54613932","NameAliasMer":"BRD-K79758054","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79768170","pert_iname":"BRD-K79768170","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"GPFIDTWNGXWRJK-SEAFADMZSA-N","NameAliasMer":"BRD-K79768170","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79779816","pert_iname":"BRD-K79779816","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4ccc(NC(=O)Nc5c(C)noc5C)cc4C1=O","inchi_key":"XSTATDAYTJGYSZ-ULIDOWHDSA-N","is_touchstone":0,"pubchem_cid":"44493356","NameAliasMer":"BRD-K79779816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79780092","pert_iname":"BRD-K79780092","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c4c(C(=O)N(C[C@H]2C)[C@@H](C)CO)n(C)c5ccccc45","inchi_key":"ZFRPCBGONKGXGW-HFZPWKHCSA-N","NameAliasMer":"BRD-K79780092","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79781870","pert_iname":"BRD-K79781870","canonical_smiles":"CN1CCN(CC1)C(=O)c1cc2CN([C@H](CCO)c2c(n1)-c1cccc(c1)C1=CCCC1)[S@](=O)C(C)(C)C","inchi_key":"VSPYGNDYHLSTDT-UOBPVEMNSA-N","NameAliasMer":"BRD-K79781870","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79788021","pert_iname":"BRD-K79788021","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)C(=O)CCC(F)(F)F)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"NPRRWKGRZALGNG-BILGYAHESA-N","NameAliasMer":"BRD-K79788021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79793338","pert_iname":"BRD-K79793338","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)CC","inchi_key":"ILJGMXMVVDGLNM-RZQQEMMASA-N","is_touchstone":0,"pubchem_cid":"54631502","NameAliasMer":"BRD-K79793338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79793579","pert_iname":"BRD-K79793579","canonical_smiles":"CN1CCCCN2[C@@H](CO)[C@@H]([C@@H]2C1)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"DFXXWLCMZUFDSQ-FDFHNCONSA-N","is_touchstone":0,"pubchem_cid":"54666667","NameAliasMer":"BRD-K79793579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79797318","pert_iname":"BRD-K79797318","canonical_smiles":"COc1ccc(NC(=O)N2CCCCN3[C@@H](CO)[C@@H]([C@@H]3C2)c2ccc(cc2)C#CCC(C)C)cc1","inchi_key":"KWABQMVVYZLQHG-HZFUHODCSA-N","is_touchstone":0,"pubchem_cid":"54667061","chembl_id":"CHEMBL2140610","molregno":1412561,"PubChem_ID":54667061,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K79797318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79797751","pert_iname":"BRD-K79797751","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"PRNQDRDIWPOXBY-XJVVAVADSA-N","is_touchstone":0,"pubchem_cid":"44620081","NameAliasMer":"BRD-K79797751","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79826210","pert_iname":"BRD-K79826210","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C#N)cc2)Oc3ncc(C#Cc4ccc(cc4)C(F)(F)F)cc3C1=O","inchi_key":"GZRZRSMRWITTTG-GTNJKRJXSA-N","is_touchstone":0,"pubchem_cid":"44496852","NameAliasMer":"BRD-K79826210","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79828436","pert_iname":"BRD-K79828436","canonical_smiles":"CO[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"IUSZJOKEOVUDOA-HMFYCAOWSA-N","NameAliasMer":"BRD-K79828436","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79838525","pert_iname":"BRD-K79838525","canonical_smiles":"CCS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2C(=O)c1ccccc1)c1ccccc1","inchi_key":"XQRCZCXNJSPEHI-RTBURBONSA-N","NameAliasMer":"BRD-K79838525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79841204","pert_iname":"BRD-K79841204","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)CC3(CCCCC3)CC(=O)N(C)C[C@H]1O2)C#N","inchi_key":"NNLRSZHLKPFWRY-QPTUXGOLSA-N","NameAliasMer":"BRD-K79841204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79854633","pert_iname":"BRD-K79854633","canonical_smiles":"COc1ccccc1CN1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1ccncc1","inchi_key":"NPSYZFOGEPYHIL-ACHVPNTGSA-N","is_touchstone":0,"pubchem_cid":"60184964","NameAliasMer":"BRD-K79854633","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79857601","pert_iname":"BRD-K79857601","canonical_smiles":"COc1cc(N=c2ssnc2Cl)c(OC)cc1Cl","inchi_key":"VOQMETKMNGYFQC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"602897","chembl_id":"CHEMBL1318817","molregno":742701,"PubChem_ID":602897,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K79857601","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79861274","pert_iname":"BRD-K79861274","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)Oc3cc(C#CCC4CCCC4)ccc3S1(=O)=O","inchi_key":"DYHTZISNAWRTSH-DYLHXGEVSA-N","NameAliasMer":"BRD-K79861274","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79873567","pert_iname":"BRD-K79873567","canonical_smiles":"CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)CCCC#C","inchi_key":"OABOGSNSFFILOA-ACHIHNKUSA-N","is_touchstone":0,"pubchem_cid":"73707444","NameAliasMer":"BRD-K79873567","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79876173","pert_iname":"BRD-K79876173","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCc3cn(CCCC1=O)nn3","inchi_key":"ATJIIPBEGAKQFE-PNLZDCPESA-N","NameAliasMer":"BRD-K79876173","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79881395","pert_iname":"BRD-K79881395","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(C[C@H]1C)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"IYBICYHBWQURDQ-SEXOINJZSA-N","NameAliasMer":"BRD-K79881395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79900369","pert_iname":"BRD-K79900369","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]([C@@H]1C(=O)NCCc1ccncc1)N2CC1CC1","inchi_key":"FIQPJBHILIXVDO-ALLMYJPZSA-N","NameAliasMer":"BRD-K79900369","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79906422","pert_iname":"BRD-K79906422","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2C(=O)c1ccc(F)cc1)C#Cc1ccccc1F","inchi_key":"UGTAUZFIGPKEPI-BYXVTNLJSA-N","NameAliasMer":"BRD-K79906422","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79917113","pert_iname":"BRD-K79917113","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCc3ccc(cc3)-c3ccccc3)O[C@@H]2COc2ccc(NS(C)(=O)=O)cc2C1=O","inchi_key":"IPBHQWGLWRAHKP-DKRHUIDYSA-N","NameAliasMer":"BRD-K79917113","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79927100","pert_iname":"BRD-K79927100","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)NC4CCCCC4)cc23)[C@@H](CO)O1)c5ccccc5","inchi_key":"CGDALBMFLMENHX-WIAMOBPISA-N","NameAliasMer":"BRD-K79927100","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79929772","pert_iname":"BRD-K79929772","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCc3ccc(cc3)-c3ccccc3)O[C@H]2COc2ccc(NS(C)(=O)=O)cc2C1=O","inchi_key":"IPBHQWGLWRAHKP-YIOBJHAYSA-N","NameAliasMer":"BRD-K79929772","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K79937035","pert_iname":"BRD-K79937035","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](OC)[C@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"KBGVHZBKJITMSF-UOXSANAJSA-N","NameAliasMer":"BRD-K79937035","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K79947405","pert_iname":"BRD-K79947405","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C1=O","inchi_key":"CBAAPWVHONFTKW-JTBGFZTISA-N","is_touchstone":0,"pubchem_cid":"44619125","chembl_id":"CHEMBL2355362","molregno":1532551,"PubChem_ID":44619125,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K79947405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79947616","pert_iname":"BRD-K79947616","canonical_smiles":"CCc1cnc(s1)N1[C@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)C#CC(C)C","inchi_key":"DBBLKINRPPNEJI-VAMGGRTRSA-N","NameAliasMer":"BRD-K79947616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79962460","pert_iname":"BRD-K79962460","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(Cc4ccccc4F)C[C@]33CCN(CC3)C(=O)C3CCOCC3)n(C)c2c1","inchi_key":"GGVQAARRTIEONC-HHHXNRCGSA-N","NameAliasMer":"BRD-K79962460","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79967274","pert_iname":"BRD-K79967274","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"FOMDXHZXOKRLRD-RXYILKCJSA-N","NameAliasMer":"BRD-K79967274","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79968414","pert_iname":"BRD-K79968414","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc2[C@H]3N[C@@H](Cn2c1=O)[C@H](CO)[C@H]3C(=O)NC1CCC1","inchi_key":"NFKFSUDWHJDXEV-SEIRJHJZSA-N","NameAliasMer":"BRD-K79968414","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79982586","pert_iname":"BRD-K79982586","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc3ncc(C#CCN(C)C)cc3C1=O","inchi_key":"NXNNTLLENCNWNJ-RHGYRFJNSA-N","is_touchstone":0,"pubchem_cid":"54626526","NameAliasMer":"BRD-K79982586","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79983157","pert_iname":"BRD-K79983157","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]([C@@H]1C(=O)NCC1CC1)N2CCC(F)(F)F","inchi_key":"AMCQVYASXAVENJ-MJUUVYJYSA-N","NameAliasMer":"BRD-K79983157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79986209","pert_iname":"BRD-K79986209","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"RCQCJVVJEHACDL-AWVRMFGXSA-N","NameAliasMer":"BRD-K79986209","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79992300","pert_iname":"BRD-K79992300","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C","inchi_key":"RHXUULWZVSTJED-MPCDZSKCSA-N","NameAliasMer":"BRD-K79992300","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79997126","pert_iname":"BRD-K79997126","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)NCCc2ccncc2)O[C@@H]1CO","inchi_key":"SKMIIEGWSYGYOW-HLAWJBBLSA-N","NameAliasMer":"BRD-K79997126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79998087","pert_iname":"BRD-K79998087","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc2N[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)c1cccc(F)c1","inchi_key":"GERSETOIRBFUAZ-RNJDCESWSA-N","NameAliasMer":"BRD-K79998087","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79998171","pert_iname":"BRD-K79998171","canonical_smiles":"COc1cccc(c1)-c1ccc2N(C)[C@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)c1ccc2OCOc2c1","inchi_key":"ZSJKMADIWCANIW-GNMGOMLTSA-N","NameAliasMer":"BRD-K79998171","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80000073","pert_iname":"BRD-K80000073","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3cc(ccc3S1(=O)=O)c4ccccc4C","inchi_key":"VHCZRFPKNWPULV-PFPZSTESSA-N","NameAliasMer":"BRD-K80000073","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80003719","pert_iname":"BRD-K80003719","canonical_smiles":"CC(C)C#Cc1cnc2O[C@H](CN(C)Cc3cncnc3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"KVTAKNNJYPDOHV-SFYKDHMMSA-N","NameAliasMer":"BRD-K80003719","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80012633","pert_iname":"BRD-K80012633","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(cc2)C(F)(F)F)O1)c1ccccc1","inchi_key":"JNSFRWOELQVFNZ-BQJLFWIDSA-N","is_touchstone":0,"pubchem_cid":"54658324","NameAliasMer":"BRD-K80012633","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80019738","pert_iname":"BRD-K80019738","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)CC[C@H]1NC(=O)Nc1cccc(F)c1","inchi_key":"FXPAFMKRDBMTQM-MISYRCLQSA-N","NameAliasMer":"BRD-K80019738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80021597","pert_iname":"BRD-K80021597","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)CN1CCOCC1","inchi_key":"YMUGLUKGBHIOOW-YXFZHOHLSA-N","NameAliasMer":"BRD-K80021597","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80033497","pert_iname":"BRD-K80033497","canonical_smiles":"Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(ccc1N[C@H]2CO)C#Cc1ccccc1","inchi_key":"KDGAGFWVUZIURT-LNBJVWSJSA-N","NameAliasMer":"BRD-K80033497","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80044001","pert_iname":"BRD-K80044001","canonical_smiles":"OC[C@H]1N[C@@H](C#N)[C@@H]1c1ccc(cc1)-c1cccc(F)c1","inchi_key":"WYIJFLWERXFFKQ-BBWFWOEESA-N","NameAliasMer":"BRD-K80044001","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80045183","pert_iname":"BRD-K80045183","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]2COc2ccc(NC(=O)c3cccc(F)c3)cc2C1=O","inchi_key":"BSKZHQCAOYVBFU-RMDSEJHCSA-N","is_touchstone":0,"pubchem_cid":"54654296","chembl_id":"CHEMBL2359019","molregno":1536208,"PubChem_ID":54654296,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K80045183","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80058142","pert_iname":"BRD-K80058142","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)C(=O)Nc3cccc4ccccc34)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"KYHZFTDIMWCHFE-YHGPEZAFSA-N","NameAliasMer":"BRD-K80058142","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80058284","pert_iname":"BRD-K80058284","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H](C)CCCCO[C@H](CN(C)CC4CC4)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","inchi_key":"NRXGVPPIKRTMIX-JUVNKOCGSA-N","is_touchstone":0,"pubchem_cid":"54615078","NameAliasMer":"BRD-K80058284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80059205","pert_iname":"BRD-K80059205","canonical_smiles":"CN(C)c1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCC4CC4)O[C@@H]3CO)c2c1","inchi_key":"JLJMCVQNTFDIRA-ODZKNYGOSA-N","NameAliasMer":"BRD-K80059205","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80059960","pert_iname":"BRD-K80059960","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccn3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"NFKQXDUJHPCZLU-XLNZFTOWSA-N","NameAliasMer":"BRD-K80059960","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80062189","pert_iname":"BRD-K80062189","canonical_smiles":"COc1ccc2N(CCCN(C)C)c3cc(Cl)ccc3Sc2c1","inchi_key":"CHMLDEAVRCQBPF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"21115409","NameAliasMer":"BRD-K80062189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80065513","pert_iname":"BRD-K80065513","canonical_smiles":"COc1ccccc1NC(=O)N1[C@H](CO)[C@H]([C@@H]1C#N)c1ccccc1","inchi_key":"MOIIHOSYSQGYMW-JZXOWHBKSA-N","NameAliasMer":"BRD-K80065513","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80070306","pert_iname":"BRD-K80070306","canonical_smiles":"CCn1cnc2c(Nc3cccc(Cl)c3)nc(C#N)nc12","inchi_key":"RYGLALTWQJAUSB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44143090","chembl_id":"CHEMBL577121","molregno":577383,"PubChem_ID":44143090,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K80070306","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80076202","pert_iname":"BRD-K80076202","canonical_smiles":"CN(C)CC(=O)NC[C@@H]1[C@H]([C@H](CO)N1C(C)=O)c1ccc(cc1)C1=CCCCC1","inchi_key":"NKQAAYWFAXXNHR-FUPPJEDESA-N","NameAliasMer":"BRD-K80076202","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80092909","pert_iname":"BRD-K80092909","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"INBITKGVNBCCNN-HSFWNXDSSA-N","NameAliasMer":"BRD-K80092909","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80094052","pert_iname":"BRD-K80094052","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"YEGLVGBFCXLPBD-DFIYOIEZSA-N","NameAliasMer":"BRD-K80094052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80094086","pert_iname":"BRD-K80094086","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4c(NC(=O)Nc5ccccc5)cccc4C1=O","inchi_key":"XHCFGJIATIGRMD-PHLCOOFXSA-N","is_touchstone":0,"pubchem_cid":"44507145","chembl_id":"CHEMBL2139291","molregno":1411242,"PubChem_ID":44507145,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K80094086","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80101280","pert_iname":"BRD-K80101280","canonical_smiles":"OC[C@@H]1O[C@H](CC(O)=O)C=C[C@@H]1NC(=O)c1ccccc1F","inchi_key":"QPJNNDOFKLWHFX-XDTLVQLUSA-N","NameAliasMer":"BRD-K80101280","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80104673","pert_iname":"BRD-K80104673","canonical_smiles":"COc1cccc(NC(=O)N2C[C@H]3[C@H]([C@@H](CO)N3C(=O)C2)c2ccc(cc2)C#CCC2CCCC2)c1","inchi_key":"GTCWMVFGOIOCEG-ZRRKCSAHSA-N","NameAliasMer":"BRD-K80104673","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80108679","pert_iname":"BRD-K80108679","canonical_smiles":"CCC(=O)N1CC2(C1)[C@@H]([C@H](CO)N2S(C)(=O)=O)c1ccc(cc1)C=CC","inchi_key":"XJAHBTLOJHBYDS-VFQYTZJCSA-N","NameAliasMer":"BRD-K80108679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80110842","pert_iname":"BRD-K80110842","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)Nc3cccc(F)c3)c3ccccc23)N1C(=O)Cc1ccccn1","inchi_key":"PJKYSCCIDOXZLC-WMTXJRDZSA-N","NameAliasMer":"BRD-K80110842","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80112796","pert_iname":"BRD-K80112796","canonical_smiles":"COc1ccccc1NC(=O)N(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@H](C)CO)nn3","inchi_key":"ZODITPIVHHGZAH-NJNPRVFISA-N","NameAliasMer":"BRD-K80112796","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80126354","pert_iname":"BRD-K80126354","canonical_smiles":"C(Nc1ncnc2ccc(cc12)c3cccnc3)c4ccc5OCOc5c4","inchi_key":"GKAKYTNTGYXYLB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142061","chembl_id":"CHEMBL1372954","molregno":796838,"PubChem_ID":44142061,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K80126354","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80128321","pert_iname":"BRD-K80128321","canonical_smiles":"Fc1ccc(NC(=O)N2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(C=Cc3ccccc3)cc2)cc1","inchi_key":"NDHGURROAMTUNH-FGAGNQIYSA-N","NameAliasMer":"BRD-K80128321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80138901","pert_iname":"BRD-K80138901","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@@H](C)CCCCO[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c3c2","inchi_key":"IVNRRFOIDKKMKL-KOBSQPAKSA-N","is_touchstone":0,"pubchem_cid":"54615002","NameAliasMer":"BRD-K80138901","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80150641","pert_iname":"BRD-K80150641","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@H]1[C@H]2CN(Cc3ccc4OCOc4c3)C[C@@H]1N2","inchi_key":"LAGLNKQLGINVOX-QXSURTEESA-N","NameAliasMer":"BRD-K80150641","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80169513","pert_iname":"BRD-K80169513","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)CC[C@@H]12","inchi_key":"LOPBZILAZMWERO-MFACLRLHSA-N","is_touchstone":0,"pubchem_cid":"54657746","NameAliasMer":"BRD-K80169513","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80171496","pert_iname":"BRD-K80171496","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)C=C[C@H]1NC(=O)c1cnccn1","inchi_key":"USGDOGGJJOICMT-XJUOHMSHSA-N","is_touchstone":0,"pubchem_cid":"54638453","NameAliasMer":"BRD-K80171496","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80174954","pert_iname":"BRD-K80174954","canonical_smiles":"CO[C@@H](C(=O)N(C)C[C@@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@H]1C)[C@H](C)CO)c4ccccc4","inchi_key":"DVGPQCDULGSEFB-ZDEDIGJLSA-N","NameAliasMer":"BRD-K80174954","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80185984","pert_iname":"BRD-K80185984","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc4cnnn4CCCC1=O","inchi_key":"GHLJLHKVBJDFKH-TYBLODHISA-N","NameAliasMer":"BRD-K80185984","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80193146","pert_iname":"BRD-K80193146","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(O)=O)O[C@@H]2COc2ccc(NC(=O)c3cccc(c3)C(F)(F)F)cc2C1=O","inchi_key":"MPULVBUDJGIXBK-XKGZKEIXSA-N","NameAliasMer":"BRD-K80193146","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80195617","pert_iname":"BRD-K80195617","canonical_smiles":"COc1ccccc1NC(=O)N(C)C[C@@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@H]2C)[C@@H](C)CO","inchi_key":"ONXKQUJAHGZTDG-BXOOBUKZSA-N","NameAliasMer":"BRD-K80195617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80197532","pert_iname":"BRD-K80197532","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc4c(NC(=O)Nc5cccc6ccccc56)cccc4C1=O","inchi_key":"LDFNDVLWJVMLLU-HYUGZUBYSA-N","NameAliasMer":"BRD-K80197532","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80201761","pert_iname":"BRD-K80201761","canonical_smiles":"CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1C(=O)C1CC1","inchi_key":"NWUADCREYHZISA-XEYPJELSSA-N","NameAliasMer":"BRD-K80201761","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80204570","pert_iname":"BRD-K80204570","canonical_smiles":"CCC(=O)N1[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)NC1Cc2ccccc2C1","inchi_key":"SUYOEXJQLWDMBI-CIOIWQPASA-N","NameAliasMer":"BRD-K80204570","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80204885","pert_iname":"BRD-K80204885","canonical_smiles":"COCC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)c2ccccc2F)c2ccccc12","inchi_key":"FNVQGPHQAOFVNP-NLWGTHIKSA-N","NameAliasMer":"BRD-K80204885","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80211979","pert_iname":"BRD-K80211979","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccnc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"RPGWXCDGQSLPTH-BOSRLCDASA-N","NameAliasMer":"BRD-K80211979","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80212510","pert_iname":"BRD-K80212510","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2F)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"PXFBSPNBWQCPHK-NOMHHCBYSA-N","is_touchstone":0,"pubchem_cid":"54620218","NameAliasMer":"BRD-K80212510","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80213755","pert_iname":"BRD-K80213755","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)-c2ccccc2F)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","inchi_key":"RQZDEGSLOUOYBH-NVVBAYIOSA-N","NameAliasMer":"BRD-K80213755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80223377","pert_iname":"BRD-K80223377","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)N3CCN(CC3)c3ccccc3)CC[C@H]2N(C1)C(=O)c1cnccn1","inchi_key":"LCHNJAZNAXXEPD-ZQRMPTRQSA-N","NameAliasMer":"BRD-K80223377","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80226949","pert_iname":"BRD-K80226949","canonical_smiles":"CN(C)c1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4ccc5OCOc5c4)O[C@H]3CO)c2c1","inchi_key":"XORJDKZTELKQNH-YDGOEMPPSA-N","NameAliasMer":"BRD-K80226949","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80230516","pert_iname":"BRD-K80230516","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3c(NC(=O)c4nc5ccccc5s4)cccc3C1=O","inchi_key":"HIQVTQYFSNAZIX-DGUDUIIESA-N","is_touchstone":0,"pubchem_cid":"44494822","NameAliasMer":"BRD-K80230516","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80232076","pert_iname":"BRD-K80232076","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cc(F)cc(F)c2)C=C[C@H]1NC(=O)c1ccccn1","inchi_key":"UVJMALWFIRFJAR-YQVWRLOYSA-N","NameAliasMer":"BRD-K80232076","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80236176","pert_iname":"BRD-K80236176","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)c1cccnc1","inchi_key":"KAWIPUFCWVTOPB-OHSXHVKISA-N","NameAliasMer":"BRD-K80236176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80247389","pert_iname":"BRD-K80247389","canonical_smiles":"COc1cccc(c1)-c1ccc2N[C@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)Cc1ccccc1","inchi_key":"RDRBRKCLJGPFFZ-AVPJRLCVSA-N","NameAliasMer":"BRD-K80247389","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80253007","pert_iname":"BRD-K80253007","canonical_smiles":"CO[C@H](CN(C)C(=O)c1ccc2OCOc2c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"ADONDIFMYIEKMI-IEGUWTFLSA-N","NameAliasMer":"BRD-K80253007","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80278608","pert_iname":"BRD-K80278608","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@H](CC(=O)Nc3nccs3)CC[C@@H]2N(Cc2cc(F)cc(F)c2)C1","inchi_key":"HLMLEGKKEQKEEG-CADBVGFASA-N","NameAliasMer":"BRD-K80278608","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80281472","pert_iname":"BRD-K80281472","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCc3cnnn3CCCC1=O","inchi_key":"NJZPXWDDBMYIMJ-LVCYWYKZSA-N","NameAliasMer":"BRD-K80281472","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80284099","pert_iname":"BRD-K80284099","canonical_smiles":"CCN(C[C@@H]1[C@@H]([C@H](CO)N1C(=O)COC)c1ccccc1)S(C)(=O)=O","inchi_key":"JMXAVHBHXJKRLD-VYDXJSESSA-N","NameAliasMer":"BRD-K80284099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80301668","pert_iname":"BRD-K80301668","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc3OCOc3c2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)C6CCOCC6)cc45","inchi_key":"MOISLORHFJLABX-HXMVMFLPSA-N","NameAliasMer":"BRD-K80301668","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80313395","pert_iname":"BRD-K80313395","canonical_smiles":"CCN1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)NCCCN1CCOCC1","inchi_key":"VXNMHMGWLBIVRP-VGCGRUFVSA-N","NameAliasMer":"BRD-K80313395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80324403","pert_iname":"BRD-K80324403","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@H](CC(=O)N(C)C)O[C@@H]4CO)c3c2","inchi_key":"GJVLYDQXVFQAHZ-LQOJQYNMSA-N","NameAliasMer":"BRD-K80324403","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80342168","pert_iname":"BRD-K80342168","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc3OCCCOc23)OCc4ccccc4-c5ccccc5C1=O","inchi_key":"MEBNTFIGGVDNJI-ULPIOCOXSA-N","NameAliasMer":"BRD-K80342168","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80346834","pert_iname":"BRD-K80346834","canonical_smiles":"Cc1ccc2nc([nH]c2c1)/C(=C/c3ccc(o3)[N+](=O)[O-])/C#N","inchi_key":"KYFKUQZHXQMABC-JXMROGBWSA-N","is_touchstone":0,"pubchem_cid":"5938151","chembl_id":"CHEMBL1553474","molregno":977358,"PubChem_ID":5938151,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K80346834","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80362711","pert_iname":"BRD-K80362711","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@H](CC(=O)NCCc5ccccc5)O[C@H]4CO)c3c2","inchi_key":"AJAMEWYBAUQISK-CMRYXKCBSA-N","NameAliasMer":"BRD-K80362711","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80368509","pert_iname":"BRD-K80368509","canonical_smiles":"COc1ccccc1NC(=O)c2cccc(c2)S(=O)(=O)N3CCN(CC3)c4ccccc4","inchi_key":"GISDZZJFBVBFBH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"16330153","chembl_id":"CHEMBL1707317","molregno":1088048,"PubChem_ID":16330153,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K80368509","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80391949","pert_iname":"BRD-K80391949","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"RWOMJVAVZPFCIF-IHMCZWCLSA-N","NameAliasMer":"BRD-K80391949","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80394569","pert_iname":"BRD-K80394569","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO","inchi_key":"JYNGQINEBKOLSY-PMAPCBKXSA-N","NameAliasMer":"BRD-K80394569","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80398603","pert_iname":"BRD-K80398603","canonical_smiles":"COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1","inchi_key":"GXFSXISHSMAVNQ-HCXYKTFWSA-N","NameAliasMer":"BRD-K80398603","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80400482","pert_iname":"BRD-K80400482","canonical_smiles":"CCCNC(=O)N1[C@@H](CO)[C@@H]([C@@H]1C#N)c1ccc(cc1)C1=CCCCC1","inchi_key":"BSUDBHASFVKNIG-SLFFLAALSA-N","is_touchstone":0,"pubchem_cid":"54650187","NameAliasMer":"BRD-K80400482","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80408402","pert_iname":"BRD-K80408402","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCOCC2)CC[C@H]1NC(=O)c1ccccn1","inchi_key":"QWCXAENNPFGWBU-SQWLQELKSA-N","NameAliasMer":"BRD-K80408402","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80408519","pert_iname":"BRD-K80408519","canonical_smiles":"Cc1noc(C)c1NC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]12","inchi_key":"XOXZVIQHUYDNGA-XLAORIBOSA-N","NameAliasMer":"BRD-K80408519","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80410762","pert_iname":"BRD-K80410762","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"QWRJLEHIBFFHOL-LGVUCKNBSA-N","NameAliasMer":"BRD-K80410762","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80412673","pert_iname":"BRD-K80412673","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4OCOc4c3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C","inchi_key":"KBKSWHGSXCIXAL-RWYJCYHVSA-N","NameAliasMer":"BRD-K80412673","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80427968","pert_iname":"BRD-K80427968","canonical_smiles":"C[C@H](O)C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@@H]12)C(=O)c1ccc2OCOc2c1","inchi_key":"UELXIDKHDZHDNE-NVHPMKDHSA-N","NameAliasMer":"BRD-K80427968","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80439608","pert_iname":"BRD-K80439608","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"UCKSTMSAUWGXTL-MQBJWECPSA-N","is_touchstone":0,"pubchem_cid":"44502213","NameAliasMer":"BRD-K80439608","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80442083","pert_iname":"BRD-K80442083","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc3ncc(C#CC4CCCCC4)cc3C1=O","inchi_key":"FWJMPRMSYCMNDB-IZVMNLJQSA-N","NameAliasMer":"BRD-K80442083","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80457386","pert_iname":"BRD-K80457386","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCCCC2)C=C[C@@H]1NS(=O)(=O)c1ccc(F)cc1","inchi_key":"VZTWMEPVNSFWIB-NZSAHSFTSA-N","NameAliasMer":"BRD-K80457386","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80472040","pert_iname":"BRD-K80472040","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C)C[C@@H]12","inchi_key":"WJPROCFBRYRJTF-ISJGIBHGSA-N","NameAliasMer":"BRD-K80472040","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80472474","pert_iname":"BRD-K80472474","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(CC2CCOCC2)C[C@@H]1C","inchi_key":"PDYFFKDIVHOONQ-YHGPEZAFSA-N","NameAliasMer":"BRD-K80472474","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80494270","pert_iname":"BRD-K80494270","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc2N(C)[C@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)C1CCC1","inchi_key":"UVWXPOHQQITWBC-NQHRYMMQSA-N","NameAliasMer":"BRD-K80494270","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80496944","pert_iname":"BRD-K80496944","canonical_smiles":"O[C@H]1CN[C@@H]2CC[C@@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)O[C@H]2COC1","inchi_key":"UTTUQCGEIXLGEI-KJJMTIBFSA-N","NameAliasMer":"BRD-K80496944","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80503839","pert_iname":"BRD-K80503839","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H]1C)OC","inchi_key":"LWIIWTGMFNHRDM-HMFYCAOWSA-N","NameAliasMer":"BRD-K80503839","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80514140","pert_iname":"BRD-K80514140","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(Cc3ccccc3)nn2)CC[C@H]1NS(=O)(=O)c1ccccc1F","inchi_key":"INJNPRWYOQJIJD-FCEUIQTBSA-N","NameAliasMer":"BRD-K80514140","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80531070","pert_iname":"BRD-K80531070","canonical_smiles":"COc1ccccc1c2ccc3c(O[C@@H](CN(C)S(=O)(=O)c4ccc(F)cc4)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c2","inchi_key":"NAXOUWLFRBOFLI-OSOCVKALSA-N","NameAliasMer":"BRD-K80531070","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80550858","pert_iname":"BRD-K80550858","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]1C)OC","inchi_key":"ZGJMWZDWXNCIBA-IXFSTUDKSA-N","NameAliasMer":"BRD-K80550858","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80553643","pert_iname":"BRD-K80553643","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"WCMOVSVGEGOMDB-BTKWVRSESA-N","is_touchstone":0,"pubchem_cid":"44490909","NameAliasMer":"BRD-K80553643","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80559952","pert_iname":"BRD-K80559952","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]12","inchi_key":"YKBSBMDVZJDWJN-ZBJYJBBSSA-N","NameAliasMer":"BRD-K80559952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80563095","pert_iname":"BRD-K80563095","canonical_smiles":"CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1","inchi_key":"WVVDCAKHEAPTNY-LESCRADOSA-N","NameAliasMer":"BRD-K80563095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80564983","pert_iname":"BRD-K80564983","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)OCc3cn(CCCC1=O)nn3","inchi_key":"NHKODMKPZBXGEI-FUHIMQAGSA-N","NameAliasMer":"BRD-K80564983","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80568112","pert_iname":"BRD-K80568112","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"QSJJIXXWPSYZRO-YHEJVBIMSA-N","NameAliasMer":"BRD-K80568112","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80574047","pert_iname":"BRD-K80574047","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc3ccc(NC(=O)CCCN(C)C)cc3C1=O","inchi_key":"HVZAAXCGJPPTNA-SWYRRKHMSA-N","NameAliasMer":"BRD-K80574047","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80576525","pert_iname":"BRD-K80576525","canonical_smiles":"COC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccccc4)cc23)[C@H](CO)O1","inchi_key":"BVQWYDMOVFWUGX-ZWVMGRIOSA-N","NameAliasMer":"BRD-K80576525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80579043","pert_iname":"BRD-K80579043","canonical_smiles":"COCC(=O)N1C[C@]2(CCN(CC2)C(=O)c2ccccn2)c2c([C@@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"OWXHTGNPONOMFJ-QFIPXVFZSA-N","NameAliasMer":"BRD-K80579043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80579245","pert_iname":"BRD-K80579245","canonical_smiles":"CCN(C[C@H]1[C@@H]([C@@H](CO)N1C(C)=O)c1ccc(cc1)-c1cccnc1)C(C)=O","inchi_key":"AHPRIPWQPCWYIR-BDTNDASRSA-N","is_touchstone":0,"pubchem_cid":"54651247","NameAliasMer":"BRD-K80579245","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80597067","pert_iname":"BRD-K80597067","canonical_smiles":"CN1C[C@H]2[C@H]([C@H](CO)N2S(=O)(=O)c2ccccc2)c2ccccc12","inchi_key":"MGMULPPYCMIXAA-OKZBNKHCSA-N","NameAliasMer":"BRD-K80597067","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80598371","pert_iname":"BRD-K80598371","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C1=O","inchi_key":"KYEITDZJNROELE-CDLOMYRSSA-N","is_touchstone":0,"pubchem_cid":"54615984","NameAliasMer":"BRD-K80598371","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80602561","pert_iname":"BRD-K80602561","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)Oc3c(NC(=O)c4nc5ccccc5s4)cccc3C1=O","inchi_key":"BISFDMSYVJMUON-SEPYTNNBSA-N","is_touchstone":0,"pubchem_cid":"44483807","NameAliasMer":"BRD-K80602561","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80603893","pert_iname":"BRD-K80603893","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(CC2CCCCC2)C[C@H]1C","inchi_key":"DDFXZAACYDZOLE-YDIMBITNSA-N","NameAliasMer":"BRD-K80603893","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80621614","pert_iname":"BRD-K80621614","canonical_smiles":"CN(C)c1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4cc(F)ccc4F)O[C@@H]3CO)c2c1","inchi_key":"PXUWSZVSXCWDJI-JOXJFCDYSA-N","NameAliasMer":"BRD-K80621614","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80622828","pert_iname":"BRD-K80622828","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"OANCONKVZGQSHB-JIXXDEQJSA-N","NameAliasMer":"BRD-K80622828","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80630466","pert_iname":"BRD-K80630466","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H]1C)OC","inchi_key":"HTKHLCDDEOIAQO-MPCDZSKCSA-N","NameAliasMer":"BRD-K80630466","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80648041","pert_iname":"BRD-K80648041","canonical_smiles":"OC[C@H]1N[C@H](C#N)[C@@H]1c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"BQRBXGWYUGGWQF-QRVBRYPASA-N","NameAliasMer":"BRD-K80648041","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80649837","pert_iname":"BRD-K80649837","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(F)cc2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"KAJKYFHMOFZFFV-RRQZXNHTSA-N","NameAliasMer":"BRD-K80649837","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80666761","pert_iname":"BRD-K80666761","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@H]([C@@H]1C(=O)NCCN1CCCC1)N2C(=O)c1ccccc1","inchi_key":"PKPWMBUSHHCIMQ-NEKRIBJYSA-N","is_touchstone":0,"pubchem_cid":"54660826","NameAliasMer":"BRD-K80666761","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80674743","pert_iname":"BRD-K80674743","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@H]2CN(C[C@@H]1N2)C(=O)Cc1ccncc1","inchi_key":"UMSXZDJSAVZTBK-YXFZHOHLSA-N","NameAliasMer":"BRD-K80674743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80676896","pert_iname":"BRD-K80676896","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(CC3)C(=O)C3CCCC3)S(C)(=O)=O)n(C)c2c1","inchi_key":"UBJYUKMAXHHYHD-NRFANRHFSA-N","NameAliasMer":"BRD-K80676896","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80686274","pert_iname":"BRD-K80686274","canonical_smiles":"O[C@H]1CN[C@H]2CC[C@@H](CC(=O)NCc3ccc4OCOc4c3)O[C@@H]2COC1","inchi_key":"YFRMSEXFMHDWES-YRBFXIGRSA-N","NameAliasMer":"BRD-K80686274","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80686631","pert_iname":"BRD-K80686631","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)C5CCOCC5)cc34)[C@H](CO)O2","inchi_key":"FSAONXZLMNAVLZ-YSDDDFLKSA-N","NameAliasMer":"BRD-K80686631","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80694691","pert_iname":"BRD-K80694691","canonical_smiles":"CCCN(C)C[C@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)c3ccccc3","inchi_key":"SVKJOHOIDWZOJW-JBYIUTFZSA-N","NameAliasMer":"BRD-K80694691","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80711156","pert_iname":"BRD-K80711156","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@H](C)CO)nn3)c1","inchi_key":"YYALKDZNPSDWDC-NJNPRVFISA-N","NameAliasMer":"BRD-K80711156","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80718156","pert_iname":"BRD-K80718156","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"NWAOHTRJRZZISF-PHAQOQMTSA-N","is_touchstone":0,"pubchem_cid":"44483963","NameAliasMer":"BRD-K80718156","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80723382","pert_iname":"BRD-K80723382","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)CC[C@@H]1NC(=O)Nc1ccc2OCOc2c1","inchi_key":"WGFFUWNETOGMCB-LVCYWYKZSA-N","NameAliasMer":"BRD-K80723382","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80723690","pert_iname":"BRD-K80723690","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](CN(C)Cc4ccc5OCOc5c4)[C@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","inchi_key":"NGRSXEMLDRQNMH-URCPOSBSSA-N","NameAliasMer":"BRD-K80723690","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80724940","pert_iname":"BRD-K80724940","canonical_smiles":"OC[C@H]1N[C@H](CNC(=O)c2ccccc2F)[C@H]1c1ccccc1","inchi_key":"QSYXNOBPTNDWJS-BRWVUGGUSA-N","NameAliasMer":"BRD-K80724940","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80726792","pert_iname":"BRD-K80726792","canonical_smiles":"NCC[C@@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1","inchi_key":"DUQQDWAUZUWJHX-BPNCWPANSA-N","NameAliasMer":"BRD-K80726792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80728817","pert_iname":"BRD-K80728817","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"RZTDCHBKGWJHSA-DDFCPOBKSA-N","NameAliasMer":"BRD-K80728817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80732408","pert_iname":"BRD-K80732408","canonical_smiles":"OC[C@@H]1[C@H]([C@H](C#N)N1C(=O)c1ccc2OCOc2c1)c1ccccc1","inchi_key":"NUSFKYNBTAYYBW-DAYGRLMNSA-N","NameAliasMer":"BRD-K80732408","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80738071","pert_iname":"BRD-K80738071","canonical_smiles":"CC(=O)N1[C@H](CO)[C@@H]2[C@H]1CN(c1ccccc21)S(=O)(=O)c1ccc(F)cc1","inchi_key":"KXLUOHYQIRXECE-QRVBRYPASA-N","NameAliasMer":"BRD-K80738071","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80741006","pert_iname":"BRD-K80741006","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1","inchi_key":"AEYAMMVRWLJFNH-IVAOSVALSA-N","NameAliasMer":"BRD-K80741006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80747759","pert_iname":"BRD-K80747759","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)Oc4cc(ccc4S1(=O)=O)C5=CCCCC5","inchi_key":"ZBKDHRFNQBVZSS-DVHCVUMVSA-N","is_touchstone":0,"pubchem_cid":"54618327","NameAliasMer":"BRD-K80747759","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80749795","pert_iname":"BRD-K80749795","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(Cc4ccc(Cl)cc4)C[C@]33CCN(CC4CC4)CC3)n(C)c2c1","inchi_key":"ZDPJGKQIQRRUQL-AREMUKBSSA-N","NameAliasMer":"BRD-K80749795","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80761414","pert_iname":"BRD-K80761414","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](OC)[C@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"KBGVHZBKJITMSF-LBNRHDOMSA-N","NameAliasMer":"BRD-K80761414","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80767319","pert_iname":"BRD-K80767319","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccnc2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"IHFFRSOEPCPNSF-ZYLNGJIFSA-N","is_touchstone":0,"pubchem_cid":"54630770","NameAliasMer":"BRD-K80767319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80777319","pert_iname":"BRD-K80777319","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccnc2)C[C@@H]3[C@H]1Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34","inchi_key":"MZNDQAVBBCTOIA-CLKGCZJISA-N","NameAliasMer":"BRD-K80777319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80779790","pert_iname":"BRD-K80779790","canonical_smiles":"Cc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@@H]12)S(=O)(=O)c1ccccc1F","inchi_key":"AYZWBNSPUGXEJF-NSVAZKTRSA-N","is_touchstone":0,"pubchem_cid":"54666529","NameAliasMer":"BRD-K80779790","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80786583","pert_iname":"BRD-K80786583","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"XGMQKVJTWVADHD-JALBGMRZSA-N","is_touchstone":0,"pubchem_cid":"44616501","NameAliasMer":"BRD-K80786583","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80789291","pert_iname":"BRD-K80789291","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2CCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"MOMUNQNAFOIKEQ-QXPQREGVSA-N","NameAliasMer":"BRD-K80789291","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80806019","pert_iname":"BRD-K80806019","canonical_smiles":"CN1[C@@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)C#Cc1cccnc1)S(=O)(=O)c1ccccc1F","inchi_key":"MGGTXCHPOZATJI-RJWMVNQGSA-N","NameAliasMer":"BRD-K80806019","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80806285","pert_iname":"BRD-K80806285","canonical_smiles":"O[C@H]1COC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]2N(C1)S(=O)(=O)c1ccc(F)cc1","inchi_key":"CDWYTZLAFHIRLQ-YXPKMTABSA-N","NameAliasMer":"BRD-K80806285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80807816","pert_iname":"BRD-K80807816","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccccc2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"WERZBRNJFLNQTM-HMISVTBFSA-N","NameAliasMer":"BRD-K80807816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80818838","pert_iname":"BRD-K80818838","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ccc(NC(=O)C4CC4)cc3C1=O","inchi_key":"KUULAZFVSMPUFO-FUMQJTLXSA-N","NameAliasMer":"BRD-K80818838","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80819715","pert_iname":"BRD-K80819715","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3ccccc3c2)OCc4cnnn4CCCC1=O","inchi_key":"KFMYUMLTCHBBFY-DFIYOIEZSA-N","NameAliasMer":"BRD-K80819715","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80821495","pert_iname":"BRD-K80821495","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)c2cnccn2)O[C@H]1CO","inchi_key":"LUVVHBIYDBULDN-WDYCEAGBSA-N","NameAliasMer":"BRD-K80821495","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80822897","pert_iname":"BRD-K80822897","canonical_smiles":"CC(C)(C)n1ncc2c(=O)n(Cc3cccc(Cn4cnc5n(ncc5c4=O)C(C)(C)C)c3F)cnc12","inchi_key":"DIBSYMDYKOPATM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142110","chembl_id":"CHEMBL1716540","molregno":1097271,"PubChem_ID":44142110,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K80822897","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80831196","pert_iname":"BRD-K80831196","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"SADUCKDCBXEUGG-HJBWUJCXSA-N","NameAliasMer":"BRD-K80831196","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80832371","pert_iname":"BRD-K80832371","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"ZELRDESQNQXQCO-OUDXUNEISA-N","NameAliasMer":"BRD-K80832371","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80832690","pert_iname":"BRD-K80832690","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(=O)NCc3ccc(Cl)cc3)CC[C@H]2N(CC2CCOCC2)C1","inchi_key":"BAOGUHJCPJUNNL-ODAXIHTASA-N","is_touchstone":0,"pubchem_cid":"54658559","chembl_id":"CHEMBL2358734","molregno":1535923,"PubChem_ID":54658559,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K80832690","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80841398","pert_iname":"BRD-K80841398","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)[C@H](CN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N)OC","inchi_key":"YDHXSWOLXDIZHC-FFLNWOAESA-N","NameAliasMer":"BRD-K80841398","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80843514","pert_iname":"BRD-K80843514","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(C)C[C@H]1C","inchi_key":"IMTXHMNNEPVREU-ZOCZFRKYSA-N","NameAliasMer":"BRD-K80843514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80848452","pert_iname":"BRD-K80848452","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"UCKSTMSAUWGXTL-GSDPCRBASA-N","NameAliasMer":"BRD-K80848452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80848948","pert_iname":"BRD-K80848948","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc3ccc(NC(=O)Cc4cn(C)c5ccccc45)cc3CC1=O","inchi_key":"FGYBIZORLGBRKO-UTKFAANNSA-N","is_touchstone":0,"pubchem_cid":"44500840","NameAliasMer":"BRD-K80848948","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80852934","pert_iname":"BRD-K80852934","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1","inchi_key":"JDHZCDHPHAWVKT-HZMVEIRTSA-N","NameAliasMer":"BRD-K80852934","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80866161","pert_iname":"BRD-K80866161","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"PPFWZCPDKUHMOP-ZBRISEINSA-N","NameAliasMer":"BRD-K80866161","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80866887","pert_iname":"BRD-K80866887","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"QARSUPNDRVVANH-PNCHPQGNSA-N","NameAliasMer":"BRD-K80866887","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80879725","pert_iname":"BRD-K80879725","canonical_smiles":"OC[C@@H]1Nc2ccc(Br)cc2[C@H]2[C@@H]1CCN2S(=O)(=O)c1ccccc1","inchi_key":"PXTOKMABBRVFCH-FHLIZLRMSA-N","NameAliasMer":"BRD-K80879725","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80881992","pert_iname":"BRD-K80881992","canonical_smiles":"CCCNC(=O)c1cc2CN([C@@H](CCO)c2c(n1)-c1cccc(c1)-c1cccc(F)c1)[S@@](=O)C(C)(C)C","inchi_key":"FSCHPCZBUZXFPL-RSUXDYMJSA-N","NameAliasMer":"BRD-K80881992","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80883001","pert_iname":"BRD-K80883001","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4cc(C)nn4C)cccc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"HPUYAVSHZWULCP-YMJPAYASSA-N","NameAliasMer":"BRD-K80883001","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80890401","pert_iname":"BRD-K80890401","canonical_smiles":"CCCNC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H]1C)OC","inchi_key":"LVUSIZZVUUASSP-JXXFODFXSA-N","NameAliasMer":"BRD-K80890401","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80893668","pert_iname":"BRD-K80893668","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NC2CCC2)C=C[C@@H]1NC(=O)C1CC1","inchi_key":"RGLUKSSVDYQFDC-MELADBBJSA-N","NameAliasMer":"BRD-K80893668","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80907598","pert_iname":"BRD-K80907598","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC1)C(=O)c1ccncc1)S(C)(=O)=O","inchi_key":"ZQHFVYJIDWKTHE-FQEVSTJZSA-N","NameAliasMer":"BRD-K80907598","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80913219","pert_iname":"BRD-K80913219","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(Cc3cncnc3)CCCCN12)c1ccc(cc1)C#CC1(O)CCCC1","inchi_key":"XBLMBZLFERXHHT-GSDHBNRESA-N","NameAliasMer":"BRD-K80913219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80926963","pert_iname":"BRD-K80926963","canonical_smiles":"CCS(=O)(=O)N1[C@@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"UCQARJGLVBPITC-HKBOAZHASA-N","NameAliasMer":"BRD-K80926963","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80932888","pert_iname":"BRD-K80932888","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)NC[C@H]1C","inchi_key":"BIFUFKYMXIZDEA-WHSLLNHNSA-N","NameAliasMer":"BRD-K80932888","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80940272","pert_iname":"BRD-K80940272","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@@H](CO)O1","inchi_key":"ZSBYESKXZOGBOW-XYPVVTQSSA-N","NameAliasMer":"BRD-K80940272","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K80962769","pert_iname":"BRD-K80962769","canonical_smiles":"CC(C)N1CCc2c(C1)scc2-c1nc2ccccc2s1","inchi_key":"GKCFPCSHMYQKJY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338851","NameAliasMer":"BRD-K80962769","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K80991460","pert_iname":"BRD-K80991460","canonical_smiles":"CCN(C[C@@H]1[C@H]([C@@H](CO)N1C(C)=O)c1ccc(cc1)-c1cccnc1)C(C)=O","inchi_key":"AHPRIPWQPCWYIR-YPAWHYETSA-N","NameAliasMer":"BRD-K80991460","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80995081","pert_iname":"BRD-K80995081","canonical_smiles":"CNC[C@@H]1OCc2cnnn2CCCC(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"FOLOUAULJSJVDY-IPYPFGDCSA-N","NameAliasMer":"BRD-K80995081","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K81019664","pert_iname":"BRD-K81019664","canonical_smiles":"CCCNC(=O)N1C[C@@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#Cc1cccc(OC)c1","inchi_key":"HWTLLAZAXGMWGF-GIFXNVAJSA-N","NameAliasMer":"BRD-K81019664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81029835","pert_iname":"BRD-K81029835","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CN(Cc4ccncc4)C3)C(=O)CC3CC3)n(C)c2c1","inchi_key":"BUWFSNNSDIMSNN-QHCPKHFHSA-N","NameAliasMer":"BRD-K81029835","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81031294","pert_iname":"BRD-K81031294","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC1)S(=O)(=O)c1cn(C)cn1)C(=O)Nc1ccc(F)cc1","inchi_key":"WDKRTTJBBIHHEL-QHCPKHFHSA-N","NameAliasMer":"BRD-K81031294","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81036566","pert_iname":"BRD-K81036566","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(Cc3nccs3)C2)N1CCC(F)(F)F","inchi_key":"YPMHUUPJSIUGKO-WBVHZDCISA-N","NameAliasMer":"BRD-K81036566","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81042289","pert_iname":"BRD-K81042289","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2C(F)(F)F)OCc3cnnn3CCCC1=O","inchi_key":"QZCZRKJJOTUXQW-JBYIUTFZSA-N","NameAliasMer":"BRD-K81042289","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81052803","pert_iname":"BRD-K81052803","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CN(C3)C(=O)CN3CCOCC3)C(=O)Nc3ccc(F)cc3)n(C)c2c1","inchi_key":"MQKDKSGZCVNGPN-XMMPIXPASA-N","NameAliasMer":"BRD-K81052803","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81054062","pert_iname":"BRD-K81054062","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H](N2)[C@@H]1C(=O)NCc1ccc(F)cc1","inchi_key":"NDSDOOPKNRYURC-JFJDKTSWSA-N","NameAliasMer":"BRD-K81054062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81060234","pert_iname":"BRD-K81060234","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)CCN4CCOCC4)cc3CC1=O","inchi_key":"ZUUUVKJMPUIRPC-AWVRMFGXSA-N","NameAliasMer":"BRD-K81060234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81068628","pert_iname":"BRD-K81068628","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C1=O","inchi_key":"BNEDOCMZXPXXCZ-PDSXEYIOSA-N","NameAliasMer":"BRD-K81068628","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81079621","pert_iname":"BRD-K81079621","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)Cc1ccccc1)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"FCIZOZRMZMLHQR-OASJLCFRSA-N","NameAliasMer":"BRD-K81079621","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81080300","pert_iname":"BRD-K81080300","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc3ncc(C#Cc4ccccc4F)cc3C1=O","inchi_key":"SOBUUYUTYHYENZ-LGVUCKNBSA-N","NameAliasMer":"BRD-K81080300","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81109082","pert_iname":"BRD-K81109082","canonical_smiles":"CCCNC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@@H](CO)O1","inchi_key":"KFOACEMMMUKWEO-AIVLZAJPSA-N","NameAliasMer":"BRD-K81109082","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81112982","pert_iname":"BRD-K81112982","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)Nc3cn(C)nc3C)O[C@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"KFDLRFOLOVMTJG-APTRMMRNSA-N","NameAliasMer":"BRD-K81112982","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81119027","pert_iname":"BRD-K81119027","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cccc(Cl)c1)C[C@]31CN(C)C1","inchi_key":"LSSVJSWFNBODOJ-HXUWFJFHSA-N","is_touchstone":0,"pubchem_cid":"60187720","NameAliasMer":"BRD-K81119027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81121951","pert_iname":"BRD-K81121951","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"MNWVVWQDNRNIMM-ZYLNGJIFSA-N","NameAliasMer":"BRD-K81121951","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81123598","pert_iname":"BRD-K81123598","canonical_smiles":"CCS(=O)(=O)N1[C@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"UCQARJGLVBPITC-NJDAHSKKSA-N","NameAliasMer":"BRD-K81123598","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81131579","pert_iname":"BRD-K81131579","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"JVHWMDYUDFIPKY-OSOCVKALSA-N","NameAliasMer":"BRD-K81131579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81140509","pert_iname":"BRD-K81140509","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3F)cc2OC[C@H](C)NC[C@H]1C","inchi_key":"DHNAZJFKQHWVTC-VWKPWSFCSA-N","NameAliasMer":"BRD-K81140509","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81141085","pert_iname":"BRD-K81141085","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc4ccc(NS(=O)(=O)C)cc4C1=O","inchi_key":"BIPWQDPXNYPYPT-SRGWNRLKSA-N","NameAliasMer":"BRD-K81141085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81146041","pert_iname":"BRD-K81146041","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(C)=O)c2ccccc12","inchi_key":"QJDNWBNBGNMAFV-CMKODMSKSA-N","NameAliasMer":"BRD-K81146041","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81146569","pert_iname":"BRD-K81146569","canonical_smiles":"Fc1ccc(NC(=O)N2[C@H]3CNC[C@@H]2[C@H]3c2ccc(cc2)-c2cccnc2)cc1","inchi_key":"VKNJKBHMVFHNAY-KOUNCHBCSA-N","NameAliasMer":"BRD-K81146569","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81156227","pert_iname":"BRD-K81156227","canonical_smiles":"CC(C)(C)[S@@](=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1cccc(c1)C#N)C(=O)NCCN1CCCC1","inchi_key":"RNFNRXMTASYMQO-LIIBOVGXSA-N","is_touchstone":0,"pubchem_cid":"54649470","NameAliasMer":"BRD-K81156227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81164606","pert_iname":"BRD-K81164606","canonical_smiles":"CCCNC(=O)N1[C@@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)-c1ccccc1F","inchi_key":"NYKFFZXKZNVNOG-AABGKKOBSA-N","is_touchstone":0,"pubchem_cid":"54649959","chembl_id":"CHEMBL3560625","molregno":1942376,"PubChem_ID":54649959,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K81164606","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81189877","pert_iname":"BRD-K81189877","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2ccc(F)cc2)CC[C@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1","inchi_key":"ONEMPWMAPHHZJV-PWIZWCRZSA-N","NameAliasMer":"BRD-K81189877","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81202141","pert_iname":"BRD-K81202141","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)Nc1ccc(F)cc1)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"UMFBOOTUKJSJFJ-ARNLJNQMSA-N","NameAliasMer":"BRD-K81202141","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81210389","pert_iname":"BRD-K81210389","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@H]1[C@@H]2CNC[C@H]1N2S(=O)(=O)c1ccccc1","inchi_key":"TXUWUZPRXHXNFD-BKFWDETESA-N","is_touchstone":0,"pubchem_cid":"60184877","NameAliasMer":"BRD-K81210389","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81214387","pert_iname":"BRD-K81214387","canonical_smiles":"C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)C1CC1","inchi_key":"SJIKRFDEDZMKSG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138076","NameAliasMer":"BRD-K81214387","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81218586","pert_iname":"BRD-K81218586","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)c4ccncc4)cc3CC1=O","inchi_key":"SPNWIHHPPMUGLU-JVAKCPTJSA-N","is_touchstone":0,"pubchem_cid":"44502164","NameAliasMer":"BRD-K81218586","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81224183","pert_iname":"BRD-K81224183","canonical_smiles":"CNC[C@@H]1Oc2ncc(C#CCN(C)C)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"QMNNXCXXHUAUDR-DAYGRLMNSA-N","is_touchstone":0,"pubchem_cid":"44493090","NameAliasMer":"BRD-K81224183","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81227048","pert_iname":"BRD-K81227048","canonical_smiles":"COCC(=O)N1CC[C@@]2(CC1)CN(Cc1ccccc1Cl)[C@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"PGTSYWHDAVLXFN-HSZRJFAPSA-N","NameAliasMer":"BRD-K81227048","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81249055","pert_iname":"BRD-K81249055","canonical_smiles":"COc1ccc2c3c([C@H](CO)NC[C@]33CCN(Cc4ccc(cc4)-c4ccccn4)CC3)n(C)c2c1","inchi_key":"ZCUGYRQXJWLUBG-SANMLTNESA-N","is_touchstone":0,"pubchem_cid":"60187614","chembl_id":"CHEMBL3561738","molregno":1943489,"PubChem_ID":60187614,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K81249055","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81249836","pert_iname":"BRD-K81249836","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@H](C)Oc4ccc(NC(=O)c5ccncc5)cc4C1=O","inchi_key":"UHIMEEWAODCTDO-GQSFTSTFSA-N","is_touchstone":0,"pubchem_cid":"44484589","NameAliasMer":"BRD-K81249836","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81261525","pert_iname":"BRD-K81261525","canonical_smiles":"CC=Cc1ccc2N[C@@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)c1ccc(F)cc1","inchi_key":"NNJLFCAFAGGWML-SSTHFAAESA-N","is_touchstone":0,"pubchem_cid":"60192688","chembl_id":"CHEMBL3561201","molregno":1942952,"PubChem_ID":60192688,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K81261525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81284476","pert_iname":"BRD-K81284476","canonical_smiles":"CCC(=O)N(C)C[C@H]1[C@H]([C@@H](CO)N1C(=O)NC(C)C)c1ccc(cc1)C=CC","inchi_key":"YDHFMTCRVQBOGL-SXQFCJCFSA-N","NameAliasMer":"BRD-K81284476","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81288057","pert_iname":"BRD-K81288057","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(Cc3ccccc3)nn2)CC[C@@H]1NS(=O)(=O)c1ccccc1F","inchi_key":"INJNPRWYOQJIJD-ILWGZMRPSA-N","NameAliasMer":"BRD-K81288057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81291261","pert_iname":"BRD-K81291261","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccnc2)Oc3cc(ccc3S1(=O)=O)c4ccccc4F","inchi_key":"JEPVQKOMBMDDOB-OUDXUNEISA-N","NameAliasMer":"BRD-K81291261","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81300454","pert_iname":"BRD-K81300454","canonical_smiles":"COc1ccccc1C(=O)OCC#CCSc2nnc(o2)c3cccc4ccccc34","inchi_key":"OAQSAGQLIQQSON-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142083","chembl_id":"CHEMBL1271430","molregno":710682,"PubChem_ID":44142083,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K81300454","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81311598","pert_iname":"BRD-K81311598","canonical_smiles":"CN(C)CC(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)C1=CCCCC1","inchi_key":"ZYIFQCDKNKHSCQ-KXTWHKPSSA-N","is_touchstone":0,"pubchem_cid":"60185102","NameAliasMer":"BRD-K81311598","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81312543","pert_iname":"BRD-K81312543","canonical_smiles":"CC=Cc1ccc2N(C)[C@@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)Cc1cccnc1","inchi_key":"NAOWZUCOFVWKRA-LQRYNWHISA-N","NameAliasMer":"BRD-K81312543","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81313552","pert_iname":"BRD-K81313552","canonical_smiles":"OC(=O)CCC(=O)Nc1cccc(F)c1","inchi_key":"DEMYDUHFZZUBGL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"573894","NameAliasMer":"BRD-K81313552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81313903","pert_iname":"BRD-K81313903","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4ccc(NS(=O)(=O)C)cc4CC1=O","inchi_key":"XYJNBNRQTGEDGH-JWUQWVJQSA-N","NameAliasMer":"BRD-K81313903","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81314178","pert_iname":"BRD-K81314178","canonical_smiles":"COCCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4","inchi_key":"JVKHVZTXTKKTRY-RPBOFIJWSA-N","is_touchstone":0,"pubchem_cid":"23891566","NameAliasMer":"BRD-K81314178","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81331655","pert_iname":"BRD-K81331655","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCc3ccc4OCOc4c3)O[C@@H]2COc2ccc(NC(=O)c3ccc(cc3)C#N)cc2C1=O","inchi_key":"XHIYWAJDGXOPCH-OBZNHSRCSA-N","NameAliasMer":"BRD-K81331655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81332148","pert_iname":"BRD-K81332148","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3CC1=O","inchi_key":"RLXZBURZGJBDKR-MEYXWREJSA-N","is_touchstone":0,"pubchem_cid":"44501897","NameAliasMer":"BRD-K81332148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81332205","pert_iname":"BRD-K81332205","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@H]2OCc3ccccc3-c4c(C(=O)N(C[C@H]2C)[C@H](C)CO)n(C)c5ccccc45","inchi_key":"ZFRPCBGONKGXGW-IQLGONJTSA-N","NameAliasMer":"BRD-K81332205","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81335986","pert_iname":"BRD-K81335986","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(Cc2nccs2)CC1)S(=O)(=O)c1ccc(C)cc1","inchi_key":"HHICFGIPIZLVAV-DEOSSOPVSA-N","NameAliasMer":"BRD-K81335986","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81363924","pert_iname":"BRD-K81363924","canonical_smiles":"CCS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#CC1CCCCC1","inchi_key":"CGCMBOVQMWYHMO-XPNTWCBSSA-N","NameAliasMer":"BRD-K81363924","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81365479","pert_iname":"BRD-K81365479","canonical_smiles":"COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2S(=O)(=O)c1ccccc1C","inchi_key":"MTAIFDHMXJWVCS-SLWXAUBPSA-N","NameAliasMer":"BRD-K81365479","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81373254","pert_iname":"BRD-K81373254","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4","inchi_key":"ZNXYRHHWSDGXHP-IPVFLDMMSA-N","is_touchstone":0,"pubchem_cid":"54619652","chembl_id":"CHEMBL2362856","molregno":1540045,"PubChem_ID":54619652,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K81373254","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81392055","pert_iname":"BRD-K81392055","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"VGVIGMMHZQAXDN-JXQFQVJHSA-N","NameAliasMer":"BRD-K81392055","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81397638","pert_iname":"BRD-K81397638","canonical_smiles":"O=C(N1CCN(Cc2ccccc2)CC1)c3ccc(CNS(=O)(=O)c4ccccc4)cc3","inchi_key":"UFMJAGNPIYFMFZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"9550286","chembl_id":"CHEMBL1455762","molregno":879646,"PubChem_ID":9550286,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K81397638","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81403739","pert_iname":"BRD-K81403739","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CC1CC1","inchi_key":"ZWMNFEZEGHFZOH-BVFVYWQFSA-N","NameAliasMer":"BRD-K81403739","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81408913","pert_iname":"BRD-K81408913","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(CC4CCCC4)C[C@]33CN(C3)C(=O)Nc3ccccc3)n(C)c2c1","inchi_key":"KBIWILBYYQSWIL-RUZDIDTESA-N","is_touchstone":0,"pubchem_cid":"60185142","NameAliasMer":"BRD-K81408913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81415316","pert_iname":"BRD-K81415316","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)[C@H]2CCCN2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"QNPXTRYBNJAKIP-SHRQFBHGSA-N","NameAliasMer":"BRD-K81415316","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81417919","pert_iname":"BRD-K81417919","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"XQVZVPLVZQHPJK-YIBRGFOOSA-N","NameAliasMer":"BRD-K81417919","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81438145","pert_iname":"BRD-K81438145","canonical_smiles":"C[C@H](O)C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C[C@@H]12)C(=O)c1ccc2OCOc2c1","inchi_key":"UELXIDKHDZHDNE-CHWIKRQMSA-N","NameAliasMer":"BRD-K81438145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81438250","pert_iname":"BRD-K81438250","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)[C@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-ZGFYZEPBSA-N","NameAliasMer":"BRD-K81438250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81440797","pert_iname":"BRD-K81440797","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)N(C)C","inchi_key":"KNZOATPLJIEOET-UXGLMHHASA-N","NameAliasMer":"BRD-K81440797","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81441552","pert_iname":"BRD-K81441552","canonical_smiles":"COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F","inchi_key":"QKKZXYRDUGFEDQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1188388","NameAliasMer":"BRD-K81441552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81461172","pert_iname":"BRD-K81461172","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"OPCOPDBCCFUTHV-YDXRHMNESA-N","NameAliasMer":"BRD-K81461172","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81464255","pert_iname":"BRD-K81464255","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc3ncc(cc3C1=O)c4cccc(C#N)c4","inchi_key":"JPQXACXLPZYWDI-CEYNDMKZSA-N","NameAliasMer":"BRD-K81464255","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81468789","pert_iname":"BRD-K81468789","canonical_smiles":"COCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1N2C(=O)NC(C)C","inchi_key":"RKZCTJVPZQLRIW-VXSCBNMQSA-N","NameAliasMer":"BRD-K81468789","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81469015","pert_iname":"BRD-K81469015","canonical_smiles":"CN(C)CC(=O)NC[C@H]1[C@H]([C@@H](CO)N1C(C)=O)c1ccc(cc1)C1=CCCCC1","inchi_key":"NKQAAYWFAXXNHR-QZNHQXDQSA-N","NameAliasMer":"BRD-K81469015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81476029","pert_iname":"BRD-K81476029","canonical_smiles":"CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N1Cc1cc(F)ccc1F","inchi_key":"GNOSXJXTVJBPTF-PJIZGREPSA-N","NameAliasMer":"BRD-K81476029","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81496150","pert_iname":"BRD-K81496150","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"BVXYTNIWYSYKAL-RXDUGQIKSA-N","is_touchstone":0,"pubchem_cid":"44618662","NameAliasMer":"BRD-K81496150","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81500599","pert_iname":"BRD-K81500599","canonical_smiles":"CCCNC(=O)N1CC[C@@]2(CC1)CN([C@@H](CO)c1c2c2ccc(OC)cc2n1C)C(=O)CC1CC1","inchi_key":"LOZLRLJAQRKGRP-QFIPXVFZSA-N","NameAliasMer":"BRD-K81500599","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81514393","pert_iname":"BRD-K81514393","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O","inchi_key":"NWAOHTRJRZZISF-DXCNDIKUSA-N","is_touchstone":0,"pubchem_cid":"44491491","NameAliasMer":"BRD-K81514393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81524996","pert_iname":"BRD-K81524996","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CCN(Cc4ccccc4F)CC3)n(C)c2c1","inchi_key":"MHVUCJBQMPKDOC-OAQYLSRUSA-N","is_touchstone":0,"pubchem_cid":"60190306","NameAliasMer":"BRD-K81524996","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81527737","pert_iname":"BRD-K81527737","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)[C@@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-DIMUUIPOSA-N","is_touchstone":0,"pubchem_cid":"54649490","NameAliasMer":"BRD-K81527737","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81538844","pert_iname":"BRD-K81538844","canonical_smiles":"Cc1cc2n(C)c3c(=O)n(Cc4ccccc4F)ncc3c2s1","inchi_key":"IEWYEWDDQWYJLU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"654376","chembl_id":"CHEMBL1084625","molregno":631626,"PubChem_ID":654376,"DrugBank_ID":"DB07628","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K81538844","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81543190","pert_iname":"BRD-K81543190","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)NC5CCCC5)cc34","inchi_key":"GFIPGJIGSRXJBU-USHXRURQSA-N","NameAliasMer":"BRD-K81543190","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81545342","pert_iname":"BRD-K81545342","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"ITUDOLAPOXZKHG-IXFSTUDKSA-N","NameAliasMer":"BRD-K81545342","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81550430","pert_iname":"BRD-K81550430","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(C2)C(=O)c2cccc(F)c2)N1C(=O)C1CCCCC1","inchi_key":"JSXPQFTUYQRARG-DHIUTWEWSA-N","NameAliasMer":"BRD-K81550430","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81554246","pert_iname":"BRD-K81554246","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Cn4cnnn4)cc3C1=O","inchi_key":"COIGCJCCSTWSLX-NXMSCROESA-N","NameAliasMer":"BRD-K81554246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81559336","pert_iname":"BRD-K81559336","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)CCN2CCCCC2)CC[C@@H]1NS(=O)(=O)c1cccc(Cl)c1","inchi_key":"QYROUQDLUMQXKE-JBACZVJFSA-N","NameAliasMer":"BRD-K81559336","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81574109","pert_iname":"BRD-K81574109","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc4ccc(NS(=O)(=O)C)cc4C1=O","inchi_key":"BIPWQDPXNYPYPT-XVTZWQNCSA-N","NameAliasMer":"BRD-K81574109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81582767","pert_iname":"BRD-K81582767","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@H]3[C@H](Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34)[C@H](CO)O2","inchi_key":"CRNISVWSFUFTQR-MSUVVHHUSA-N","NameAliasMer":"BRD-K81582767","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81600610","pert_iname":"BRD-K81600610","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@H]1[C@H]2CN(Cc3nccs3)C[C@@H]1N2","inchi_key":"SCOMHRCFKVOFLZ-NGRWLJPCSA-N","NameAliasMer":"BRD-K81600610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81605832","pert_iname":"BRD-K81605832","canonical_smiles":"OC[C@@H]1N[C@H](C#N)[C@H]1c1ccc(cc1)C1=CCCC1","inchi_key":"LOVFADHEILTMJX-OWCLPIDISA-N","is_touchstone":0,"pubchem_cid":"54650963","NameAliasMer":"BRD-K81605832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81606899","pert_iname":"BRD-K81606899","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"FAXXRWNSKSYYIM-WJONJSRFSA-N","NameAliasMer":"BRD-K81606899","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81609421","pert_iname":"BRD-K81609421","canonical_smiles":"Cn1c(=O)n(C)c2nc(NCc3cccnc3)n(Cc4cccc(Br)c4)c2c1=O","inchi_key":"VKXNTUJPHDQKGO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"989617","NameAliasMer":"BRD-K81609421","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81614512","pert_iname":"BRD-K81614512","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CN(Cc4nccs4)C3)C(=O)CN(C)C)n(C)c2c1","inchi_key":"KSTCOTQDIKKEAC-LJQANCHMSA-N","NameAliasMer":"BRD-K81614512","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81631939","pert_iname":"BRD-K81631939","canonical_smiles":"CCC(=O)NC[C@H]1[C@H]([C@@H](CO)N1C(=O)C1CCC1)c1ccccc1","inchi_key":"USKATFAIQYPQIB-LZLYRXPVSA-N","NameAliasMer":"BRD-K81631939","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81636483","pert_iname":"BRD-K81636483","canonical_smiles":"C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1S(C)(=O)=O)c1ccccc1","inchi_key":"LURAPRBVZDLHCY-RFXCRVDXSA-N","NameAliasMer":"BRD-K81636483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81641277","pert_iname":"BRD-K81641277","canonical_smiles":"COc1cccc(NC(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1","inchi_key":"VRPVHEJOGHTQDQ-NOOIUNMQSA-N","NameAliasMer":"BRD-K81641277","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81646882","pert_iname":"BRD-K81646882","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"HDXBPNDJZFTSGZ-CXDLDTBJSA-N","is_touchstone":0,"pubchem_cid":"44618802","NameAliasMer":"BRD-K81646882","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81654062","pert_iname":"BRD-K81654062","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"RSLDQNPUEWIABH-OSLPKHIKSA-N","is_touchstone":0,"pubchem_cid":"54619536","chembl_id":"CHEMBL3559852","molregno":1941603,"PubChem_ID":54619536,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K81654062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81658138","pert_iname":"BRD-K81658138","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"LYYREMJMDQKNES-IAAVTCLWSA-N","NameAliasMer":"BRD-K81658138","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81658952","pert_iname":"BRD-K81658952","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccnc2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"UAPJRYKULVRBJS-PYTYSOFPSA-N","is_touchstone":0,"pubchem_cid":"54645902","NameAliasMer":"BRD-K81658952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81662460","pert_iname":"BRD-K81662460","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1)c1ccccc1","inchi_key":"UIBIEJVTTJAUBZ-CJCBTBSHSA-N","NameAliasMer":"BRD-K81662460","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81665681","pert_iname":"BRD-K81665681","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc4ccc(NC(=O)C5CCCCC5)cc4C1=O","inchi_key":"VMFBELCAXNXFGD-JALBGMRZSA-N","is_touchstone":0,"pubchem_cid":"54615696","NameAliasMer":"BRD-K81665681","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81666293","pert_iname":"BRD-K81666293","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCc3ccc(F)cc3)CC[C@H]2N(C1)C(=O)c1cnccn1","inchi_key":"AVCDQRNGDYLZTC-JYRKZWEQSA-N","NameAliasMer":"BRD-K81666293","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81674214","pert_iname":"BRD-K81674214","canonical_smiles":"COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1","inchi_key":"CUJGJHGFROPBKV-BKULYWANSA-N","NameAliasMer":"BRD-K81674214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81678234","pert_iname":"BRD-K81678234","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccnc2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"UAPJRYKULVRBJS-ASASOQJESA-N","NameAliasMer":"BRD-K81678234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81690566","pert_iname":"BRD-K81690566","canonical_smiles":"CC(C)C[C@H]1COCc2cn(CC[C@H](C)C(=O)N1)nn2","inchi_key":"OTQITBZNUIGQCO-RYUDHWBXSA-N","NameAliasMer":"BRD-K81690566","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81699431","pert_iname":"BRD-K81699431","canonical_smiles":"COc1cccc(CNC(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NS(=O)(=O)c5ccccc5F)cc4C(=O)N3C)O2)c1","inchi_key":"MRUYUJCJGOFQDV-PWMMPXSUSA-N","NameAliasMer":"BRD-K81699431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81701287","pert_iname":"BRD-K81701287","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(CC2CCCCC2)CC1)S(=O)(=O)c1cn(C)cn1","inchi_key":"NTMCUFBWTOSBGT-XMMPIXPASA-N","NameAliasMer":"BRD-K81701287","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81706693","pert_iname":"BRD-K81706693","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)NCc4cccc(F)c4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"BYJFOJVMGKORHN-JCTONOIOSA-N","NameAliasMer":"BRD-K81706693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81721884","pert_iname":"BRD-K81721884","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3cccc(F)c3)C[C@H](C)[C@H](CN(C)C2=O)OC)c1","inchi_key":"KGYIFIZLZVXLPC-CEYNDMKZSA-N","NameAliasMer":"BRD-K81721884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81732150","pert_iname":"BRD-K81732150","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"RSLDQNPUEWIABH-GMDIBXSSSA-N","is_touchstone":0,"pubchem_cid":"54619535","NameAliasMer":"BRD-K81732150","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81736443","pert_iname":"BRD-K81736443","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)Nc5ccc(cc5)C(F)(F)F)cc34)[C@H](CO)O2","inchi_key":"SYQUHMCSVCULSJ-ZVMBZZGVSA-N","NameAliasMer":"BRD-K81736443","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81739235","pert_iname":"BRD-K81739235","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC1)S(=O)(=O)c1ccccc1)C(C)=O","inchi_key":"RUACUVRYDBSGID-QFIPXVFZSA-N","NameAliasMer":"BRD-K81739235","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K81752795","pert_iname":"BRD-K81752795","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N(CC2CC2)[C@H]1C(=O)NCc1ccncn1","inchi_key":"URDKMROJZUNSLX-YQIMAOPZSA-N","NameAliasMer":"BRD-K81752795","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81763433","pert_iname":"BRD-K81763433","canonical_smiles":"COc1cccc(c1)-c1ccc2N(C)[C@@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)Cc1ccncc1","inchi_key":"BUQGVIZHJOSDOL-BUALBWRZSA-N","NameAliasMer":"BRD-K81763433","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81778946","pert_iname":"BRD-K81778946","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc4cnnn4CCCC1=O","inchi_key":"PZGTZQIYRXDXGV-DFIYOIEZSA-N","NameAliasMer":"BRD-K81778946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81793693","pert_iname":"BRD-K81793693","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H]2CNC[C@H]1N2Cc1ccccn1","inchi_key":"GFIJEZHSEMDYOJ-FCHAAHNYSA-N","NameAliasMer":"BRD-K81793693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81795824","pert_iname":"BRD-K81795824","canonical_smiles":"N(c1nc(cs1)-c1ccccc1)c1nc(nnc1-c1ccccc1)-c1ccccn1","inchi_key":"SFLIDSZKPUWPJR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"45099945","chembl_id":"CHEMBL2142877","molregno":1414828,"PubChem_ID":45099945,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K81795824","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81799166","pert_iname":"BRD-K81799166","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)CC(F)(F)F)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"YLVWKLWKMUPGPR-PMAPCBKXSA-N","NameAliasMer":"BRD-K81799166","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81810761","pert_iname":"BRD-K81810761","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)CC1CC1","inchi_key":"QTFKJTMJQVNOKY-LJKQEARRSA-N","NameAliasMer":"BRD-K81810761","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81812196","pert_iname":"BRD-K81812196","canonical_smiles":"OC[C@@H]1[C@@H]2[C@@H](CN(C(=O)Nc3cccc(F)c3)c3ccccc23)N1C(=O)Cc1ccccn1","inchi_key":"PJKYSCCIDOXZLC-AKFKNWHVSA-N","NameAliasMer":"BRD-K81812196","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81813927","pert_iname":"BRD-K81813927","canonical_smiles":"COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccccc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9","inchi_key":"XSLAKCDQFXHWHL-KTDJTCJASA-N","is_touchstone":0,"pubchem_cid":"6729775","NameAliasMer":"BRD-K81813927","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81814927","pert_iname":"BRD-K81814927","canonical_smiles":"Cn1c2ccccc2c(OCCCC(=O)Nc2cc(ccn2)-c2cn[nH]c2)cc1=O","inchi_key":"MULJTSUGOUUWJE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46907621","NameAliasMer":"BRD-K81814927","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81821583","pert_iname":"BRD-K81821583","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)OCc3cnnn3CCCC1=O","inchi_key":"BJEAXWIUXBEVDX-FRQCXROJSA-N","NameAliasMer":"BRD-K81821583","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81826010","pert_iname":"BRD-K81826010","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]2COc2ccc(NC(=O)c3cnccn3)cc2C1=O","inchi_key":"KUAQBUHJEIVZQC-OPHFCASCSA-N","is_touchstone":0,"pubchem_cid":"54654538","NameAliasMer":"BRD-K81826010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81838897","pert_iname":"BRD-K81838897","canonical_smiles":"OC[C@@H]1Nc2ccc(Br)cc2[C@@H]2[C@H]1CCN2C(=O)C1CCOCC1","inchi_key":"REIPENKEAUIUGY-JQFCIGGWSA-N","NameAliasMer":"BRD-K81838897","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81858438","pert_iname":"BRD-K81858438","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2C(F)(F)F)OCc3cnnn3CCCC1=O","inchi_key":"QZCZRKJJOTUXQW-HMFYCAOWSA-N","NameAliasMer":"BRD-K81858438","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81858524","pert_iname":"BRD-K81858524","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O","inchi_key":"UTVLUISVXZSARP-IAYPMUAMSA-N","is_touchstone":0,"pubchem_cid":"49842987","NameAliasMer":"BRD-K81858524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81859633","pert_iname":"BRD-K81859633","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccn2)Oc3ncc(cc3C1=O)c4ccc(F)cc4","inchi_key":"ZMBSZSRZHSICHB-RRQZXNHTSA-N","NameAliasMer":"BRD-K81859633","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81860076","pert_iname":"BRD-K81860076","canonical_smiles":"COCC(=O)N1C[C@@]2(C1)CN([C@H](CO)c1c2c2ccc(OC)cc2n1C)C(=O)NC1CCCC1","inchi_key":"FQRIKMOYJAQYSC-HXUWFJFHSA-N","NameAliasMer":"BRD-K81860076","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81873565","pert_iname":"BRD-K81873565","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCC3CC3)O[C@@H]2COc2ccc(NC(=O)NC3CCCC3)cc2C1=O","inchi_key":"OPKRVFTXMKZUJR-KJXAQDMKSA-N","NameAliasMer":"BRD-K81873565","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81882789","pert_iname":"BRD-K81882789","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@@H]2COc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2C1=O","inchi_key":"UWMJOJNRDSZDAZ-BALKIKAKSA-N","NameAliasMer":"BRD-K81882789","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81897236","pert_iname":"BRD-K81897236","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)C[C@@H](OC)[C@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"KBGVHZBKJITMSF-VCWCBOTFSA-N","NameAliasMer":"BRD-K81897236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81899744","pert_iname":"BRD-K81899744","canonical_smiles":"CO[C@H](CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO","inchi_key":"NINYSMYJRLQSCV-YZZKKUAISA-N","NameAliasMer":"BRD-K81899744","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81904610","pert_iname":"BRD-K81904610","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"KULYSGMCKHFPFK-YZVOILCLSA-N","NameAliasMer":"BRD-K81904610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81921806","pert_iname":"BRD-K81921806","canonical_smiles":"CCN(C[C@@H]1N[C@@H](CO)[C@@H]1c1ccccc1)C(=O)c1ccncc1","inchi_key":"NGOYQTUHARRYEH-OKZBNKHCSA-N","NameAliasMer":"BRD-K81921806","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81927853","pert_iname":"BRD-K81927853","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","inchi_key":"QYHFPUZBYVVXLB-HZTMJRFTSA-N","is_touchstone":0,"pubchem_cid":"44490407","NameAliasMer":"BRD-K81927853","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81930842","pert_iname":"BRD-K81930842","canonical_smiles":"CCCN(C)C[C@H]1Oc2ncc(C#CCN(C)C)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"MYQHHELRUSFZCD-LVCYWYKZSA-N","is_touchstone":0,"pubchem_cid":"54624799","NameAliasMer":"BRD-K81930842","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81933000","pert_iname":"BRD-K81933000","canonical_smiles":"Cc1cc(nc2ccc(NC(=O)C3CCCCC3)cc12)N1CCOCC1","inchi_key":"BXVNPOBNVRBOOV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5067281","chembl_id":"CHEMBL403714","molregno":430641,"PubChem_ID":5067281,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K81933000","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81940726","pert_iname":"BRD-K81940726","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"LYYREMJMDQKNES-QNDJGXFYSA-N","NameAliasMer":"BRD-K81940726","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81941590","pert_iname":"BRD-K81941590","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)C3CC3)cc2CC1=O","inchi_key":"DQZQMUYWPNMKBM-STXHMFSFSA-N","NameAliasMer":"BRD-K81941590","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81943679","pert_iname":"BRD-K81943679","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"SNGIXDWGPLKZOT-XASBYKNISA-N","NameAliasMer":"BRD-K81943679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81945689","pert_iname":"BRD-K81945689","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"FOMDXHZXOKRLRD-RZIGYZOXSA-N","NameAliasMer":"BRD-K81945689","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81953058","pert_iname":"BRD-K81953058","canonical_smiles":"COc1cccc(CN2C[C@@]3(C2)CN([C@@H](CO)c2[nH]c4cc(OC)ccc4c32)C(=O)C2CC2)c1","inchi_key":"QZBQBHRMKOJOLZ-QHCPKHFHSA-N","NameAliasMer":"BRD-K81953058","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81954574","pert_iname":"BRD-K81954574","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)CC[C@H]1NC(=O)CN1CCOCC1","inchi_key":"ZEQYNXCYKJRRAG-QRVBRYPASA-N","NameAliasMer":"BRD-K81954574","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81956993","pert_iname":"BRD-K81956993","canonical_smiles":"CCc1cnc(s1)N1[C@@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)C#CC(C)C","inchi_key":"DBBLKINRPPNEJI-AABGKKOBSA-N","NameAliasMer":"BRD-K81956993","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81974123","pert_iname":"BRD-K81974123","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@@H]1C)OC","inchi_key":"YQOYUVQVCGNRJC-HHJKRLRDSA-N","NameAliasMer":"BRD-K81974123","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81976047","pert_iname":"BRD-K81976047","canonical_smiles":"OC[C@@H]1[C@@H](c2ccccc2)C2(CN(CCC(F)(F)F)C2)N1S(=O)(=O)Cc1ccccc1","inchi_key":"KUKMKSVFYHTUBA-WOJBJXKFSA-N","NameAliasMer":"BRD-K81976047","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82003968","pert_iname":"BRD-K82003968","canonical_smiles":"COc1cccc(CNC(=O)C[C@@H]2O[C@H](CO)[C@H](NC(=O)C3CCC3)C=C2)c1","inchi_key":"QDYPPDFKKOAHDR-GUDVDZBRSA-N","NameAliasMer":"BRD-K82003968","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82004089","pert_iname":"BRD-K82004089","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCC4CC4)O[C@H]3CO)c2c1","inchi_key":"YSCGDHRCRJHNHR-YMFLFHJQSA-N","NameAliasMer":"BRD-K82004089","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82004360","pert_iname":"BRD-K82004360","canonical_smiles":"CNC[C@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"IJNNGEYJEFGHTL-CKEIUWERSA-N","NameAliasMer":"BRD-K82004360","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82005490","pert_iname":"BRD-K82005490","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)CCCC(=O)N(C)C[C@H]1O2)C#N","inchi_key":"DXVJXLONGZUJOS-YSIASYRMSA-N","NameAliasMer":"BRD-K82005490","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82014438","pert_iname":"BRD-K82014438","canonical_smiles":"OC[C@H]1[C@@H]([C@@H](C#N)N1S(=O)(=O)Cc1ccccc1)c1ccccc1","inchi_key":"SEDZELNMUHOWSZ-FGTMMUONSA-N","NameAliasMer":"BRD-K82014438","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82015643","pert_iname":"BRD-K82015643","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)S(=O)(=O)c3ccccc3)[C@@H](C)CN([C@@H](C)CO)C(=O)Cc2c1","inchi_key":"HGWAOVZJNBZMAA-ZYLNGJIFSA-N","NameAliasMer":"BRD-K82015643","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82019527","pert_iname":"BRD-K82019527","canonical_smiles":"CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2Cc1ccccc1F","inchi_key":"FKAVMSLVYBDOGB-GATIMQMVSA-N","NameAliasMer":"BRD-K82019527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82021299","pert_iname":"BRD-K82021299","canonical_smiles":"C[C@H](O)C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(CC3CCOCC3)C[C@@H]12","inchi_key":"BFTPGHPTOTYTCQ-JNSABCDYSA-N","is_touchstone":0,"pubchem_cid":"54669271","NameAliasMer":"BRD-K82021299","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82024442","pert_iname":"BRD-K82024442","canonical_smiles":"Oc1ccc(NS(=O)(=O)c2ccccc2F)c2cccnc12","inchi_key":"XCWKQRAFROWWIM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"56643208","chembl_id":"CHEMBL2142814","molregno":1414765,"PubChem_ID":56643208,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K82024442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82024598","pert_iname":"BRD-K82024598","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CNCC(=O)N12)c1ccc(cc1)-c1ccccc1F","inchi_key":"QNQAIUGVNQWQIS-ZIFCJYIRSA-N","NameAliasMer":"BRD-K82024598","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82034465","pert_iname":"BRD-K82034465","canonical_smiles":"CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)Nc2ccc(C(O)=O)c(O)c2)C1=O","inchi_key":"COFMYJWNXSFLKQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2914104","chembl_id":"CHEMBL1874227","molregno":1214798,"PubChem_ID":2914104,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K82034465","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82048228","pert_iname":"BRD-K82048228","canonical_smiles":"CCN(C[C@@H]1[C@H]([C@@H](CO)N1C(C)=O)c1ccccc1)C(=O)NC1CCCC1","inchi_key":"HWKRYOWXXXZXJP-VAMGGRTRSA-N","NameAliasMer":"BRD-K82048228","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82050323","pert_iname":"BRD-K82050323","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2","inchi_key":"GZBXCCCGVZBCNA-SMMRIJLZSA-N","NameAliasMer":"BRD-K82050323","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82053812","pert_iname":"BRD-K82053812","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4OCOc4c3)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C","inchi_key":"RXVPCSLMNQSOJP-RPPIVITFSA-N","NameAliasMer":"BRD-K82053812","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82062373","pert_iname":"BRD-K82062373","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@@H]1NC(=O)c1ccccn1","inchi_key":"VBSGUKREVIUPDG-AYBZRNKSSA-N","NameAliasMer":"BRD-K82062373","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82078087","pert_iname":"BRD-K82078087","canonical_smiles":"COc1cccc(CN2C[C@]3(CCN(CC3)S(C)(=O)=O)c3c([C@H]2CO)n(C)c2cc(OC)ccc32)c1","inchi_key":"VAFFSZLLIFAKOL-XMMPIXPASA-N","NameAliasMer":"BRD-K82078087","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82096551","pert_iname":"BRD-K82096551","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)CC[C@H]1NC(=O)CC1CC1","inchi_key":"QFAVGRCFIOJHOR-KURKYZTESA-N","is_touchstone":0,"pubchem_cid":"54638823","NameAliasMer":"BRD-K82096551","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82110567","pert_iname":"BRD-K82110567","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cc(OC)cc(OC)c1)C[C@]31CN(C1)C(=O)Nc1c(C)noc1C","inchi_key":"JYXKBTOWIVBRMW-VWLOTQADSA-N","NameAliasMer":"BRD-K82110567","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82118272","pert_iname":"BRD-K82118272","canonical_smiles":"Fc1ccccc1-c1ccc(cc1)[C@H]1[C@H]2CN(Cc3ccccc3)C[C@@H]1N2","inchi_key":"YOBJBXSZBMQTLF-UBRQYEGLSA-N","NameAliasMer":"BRD-K82118272","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82118651","pert_iname":"BRD-K82118651","canonical_smiles":"CN(C)Cc1cn(CC[C@@H]2CC[C@@H](NC(=O)Cc3cccnc3)[C@H](CO)O2)nn1","inchi_key":"NKPFHNDONDWVBL-OTWHNJEPSA-N","NameAliasMer":"BRD-K82118651","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82121314","pert_iname":"BRD-K82121314","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCc3ccc4OCOc4c3)O[C@H]2COc2ccc(NC(=O)c3ccccc3F)cc2C1=O","inchi_key":"GPWYEVCXUJXIOI-IDOVBLGQSA-N","NameAliasMer":"BRD-K82121314","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82140622","pert_iname":"BRD-K82140622","canonical_smiles":"Clc1cccc(c1)c2ccc3ncnc(NCc4cccnc4)c3c2","inchi_key":"GFBAXKPFFJYGHZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142056","chembl_id":"CHEMBL1489767","molregno":913651,"PubChem_ID":44142056,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K82140622","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82150563","pert_iname":"BRD-K82150563","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc2[C@@H]3N[C@@H]([C@@H](CO)[C@@H]3Cn2c1=O)C(=O)NCCc1ccccc1","inchi_key":"HHBAGBOVOCHPKM-LJCOXQHRSA-N","NameAliasMer":"BRD-K82150563","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82154894","pert_iname":"BRD-K82154894","canonical_smiles":"CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@@H]12","inchi_key":"WWAGOAOIMIOBRQ-BAHGYDIPSA-N","NameAliasMer":"BRD-K82154894","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82155738","pert_iname":"BRD-K82155738","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"DUWNSMSZAPHBFZ-JTDSTZFVSA-N","NameAliasMer":"BRD-K82155738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82158149","pert_iname":"BRD-K82158149","canonical_smiles":"COc1ccccc1C(=O)N1C[C@H]2[C@H]([C@H](CO)N2C(=O)Nc2ccccc2)c2ccccc12","inchi_key":"CLVZMKYRVQCIMH-WPFOTENUSA-N","NameAliasMer":"BRD-K82158149","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82166043","pert_iname":"BRD-K82166043","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4cccnc4)O[C@H]3CO)c2c1","inchi_key":"HQZJCXNXJWTAKA-IRLNJFMJSA-N","NameAliasMer":"BRD-K82166043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82176569","pert_iname":"BRD-K82176569","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C","inchi_key":"FDHKBRYHKGCIFQ-IEGUWTFLSA-N","NameAliasMer":"BRD-K82176569","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82185908","pert_iname":"BRD-K82185908","canonical_smiles":"CCOc1ccc(CCNC(=O)c2ccc3[nH]ccc3c2)cc1OCC","inchi_key":"DGOOGTSBIJVYRA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138106","NameAliasMer":"BRD-K82185908","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82195532","pert_iname":"BRD-K82195532","canonical_smiles":"CCCC(=O)N1C[C@]2(CN(C2)C(=O)C2CC2)c2c([C@@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"UPZBRRHRCMATBT-IBGZPJMESA-N","NameAliasMer":"BRD-K82195532","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82204596","pert_iname":"BRD-K82204596","canonical_smiles":"COC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)c4ccc5OCOc5c4)cc23)[C@@H](CO)O1","inchi_key":"HFIMGBHSBJMCIP-MFYXDEDASA-N","NameAliasMer":"BRD-K82204596","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82206012","pert_iname":"BRD-K82206012","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](C[C@H](F)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O","inchi_key":"GGQPTOITOZXLBE-QXROXWLYSA-N","is_touchstone":0,"pubchem_cid":"10357822","chembl_id":"CHEMBL1565119","molregno":989003,"PubChem_ID":10357822,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K82206012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82210103","pert_iname":"BRD-K82210103","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C1=O","inchi_key":"WYNCONGFJQZCFS-UAVUOLJFSA-N","NameAliasMer":"BRD-K82210103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82226238","pert_iname":"BRD-K82226238","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","inchi_key":"VVKQUOIOXTWGEY-HSGJQSDISA-N","is_touchstone":0,"pubchem_cid":"44490427","NameAliasMer":"BRD-K82226238","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82230692","pert_iname":"BRD-K82230692","canonical_smiles":"CC(C)(C)NC(=O)N1CCN(CC1)c2ncccc2C(F)(F)F","inchi_key":"BQQXRPSVROFRFL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2741632","chembl_id":"CHEMBL1375616","molregno":799500,"PubChem_ID":2741632,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K82230692","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82234732","pert_iname":"BRD-K82234732","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]2N(Cc2cccc(c2)-c2ccncc2)C1","inchi_key":"VMOCTUISBGPURH-QUMGSSFMSA-N","NameAliasMer":"BRD-K82234732","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82246602","pert_iname":"BRD-K82246602","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4ccc(cc4)c5ccccc5)O[C@H]3CO)c2c1","inchi_key":"BRDKARYWUSDFKE-SSMOCFHSSA-N","NameAliasMer":"BRD-K82246602","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82263627","pert_iname":"BRD-K82263627","canonical_smiles":"C/C=C/c1ccc2c(O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"KDXLDHVMUOGHJB-IVQNNMQUSA-N","is_touchstone":0,"pubchem_cid":"54624431","NameAliasMer":"BRD-K82263627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82276260","pert_iname":"BRD-K82276260","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@H]12)C(=O)Cc1ccccn1","inchi_key":"XSUKZVLFZXUSSS-GTNKKZTPSA-N","NameAliasMer":"BRD-K82276260","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82276852","pert_iname":"BRD-K82276852","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)C3CCOCC3)c3ccccc23)N1C(=O)Nc1ccccc1F","inchi_key":"IJAJLJHCJABWGJ-FDFHNCONSA-N","NameAliasMer":"BRD-K82276852","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82279920","pert_iname":"BRD-K82279920","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)NC(C)C)c1","inchi_key":"AOOMHDUDPOWWMY-CSODHUTKSA-N","NameAliasMer":"BRD-K82279920","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82284120","pert_iname":"BRD-K82284120","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34","inchi_key":"PHBUKTREHITDBU-MUUNGVPUSA-N","NameAliasMer":"BRD-K82284120","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82325043","pert_iname":"BRD-K82325043","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2","inchi_key":"KLTTUROVXNDFDZ-DFQSSKMNSA-N","NameAliasMer":"BRD-K82325043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82326223","pert_iname":"BRD-K82326223","canonical_smiles":"CCCN(CC#C)[C@H]1CCc2cccc(O)c2C1","inchi_key":"SSPSAQSJBSXUBI-AWEZNQCLSA-N","is_touchstone":0,"pubchem_cid":"73707582","NameAliasMer":"BRD-K82326223","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82328933","pert_iname":"BRD-K82328933","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1","inchi_key":"JTCZGLOUSBJUER-GSHUGGBRSA-N","NameAliasMer":"BRD-K82328933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82332258","pert_iname":"BRD-K82332258","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N(CC2CCOCC2)[C@@H]1C(=O)NCC1CC1","inchi_key":"QQHZYPMPDOLVNZ-LJCOXQHRSA-N","NameAliasMer":"BRD-K82332258","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82335556","pert_iname":"BRD-K82335556","canonical_smiles":"COc1ccc(C[C@H]2CCc3cnnn3COC[C@@H](Cc3ccccc3)NC2=O)cc1","inchi_key":"ZTXIXZGWFUPFTL-NHCUHLMSSA-N","NameAliasMer":"BRD-K82335556","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82340687","pert_iname":"BRD-K82340687","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)Oc3ncc(C#Cc4ccncc4)cc3C1=O","inchi_key":"NRCNVCSURWCEHF-SWYRRKHMSA-N","is_touchstone":0,"pubchem_cid":"54631054","NameAliasMer":"BRD-K82340687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82364958","pert_iname":"BRD-K82364958","canonical_smiles":"OC[C@H]1N[C@@H](C#N)[C@@H]1c1ccc(cc1)C1=CCCC1","inchi_key":"LOVFADHEILTMJX-XHSDSOJGSA-N","is_touchstone":0,"pubchem_cid":"54650960","NameAliasMer":"BRD-K82364958","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82365559","pert_iname":"BRD-K82365559","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)[C@@H](CO)O1)c5ccccc5","inchi_key":"SUQCIPRCFCPKOO-VULYSIACSA-N","NameAliasMer":"BRD-K82365559","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82781769","pert_iname":"BRD-K82781769","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)C1CCC1","inchi_key":"NXDZZIAGJJMBGZ-CUYJMHBOSA-N","NameAliasMer":"BRD-K82781769","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82794234","pert_iname":"BRD-K82794234","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)[C@@H](CO)O1)c5ccccc5","inchi_key":"SUQCIPRCFCPKOO-KMTUSBKWSA-N","NameAliasMer":"BRD-K82794234","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82815491","pert_iname":"BRD-K82815491","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2","inchi_key":"KLTTUROVXNDFDZ-RLLQIKCJSA-N","NameAliasMer":"BRD-K82815491","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82822203","pert_iname":"BRD-K82822203","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)C2CCC2)CC[C@H]1NS(=O)(=O)Cc1ccccc1","inchi_key":"FGKXCNJDDMNFOM-QRVBRYPASA-N","NameAliasMer":"BRD-K82822203","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82824976","pert_iname":"BRD-K82824976","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)NC(C)C","inchi_key":"XOJAHRJNCMVABE-GUXCAODWSA-N","NameAliasMer":"BRD-K82824976","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82830100","pert_iname":"BRD-K82830100","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCn2cc(nn2)C2CCCCC2)O[C@H]1CO","inchi_key":"HBWIVVUPODMQBV-DXIQSLLYSA-N","NameAliasMer":"BRD-K82830100","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82837433","pert_iname":"BRD-K82837433","canonical_smiles":"Oc1ccccc1C(=O)N/N=C/c2cc(Cl)cc(Cl)c2O","inchi_key":"PMJGWWMIDKKJOA-REZTVBANSA-N","is_touchstone":0,"pubchem_cid":"5386755","NameAliasMer":"BRD-K82837433","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82869745","pert_iname":"BRD-K82869745","canonical_smiles":"CS(=O)(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)c1ccccc1F","inchi_key":"WBKLPYUDVKUXGC-ZWKOTPCHSA-N","NameAliasMer":"BRD-K82869745","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82870050","pert_iname":"BRD-K82870050","canonical_smiles":"CN(C)CC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C11CN(CCC(F)(F)F)C1","inchi_key":"UKUPLVQGLJTKLT-DOTOQJQBSA-N","NameAliasMer":"BRD-K82870050","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82881395","pert_iname":"BRD-K82881395","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2F)Oc3ncc(C#Cc4cccnc4)cc3C1=O","inchi_key":"QUERDMQYNZTGQF-DFIYOIEZSA-N","NameAliasMer":"BRD-K82881395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82882781","pert_iname":"BRD-K82882781","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)S(=O)(=O)c3ccccc3)[C@H](C)CN([C@H](C)CO)C(=O)Cc2c1","inchi_key":"HGWAOVZJNBZMAA-UMEGOILYSA-N","NameAliasMer":"BRD-K82882781","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82886296","pert_iname":"BRD-K82886296","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cccnc1)C[C@]31CCN(CC1)C(=O)CN(C)C","inchi_key":"LLJGYIGREYFTNE-HSZRJFAPSA-N","NameAliasMer":"BRD-K82886296","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82903423","pert_iname":"BRD-K82903423","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"PPFWZCPDKUHMOP-YREGGQMHSA-N","NameAliasMer":"BRD-K82903423","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82906409","pert_iname":"BRD-K82906409","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)C)OCc2cnnn2CCCC1=O","inchi_key":"KPZGSTQZFNZEDR-OFQRWUPVSA-N","NameAliasMer":"BRD-K82906409","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82909508","pert_iname":"BRD-K82909508","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"JSYMGQYFJZOBEJ-WZOHSFFVSA-N","NameAliasMer":"BRD-K82909508","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82911380","pert_iname":"BRD-K82911380","canonical_smiles":"CS(=O)(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)C1)c1ccc(Br)cc1","inchi_key":"CWJBQADCDQSGJH-DYEKYZERSA-N","NameAliasMer":"BRD-K82911380","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82925070","pert_iname":"BRD-K82925070","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","inchi_key":"JNXYUDJSGYXBCY-QRQLOZEOSA-N","NameAliasMer":"BRD-K82925070","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82927587","pert_iname":"BRD-K82927587","canonical_smiles":"CC(C)NC(=O)N1[C@H](CO)[C@H]2[C@@H]1CNc1ccccc21","inchi_key":"MTJHDTCXBQPDGK-BFHYXJOUSA-N","is_touchstone":0,"pubchem_cid":"54652720","NameAliasMer":"BRD-K82927587","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82933801","pert_iname":"BRD-K82933801","canonical_smiles":"CCS(=O)(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C1=CCCCC1","inchi_key":"QVVZJHNKTFLYRN-QKNQBKEWSA-N","NameAliasMer":"BRD-K82933801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82935485","pert_iname":"BRD-K82935485","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)Cc5ccncc5)cc34)[C@@H](CO)O2","inchi_key":"LVKYMQHIUYSGLY-INZVZTLUSA-N","NameAliasMer":"BRD-K82935485","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82957261","pert_iname":"BRD-K82957261","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc3ncc(cc3C1=O)c4ccccc4F","inchi_key":"YCBIAWRDDHRJGU-YGKZAACZSA-N","NameAliasMer":"BRD-K82957261","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82963710","pert_iname":"BRD-K82963710","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CNc3ccccc23)N1CC1CCOCC1","inchi_key":"QQTYRLGWWFXAQY-GVDBMIGSSA-N","NameAliasMer":"BRD-K82963710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82971022","pert_iname":"BRD-K82971022","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4cc(F)ccc4F)O[C@H]3CO)c2c1","inchi_key":"PTZKUMYBXIPSAJ-DOPDFTPFSA-N","NameAliasMer":"BRD-K82971022","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82971429","pert_iname":"BRD-K82971429","canonical_smiles":"C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(CC=C)c3ccc(cc32)N4CCCCC4=O)[Si](C)(C)F","inchi_key":"KOUFXVQRKAJODH-NAJWIKHUSA-N","is_touchstone":0,"pubchem_cid":"24059344","NameAliasMer":"BRD-K82971429","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82986138","pert_iname":"BRD-K82986138","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","inchi_key":"IKYPBPDRSBKALY-NLJOTIRTSA-N","NameAliasMer":"BRD-K82986138","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82989800","pert_iname":"BRD-K82989800","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34)[C@H](CO)O2","inchi_key":"IQCMSFSSZNINGU-NFSGWUAQSA-N","NameAliasMer":"BRD-K82989800","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82991167","pert_iname":"BRD-K82991167","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@H](NC(=O)Nc2ccc3OCOc3c2)C=C1)c1ccccc1","inchi_key":"UDMIDSQAUXVXMN-YHFKFMBFSA-N","NameAliasMer":"BRD-K82991167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82993704","pert_iname":"BRD-K82993704","canonical_smiles":"CO[C@H](CN(C)Cc1ccc(cc1)-c1ccccn1)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"XSSRKRLNCLGOQF-DQCZWYHMSA-N","NameAliasMer":"BRD-K82993704","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K83003953","pert_iname":"BRD-K83003953","canonical_smiles":"C[C@@H](O)C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)Nc1ccccc1","inchi_key":"ONYAVZAYLWWDRV-RYCFVGSHSA-N","NameAliasMer":"BRD-K83003953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83007718","pert_iname":"BRD-K83007718","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O","inchi_key":"ZUCJYVPDHBVELS-PIMCHDTMSA-N","is_touchstone":0,"pubchem_cid":"54616971","NameAliasMer":"BRD-K83007718","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83016905","pert_iname":"BRD-K83016905","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2OC)O1","inchi_key":"WAKYUTRBASZCGN-HWMZRRJGSA-N","NameAliasMer":"BRD-K83016905","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83025131","pert_iname":"BRD-K83025131","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34","inchi_key":"SGAJFFANPLXWDT-CLKGCZJISA-N","NameAliasMer":"BRD-K83025131","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83030741","pert_iname":"BRD-K83030741","canonical_smiles":"COc1ccccc1NC(=O)N(C)C[C@@H]2OCc3ccccc3-c4ccccc4C(=O)N(C[C@H]2C)[C@H](C)CO","inchi_key":"ONXKQUJAHGZTDG-QLVXXPONSA-N","NameAliasMer":"BRD-K83030741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83033340","pert_iname":"BRD-K83033340","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccsc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"XFTZCOPLMXQWPM-ISCCLHIJSA-N","NameAliasMer":"BRD-K83033340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83045795","pert_iname":"BRD-K83045795","canonical_smiles":"CCC(=O)N1CC2(C1)[C@H]([C@@H](CO)N2S(C)(=O)=O)c1ccc(cc1)C=CC","inchi_key":"XJAHBTLOJHBYDS-QIMDTJCCSA-N","NameAliasMer":"BRD-K83045795","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K83058591","pert_iname":"BRD-K83058591","canonical_smiles":"CCC(=O)N1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]12)C(=O)N(C)C","inchi_key":"OMUHXYIQFYOIMG-PZBISTMVSA-N","NameAliasMer":"BRD-K83058591","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83068825","pert_iname":"BRD-K83068825","canonical_smiles":"C[N+](C)(C)CCc1c[nH]cn1","inchi_key":"SRANXDVUQSKKNX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"71351736","NameAliasMer":"BRD-K83068825","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83072410","pert_iname":"BRD-K83072410","canonical_smiles":"OC[C@H]1O[C@H](C=C[C@@H]1NC(=O)Cc1cccnc1)CC(=O)Nc1ccccc1","inchi_key":"XLYDKAUYLYXOHP-CEXWTWQISA-N","is_touchstone":0,"pubchem_cid":"54638784","NameAliasMer":"BRD-K83072410","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83077741","pert_iname":"BRD-K83077741","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@@H]([C@H]1C(=O)N1CCCCC1)N2Cc1cocn1","inchi_key":"PJVBFVCJEZYLHS-BEKAIBRUSA-N","NameAliasMer":"BRD-K83077741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83082136","pert_iname":"BRD-K83082136","canonical_smiles":"COc1ccccc1c2ccc3c(O[C@@H](CN(C)C(=O)c4cccnc4)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c2","inchi_key":"ZKVMCHGVVVSISB-DYLHXGEVSA-N","NameAliasMer":"BRD-K83082136","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83095440","pert_iname":"BRD-K83095440","canonical_smiles":"COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)O[C@H]2CO)c1","inchi_key":"HIZAXMBYTZOIAT-NXCFDTQHSA-N","NameAliasMer":"BRD-K83095440","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K83121797","pert_iname":"BRD-K83121797","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C[C@H]1C)S(=O)(=O)CC(F)(F)F","inchi_key":"VQJJHIQYBNZNQX-HBUWYVDXSA-N","NameAliasMer":"BRD-K83121797","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83132555","pert_iname":"BRD-K83132555","canonical_smiles":"COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1","inchi_key":"GXFSXISHSMAVNQ-AKHDSKFASA-N","NameAliasMer":"BRD-K83132555","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83147038","pert_iname":"BRD-K83147038","canonical_smiles":"CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c3c(C(=O)N(C[C@H]1C)[C@H](C)CO)n(C)c4ccccc34","inchi_key":"QLIZXZIZGKFZES-LOYIFYEOSA-N","NameAliasMer":"BRD-K83147038","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83151319","pert_iname":"BRD-K83151319","canonical_smiles":"Oc1ccc(-c2csc(Nc3ccc4OCOc4c3)n2)c(O)c1","inchi_key":"UUPNXRQGWXFBRW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"42626479","chembl_id":"CHEMBL1718699","molregno":1099430,"PubChem_ID":42626479,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K83151319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83155387","pert_iname":"BRD-K83155387","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"RSLDQNPUEWIABH-WWORJOIISA-N","is_touchstone":0,"pubchem_cid":"54619510","NameAliasMer":"BRD-K83155387","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83157442","pert_iname":"BRD-K83157442","canonical_smiles":"CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]1N2C(=O)NC1CCCC1","inchi_key":"IOQXCYVHGHXSII-PBASOCQRSA-N","NameAliasMer":"BRD-K83157442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83161876","pert_iname":"BRD-K83161876","canonical_smiles":"CCN1c2ccccc2Sc2ccc(Cl)cc12","inchi_key":"TVZLEZONTCUEIW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"12351242","NameAliasMer":"BRD-K83161876","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83183082","pert_iname":"BRD-K83183082","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@@H]2N1C(=O)C1CCCC1","inchi_key":"SPQKGDIXEATJCL-SYWGRWHUSA-N","NameAliasMer":"BRD-K83183082","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83194053","pert_iname":"BRD-K83194053","canonical_smiles":"Oc1ccc(CCNc2ncnc3ccc(Cl)cc23)cc1","inchi_key":"MZQYEXKXFXQJMD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"23631972","chembl_id":"CHEMBL493153","molregno":477737,"PubChem_ID":23631972,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K83194053","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83213280","pert_iname":"BRD-K83213280","canonical_smiles":"Brc1ccc2N=C3CCCN3Cc2c1","inchi_key":"IXRIYMMZXPUXNJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"928277","chembl_id":"CHEMBL1333597","molregno":757481,"PubChem_ID":928277,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K83213280","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83216232","pert_iname":"BRD-K83216232","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC1=O","inchi_key":"DDZZKLXHTCIGTN-SEXOINJZSA-N","NameAliasMer":"BRD-K83216232","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83216866","pert_iname":"BRD-K83216866","canonical_smiles":"C(C1CCOCC1)N1[C@H]2CNC[C@@H]1[C@@H]2c1ccc(C=Cc2ccccc2)cc1","inchi_key":"ZHKFWAMRWOZXNK-SOTXCSMQSA-N","is_touchstone":0,"pubchem_cid":"60185204","NameAliasMer":"BRD-K83216866","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83241810","pert_iname":"BRD-K83241810","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(c2)C(=O)O)Oc3cc(C#CCC4CCCC4)ccc3S1(=O)=O","inchi_key":"DKZVPIDPIJUHTD-AFKLWXAFSA-N","NameAliasMer":"BRD-K83241810","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83242582","pert_iname":"BRD-K83242582","canonical_smiles":"COc1cccc(c1)-c1ccc2N[C@@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)c1ccc(F)cc1","inchi_key":"SNXJRGXCCHJEEZ-IEZKXTBUSA-N","NameAliasMer":"BRD-K83242582","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83251511","pert_iname":"BRD-K83251511","canonical_smiles":"CCCNC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3cccnc3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","inchi_key":"CHKBOEGZXMMFCS-OHUGHZGNSA-N","NameAliasMer":"BRD-K83251511","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83266926","pert_iname":"BRD-K83266926","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"XOTAGUVNSWBDBY-UNVFRBQDSA-N","NameAliasMer":"BRD-K83266926","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83301268","pert_iname":"BRD-K83301268","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCc3ccccc3C2)C[C@@H]4[C@H]1Oc5ccc(NC(=O)c6cccnc6)cc45","inchi_key":"AAXDVORIQTTZBB-SFNAGVRGSA-N","NameAliasMer":"BRD-K83301268","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83311395","pert_iname":"BRD-K83311395","canonical_smiles":"CO[C@@H](C(=O)N(C)C[C@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@@H]1C)[C@@H](C)CO)c4ccccc4","inchi_key":"DVGPQCDULGSEFB-QWTJTPASSA-N","NameAliasMer":"BRD-K83311395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83311737","pert_iname":"BRD-K83311737","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2Cc1ccc2OCOc2c1)-c1cccc(c1)C#N","inchi_key":"XYLNJKDQZFYWCE-SSEPRJSISA-N","NameAliasMer":"BRD-K83311737","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83315952","pert_iname":"BRD-K83315952","canonical_smiles":"OC[C@H]1[C@H]([C@@H](CNCC2CCC2)N1CC1CC1)c1ccccc1","inchi_key":"AUUWENATWORZMB-AABGKKOBSA-N","NameAliasMer":"BRD-K83315952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83316435","pert_iname":"BRD-K83316435","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]2N(C1)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"OYWFTBBPJYKOAT-FQUZAXHOSA-N","is_touchstone":0,"pubchem_cid":"54658138","NameAliasMer":"BRD-K83316435","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83322422","pert_iname":"BRD-K83322422","canonical_smiles":"COC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2F)[C@H](CO)O1","inchi_key":"OBZPPVVKYJWSJI-WXHSDQCUSA-N","NameAliasMer":"BRD-K83322422","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83325143","pert_iname":"BRD-K83325143","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2cnccn2)CC[C@H]1NC(=O)c1ccc2OCOc2c1","inchi_key":"OAEJMSHQDKFBTQ-CLCXKQKWSA-N","NameAliasMer":"BRD-K83325143","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83335786","pert_iname":"BRD-K83335786","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)N[C@@H](C)c2ccccc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"WVFRUYXRTWIHMU-OSYMNAPVSA-N","NameAliasMer":"BRD-K83335786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83341069","pert_iname":"BRD-K83341069","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)NCc3cccc(F)c3)CC[C@H]2N(C1)C(=O)c1ccncc1","inchi_key":"VWRSVZSWDSMGOW-CBPXPLCBSA-N","NameAliasMer":"BRD-K83341069","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83344091","pert_iname":"BRD-K83344091","canonical_smiles":"COc1ccc(C#Cc2cnc3O[C@H](CN(C)C(=O)CC4CC4)[C@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1","inchi_key":"DPWYORMJDFEMPA-BVFVYWQFSA-N","NameAliasMer":"BRD-K83344091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83355732","pert_iname":"BRD-K83355732","canonical_smiles":"CCOc1cc(CO)c(Br)cc1OCC(=O)O","inchi_key":"HXTJKFGWUCMBNE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"894165","chembl_id":"CHEMBL1444335","molregno":868219,"PubChem_ID":894165,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K83355732","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83365001","pert_iname":"BRD-K83365001","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]2COc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O","inchi_key":"KPGMTKVYFCJESC-KHGZIGHDSA-N","NameAliasMer":"BRD-K83365001","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83365102","pert_iname":"BRD-K83365102","canonical_smiles":"CN(C)CC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C11CN(Cc2cc(F)ccc2F)C1","inchi_key":"LAHXHGTTXREXQF-RBBKRZOGSA-N","NameAliasMer":"BRD-K83365102","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83369119","pert_iname":"BRD-K83369119","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"CFEPXBTYRQWTEY-YYDVJCTNSA-N","NameAliasMer":"BRD-K83369119","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83385358","pert_iname":"BRD-K83385358","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)c4ccncc4)cc3CC1=O","inchi_key":"SPNWIHHPPMUGLU-TWUWCHPWSA-N","is_touchstone":0,"pubchem_cid":"54613917","NameAliasMer":"BRD-K83385358","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83388394","pert_iname":"BRD-K83388394","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@H](CO)[C@@H](NC(=O)Cc2ccccn2)C=C1)c1ccccc1","inchi_key":"GWEQQAXOIQTOQH-RZXSNQJFSA-N","NameAliasMer":"BRD-K83388394","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83390709","pert_iname":"BRD-K83390709","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)N3CCN(CC3)c3ccccc3)CC[C@@H]2N(C1)C(=O)c1cnccn1","inchi_key":"LCHNJAZNAXXEPD-AWAHEQQVSA-N","NameAliasMer":"BRD-K83390709","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83391808","pert_iname":"BRD-K83391808","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1","inchi_key":"JLPSQBARJGYMKN-IDPBPBMLSA-N","NameAliasMer":"BRD-K83391808","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83395537","pert_iname":"BRD-K83395537","canonical_smiles":"CCC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C11CN(Cc2ccccc2Cl)C1","inchi_key":"IFCFYBSWSRJDGI-PZJWPPBQSA-N","NameAliasMer":"BRD-K83395537","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83397037","pert_iname":"BRD-K83397037","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)NC[C@H]1C","inchi_key":"BTAIGOZCFZRKBT-ZMPRRUGASA-N","NameAliasMer":"BRD-K83397037","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83399162","pert_iname":"BRD-K83399162","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3CC(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","inchi_key":"FCJPELNAJUOLHS-ISTJGCCRSA-N","NameAliasMer":"BRD-K83399162","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83400219","pert_iname":"BRD-K83400219","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)-c2ccccc2)CC[C@@H]1NC(=O)Cc1ccccn1","inchi_key":"HKZRXKNGDCOEMV-URVUXULASA-N","NameAliasMer":"BRD-K83400219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83407176","pert_iname":"BRD-K83407176","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)C=C[C@@H]1NC(=O)c1ccncc1","inchi_key":"BQXPJFPCKYJDQK-FDFHNCONSA-N","NameAliasMer":"BRD-K83407176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83414957","pert_iname":"BRD-K83414957","canonical_smiles":"Fc1ccc(CN2[C@H]3CNC[C@@H]2[C@@H]3c2ccc(cc2)-c2ccccc2)cc1","inchi_key":"LOASXRAPWWMBQD-UBRQYEGLSA-N","NameAliasMer":"BRD-K83414957","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83426111","pert_iname":"BRD-K83426111","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2OC[C@H](C)NC[C@@H]1C","inchi_key":"ITUDOLAPOXZKHG-BSRJHKFKSA-N","NameAliasMer":"BRD-K83426111","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83426260","pert_iname":"BRD-K83426260","canonical_smiles":"COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1","inchi_key":"CUJGJHGFROPBKV-KIFXHHALSA-N","NameAliasMer":"BRD-K83426260","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83431831","pert_iname":"BRD-K83431831","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O","inchi_key":"ZUCJYVPDHBVELS-DXCNDIKUSA-N","is_touchstone":0,"pubchem_cid":"44617409","NameAliasMer":"BRD-K83431831","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83435763","pert_iname":"BRD-K83435763","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccncc2)Oc3ncc(cc3C1=O)c4ccc(cc4)C(=O)N(C)C","inchi_key":"XRFBPINVKMLPSW-DYLHXGEVSA-N","NameAliasMer":"BRD-K83435763","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83437201","pert_iname":"BRD-K83437201","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCc3cnnn3CCCC1=O","inchi_key":"YDFSFENEUSKTIZ-UEXGIBASSA-N","NameAliasMer":"BRD-K83437201","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83441480","pert_iname":"BRD-K83441480","canonical_smiles":"CCC(=O)N1[C@H](CO)[C@H]2[C@@H]1CN(c1ccccc21)S(=O)(=O)c1ccccc1C","inchi_key":"JZJDAFMFJLEAEU-WAOWUJCRSA-N","NameAliasMer":"BRD-K83441480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83443720","pert_iname":"BRD-K83443720","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)C[C@]31CCN(CC1)S(=O)(=O)c1cn(C)cn1","inchi_key":"RYBVUVRUGVCQGA-GOSISDBHSA-N","NameAliasMer":"BRD-K83443720","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83448282","pert_iname":"BRD-K83448282","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(ccc1N(C)[C@@H]2CO)C#Cc1ccccc1OC","inchi_key":"SBBMQKYVSIQUBM-HWUUJZMBSA-N","NameAliasMer":"BRD-K83448282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83448671","pert_iname":"BRD-K83448671","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"YYAGCQUXHYGTOT-YDXRHMNESA-N","NameAliasMer":"BRD-K83448671","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83456424","pert_iname":"BRD-K83456424","canonical_smiles":"COc1ccccc1NC(=O)N(C)C[C@@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@@H](C)CO)nn3","inchi_key":"ZODITPIVHHGZAH-SPEDKVCISA-N","NameAliasMer":"BRD-K83456424","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83466397","pert_iname":"BRD-K83466397","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1ccccn1","inchi_key":"PXGCQOQEEDCUOW-ZDXQCDESSA-N","NameAliasMer":"BRD-K83466397","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83468907","pert_iname":"BRD-K83468907","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"PCQGWFREXHAZIT-RZIGYZOXSA-N","NameAliasMer":"BRD-K83468907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83473338","pert_iname":"BRD-K83473338","canonical_smiles":"OC[C@@H]1[C@H]([C@H](C#N)N1C(=O)C1CCOCC1)c1ccc(cc1)C1=CCCC1","inchi_key":"RYSHWXRXFKBMCF-HBMCJLEFSA-N","NameAliasMer":"BRD-K83473338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83477078","pert_iname":"BRD-K83477078","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N([C@@H]1C(=O)NCCc1ccncc1)C(=O)C1CC1","inchi_key":"OYSHQHUZVWGKJD-LJCOXQHRSA-N","NameAliasMer":"BRD-K83477078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83481956","pert_iname":"BRD-K83481956","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N(C[C@@H]2C)[C@H](C)CO","inchi_key":"QVFRXOMYJDWMPT-SVMVAKDDSA-N","NameAliasMer":"BRD-K83481956","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83486374","pert_iname":"BRD-K83486374","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cc(F)ccc2F)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5cccnc5)cc34","inchi_key":"MRHMXTIRULDPKA-ZHRNDHIYSA-N","NameAliasMer":"BRD-K83486374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83491689","pert_iname":"BRD-K83491689","canonical_smiles":"CN1[C@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)C1=CCCCC1)C(=O)C1CCCC1","inchi_key":"ZEXPUDQWFJLGCR-ZTCOLXNVSA-N","NameAliasMer":"BRD-K83491689","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83493571","pert_iname":"BRD-K83493571","canonical_smiles":"C[C@@H]1CC(=O)NN=C1c1ccc(I)cc1","inchi_key":"XWOMTTOIGDQNSS-SSDOTTSWSA-N","is_touchstone":0,"pubchem_cid":"71576757","NameAliasMer":"BRD-K83493571","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83494171","pert_iname":"BRD-K83494171","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)C1CCC1","inchi_key":"NXDZZIAGJJMBGZ-ARNLJNQMSA-N","NameAliasMer":"BRD-K83494171","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83498497","pert_iname":"BRD-K83498497","canonical_smiles":"CCCN(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO)c3cccc(C#N)c3","inchi_key":"MVMICABGPKVLSI-YDIMBITNSA-N","is_touchstone":0,"pubchem_cid":"54626419","NameAliasMer":"BRD-K83498497","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83507699","pert_iname":"BRD-K83507699","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CCCCN12)C(=O)Nc1cccc(F)c1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"DPVYQVLSTSPGBR-OZNIXHKMSA-N","NameAliasMer":"BRD-K83507699","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83509924","pert_iname":"BRD-K83509924","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O","inchi_key":"YRAOJEGTHQJVGH-VVEDBRRQSA-N","is_touchstone":0,"pubchem_cid":"44491495","NameAliasMer":"BRD-K83509924","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83518844","pert_iname":"BRD-K83518844","canonical_smiles":"OC[C@H]1N(C(=O)c2cccnc2)C2(CN(C(=O)Cc3ccccn3)C2)[C@@H]1c1ccccc1","inchi_key":"WYNVVLFFXKOHGG-FYYLOGMGSA-N","NameAliasMer":"BRD-K83518844","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83522452","pert_iname":"BRD-K83522452","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)C(=O)c1cnccn1","inchi_key":"IETFXVATRVQQOP-JKHIJQBDSA-N","NameAliasMer":"BRD-K83522452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83529035","pert_iname":"BRD-K83529035","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1C(=O)CC1CC1","inchi_key":"GLQBIINCSVPTPJ-HXHBTQRASA-N","NameAliasMer":"BRD-K83529035","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83533725","pert_iname":"BRD-K83533725","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)CCN4CCOCC4)cc3CC1=O","inchi_key":"ZUUUVKJMPUIRPC-LXWOLXCRSA-N","NameAliasMer":"BRD-K83533725","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83541009","pert_iname":"BRD-K83541009","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO","inchi_key":"SFUGSXPFEQWGAS-HSFWNXDSSA-N","NameAliasMer":"BRD-K83541009","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83544582","pert_iname":"BRD-K83544582","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)Cc5ccncc5)cc34)[C@H](CO)O2","inchi_key":"LVKYMQHIUYSGLY-OXPRRSNCSA-N","NameAliasMer":"BRD-K83544582","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83546471","pert_iname":"BRD-K83546471","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)C=C[C@@H]1NC(=O)c1ccncc1","inchi_key":"BQXPJFPCKYJDQK-FKBYEOEOSA-N","NameAliasMer":"BRD-K83546471","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83547636","pert_iname":"BRD-K83547636","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c4c(C(=O)N(C[C@@H]2C)[C@H](C)CO)n(C)c5ccccc45","inchi_key":"VHDWJFVGOVHSLC-CTWZREHQSA-N","NameAliasMer":"BRD-K83547636","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83548510","pert_iname":"BRD-K83548510","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc3ccc(cc3C1=O)N(C)C","inchi_key":"ZQLCRBSTGDSWQO-CMSZEEODSA-N","is_touchstone":0,"pubchem_cid":"44494388","NameAliasMer":"BRD-K83548510","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83549059","pert_iname":"BRD-K83549059","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"AAENOGRDWGDRJO-CZBREUMFSA-N","NameAliasMer":"BRD-K83549059","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83567669","pert_iname":"BRD-K83567669","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2","inchi_key":"HLSMAPUQSFTYPM-RGIVZKHGSA-N","NameAliasMer":"BRD-K83567669","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83577967","pert_iname":"BRD-K83577967","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)c3ccncc3)c3ccccc23)N1Cc1ccccc1F","inchi_key":"DIEPUCPGCIJAKU-YTFSRNRJSA-N","NameAliasMer":"BRD-K83577967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83589469","pert_iname":"BRD-K83589469","canonical_smiles":"CC(=O)c1ccc(cc1)N2CCN(CC2)S(=O)(=O)c3ccc4NC(=O)Cc4c3","inchi_key":"IOWHNNUEAIMNRP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"20969430","chembl_id":"CHEMBL1603014","molregno":1026898,"PubChem_ID":20969430,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K83589469","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83600073","pert_iname":"BRD-K83600073","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1","inchi_key":"JLPSQBARJGYMKN-SQBLYHGDSA-N","NameAliasMer":"BRD-K83600073","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83601549","pert_iname":"BRD-K83601549","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3CC1=O","inchi_key":"VLABVJXETLVVIO-BXOOBUKZSA-N","is_touchstone":0,"pubchem_cid":"44616428","chembl_id":"CHEMBL2361244","molregno":1538433,"PubChem_ID":44616428,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K83601549","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83620070","pert_iname":"BRD-K83620070","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccccc1F","inchi_key":"QUGGTUJVTWBVOW-HYFFOGBASA-N","NameAliasMer":"BRD-K83620070","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83620635","pert_iname":"BRD-K83620635","canonical_smiles":"CN(C)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)N1CCN(CC1)c1cccc(C)c1C","inchi_key":"KFPUJRPTEYGPLI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"16273006","chembl_id":"CHEMBL1715363","molregno":1096094,"PubChem_ID":16273006,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K83620635","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83625314","pert_iname":"BRD-K83625314","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)Cc1ccccn1","inchi_key":"XSUKZVLFZXUSSS-NSVAZKTRSA-N","NameAliasMer":"BRD-K83625314","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83631404","pert_iname":"BRD-K83631404","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc3cc(C#CCN(C)C)ccc3S1(=O)=O","inchi_key":"MNWVVWQDNRNIMM-RNHFSVANSA-N","is_touchstone":0,"pubchem_cid":"54618692","NameAliasMer":"BRD-K83631404","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83644384","pert_iname":"BRD-K83644384","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)C5CCC5)cc34)[C@@H](CO)O2)cc1","inchi_key":"QQFSWHWRRZLIPD-FWSIMYTDSA-N","NameAliasMer":"BRD-K83644384","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83654676","pert_iname":"BRD-K83654676","canonical_smiles":"CC(C)c1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)c5cnccn5)cc4C(=O)N3C)O2)c1","inchi_key":"RRAKYIDNKDNDJG-BUALBWRZSA-N","NameAliasMer":"BRD-K83654676","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83670234","pert_iname":"BRD-K83670234","canonical_smiles":"Cn1c2ccccc2c(OCCCC(=O)Nc2cc(ccn2)-c2ccncc2)cc1=O","inchi_key":"FECDNNKZAXOAIW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46907618","NameAliasMer":"BRD-K83670234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83675132","pert_iname":"BRD-K83675132","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1cccnc1)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1","inchi_key":"OXCAKDYULKMTMJ-AECJBDNTSA-N","NameAliasMer":"BRD-K83675132","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83691318","pert_iname":"BRD-K83691318","canonical_smiles":"c1ccc2[nH]c(nc2c1)c3nc4ccccc4s3","inchi_key":"IIBOKVBFKUNLNA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"373878","chembl_id":"CHEMBL4083841","molregno":2223752,"PubChem_ID":373878,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K83691318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83694683","pert_iname":"BRD-K83694683","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccc(cc3)-c3ccccn3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"DHPIXDXHWYRYQT-MKGJDZFWSA-N","is_touchstone":0,"pubchem_cid":"54631469","chembl_id":"CHEMBL2143628","molregno":1415579,"PubChem_ID":54631469,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K83694683","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83705009","pert_iname":"BRD-K83705009","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N(C(C)=O)C11CN(C1)C(=O)c1ccc(F)cc1","inchi_key":"UMQKOXBCRQKPPG-DTDVHRGSSA-N","NameAliasMer":"BRD-K83705009","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83712984","pert_iname":"BRD-K83712984","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)Oc3ncc(/C=C/c4ccccc4)cc3C1=O","inchi_key":"FQANFRRZYSNNGV-DXHIJWHGSA-N","NameAliasMer":"BRD-K83712984","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83718139","pert_iname":"BRD-K83718139","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2CC1=O","inchi_key":"HZSXZCOBWRAVOF-HKARXFIJSA-N","NameAliasMer":"BRD-K83718139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83720640","pert_iname":"BRD-K83720640","canonical_smiles":"OC[C@@H]1[C@@H]([C@H](C#N)N1C(=O)c1ccccn1)c1ccc(cc1)C1=CCCCC1","inchi_key":"VZJYGGMRAJVGFO-BHDDXSALSA-N","is_touchstone":0,"pubchem_cid":"54651043","NameAliasMer":"BRD-K83720640","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83725960","pert_iname":"BRD-K83725960","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3ccc(NC(=O)C4CC4)cc3CC1=O","inchi_key":"HSZCUBFTTZDVGX-QSAFDGGLSA-N","NameAliasMer":"BRD-K83725960","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83726109","pert_iname":"BRD-K83726109","canonical_smiles":"COc1ccccc1-c1ccc2N[C@H](CO)[C@H]3CCN([C@H]3c2c1)S(=O)(=O)c1cccc(F)c1","inchi_key":"VCVPLNABYDCRRJ-QFZRFWILSA-N","NameAliasMer":"BRD-K83726109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83726357","pert_iname":"BRD-K83726357","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1","inchi_key":"WOMWNJCZYVCUPK-NMVJMZGASA-N","NameAliasMer":"BRD-K83726357","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83727172","pert_iname":"BRD-K83727172","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N[C@H]1CNS(=O)(=O)c1ccccc1","inchi_key":"GQSHJUMLNLRKMB-GBMSMPDTSA-N","is_touchstone":0,"pubchem_cid":"54651216","NameAliasMer":"BRD-K83727172","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83732250","pert_iname":"BRD-K83732250","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C1=O","inchi_key":"XBRFDDKQYVGLRM-ORVIQXKCSA-N","is_touchstone":0,"pubchem_cid":"44487031","NameAliasMer":"BRD-K83732250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83744912","pert_iname":"BRD-K83744912","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]2N1C(=O)c1cnccn1","inchi_key":"PJQVGEWXXVLMPO-FTIBCMOBSA-N","NameAliasMer":"BRD-K83744912","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83745732","pert_iname":"BRD-K83745732","canonical_smiles":"C[C@H](NC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)NC4CCCCC4)cc23)[C@@H](CO)O1)c5ccccc5","inchi_key":"CGDALBMFLMENHX-PHOYKXCNSA-N","NameAliasMer":"BRD-K83745732","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83754856","pert_iname":"BRD-K83754856","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@H]1CN(Cc1ccc(F)cc1)CC2=O","inchi_key":"HFXWOQOWUWFQKI-COHNMNMISA-N","NameAliasMer":"BRD-K83754856","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K83785854","pert_iname":"BRD-K83785854","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)Nc1ccc(F)cc1)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"UMFBOOTUKJSJFJ-OYRHQHFDSA-N","NameAliasMer":"BRD-K83785854","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K83826057","pert_iname":"BRD-K83826057","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"BTAIGOZCFZRKBT-WJONJSRFSA-N","NameAliasMer":"BRD-K83826057","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K83831887","pert_iname":"BRD-K83831887","canonical_smiles":"C[C@@H](O)C#Cc1ccc2c(O[C@@H](CN(C)Cc3ccc(cc3)c4ccccc4)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"AXBJPSYRCLUHNL-BHUVWSLTSA-N","NameAliasMer":"BRD-K83831887","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K83836748","pert_iname":"BRD-K83836748","canonical_smiles":"CN(C)CCN1c2ccccc2Sc2ccc(Cl)cc12","inchi_key":"ILROKGAXBGPFAI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"62861","chembl_id":"CHEMBL27194","molregno":36919,"PubChem_ID":62861,"pref_name":"CHOLRPHENETHAZINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K83836748","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83836941","pert_iname":"BRD-K83836941","canonical_smiles":"Clc1ccc(C[C@@H]2CCn3cc(COC[C@@H](NC2=O)c2ccccc2)nn3)cc1","inchi_key":"IVSFOQKCIBTUJX-GHTZIAJQSA-N","NameAliasMer":"BRD-K83836941","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K83859302","pert_iname":"BRD-K83859302","canonical_smiles":"Cc1noc(C)c1NC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]12","inchi_key":"SVQJPVUULHSFBY-CWBXHPNXSA-N","NameAliasMer":"BRD-K83859302","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K83893121","pert_iname":"BRD-K83893121","canonical_smiles":"COc1ccc(cc1)c2cnc3O[C@@H](CN(C)Cc4ccccc4)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2","inchi_key":"HOICHXXLPOYXSK-ISCCLHIJSA-N","is_touchstone":0,"pubchem_cid":"44505681","NameAliasMer":"BRD-K83893121","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83896715","pert_iname":"BRD-K83896715","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C","inchi_key":"VIFLTFBPRKOVBZ-VDWGHMIBSA-N","NameAliasMer":"BRD-K83896715","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K83929831","pert_iname":"BRD-K83929831","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc3c(NS(=O)(=O)c4cccs4)cccc3C1=O","inchi_key":"IMPBBHMDJCWLCX-YTZAWJCFSA-N","is_touchstone":0,"pubchem_cid":"44492440","NameAliasMer":"BRD-K83929831","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K83933044","pert_iname":"BRD-K83933044","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4cc(F)ccc4F)O[C@@H]3CO)c2c1","inchi_key":"PTZKUMYBXIPSAJ-CMJNZLRFSA-N","NameAliasMer":"BRD-K83933044","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K83954980","pert_iname":"BRD-K83954980","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(CC4CCCCC4)CC3)S(C)(=O)=O)n(C)c2c1","inchi_key":"BZTKMVQRNBZKQT-HSZRJFAPSA-N","NameAliasMer":"BRD-K83954980","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83980681","pert_iname":"BRD-K83980681","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccno4)cc3C(=O)N2C)O1","inchi_key":"NHAXNTZRJLBPPG-FZOAFFARSA-N","NameAliasMer":"BRD-K83980681","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83981181","pert_iname":"BRD-K83981181","canonical_smiles":"COCC(=O)N(C[C@H]1[C@@H]([C@H](CO)N1C(=O)NC(C)C)c1ccccc1)C(C)C","inchi_key":"CDHSATIWZFUFBS-BJLQDIEVSA-N","NameAliasMer":"BRD-K83981181","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83982653","pert_iname":"BRD-K83982653","canonical_smiles":"O=C(Cn1cc(CN2[C@@H](COCC2=O)c3ccccc3)nn1)Nc4ccon4","inchi_key":"IERNXHKDDJLPIA-HNNXBMFYSA-N","is_touchstone":0,"pubchem_cid":"23986308","NameAliasMer":"BRD-K83982653","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83998179","pert_iname":"BRD-K83998179","canonical_smiles":"COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC","inchi_key":"CCASMBRFLQRLFT-XDHOZWIPSA-N","is_touchstone":0,"pubchem_cid":"23836178","NameAliasMer":"BRD-K83998179","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83998477","pert_iname":"BRD-K83998477","canonical_smiles":"CCC(=O)N1CC2(C1)[C@H]([C@@H](CO)N2CC1CC1)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"MMVJOWJTRVCHLX-VWNXMTODSA-N","NameAliasMer":"BRD-K83998477","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84003657","pert_iname":"BRD-K84003657","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@@H](C)N(C[C@@H]1C)S(C)(=O)=O","inchi_key":"CRZDWKBDRGRNEI-BXTJHSDWSA-N","NameAliasMer":"BRD-K84003657","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84015265","pert_iname":"BRD-K84015265","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@@H](OC)[C@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"KBGVHZBKJITMSF-HUDOHWAWSA-N","NameAliasMer":"BRD-K84015265","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K84024786","pert_iname":"BRD-K84024786","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)C2CCC2)CC[C@H]1NC(=O)CN1CCOCC1","inchi_key":"CARWJPWJJJMDHW-ZACQAIPSSA-N","is_touchstone":0,"pubchem_cid":"54638871","NameAliasMer":"BRD-K84024786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84039354","pert_iname":"BRD-K84039354","canonical_smiles":"OC[C@@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)Cc1cccnc1)c1ccc(cc1)C1=CCCCC1","inchi_key":"YYSUXJFSBKSHET-ZEVJAHDQSA-N","is_touchstone":0,"pubchem_cid":"60191154","NameAliasMer":"BRD-K84039354","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84047740","pert_iname":"BRD-K84047740","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)Nc6ccccc6F)cc45","inchi_key":"QUTKLMAKSFRFCA-QARCYOLKSA-N","NameAliasMer":"BRD-K84047740","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84061726","pert_iname":"BRD-K84061726","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@@H]2N(CCC(F)(F)F)[C@@H]1C(=O)NCc1ccc(F)cc1","inchi_key":"CPSLJULDKOVODL-FEHORTKBSA-N","NameAliasMer":"BRD-K84061726","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84078621","pert_iname":"BRD-K84078621","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C","inchi_key":"DDFXZAACYDZOLE-KHCICDEESA-N","NameAliasMer":"BRD-K84078621","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84079653","pert_iname":"BRD-K84079653","canonical_smiles":"CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c3c(C(=O)N(C[C@@H]1C)[C@H](C)CO)n(C)c4ccccc34","inchi_key":"QLIZXZIZGKFZES-OREGWCPLSA-N","NameAliasMer":"BRD-K84079653","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84091085","pert_iname":"BRD-K84091085","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","inchi_key":"QYHFPUZBYVVXLB-MVPDCNEZSA-N","is_touchstone":0,"pubchem_cid":"44483944","NameAliasMer":"BRD-K84091085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84098240","pert_iname":"BRD-K84098240","canonical_smiles":"CCCNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)NC4CCCCC4)cc23)[C@H](CO)O1","inchi_key":"ALHQUDNRSCILRO-FTJYFCJYSA-N","NameAliasMer":"BRD-K84098240","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84099887","pert_iname":"BRD-K84099887","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)Nc1ccccc1)c1ccc(cc1)C#CC1CCCCC1","inchi_key":"VRBTUMPNFWEVOL-KLJDGLGGSA-N","NameAliasMer":"BRD-K84099887","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K84103449","pert_iname":"BRD-K84103449","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H]1C)OC","inchi_key":"QUVWWXZLNVGVGD-ZMPRRUGASA-N","NameAliasMer":"BRD-K84103449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84104483","pert_iname":"BRD-K84104483","canonical_smiles":"CO[C@H](C(=O)N(C)C[C@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@H]1C)[C@H](C)CO)c4ccccc4","inchi_key":"DVGPQCDULGSEFB-ALIATHRISA-N","NameAliasMer":"BRD-K84104483","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K84120458","pert_iname":"BRD-K84120458","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc3OCOc3c2)C[C@H]4[C@@H]1Oc5ccc(NC(=O)Nc6ccccc6F)cc45","inchi_key":"QUTKLMAKSFRFCA-NAPMWBMBSA-N","NameAliasMer":"BRD-K84120458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84121492","pert_iname":"BRD-K84121492","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]2N1C(=O)c1cnccn1","inchi_key":"PJQVGEWXXVLMPO-QPAOKJHLSA-N","NameAliasMer":"BRD-K84121492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84121706","pert_iname":"BRD-K84121706","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N(C(=O)CN(C)C)C11CN(C1)C(=O)C1CCC1","inchi_key":"YKXQHXUAVKYQBJ-UUKRRBPYSA-N","NameAliasMer":"BRD-K84121706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84128874","pert_iname":"BRD-K84128874","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"KBNILDCQMNAARZ-DGUDUIIESA-N","NameAliasMer":"BRD-K84128874","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84129690","pert_iname":"BRD-K84129690","canonical_smiles":"OC[C@H]1[C@H]([C@@H]2CN(CC(=O)N12)C(=O)c1cnccn1)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"RBGWWDWZZPGPAM-FUDKSRODSA-N","NameAliasMer":"BRD-K84129690","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84139072","pert_iname":"BRD-K84139072","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C1=O","inchi_key":"VJMXJNGUWGEFKS-INEJIFKHSA-N","NameAliasMer":"BRD-K84139072","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84143894","pert_iname":"BRD-K84143894","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","inchi_key":"ZTKNNPSVJPUDLJ-SESVDKBCSA-N","NameAliasMer":"BRD-K84143894","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84145110","pert_iname":"BRD-K84145110","canonical_smiles":"COc1cccc(c1)-c1ccc2N(C)[C@@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)c1ccc2OCOc2c1","inchi_key":"ZSJKMADIWCANIW-SSEPRJSISA-N","NameAliasMer":"BRD-K84145110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84157702","pert_iname":"BRD-K84157702","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)N(C)C","inchi_key":"KNZOATPLJIEOET-YGWSKSRPSA-N","NameAliasMer":"BRD-K84157702","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84168393","pert_iname":"BRD-K84168393","canonical_smiles":"CCCC#Cc1ccc2N(C)[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)CC1CC1","inchi_key":"DDVCNBZGLIPIBQ-ZEYPLWLESA-N","NameAliasMer":"BRD-K84168393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84195635","pert_iname":"BRD-K84195635","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(O)=O)O[C@H]2COc2ccc(NC(=O)c3cccc(c3)C(F)(F)F)cc2C1=O","inchi_key":"MPULVBUDJGIXBK-HQRMLTQVSA-N","NameAliasMer":"BRD-K84195635","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84195984","pert_iname":"BRD-K84195984","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCn2cc(nn2)-c2cccnc2)O[C@@H]1CO","inchi_key":"AGCDJJGGWAFKHW-KAGYGMCKSA-N","NameAliasMer":"BRD-K84195984","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84203638","pert_iname":"BRD-K84203638","canonical_smiles":"Cc1ccnc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1","inchi_key":"KRZBWKRPRKNWHY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3237904","chembl_id":"CHEMBL1420829","molregno":844713,"PubChem_ID":3237904,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K84203638","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84210283","pert_iname":"BRD-K84210283","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"WWIWLTDSUPVNED-GSHUGGBRSA-N","NameAliasMer":"BRD-K84210283","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84218095","pert_iname":"BRD-K84218095","canonical_smiles":"O[C@@H]1CN[C@H]2CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H]2COC1","inchi_key":"WSFSIZCPNKDEIH-LTIDMASMSA-N","NameAliasMer":"BRD-K84218095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84233319","pert_iname":"BRD-K84233319","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@H](OC)[C@@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"KKWAEGUSNQIREC-QOVBHOHNSA-N","NameAliasMer":"BRD-K84233319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84238725","pert_iname":"BRD-K84238725","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)[C@@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-QKINTPNGSA-N","NameAliasMer":"BRD-K84238725","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84239628","pert_iname":"BRD-K84239628","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccncc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)NC5CCCC5)cc34","inchi_key":"CSQKNNUUWCECGY-RIPRBREISA-N","NameAliasMer":"BRD-K84239628","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84240784","pert_iname":"BRD-K84240784","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CC2CCOCC2)O1","inchi_key":"MTMISLSQWFYTRE-NCYKPQTJSA-N","NameAliasMer":"BRD-K84240784","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84244541","pert_iname":"BRD-K84244541","canonical_smiles":"CCCN(C)C[C@@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)c3cccnc3","inchi_key":"BPESNTJMOWBTKP-LZJOCLMNSA-N","is_touchstone":0,"pubchem_cid":"54624615","NameAliasMer":"BRD-K84244541","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84245233","pert_iname":"BRD-K84245233","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCc3ccc(cc3)-c3ccccc3)O[C@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"DRCDGYYITPZHEH-VUSUJWAUSA-N","is_touchstone":0,"pubchem_cid":"54654203","NameAliasMer":"BRD-K84245233","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84252391","pert_iname":"BRD-K84252391","canonical_smiles":"C[C@@H](N)Cc1cccc(c1)C(F)(F)F","inchi_key":"MLBHFBKZUPLWBD-SSDOTTSWSA-N","is_touchstone":0,"pubchem_cid":"12895728","chembl_id":"CHEMBL250881","molregno":421129,"PubChem_ID":12895728,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K84252391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84260700","pert_iname":"BRD-K84260700","canonical_smiles":"CCCNC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"LKDAMHONCJEZRZ-DVOMOZLQSA-N","NameAliasMer":"BRD-K84260700","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84271926","pert_iname":"BRD-K84271926","canonical_smiles":"CCCNC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"LKDAMHONCJEZRZ-WOSRLPQWSA-N","NameAliasMer":"BRD-K84271926","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84276102","pert_iname":"BRD-K84276102","canonical_smiles":"CCC(=O)N1CC[C@@]2(CC1)CN([C@H](CO)c1[nH]c3cc(OC)ccc3c21)S(=O)(=O)c1ccccc1","inchi_key":"HARLTPKAQNPILR-JOCHJYFZSA-N","NameAliasMer":"BRD-K84276102","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84277608","pert_iname":"BRD-K84277608","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2C)OCc3cn(CCCC1=O)nn3","inchi_key":"BGKHIKCFNCIYGU-DYXWJJEUSA-N","NameAliasMer":"BRD-K84277608","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84284503","pert_iname":"BRD-K84284503","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCc2ccccc2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"WERZBRNJFLNQTM-YNXFXDROSA-N","NameAliasMer":"BRD-K84284503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84290569","pert_iname":"BRD-K84290569","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC1=O","inchi_key":"DDZZKLXHTCIGTN-DVHCVUMVSA-N","NameAliasMer":"BRD-K84290569","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84293326","pert_iname":"BRD-K84293326","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","inchi_key":"SWAMQWMVKYBBNH-FYQCMVGJSA-N","NameAliasMer":"BRD-K84293326","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84301121","pert_iname":"BRD-K84301121","canonical_smiles":"CC(C)(C)c1ccc(cc1)-c1noc(CCC(=O)NC2CC2)n1","inchi_key":"XVCFRUVXGHDEOC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"49787124","chembl_id":"CHEMBL1890205","molregno":1230776,"PubChem_ID":49787124,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K84301121","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84306552","pert_iname":"BRD-K84306552","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"WBCPGODJHKXDGU-OSOCVKALSA-N","NameAliasMer":"BRD-K84306552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84307821","pert_iname":"BRD-K84307821","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N(CC2CCOCC2)[C@H]1C(=O)NCC1CC1","inchi_key":"QQHZYPMPDOLVNZ-VHCQPULKSA-N","NameAliasMer":"BRD-K84307821","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84321619","pert_iname":"BRD-K84321619","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2nccs2)C=C[C@@H]1NC(=O)c1cccc(F)c1","inchi_key":"UCAVQNBXNWPRQF-ILXRZTDVSA-N","NameAliasMer":"BRD-K84321619","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84331602","pert_iname":"BRD-K84331602","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H](CNCC2CCC2)N1C(=O)Cc1cccnc1)c1ccccc1","inchi_key":"SGKWCGWZPXXLRV-MQSCRBSSSA-N","NameAliasMer":"BRD-K84331602","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84336022","pert_iname":"BRD-K84336022","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cscn4)cc3C(=O)N2C)O1","inchi_key":"MBWHXZFHLNKYMT-PIPMEXSNSA-N","NameAliasMer":"BRD-K84336022","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84358317","pert_iname":"BRD-K84358317","canonical_smiles":"CC(C)C#Cc1ccc2c(O[C@H](CN(C)C(=O)c3ccncc3)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"YTUJKVHLLCOJEP-YOSAUDMPSA-N","NameAliasMer":"BRD-K84358317","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84368021","pert_iname":"BRD-K84368021","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@@H]2N([C@@H]1C(=O)NCc1ccccc1Cl)C(=O)C1CCOCC1","inchi_key":"FUBLKTUGGJCEAF-JRSMBCBASA-N","NameAliasMer":"BRD-K84368021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84381175","pert_iname":"BRD-K84381175","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N([C@H]1C(O)=O)C(=O)c1ccccn1","inchi_key":"PPTZIPDIUOVGPF-SGLNWRHMSA-N","NameAliasMer":"BRD-K84381175","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84388104","pert_iname":"BRD-K84388104","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c4c(C(=O)N(C[C@H]2C)[C@@H](C)CO)n(C)c5ccccc45","inchi_key":"VHDWJFVGOVHSLC-AFKLWXAFSA-N","NameAliasMer":"BRD-K84388104","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84389640","pert_iname":"BRD-K84389640","canonical_smiles":"Cc1cccc(/N=C/2SCC(=O)N2c3cccc(C)c3)c1","inchi_key":"DJFUIYLGWKSTLM-ZCXUNETKSA-N","NameAliasMer":"BRD-K84389640","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84391460","pert_iname":"BRD-K84391460","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@H]2N(Cc2ccccc2F)C1","inchi_key":"LTCDBOWOUBSGLM-MMKMLUHNSA-N","NameAliasMer":"BRD-K84391460","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84405221","pert_iname":"BRD-K84405221","canonical_smiles":"CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"JAWXPOQCFIAERV-LQWHRVPQSA-N","NameAliasMer":"BRD-K84405221","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84421421","pert_iname":"BRD-K84421421","canonical_smiles":"COc1cccc(c1)C#Cc1ccc2N[C@H](CO)[C@@H]3CCN([C@@H]3c2c1)C(=O)CC1CC1","inchi_key":"HMQLFODRTSGABM-NZJKTDFXSA-N","NameAliasMer":"BRD-K84421421","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84431964","pert_iname":"BRD-K84431964","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CCN(CC3)C(=O)c3ccccc3F)C(=O)Nc3ccc(F)cc3)n(C)c2c1","inchi_key":"PLVQZVARYVUGMH-HHHXNRCGSA-N","NameAliasMer":"BRD-K84431964","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84432438","pert_iname":"BRD-K84432438","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)NC(C)C","inchi_key":"XOJAHRJNCMVABE-YRNRMSPPSA-N","NameAliasMer":"BRD-K84432438","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84443834","pert_iname":"BRD-K84443834","canonical_smiles":"CC(=O)N1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]12)C(=O)Nc1ccccc1","inchi_key":"CIRAGUKJUQGHED-YXPKMTABSA-N","NameAliasMer":"BRD-K84443834","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84447176","pert_iname":"BRD-K84447176","canonical_smiles":"CCCN(C)C[C@@H]1Oc2cc(C#Cc3cccc(OC)c3)ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"BMTZFXAWOLTARL-UZINWLIJSA-N","is_touchstone":0,"pubchem_cid":"54618452","NameAliasMer":"BRD-K84447176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84447616","pert_iname":"BRD-K84447616","canonical_smiles":"CN(C)CC(=O)N1CCCCN2[C@@H](CO)[C@@H]([C@H]2C1)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"ZAHXKZOKOUSJMC-IYQUBAFESA-N","NameAliasMer":"BRD-K84447616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84449870","pert_iname":"BRD-K84449870","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)c3ccc4OCOc4c3)c3ccccc23)N1C(=O)CC1CC1","inchi_key":"JXUIDYBNAPLZHZ-YCRNBWNJSA-N","NameAliasMer":"BRD-K84449870","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84450674","pert_iname":"BRD-K84450674","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4ccc(NC(=O)CCCCCC(=O)Nc5ccccc5N)cc4CC1=O","inchi_key":"VYCOOHAMPRTWAW-KTTQJHDCSA-N","is_touchstone":0,"pubchem_cid":"44507302","NameAliasMer":"BRD-K84450674","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84455184","pert_iname":"BRD-K84455184","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)Nc3nccs3)CC[C@H]2N(Cc2cc(F)cc(F)c2)C1","inchi_key":"HLMLEGKKEQKEEG-MANSERQUSA-N","NameAliasMer":"BRD-K84455184","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K84718005","pert_iname":"BRD-K84718005","canonical_smiles":"CC(C)NC(=O)N[C@H]1C=C[C@@H](CC(=O)NC2Cc3ccccc3C2)O[C@@H]1CO","inchi_key":"PBTCYEHOLZFKGG-GBESFXJTSA-N","NameAliasMer":"BRD-K84718005","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K84733605","pert_iname":"BRD-K84733605","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)N[C@@H](C)c2ccccc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VBARFQGDBKSOKL-CQUCHYGKSA-N","NameAliasMer":"BRD-K84733605","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84738609","pert_iname":"BRD-K84738609","canonical_smiles":"COCC(=O)N1CC2(C1)[C@@H]([C@H](CO)N2C(C)=O)c1ccc(cc1)-c1ccc(C)cc1","inchi_key":"JWPCYRSBUYJDNF-JTHBVZDNSA-N","NameAliasMer":"BRD-K84738609","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84739463","pert_iname":"BRD-K84739463","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1","inchi_key":"WFGAJOALFFTPKS-GSHUGGBRSA-N","NameAliasMer":"BRD-K84739463","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K84770655","pert_iname":"BRD-K84770655","canonical_smiles":"OC[C@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)c1cnccn1)-c1ccccc1F","inchi_key":"NLEDZKFILNNVLY-NPFVIJTESA-N","NameAliasMer":"BRD-K84770655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84787606","pert_iname":"BRD-K84787606","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@H](CO)O1","inchi_key":"ZSBYESKXZOGBOW-YZZRYBLGSA-N","NameAliasMer":"BRD-K84787606","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K84797651","pert_iname":"BRD-K84797651","canonical_smiles":"C[C@@H](O)C#Cc1ccc2c(O[C@@H](CN(C)Cc3ccc(cc3)c4ccccc4)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"AXBJPSYRCLUHNL-FXIKWKPTSA-N","NameAliasMer":"BRD-K84797651","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K84803513","pert_iname":"BRD-K84803513","canonical_smiles":"OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO","inchi_key":"ZJNHBAZEMXVLLT-XMLZZKMWSA-N","is_touchstone":0,"pubchem_cid":"73707341","NameAliasMer":"BRD-K84803513","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K84831408","pert_iname":"BRD-K84831408","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C)C[C@]33CCN(CC3)C(=O)c3cccnc3)n(C)c2c1","inchi_key":"WHBLJRJKMRQIRU-OAQYLSRUSA-N","NameAliasMer":"BRD-K84831408","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K85088178","pert_iname":"BRD-K85088178","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccncn2)CC[C@@H]1NC(=O)c1ccc(F)cc1","inchi_key":"KXCVLZMSFBFHGZ-BZSNNMDCSA-N","NameAliasMer":"BRD-K85088178","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K85144746","pert_iname":"BRD-K85144746","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"JEEWDARUSPNTGW-PDTFHCFTSA-N","NameAliasMer":"BRD-K85144746","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K85616320","pert_iname":"BRD-K85616320","canonical_smiles":"Cc1noc(C)c1NC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]12","inchi_key":"XOXZVIQHUYDNGA-TVFCKZIOSA-N","NameAliasMer":"BRD-K85616320","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K85664836","pert_iname":"BRD-K85664836","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)-c2ccccc2)CC[C@H]1NC(=O)Cc1ccccn1","inchi_key":"HKZRXKNGDCOEMV-SJBKTWHCSA-N","NameAliasMer":"BRD-K85664836","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K85670329","pert_iname":"BRD-K85670329","canonical_smiles":"CC(C)(C)n1ncc2c(=O)n(Cc3ccccc3Br)cnc12","inchi_key":"WGIPEKFXUFWBHH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142108","chembl_id":"CHEMBL1398275","molregno":822159,"PubChem_ID":44142108,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K85670329","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85672685","pert_iname":"BRD-K85672685","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(CC3CCCC3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"VSOIFNIWZGPCNV-RNHFSVANSA-N","NameAliasMer":"BRD-K85672685","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K85698453","pert_iname":"BRD-K85698453","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CCCCN12)C(=O)CN1CCOCC1)c1ccc(Br)cc1","inchi_key":"KXKKPFBBPZKNMX-SVFBPWRDSA-N","NameAliasMer":"BRD-K85698453","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K85721574","pert_iname":"BRD-K85721574","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccn3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"FQDNKYOBJJPTQR-YDIMBITNSA-N","NameAliasMer":"BRD-K85721574","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85724483","pert_iname":"BRD-K85724483","canonical_smiles":"COc1cccc(c1)C(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"ADKYEMYUARXISC-MAARLIENSA-N","NameAliasMer":"BRD-K85724483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85727265","pert_iname":"BRD-K85727265","canonical_smiles":"CCN1[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCCCN1CCOCC1","inchi_key":"VXNMHMGWLBIVRP-VLYJIQRVSA-N","NameAliasMer":"BRD-K85727265","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K85739307","pert_iname":"BRD-K85739307","canonical_smiles":"CO[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"FWFBMTYWKZBKQZ-GSHUGGBRSA-N","NameAliasMer":"BRD-K85739307","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K85751793","pert_iname":"BRD-K85751793","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1CC[C@@]2(CC1)CN(Cc1ccccc1OC)[C@@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"GLVBIXWSAPOEAD-NDEPHWFRSA-N","is_touchstone":0,"pubchem_cid":"60193582","NameAliasMer":"BRD-K85751793","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85763971","pert_iname":"BRD-K85763971","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)C(=O)NC3CCCCC3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"ZJSYKXMVEOUFIY-XLNZFTOWSA-N","NameAliasMer":"BRD-K85763971","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85769686","pert_iname":"BRD-K85769686","canonical_smiles":"CC(C)CC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)Nc1cc(F)ccc1F","inchi_key":"TZMUHRKRDKHYRQ-CUYJMHBOSA-N","NameAliasMer":"BRD-K85769686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85770991","pert_iname":"BRD-K85770991","canonical_smiles":"CN(C)c1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4cc(F)ccc4F)O[C@H]3CO)c2c1","inchi_key":"PXUWSZVSXCWDJI-DJTDUFQSSA-N","NameAliasMer":"BRD-K85770991","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85773425","pert_iname":"BRD-K85773425","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO","inchi_key":"BNYRIOADMGPGIR-YDHSSHFGSA-N","NameAliasMer":"BRD-K85773425","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85774994","pert_iname":"BRD-K85774994","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cc(F)ccc2F)C[C@H]3[C@@H]1Oc4ccc(NC(=O)C5CCOCC5)cc34","inchi_key":"UVPONYOZSFJNDG-RDCZCFFCSA-N","NameAliasMer":"BRD-K85774994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85779012","pert_iname":"BRD-K85779012","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCCN3CCCCC3)O[C@@H]2COc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C1=O","inchi_key":"TUUZOQPHVDGSNW-BUALBWRZSA-N","NameAliasMer":"BRD-K85779012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85790491","pert_iname":"BRD-K85790491","canonical_smiles":"COc1ccccc1CN1[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)N(C)C","inchi_key":"CAYQEZITEZQLOQ-MMTHZHQFSA-N","NameAliasMer":"BRD-K85790491","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85799948","pert_iname":"BRD-K85799948","canonical_smiles":"OC[C@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)CN1CCOCC1)c1ccc(cc1)C1=CCCCC1","inchi_key":"PUBLBQUEMOUDCU-SLSDLSHTSA-N","NameAliasMer":"BRD-K85799948","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85802361","pert_iname":"BRD-K85802361","canonical_smiles":"COc1ccc(cc1)-c1cn(CC[C@@H]2CC[C@H](NC(=O)CCN3CCCCC3)[C@H](CO)O2)nn1","inchi_key":"CTEVGNUGMCZMIF-FIXSFTCYSA-N","NameAliasMer":"BRD-K85802361","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K85807048","pert_iname":"BRD-K85807048","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"ZTOSEQHRKGCZOZ-KGVIQGDOSA-N","NameAliasMer":"BRD-K85807048","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85815049","pert_iname":"BRD-K85815049","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)Nc1ccc(F)cc1","inchi_key":"XNACUZIZQDXWGE-IMUNSOENSA-N","NameAliasMer":"BRD-K85815049","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85818861","pert_iname":"BRD-K85818861","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4ccc(NC(=O)CCCCCC(=O)Nc5ccccc5N)cc4CC1=O","inchi_key":"FIGGLCUVZRSRTI-QXULMBECSA-N","is_touchstone":0,"pubchem_cid":"44506674","chembl_id":"CHEMBL2137269","molregno":1409220,"PubChem_ID":44506674,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K85818861","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85821758","pert_iname":"BRD-K85821758","canonical_smiles":"CC(=O)N1[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCc1cc(F)cc(F)c1","inchi_key":"WKWCCHWXGWUPTF-VLYJIQRVSA-N","is_touchstone":0,"pubchem_cid":"54662957","NameAliasMer":"BRD-K85821758","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85822033","pert_iname":"BRD-K85822033","canonical_smiles":"Cc1cccn2cc(COc3ccc(F)cc3Cl)nc12","inchi_key":"KYQJFRYOHIIHQX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"8005457","NameAliasMer":"BRD-K85822033","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85827194","pert_iname":"BRD-K85827194","canonical_smiles":"CO[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"CZAUCXDPQANXEN-NJNPRVFISA-N","NameAliasMer":"BRD-K85827194","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85861721","pert_iname":"BRD-K85861721","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCc2ccncc2)CC[C@@H]1NC(=O)Cc1ccccn1","inchi_key":"GUCCOCGWZUYAMY-UFYCRDLUSA-N","NameAliasMer":"BRD-K85861721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85862256","pert_iname":"BRD-K85862256","canonical_smiles":"CCC(=O)N1[C@@H](CO)[C@@H]([C@@H]1CN(C)C(=O)CN1CCOCC1)c1ccccc1","inchi_key":"YJKTZHWVYVUUOR-BBTUJRGHSA-N","NameAliasMer":"BRD-K85862256","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85865817","pert_iname":"BRD-K85865817","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1cccnc1","inchi_key":"GFTMAWDXPFZQQI-MQSCRBSSSA-N","NameAliasMer":"BRD-K85865817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85873301","pert_iname":"BRD-K85873301","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(CCC(F)(F)F)C[C@H]12","inchi_key":"SUWVCNKGBWKVIR-SDHSZQHLSA-N","is_touchstone":0,"pubchem_cid":"54668984","NameAliasMer":"BRD-K85873301","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85879095","pert_iname":"BRD-K85879095","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)CCN4CCOCC4)cc3C1=O","inchi_key":"FBDVMTHRQHSDLA-XJGOYTCSSA-N","NameAliasMer":"BRD-K85879095","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K86573519","pert_iname":"BRD-K86573519","canonical_smiles":"COc1cccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N(C[C@@H]2C)[C@H](C)CO)c1","inchi_key":"GEARZFJDEYGDIT-YYDVJCTNSA-N","NameAliasMer":"BRD-K86573519","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K86574497","pert_iname":"BRD-K86574497","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CN(C3)S(=O)(=O)c3ccc(C)cc3)n(C)c2c1","inchi_key":"WHTCQRCGQGHDMI-LJQANCHMSA-N","NameAliasMer":"BRD-K86574497","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86578973","pert_iname":"BRD-K86578973","canonical_smiles":"COc1cccc(CNC(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(cccc4=O)[C@@H]2N3C(=O)C2CCCCC2)c1","inchi_key":"PNHDRDYFFADBCF-KAKDDGLXSA-N","NameAliasMer":"BRD-K86578973","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86591768","pert_iname":"BRD-K86591768","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)Cc1ccccn1)c1ccc(cc1)C#CCC1CCCC1","inchi_key":"NAUONXSUQMPPJH-BXTSTYNKSA-N","NameAliasMer":"BRD-K86591768","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K86606617","pert_iname":"BRD-K86606617","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)C4CCCCC4)cc3CC1=O","inchi_key":"AUKBORHYFMVOGK-DKGMKSHISA-N","is_touchstone":0,"pubchem_cid":"54614411","NameAliasMer":"BRD-K86606617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86617991","pert_iname":"BRD-K86617991","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4ccc(NC(=O)CCCN(C)C)cc4C1=O","inchi_key":"JBTWBXKZNZMQHX-RROHFTNDSA-N","NameAliasMer":"BRD-K86617991","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86618560","pert_iname":"BRD-K86618560","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccncn2)CC[C@H]1NC(=O)c1ccc(F)cc1","inchi_key":"KXCVLZMSFBFHGZ-KSZLIROESA-N","is_touchstone":0,"pubchem_cid":"54638374","NameAliasMer":"BRD-K86618560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86619642","pert_iname":"BRD-K86619642","canonical_smiles":"O[C@@H]1CN[C@H]2CC[C@H](CC(=O)Nc3nccs3)O[C@@H]2COC1","inchi_key":"LPUMVFGYOYFXDR-WISYIIOYSA-N","NameAliasMer":"BRD-K86619642","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86621086","pert_iname":"BRD-K86621086","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","inchi_key":"JEEWDARUSPNTGW-PCEYSVKOSA-N","NameAliasMer":"BRD-K86621086","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86629698","pert_iname":"BRD-K86629698","canonical_smiles":"O=C1CCCc2cnnn2COC[C@H](N1)c1ccccc1","inchi_key":"ITLIOJPUMATNOG-AWEZNQCLSA-N","NameAliasMer":"BRD-K86629698","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86631008","pert_iname":"BRD-K86631008","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@H](CC(=O)NC5CCCCC5)O[C@@H]4CO)c3c2","inchi_key":"MPXYHEQTTLDTMZ-MBHFTIIHSA-N","NameAliasMer":"BRD-K86631008","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86631041","pert_iname":"BRD-K86631041","canonical_smiles":"Cc1cc2cc3OCOc3cc2n2c(SCC(=O)Nc3nc(cs3)-c3ccccc3)nnc12","inchi_key":"VMCNPERZTWTVQD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1143390","chembl_id":"CHEMBL1722279","molregno":1103010,"PubChem_ID":1143390,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K86631041","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86631750","pert_iname":"BRD-K86631750","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccn3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"NFKQXDUJHPCZLU-GLDPYIMESA-N","NameAliasMer":"BRD-K86631750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86638751","pert_iname":"BRD-K86638751","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc3cc(ccc3S1(=O)=O)c4ccc(C)cc4","inchi_key":"IIFWPLPYOKXIHM-LGVUCKNBSA-N","is_touchstone":0,"pubchem_cid":"51358854","chembl_id":"CHEMBL1866270","molregno":1206841,"PubChem_ID":51358854,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K86638751","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86652643","pert_iname":"BRD-K86652643","canonical_smiles":"Cc1ccccc1NS(=O)(=O)c1ccc2NC(=O)CCc2c1","inchi_key":"IRRZNGIKUYWLLJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"56643200","NameAliasMer":"BRD-K86652643","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86654865","pert_iname":"BRD-K86654865","canonical_smiles":"CCN1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]12)C(=O)NCCc1cn(C)cn1","inchi_key":"QCFMKJOQGAVCFD-ZQRMPTRQSA-N","NameAliasMer":"BRD-K86654865","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86671899","pert_iname":"BRD-K86671899","canonical_smiles":"O[C@H]1COC[C@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@@H]2N(C1)C(=O)Nc1ccc(Cl)c(Cl)c1","inchi_key":"KPSAIAGNOOFEEI-YAJHFMINSA-N","is_touchstone":0,"pubchem_cid":"54657923","NameAliasMer":"BRD-K86671899","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86684694","pert_iname":"BRD-K86684694","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(O)=O","inchi_key":"MTJUDQAFHZBLAH-LGKPFJOYSA-N","NameAliasMer":"BRD-K86684694","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86693415","pert_iname":"BRD-K86693415","canonical_smiles":"CC(C)Oc1nc(nc2ccccc12)c3ccc(Cl)cc3","inchi_key":"PFSMHAKCRAKQKN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"914635","chembl_id":"CHEMBL1373847","molregno":797731,"PubChem_ID":914635,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K86693415","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86693846","pert_iname":"BRD-K86693846","canonical_smiles":"CCCC#Cc1cnc2O[C@H](CN(C)Cc3ccccc3F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"RXPBILAYEMNMFE-ZYLNGJIFSA-N","NameAliasMer":"BRD-K86693846","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86694468","pert_iname":"BRD-K86694468","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(CC2CC2)C1)C(=O)CN(C)C","inchi_key":"OKMCXWQATARRSS-LJQANCHMSA-N","NameAliasMer":"BRD-K86694468","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86715531","pert_iname":"BRD-K86715531","canonical_smiles":"CCCNC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)C2CCOCC2)c1","inchi_key":"NYJPVGKIWASVOA-IMWIBFENSA-N","NameAliasMer":"BRD-K86715531","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86715767","pert_iname":"BRD-K86715767","canonical_smiles":"CCC(=O)N1CC2(C1)[C@@H]([C@H](CO)N2C(C)=O)c1ccc(cc1)-c1ccccc1OC","inchi_key":"KZRZKNFRJHUJFY-NZQKXSOJSA-N","NameAliasMer":"BRD-K86715767","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86719628","pert_iname":"BRD-K86719628","canonical_smiles":"COCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C)OC","inchi_key":"ALCDIEWMKTXBKO-QMTMVMCOSA-N","NameAliasMer":"BRD-K86719628","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86728331","pert_iname":"BRD-K86728331","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H]3O[C@@H](CC(=O)NCCOC)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"RVSYYJUWHXUHRD-AYBZRNKSSA-N","NameAliasMer":"BRD-K86728331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86728684","pert_iname":"BRD-K86728684","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"ZQNJSJYLLBSSCW-CLFOAKAGSA-N","NameAliasMer":"BRD-K86728684","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86741607","pert_iname":"BRD-K86741607","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)CN(C)C)c1","inchi_key":"REUNTGUOEHKOBZ-FGSXEWAUSA-N","NameAliasMer":"BRD-K86741607","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86752593","pert_iname":"BRD-K86752593","canonical_smiles":"COCC(=O)N(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO)c3ccccc3F","inchi_key":"YKCDBQLHOOFCLT-PNLZDCPESA-N","NameAliasMer":"BRD-K86752593","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86755654","pert_iname":"BRD-K86755654","canonical_smiles":"CCC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)NCc3cc(F)cc(F)c3)CC[C@H]12","inchi_key":"LJZGTTWSAOWWCB-YDZRNGNQSA-N","NameAliasMer":"BRD-K86755654","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86757617","pert_iname":"BRD-K86757617","canonical_smiles":"CO[C@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1","inchi_key":"DJBLUNZOFTWTAE-RZQQEMMASA-N","NameAliasMer":"BRD-K86757617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86758801","pert_iname":"BRD-K86758801","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1N2","inchi_key":"NXPHSKBMFHKARG-GUDXXQAFSA-N","NameAliasMer":"BRD-K86758801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86762131","pert_iname":"BRD-K86762131","canonical_smiles":"C[C@H](O)C#Cc1cnc2O[C@@H](CN(C)C(=O)Cc3ccncc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"XXZIILLLBOPLBY-YWNPBTLJSA-N","NameAliasMer":"BRD-K86762131","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86764949","pert_iname":"BRD-K86764949","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@H]12)S(=O)(=O)Cc1ccccc1","inchi_key":"TYDVUMQVQAFQQR-NLDZOOGBSA-N","NameAliasMer":"BRD-K86764949","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86770334","pert_iname":"BRD-K86770334","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCc3cn(CCCC1=O)nn3","inchi_key":"DGDOMSZWPVXBGZ-DXIQSLLYSA-N","NameAliasMer":"BRD-K86770334","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86771738","pert_iname":"BRD-K86771738","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)c5cccnc5)cc34","inchi_key":"CCIDSNZUNACLPU-RIPRBREISA-N","NameAliasMer":"BRD-K86771738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86780816","pert_iname":"BRD-K86780816","canonical_smiles":"O[C@@H]1CN[C@H]2CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]2COC1","inchi_key":"MNYFKSZVIZZWBR-YDZRNGNQSA-N","NameAliasMer":"BRD-K86780816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86781204","pert_iname":"BRD-K86781204","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)Nc3ccc(Cl)cc3)c3ccccc23)N1C(=O)C1CC1","inchi_key":"GOAOGPBEIKPTBG-SLFFLAALSA-N","NameAliasMer":"BRD-K86781204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86786416","pert_iname":"BRD-K86786416","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)C[C@H](CC(=O)N(C)C[C@H]1O2)c1ccccc1)C#N","inchi_key":"DIIJYNJFSHJSFY-BKJQLSFMSA-N","is_touchstone":0,"pubchem_cid":"54649541","NameAliasMer":"BRD-K86786416","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86800060","pert_iname":"BRD-K86800060","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCOCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)Nc5ccccc5F)cc34","inchi_key":"RREKHFLFIWGNNG-KLYAEHFASA-N","NameAliasMer":"BRD-K86800060","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86813544","pert_iname":"BRD-K86813544","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N","inchi_key":"QGQQBUILFZGYME-BGRCLHOASA-N","NameAliasMer":"BRD-K86813544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86816409","pert_iname":"BRD-K86816409","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)Oc3cc(C#Cc4ccccc4F)ccc3S1(=O)=O","inchi_key":"FRFGYBSWUNYCIP-RZIGYZOXSA-N","NameAliasMer":"BRD-K86816409","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86824573","pert_iname":"BRD-K86824573","canonical_smiles":"CN(C)c1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4ccncc4)O[C@@H]3CO)c2c1","inchi_key":"ISIKKEOWKJPDMG-ZLLBNUPZSA-N","NameAliasMer":"BRD-K86824573","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86831676","pert_iname":"BRD-K86831676","canonical_smiles":"CC=Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)S(=O)(=O)c1ccccc1","inchi_key":"GMPJODBFNFLBBI-SCLOWVIKSA-N","NameAliasMer":"BRD-K86831676","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86832444","pert_iname":"BRD-K86832444","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc4cc(C#CCN(C)C)ccc4S1(=O)=O","inchi_key":"OJORFHMACFRWQB-LGVUCKNBSA-N","is_touchstone":0,"pubchem_cid":"54625294","NameAliasMer":"BRD-K86832444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86838317","pert_iname":"BRD-K86838317","canonical_smiles":"OC[C@H]1N[C@H](C#N)[C@H]1c1ccc(cc1)C1=CCCCC1","inchi_key":"SIGXZWYEWAPHMA-BRWVUGGUSA-N","NameAliasMer":"BRD-K86838317","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86842803","pert_iname":"BRD-K86842803","canonical_smiles":"COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1","inchi_key":"QOIMCQVGUSYUFV-LRQRDZAKSA-N","NameAliasMer":"BRD-K86842803","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86843304","pert_iname":"BRD-K86843304","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]2COc2ccc(NS(=O)(=O)CC(F)(F)F)cc2C1=O","inchi_key":"POTYIVUJTYUDPC-KAGYGMCKSA-N","NameAliasMer":"BRD-K86843304","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86845397","pert_iname":"BRD-K86845397","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2CC1=O","inchi_key":"HZSXZCOBWRAVOF-MFEFFIJZSA-N","is_touchstone":0,"pubchem_cid":"44504576","NameAliasMer":"BRD-K86845397","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87311987","pert_iname":"BRD-K87311987","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"OMNPDJXLWRDGEE-YPCDYVTLSA-N","NameAliasMer":"BRD-K87311987","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87314084","pert_iname":"BRD-K87314084","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34)[C@@H](CO)O2","inchi_key":"WXTNJIBEBHTDAA-BFAWKISMSA-N","NameAliasMer":"BRD-K87314084","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87341885","pert_iname":"BRD-K87341885","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)CC(F)(F)F)c3ccccc23)N1C(=O)C1CC1","inchi_key":"FZJHIVUYMAQMIZ-OFQRWUPVSA-N","NameAliasMer":"BRD-K87341885","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87403606","pert_iname":"BRD-K87403606","canonical_smiles":"CNC1=Nc2ccc(Cl)cc2C(=NC1)c1ccc[nH]1","inchi_key":"LEAKQIXYSHIHCW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60859","NameAliasMer":"BRD-K87403606","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87434936","pert_iname":"BRD-K87434936","canonical_smiles":"C[C@H](O)C#Cc1ccc2c(O[C@@H](CN(C)Cc3ccc(cc3)c4ccccc4)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"AXBJPSYRCLUHNL-HSFWNXDSSA-N","NameAliasMer":"BRD-K87434936","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87440499","pert_iname":"BRD-K87440499","canonical_smiles":"CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1Cc1ccccc1F","inchi_key":"MVKXBUFIGWZLPT-ULDOEVFSSA-N","is_touchstone":0,"pubchem_cid":"54662641","NameAliasMer":"BRD-K87440499","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87445406","pert_iname":"BRD-K87445406","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1","inchi_key":"HKYXYLDUIXPRSO-ODGPQVTHSA-N","NameAliasMer":"BRD-K87445406","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87449690","pert_iname":"BRD-K87449690","canonical_smiles":"COCC(=O)N1[C@H](CO)[C@@H]([C@H]1CNC(=O)c1ccccn1)c1ccccc1","inchi_key":"GTTXVUOBMUATPQ-ZHALLVOQSA-N","NameAliasMer":"BRD-K87449690","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87458009","pert_iname":"BRD-K87458009","canonical_smiles":"CCS(=O)(=O)N1C[C@@]2(C1)CN([C@H](CO)c1[nH]c3cc(OC)ccc3c21)C(=O)Nc1c(C)noc1C","inchi_key":"DXDVJROCPRKFRC-GOSISDBHSA-N","NameAliasMer":"BRD-K87458009","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87467896","pert_iname":"BRD-K87467896","canonical_smiles":"COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1","inchi_key":"VACCNIRAJOIDQS-RVKOZMQOSA-N","is_touchstone":0,"pubchem_cid":"6729031","NameAliasMer":"BRD-K87467896","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87471235","pert_iname":"BRD-K87471235","canonical_smiles":"CCCNC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)C1CCCCC1","inchi_key":"PSCGPEDQCGKLHW-VQTJNVASSA-N","NameAliasMer":"BRD-K87471235","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87492806","pert_iname":"BRD-K87492806","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]2COc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O","inchi_key":"KPGMTKVYFCJESC-DANFDKMISA-N","NameAliasMer":"BRD-K87492806","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87500884","pert_iname":"BRD-K87500884","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc3ncc(cc3C1=O)C4=CCCCC4","inchi_key":"YQGAKIQJRGADCP-WYEJZRMESA-N","is_touchstone":0,"pubchem_cid":"54625452","NameAliasMer":"BRD-K87500884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87501901","pert_iname":"BRD-K87501901","canonical_smiles":"CN(C)CC(=O)NC[C@H]1[C@@H]([C@@H](CO)N1C(C)=O)c1ccc(cc1)C1=CCCCC1","inchi_key":"NKQAAYWFAXXNHR-XJUOHMSHSA-N","NameAliasMer":"BRD-K87501901","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87507139","pert_iname":"BRD-K87507139","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)N4CCc5ccccc5C4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"HUCZTLCWVGQLCW-PWWKTKHKSA-N","NameAliasMer":"BRD-K87507139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87508191","pert_iname":"BRD-K87508191","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(CC4CCCC4)CC3)C(=O)C3CCC3)n(C)c2c1","inchi_key":"DTSBKGAELJULKZ-VWLOTQADSA-N","NameAliasMer":"BRD-K87508191","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87511374","pert_iname":"BRD-K87511374","canonical_smiles":"CN(C[C@@H]1[C@H]([C@H](CO)N1C(=O)C1CCC1)c1ccccc1)C(=O)c1ccccn1","inchi_key":"JVSLUPVXAKPAAQ-QHAWAJNXSA-N","NameAliasMer":"BRD-K87511374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87517219","pert_iname":"BRD-K87517219","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)C2CCCCC2)CC[C@@H]1NC(=O)Nc1ccccc1F","inchi_key":"ABKGFAHRWOKBSI-LSTHTHJFSA-N","NameAliasMer":"BRD-K87517219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87520488","pert_iname":"BRD-K87520488","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"INBITKGVNBCCNN-DTTPJGKXSA-N","NameAliasMer":"BRD-K87520488","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87524836","pert_iname":"BRD-K87524836","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)NC[C@@H]1C","inchi_key":"ORFROPTWDCALKP-AUSJPIAWSA-N","NameAliasMer":"BRD-K87524836","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87536251","pert_iname":"BRD-K87536251","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)[C@@H](CN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N)OC","inchi_key":"YDHXSWOLXDIZHC-RUSSTMTCSA-N","is_touchstone":0,"pubchem_cid":"54649515","NameAliasMer":"BRD-K87536251","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87539610","pert_iname":"BRD-K87539610","canonical_smiles":"CN1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]12)C(=O)NCc1ccccn1","inchi_key":"QUSVXALKSRSRLD-YXPKMTABSA-N","NameAliasMer":"BRD-K87539610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87554792","pert_iname":"BRD-K87554792","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)CC3(CCCCC3)CC(=O)N(C)C[C@H]1O2)C#N","inchi_key":"MWEJRFAOBOBMCG-GVXSCFBNSA-N","NameAliasMer":"BRD-K87554792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87562020","pert_iname":"BRD-K87562020","canonical_smiles":"OC[C@H]1[C@H]([C@@H](CNC(=O)c2ccncc2)N1CC1CCCC1)c1ccccc1","inchi_key":"XOPCKECUHROKNF-FSSWDIPSSA-N","NameAliasMer":"BRD-K87562020","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87592402","pert_iname":"BRD-K87592402","canonical_smiles":"CC(C)[C@H]1COCc2cn(CC[C@@H](Cc3ccccc3)C(=O)N1)nn2","inchi_key":"QOGRSGMMWNTNNL-FUHWJXTLSA-N","NameAliasMer":"BRD-K87592402","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87618551","pert_iname":"BRD-K87618551","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)Cc5ccncc5)cc34)[C@@H](CO)O2","inchi_key":"LVKYMQHIUYSGLY-UAHYIAQRSA-N","NameAliasMer":"BRD-K87618551","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87621813","pert_iname":"BRD-K87621813","canonical_smiles":"CN1CCN(CC1)C(=O)c2cc3CN([C@H](CCO)c3c(n2)c4cccc(C#CCC5CCCC5)c4)S(=O)C(C)(C)C","inchi_key":"LIWWQJPEXSZFEM-BWCOESTKSA-N","NameAliasMer":"BRD-K87621813","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87634307","pert_iname":"BRD-K87634307","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(C2)C(=O)c2cccc(F)c2)N1C(=O)C1CCCCC1","inchi_key":"JSXPQFTUYQRARG-PKTZIBPZSA-N","NameAliasMer":"BRD-K87634307","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87634799","pert_iname":"BRD-K87634799","canonical_smiles":"OC[C@@H]1[C@H]([C@@H](C#N)N1C(=O)NC1CCCC1)c1ccc(cc1)C1=CCCCC1","inchi_key":"PCZGVGBSCJCBHS-VSKRKVRLSA-N","is_touchstone":0,"pubchem_cid":"60188849","chembl_id":"CHEMBL3559807","molregno":1941558,"PubChem_ID":60188849,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K87634799","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87640646","pert_iname":"BRD-K87640646","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(CC4CC4)C[C@]33CN(Cc4ccc(F)cc4)C3)n(C)c2c1","inchi_key":"FXGRRILVHJOMQO-XMMPIXPASA-N","NameAliasMer":"BRD-K87640646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87643614","pert_iname":"BRD-K87643614","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2OC[C@H](C)N(Cc2ccccc2F)C[C@@H]1C","inchi_key":"WUHLCXCEWBJVDE-MWXNICTNSA-N","NameAliasMer":"BRD-K87643614","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87648209","pert_iname":"BRD-K87648209","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2Cc1ccccn1","inchi_key":"WIZCESSPHIMACD-UBRQYEGLSA-N","NameAliasMer":"BRD-K87648209","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87657228","pert_iname":"BRD-K87657228","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2cc(C)c(C)cc12","inchi_key":"XLIIDMLPBLNVLH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44229067","chembl_id":"CHEMBL1363341","molregno":787225,"PubChem_ID":44229067,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K87657228","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87669574","pert_iname":"BRD-K87669574","canonical_smiles":"CCC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccccc2F)O[C@H]1CO","inchi_key":"BYMJCSXXYVSKMN-BMFZPTHFSA-N","NameAliasMer":"BRD-K87669574","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87687716","pert_iname":"BRD-K87687716","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)NC[C@H]1C","inchi_key":"QXYUWGLBJNPRKS-ZRGWGRIASA-N","NameAliasMer":"BRD-K87687716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87688096","pert_iname":"BRD-K87688096","canonical_smiles":"CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]1N2C(=O)Nc1ccccc1","inchi_key":"NNSFVWHQEZSLFM-LGKPFJOYSA-N","NameAliasMer":"BRD-K87688096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87707378","pert_iname":"BRD-K87707378","canonical_smiles":"COc1ccc(cc1)C(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)NCC4CC4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"IGRBOWQNYYEHHT-NMVJMZGASA-N","NameAliasMer":"BRD-K87707378","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87720600","pert_iname":"BRD-K87720600","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CCCCN12)C(=O)Nc1cccc(F)c1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"DPVYQVLSTSPGBR-HZFUHODCSA-N","NameAliasMer":"BRD-K87720600","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87721831","pert_iname":"BRD-K87721831","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc3ncc(C#CC4(O)CCCC4)cc3C1=O","inchi_key":"FLFHXFOLABGIIH-REHUZNOOSA-N","NameAliasMer":"BRD-K87721831","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87726525","pert_iname":"BRD-K87726525","canonical_smiles":"Cn1nnnc1Sc2ncnc3scc(c4ccsc4)c23","inchi_key":"DBCSPALPUCNROA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142143","chembl_id":"CHEMBL1475514","molregno":899398,"PubChem_ID":44142143,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K87726525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87728132","pert_iname":"BRD-K87728132","canonical_smiles":"CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"UIWWHFNWICLZIF-SAHWJRBASA-N","NameAliasMer":"BRD-K87728132","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87730440","pert_iname":"BRD-K87730440","canonical_smiles":"OCc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)o1","inchi_key":"XVMYBILMFHGCPE-OQLLNIDSSA-N","is_touchstone":0,"pubchem_cid":"23749418","NameAliasMer":"BRD-K87730440","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87730884","pert_iname":"BRD-K87730884","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]2COc2ccc(NC(=O)Cc3cccs3)cc2C1=O","inchi_key":"OJLJDVMGKDSXAU-CVJWPJSTSA-N","NameAliasMer":"BRD-K87730884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87733826","pert_iname":"BRD-K87733826","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC1)C(=O)CC1CC1)C(=O)CC1CC1","inchi_key":"RXKCHXZGFSIKGE-QFIPXVFZSA-N","NameAliasMer":"BRD-K87733826","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87744519","pert_iname":"BRD-K87744519","canonical_smiles":"OC[C@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)c1ccccc1F)c1ccc(cc1)C#Cc1ccccc1","inchi_key":"JVSILEAOSOYGNI-CMTIAEDTSA-N","NameAliasMer":"BRD-K87744519","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87748349","pert_iname":"BRD-K87748349","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(CC4CC4)C[C@]33CN(C3)C(=O)Nc3ccc(F)cc3F)n(C)c2c1","inchi_key":"ANGGGRIYABJACC-HSZRJFAPSA-N","NameAliasMer":"BRD-K87748349","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87748653","pert_iname":"BRD-K87748653","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"UYIXVJNNAXNMSD-UYXZNNOOSA-N","NameAliasMer":"BRD-K87748653","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87755452","pert_iname":"BRD-K87755452","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1O[C@@H](CO)[C@@H](NC(=O)Cc2ccccn2)C=C1)c1ccccc1","inchi_key":"GWEQQAXOIQTOQH-SEVLPDGMSA-N","NameAliasMer":"BRD-K87755452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87758256","pert_iname":"BRD-K87758256","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]2N1CC1CCCC1","inchi_key":"FQNLDYTYHLYOSL-JVODISISSA-N","NameAliasMer":"BRD-K87758256","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87765798","pert_iname":"BRD-K87765798","canonical_smiles":"CN(C)CC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@H]12)C(=O)C1CC1","inchi_key":"KSGFMMBIGCMZOP-ZLNRFVROSA-N","is_touchstone":0,"pubchem_cid":"54669463","NameAliasMer":"BRD-K87765798","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87779281","pert_iname":"BRD-K87779281","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)CCCN(C)C)cc3C1=O","inchi_key":"XJDNFUDAKLJUOC-GZNUUUAQSA-N","is_touchstone":0,"pubchem_cid":"44496020","NameAliasMer":"BRD-K87779281","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87779450","pert_iname":"BRD-K87779450","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O","inchi_key":"ULMVXXWMSACXHE-VWEIPLKFSA-N","NameAliasMer":"BRD-K87779450","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87790979","pert_iname":"BRD-K87790979","canonical_smiles":"C[C@H](O)C#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)c1ccc2OCOc2c1","inchi_key":"UELXIDKHDZHDNE-WKCDTRDRSA-N","is_touchstone":0,"pubchem_cid":"54666463","NameAliasMer":"BRD-K87790979","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87791256","pert_iname":"BRD-K87791256","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O","inchi_key":"OBRGIGMGBKKHMR-HMFYCAOWSA-N","NameAliasMer":"BRD-K87791256","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87801302","pert_iname":"BRD-K87801302","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)c3ccncc3)c3ccccc23)N1Cc1ccccc1F","inchi_key":"DIEPUCPGCIJAKU-RJGXRXQPSA-N","NameAliasMer":"BRD-K87801302","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87804315","pert_iname":"BRD-K87804315","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO","inchi_key":"OWPXWWCVMFAFIQ-JXALWOEJSA-N","NameAliasMer":"BRD-K87804315","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87807408","pert_iname":"BRD-K87807408","canonical_smiles":"OC[C@H]1[C@H](c2ccccc2)C2(CN(C2)C(=O)C2CCC2)N1C(=O)c1ccccn1","inchi_key":"BMHXABSJKWWWIL-PMACEKPBSA-N","NameAliasMer":"BRD-K87807408","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87811893","pert_iname":"BRD-K87811893","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc3OCOc3c2)Oc4ncc(cc4C1=O)C5=CCCC5","inchi_key":"PGLSEMLPCXRKER-FUMQJTLXSA-N","NameAliasMer":"BRD-K87811893","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87829407","pert_iname":"BRD-K87829407","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(CC2CCCC2)CC1)S(C)(=O)=O","inchi_key":"VICOEWBREXZATR-OAQYLSRUSA-N","NameAliasMer":"BRD-K87829407","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87833465","pert_iname":"BRD-K87833465","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@@H]2N(Cc2cncnc2)[C@@H]1C(=O)NCC1CC1","inchi_key":"RTAKVDRHOCSOCY-FEHORTKBSA-N","NameAliasMer":"BRD-K87833465","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87838487","pert_iname":"BRD-K87838487","canonical_smiles":"CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1","inchi_key":"MWTQFHHONBVRQP-VQHPVUNQSA-N","NameAliasMer":"BRD-K87838487","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87838816","pert_iname":"BRD-K87838816","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(cc2)C(F)(F)F)O1","inchi_key":"OUTWOBHUWTVFCP-MKXGPGLRSA-N","NameAliasMer":"BRD-K87838816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87838848","pert_iname":"BRD-K87838848","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]2N1CC1CCCC1","inchi_key":"FQNLDYTYHLYOSL-MYSJAJEPSA-N","is_touchstone":0,"pubchem_cid":"54661322","NameAliasMer":"BRD-K87838848","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87840555","pert_iname":"BRD-K87840555","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccccc2F)C[C@H]1C","inchi_key":"BEBQDKOSRNKXPA-FUMQJTLXSA-N","NameAliasMer":"BRD-K87840555","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87850000","pert_iname":"BRD-K87850000","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)NCCc5ccccc5)O[C@@H]4CO)c3c2)cc1","inchi_key":"FOSRSIPYUZSGIW-ACEYUQJJSA-N","NameAliasMer":"BRD-K87850000","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87851508","pert_iname":"BRD-K87851508","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]1C)OC","inchi_key":"ZGJMWZDWXNCIBA-STSQHVNTSA-N","NameAliasMer":"BRD-K87851508","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87854506","pert_iname":"BRD-K87854506","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"BGDCTPQGAPJUMB-AHIWAGSCSA-N","NameAliasMer":"BRD-K87854506","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87865140","pert_iname":"BRD-K87865140","canonical_smiles":"COc1cccc(c1)C(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)NCCCN4CCOCC4)CC[C@H]3N(C)C(=O)c2c1","inchi_key":"ADKYEMYUARXISC-YIOBJHAYSA-N","NameAliasMer":"BRD-K87865140","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87865520","pert_iname":"BRD-K87865520","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"OISGRMDYSXSLAB-FCNFAXOHSA-N","NameAliasMer":"BRD-K87865520","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87878143","pert_iname":"BRD-K87878143","canonical_smiles":"COCCNC(=O)C[C@@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1","inchi_key":"LJTZBZLXVQJQJX-JYJNAYRXSA-N","NameAliasMer":"BRD-K87878143","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87878159","pert_iname":"BRD-K87878159","canonical_smiles":"CC(C)[C@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"RFSXMDVZFWHRJB-HLIRBWCUSA-N","NameAliasMer":"BRD-K87878159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87885716","pert_iname":"BRD-K87885716","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c4c(C(=O)N(C[C@H]2C)[C@@H](C)CO)n(C)c5ccccc45)c(OC)c1","inchi_key":"NTGYADANNGAILP-UDKTZTBJSA-N","NameAliasMer":"BRD-K87885716","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87888439","pert_iname":"BRD-K87888439","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@H]2CN(Cc3ccc4OCOc4c3)C[C@@H]1N2","inchi_key":"BVKXLWVLEYIMKG-SUOOXSEHSA-N","is_touchstone":0,"pubchem_cid":"60184955","NameAliasMer":"BRD-K87888439","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87904079","pert_iname":"BRD-K87904079","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N(C[C@@H]2C)[C@H](C)CO","inchi_key":"QLGFDRXFQQZFKX-WAOWUJCRSA-N","NameAliasMer":"BRD-K87904079","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87920770","pert_iname":"BRD-K87920770","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@H]12)C(=O)c1cccnc1","inchi_key":"KAWIPUFCWVTOPB-SLQPCKNISA-N","NameAliasMer":"BRD-K87920770","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87927861","pert_iname":"BRD-K87927861","canonical_smiles":"COc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1cccnc1","inchi_key":"QAONANBUMFNFFS-JHDGKUDLSA-N","is_touchstone":0,"pubchem_cid":"60184956","NameAliasMer":"BRD-K87927861","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87931030","pert_iname":"BRD-K87931030","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2","inchi_key":"HLSMAPUQSFTYPM-JZGRTCEGSA-N","NameAliasMer":"BRD-K87931030","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87939627","pert_iname":"BRD-K87939627","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)S(=O)(=O)c1ccccc1C","inchi_key":"ZRGYSENWLYOUNG-OCYIUTNCSA-N","NameAliasMer":"BRD-K87939627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87947740","pert_iname":"BRD-K87947740","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)C[C@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)c1ccccc1","inchi_key":"PPQNLGLVWDESKN-MFYWSIJSSA-N","NameAliasMer":"BRD-K87947740","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87959840","pert_iname":"BRD-K87959840","canonical_smiles":"CCCNC(=O)N1CC[C@@]2(CC1)CN(Cc1cccc(OC)c1)[C@H](CO)c1[nH]c3cc(OC)ccc3c21","inchi_key":"ACQJDOUAMQFUKC-RUZDIDTESA-N","NameAliasMer":"BRD-K87959840","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87967185","pert_iname":"BRD-K87967185","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C2=O)OC)C(=O)c2ccc(F)cc2)c1","inchi_key":"DLQPGZNWCDDUSB-RHGYRFJNSA-N","NameAliasMer":"BRD-K87967185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87967738","pert_iname":"BRD-K87967738","canonical_smiles":"CCCNC(=O)NC[C@@H]1[C@@H]([C@H](CO)N1C(C)=O)c1ccc(cc1)C1=CCCCC1","inchi_key":"ICLDRKSGEYCSHN-FSSWDIPSSA-N","is_touchstone":0,"pubchem_cid":"54651601","NameAliasMer":"BRD-K87967738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87972129","pert_iname":"BRD-K87972129","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)NC[C@@H]1C","inchi_key":"QXYUWGLBJNPRKS-YZVOILCLSA-N","NameAliasMer":"BRD-K87972129","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87988402","pert_iname":"BRD-K87988402","canonical_smiles":"OC[C@H]1[C@@H]([C@@H]2CN(CC(=O)N12)C(=O)Nc1ccc(F)cc1)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"UMFBOOTUKJSJFJ-SONWIMMPSA-N","NameAliasMer":"BRD-K87988402","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87990527","pert_iname":"BRD-K87990527","canonical_smiles":"C/C=C/c1cnc2O[C@@H](CN(C)Cc3cccc(c3)C(=O)O)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"FNIHZEFWPVWWQI-IYHQUHIRSA-N","NameAliasMer":"BRD-K87990527","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K88013557","pert_iname":"BRD-K88013557","canonical_smiles":"CCCC(=O)Nc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1","inchi_key":"LXGKWTPKXYUJPE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2274454","chembl_id":"CHEMBL1794092","molregno":1157723,"PubChem_ID":2274454,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K88013557","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88022263","pert_iname":"BRD-K88022263","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccn3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"FQDNKYOBJJPTQR-GLDPYIMESA-N","NameAliasMer":"BRD-K88022263","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88027520","pert_iname":"BRD-K88027520","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@@H]2N1Cc1nccs1","inchi_key":"VROAXWWRWFQWDA-HXHBTQRASA-N","NameAliasMer":"BRD-K88027520","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88033714","pert_iname":"BRD-K88033714","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc3cc(C#Cc4ccncc4)ccc3S1(=O)=O","inchi_key":"GOIFBKSVWMRRGJ-JWZKTCGFSA-N","NameAliasMer":"BRD-K88033714","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88045846","pert_iname":"BRD-K88045846","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@H]1NC(=O)c1cnccn1","inchi_key":"JKKDNXFJBMMQFP-LMMKCTJWSA-N","NameAliasMer":"BRD-K88045846","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88051295","pert_iname":"BRD-K88051295","canonical_smiles":"CN(C[C@H]1[C@@H]([C@H](CO)N1C(C)=O)c1ccccc1)S(=O)(=O)c1ccccc1","inchi_key":"LPUDRZQFDFCAPE-UFYCRDLUSA-N","NameAliasMer":"BRD-K88051295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88058683","pert_iname":"BRD-K88058683","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCc3ccc4OCOc4c3)O[C@@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"JZWHDUCFLDKMHA-VBANMALSSA-N","NameAliasMer":"BRD-K88058683","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K88069074","pert_iname":"BRD-K88069074","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C1=O","inchi_key":"CBAAPWVHONFTKW-VGBBWOKTSA-N","NameAliasMer":"BRD-K88069074","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88074877","pert_iname":"BRD-K88074877","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C","inchi_key":"CQZVRHUHRGDROH-QINHECLXSA-N","NameAliasMer":"BRD-K88074877","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88078052","pert_iname":"BRD-K88078052","canonical_smiles":"COc1cccc(NC(=O)N2C[C@H]3[C@@H]([C@H](CO)N3C(=O)C2)c2ccc(cc2)C#CCC2CCCC2)c1","inchi_key":"GTCWMVFGOIOCEG-NSVAZKTRSA-N","NameAliasMer":"BRD-K88078052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88085458","pert_iname":"BRD-K88085458","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","inchi_key":"SXLNUQFFJOVPKX-LJKQEARRSA-N","NameAliasMer":"BRD-K88085458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88092133","pert_iname":"BRD-K88092133","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)NCC(F)(F)F)O[C@H]4CO)c3c2)cc1","inchi_key":"SPGVKSWBRQENOP-MDRHQERFSA-N","NameAliasMer":"BRD-K88092133","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88095357","pert_iname":"BRD-K88095357","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4ccc(cc4)c5ccccc5)O[C@H]3CO)c2c1","inchi_key":"BRDKARYWUSDFKE-LJJPEMRYSA-N","NameAliasMer":"BRD-K88095357","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88099061","pert_iname":"BRD-K88099061","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)C3CC3)c3ccccc23)N1C(=O)c1ccccc1","inchi_key":"ASBISCBCTXZQKG-SLFFLAALSA-N","NameAliasMer":"BRD-K88099061","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88104720","pert_iname":"BRD-K88104720","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)c1ccccc1","inchi_key":"YSDDRAAKFDNITG-QLIIJSOBSA-N","NameAliasMer":"BRD-K88104720","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88114291","pert_iname":"BRD-K88114291","canonical_smiles":"CCN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(cc1)-c1ccc(F)cc1)C(=O)COC","inchi_key":"JTUOZIKDJHIQCB-RZUBCFFCSA-N","NameAliasMer":"BRD-K88114291","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88114920","pert_iname":"BRD-K88114920","canonical_smiles":"Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2C)[C@H](CO)O1","inchi_key":"NMMAJMJUDCVZMW-ZCNNSNEGSA-N","is_touchstone":0,"pubchem_cid":"54638890","NameAliasMer":"BRD-K88114920","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88119020","pert_iname":"BRD-K88119020","canonical_smiles":"C[C@H](NC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"SNGIXDWGPLKZOT-AKGJGXJDSA-N","NameAliasMer":"BRD-K88119020","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88176535","pert_iname":"BRD-K88176535","canonical_smiles":"COc1cccc(c1)c2cccc(c2)c3nc(cc4CN([C@@H](CCO)c43)S(=O)C(C)(C)C)C(=O)O","inchi_key":"SQSYVIJPLUBFQG-MYJVBWMHSA-N","NameAliasMer":"BRD-K88176535","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K88180879","pert_iname":"BRD-K88180879","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)Nc3cn(C)nc3C)O[C@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"KFDLRFOLOVMTJG-UCFCWBNQSA-N","NameAliasMer":"BRD-K88180879","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88187036","pert_iname":"BRD-K88187036","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4cc(F)ccc4F)O[C@@H]3CO)c2c1","inchi_key":"IELDZLYSVNRCSJ-HHRWBCNNSA-N","NameAliasMer":"BRD-K88187036","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88195243","pert_iname":"BRD-K88195243","canonical_smiles":"OC[C@@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)C1CCOCC1)c1ccc(cc1)-c1cccnc1","inchi_key":"WGGOFDUSRSVELN-MQSCRBSSSA-N","NameAliasMer":"BRD-K88195243","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88196769","pert_iname":"BRD-K88196769","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@H]([C@@H]1C(=O)N1CCc3ccccc3C1)N2CC1CC1","inchi_key":"MQRDGSKRUJYVOI-NAMDQGSHSA-N","NameAliasMer":"BRD-K88196769","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88197986","pert_iname":"BRD-K88197986","canonical_smiles":"CCCC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)Nc1cccc(F)c1","inchi_key":"UCBYLLYLADIOJP-AKFKNWHVSA-N","NameAliasMer":"BRD-K88197986","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88198340","pert_iname":"BRD-K88198340","canonical_smiles":"COC1(OC)C=CC(=O)C=C1NC(=O)c2ccccc2OC(=O)C","inchi_key":"NYHYQDXXVQAQGX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"12043281","chembl_id":"CHEMBL1716105","molregno":1096836,"PubChem_ID":12043281,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K88198340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88217904","pert_iname":"BRD-K88217904","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc3c(NC(=O)Nc4ccc(F)cc4)cccc3C1=O","inchi_key":"OZYYCECXSZQYIA-UYXZNNOOSA-N","is_touchstone":0,"pubchem_cid":"44499565","NameAliasMer":"BRD-K88217904","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88223257","pert_iname":"BRD-K88223257","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc3cc(C#Cc4ccncc4)ccc3S1(=O)=O","inchi_key":"GOIFBKSVWMRRGJ-AWVRMFGXSA-N","NameAliasMer":"BRD-K88223257","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88231082","pert_iname":"BRD-K88231082","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C[C@H]12)C(=O)Cc1cccnc1","inchi_key":"GUCNCJYSBNWKMH-XJBBUGATSA-N","NameAliasMer":"BRD-K88231082","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88239034","pert_iname":"BRD-K88239034","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@H]3[C@@H]1Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34","inchi_key":"PHBUKTREHITDBU-OGMXRKNYSA-N","NameAliasMer":"BRD-K88239034","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K88937432","pert_iname":"BRD-K88937432","canonical_smiles":"CC(C)(C)[S@](=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1ccncc1)C(=O)NCc1ccc2OCOc2c1","inchi_key":"OLAATLBQFXJPIK-AMDSOUHQSA-N","NameAliasMer":"BRD-K88937432","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88942732","pert_iname":"BRD-K88942732","canonical_smiles":"CCN(C[C@H]1[C@H]([C@H](CO)N1C(=O)COC)c1ccccc1)S(C)(=O)=O","inchi_key":"JMXAVHBHXJKRLD-YQQAZPJKSA-N","NameAliasMer":"BRD-K88942732","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K88968415","pert_iname":"BRD-K88968415","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO","inchi_key":"XDPGLRIFEVLTPI-LDQXTDLNSA-N","NameAliasMer":"BRD-K88968415","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88968998","pert_iname":"BRD-K88968998","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccn2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34","inchi_key":"FEEKZGTVSGSFLP-OSHLHTJISA-N","NameAliasMer":"BRD-K88968998","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88973556","pert_iname":"BRD-K88973556","canonical_smiles":"COc1cccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)N3CCCCC3)O[C@H]2CO)c1","inchi_key":"LPRUTVLBIHKZIS-FHWLQOOXSA-N","NameAliasMer":"BRD-K88973556","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K88994971","pert_iname":"BRD-K88994971","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(CC1CCCCC1)C[C@]31CN(C1)C(=O)C1CCOCC1","inchi_key":"WAYFAYLWZGJUBM-XMMPIXPASA-N","NameAliasMer":"BRD-K88994971","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89020690","pert_iname":"BRD-K89020690","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"SUHQAMSFJCSMJM-KABRZNFWSA-N","is_touchstone":0,"pubchem_cid":"44487083","NameAliasMer":"BRD-K89020690","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89029303","pert_iname":"BRD-K89029303","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2nccs2)CC[C@H]1NC(=O)CCN1CCCCC1","inchi_key":"IZCYNDJXNVTGPG-OAGGEKHMSA-N","NameAliasMer":"BRD-K89029303","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89034694","pert_iname":"BRD-K89034694","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)C(=O)NC3CCCCC3)[C@@H](C)CN([C@H](C)CO)C(=O)Cc2c1","inchi_key":"RCXZWUYRMIXVKB-WZOHSFFVSA-N","NameAliasMer":"BRD-K89034694","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89059493","pert_iname":"BRD-K89059493","canonical_smiles":"O=C(C1CCN(CC1)c1ncnc2sccc12)c1ccccc1","inchi_key":"OXCBRRTZSBVNKE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"41724711","chembl_id":"CHEMBL1720343","molregno":1101074,"PubChem_ID":41724711,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K89059493","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89062214","pert_iname":"BRD-K89062214","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)c1ccccc1","inchi_key":"YSDDRAAKFDNITG-MVJPYGJCSA-N","NameAliasMer":"BRD-K89062214","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89076662","pert_iname":"BRD-K89076662","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4ccc5OCOc5c4)O[C@@H]3CO)c2c1","inchi_key":"ZGEAGHWTKPKCOK-ZIGQSTSDSA-N","NameAliasMer":"BRD-K89076662","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89087272","pert_iname":"BRD-K89087272","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)N3CCCCC3)O[C@H]2COc2ccc(NC(=O)c3cccs3)cc2C1=O","inchi_key":"IFOOEWPAOUEVPY-CBQOVEMMSA-N","NameAliasMer":"BRD-K89087272","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89097220","pert_iname":"BRD-K89097220","canonical_smiles":"CCN(CC)c1ccc(cc1[N+]([O-])=O)C1=NNC(=O)C[C@H]1C","inchi_key":"YOSSKNZHADPXJX-SNVBAGLBSA-N","is_touchstone":0,"pubchem_cid":"7122097","chembl_id":"CHEMBL4247714","molregno":2312285,"PubChem_ID":7122097,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K89097220","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89107430","pert_iname":"BRD-K89107430","canonical_smiles":"CC=Cc1ccc2N[C@H](CO)[C@H]3CCN([C@H]3c2c1)C(=O)C1CCCC1","inchi_key":"XPHKRKLLUXSWJW-FLYJWCHSSA-N","is_touchstone":0,"pubchem_cid":"60189295","chembl_id":"CHEMBL3560658","molregno":1942409,"PubChem_ID":60189295,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K89107430","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89109315","pert_iname":"BRD-K89109315","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1","inchi_key":"DJBLUNZOFTWTAE-YRNRMSPPSA-N","NameAliasMer":"BRD-K89109315","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89112856","pert_iname":"BRD-K89112856","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1O[C@H](CO)[C@@H](NC(=O)Nc2ccc3OCOc3c2)C=C1)c1ccccc1","inchi_key":"UDMIDSQAUXVXMN-JHGBEIFQSA-N","NameAliasMer":"BRD-K89112856","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89114227","pert_iname":"BRD-K89114227","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2ccc3OCOc3c2)CC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1","inchi_key":"WVRHSCPXBJSNMQ-CDXJDZJCSA-N","NameAliasMer":"BRD-K89114227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89122173","pert_iname":"BRD-K89122173","canonical_smiles":"CCCNC(=O)N1C[C@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"SWSDLRUKDZMMNR-TUNNFDKTSA-N","NameAliasMer":"BRD-K89122173","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89122409","pert_iname":"BRD-K89122409","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)c1ccncc1","inchi_key":"LURUAEVVSCDZBN-OYRHQHFDSA-N","NameAliasMer":"BRD-K89122409","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89133991","pert_iname":"BRD-K89133991","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4OCOc4c3)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C","inchi_key":"RXVPCSLMNQSOJP-FUMQJTLXSA-N","NameAliasMer":"BRD-K89133991","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89207838","pert_iname":"BRD-K89207838","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CN(C)C1)C(=O)Cc1ccccc1","inchi_key":"DAMHWQJDZOQZPO-HXUWFJFHSA-N","NameAliasMer":"BRD-K89207838","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89230185","pert_iname":"BRD-K89230185","canonical_smiles":"CO[C@H]1CC[C@H]2CCN(C)C(=O)CCCN(C)C(=O)c3cc(ccc3OC[C@@H]1O2)C#N","inchi_key":"ARXXSDYOSSAWCH-YYWHXJBOSA-N","NameAliasMer":"BRD-K89230185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89255395","pert_iname":"BRD-K89255395","canonical_smiles":"CN(C)Cc1cn(CC[C@H]2CC[C@H](NC(=O)Cc3cccnc3)[C@H](CO)O2)nn1","inchi_key":"NKPFHNDONDWVBL-QYZOEREBSA-N","NameAliasMer":"BRD-K89255395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89257372","pert_iname":"BRD-K89257372","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)C(=O)Nc3cccc4ccccc34)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"KYHZFTDIMWCHFE-BALWLHIASA-N","NameAliasMer":"BRD-K89257372","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89263606","pert_iname":"BRD-K89263606","canonical_smiles":"CC(=O)N1[C@H](CO)[C@H](c2ccccc2)C11CN(C1)C(=O)c1ccccn1","inchi_key":"VFSMDQOZXWCDPD-MSOLQXFVSA-N","NameAliasMer":"BRD-K89263606","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89266502","pert_iname":"BRD-K89266502","canonical_smiles":"O[C@@H]1CN[C@@H]2CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@H]2COC1","inchi_key":"VINMFOKKSKWMTO-MKXGPGLRSA-N","NameAliasMer":"BRD-K89266502","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89284683","pert_iname":"BRD-K89284683","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C","inchi_key":"XLOJZIOISXYGBL-YZIHRLCOSA-N","NameAliasMer":"BRD-K89284683","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89288521","pert_iname":"BRD-K89288521","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)C)cc3C1=O","inchi_key":"DRBRVKGUSIXHOZ-MAUQACMESA-N","NameAliasMer":"BRD-K89288521","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89298751","pert_iname":"BRD-K89298751","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)CC3CC3)[C@@H](C)CN([C@H](C)CO)C(=O)Cc2c1","inchi_key":"UCKREMIJSDYNRS-YZZKKUAISA-N","NameAliasMer":"BRD-K89298751","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89299922","pert_iname":"BRD-K89299922","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2nccs2)C=C[C@H]1NC(=O)c1cccc(F)c1","inchi_key":"UCAVQNBXNWPRQF-ZNMIVQPWSA-N","NameAliasMer":"BRD-K89299922","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89304341","pert_iname":"BRD-K89304341","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccn3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"FQDNKYOBJJPTQR-IMWIBFENSA-N","NameAliasMer":"BRD-K89304341","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89304832","pert_iname":"BRD-K89304832","canonical_smiles":"CC=Cc1cccc(c1)-c1nc(cc2CN([C@H](CCO)c12)C(=O)NC(C)C)C(=O)Nc1nccs1","inchi_key":"OXPQEJWZASRCPK-KOXUSJRISA-N","NameAliasMer":"BRD-K89304832","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89326053","pert_iname":"BRD-K89326053","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)Oc3ncc(C#Cc4ccccn4)cc3C1=O","inchi_key":"CLQLHKYRPGBFMB-SWYRRKHMSA-N","is_touchstone":0,"pubchem_cid":"54618798","NameAliasMer":"BRD-K89326053","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89332300","pert_iname":"BRD-K89332300","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]([C@H]1C(O)=O)N2C(=O)Nc1cc(F)ccc1F","inchi_key":"VFFJPMQBAVMOHZ-IDCXYZFESA-N","NameAliasMer":"BRD-K89332300","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89338967","pert_iname":"BRD-K89338967","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)C3CC3)cc2CC1=O","inchi_key":"DQZQMUYWPNMKBM-QEEYODRMSA-N","NameAliasMer":"BRD-K89338967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89344180","pert_iname":"BRD-K89344180","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"JZEVKSWSVNZKOH-XZSZPMDUSA-N","NameAliasMer":"BRD-K89344180","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89347234","pert_iname":"BRD-K89347234","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NCC3CC3)O[C@@H]2COc2ccc(NC(=O)NC3CCCC3)cc2C1=O","inchi_key":"OPKRVFTXMKZUJR-XKCSPQBFSA-N","NameAliasMer":"BRD-K89347234","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89354425","pert_iname":"BRD-K89354425","canonical_smiles":"CN1[C@@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)C#Cc1cccnc1)C(=O)C1CCCCC1","inchi_key":"RJPOOYBWNWFNOM-ZSQFBXSQSA-N","NameAliasMer":"BRD-K89354425","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89354557","pert_iname":"BRD-K89354557","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc3ncc(C#Cc4ccncc4)cc3C1=O","inchi_key":"BTVCLUFNXWPDPX-BCQCSXDESA-N","is_touchstone":0,"pubchem_cid":"54621966","NameAliasMer":"BRD-K89354557","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89361242","pert_iname":"BRD-K89361242","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc3ccc(NC(=O)CCN4CCOCC4)cc3CC1=O","inchi_key":"ZUUUVKJMPUIRPC-UXWDXCIHSA-N","NameAliasMer":"BRD-K89361242","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89386994","pert_iname":"BRD-K89386994","canonical_smiles":"CC(C)NC(=O)N[C@H]1C=C[C@H](CC(=O)NC2Cc3ccccc3C2)O[C@H]1CO","inchi_key":"PBTCYEHOLZFKGG-QYZOEREBSA-N","NameAliasMer":"BRD-K89386994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89388769","pert_iname":"BRD-K89388769","canonical_smiles":"CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1","inchi_key":"PIEMZAFCKVBYBS-YVHKJVDXSA-N","NameAliasMer":"BRD-K89388769","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89390280","pert_iname":"BRD-K89390280","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc3ncc(cc3C1=O)c4ccccc4F","inchi_key":"NAZKFJIDOIPBCY-LZJCXSABSA-N","is_touchstone":0,"pubchem_cid":"54619477","NameAliasMer":"BRD-K89390280","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89399567","pert_iname":"BRD-K89399567","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@H]([C@@H]1C(=O)Nc1ccc(cc1)-c1ccccc1)N2Cc1ccncc1","inchi_key":"QNNNGHWPHFGBDZ-QNEBNACWSA-N","NameAliasMer":"BRD-K89399567","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89409550","pert_iname":"BRD-K89409550","canonical_smiles":"COc1ccc(NC(=O)Nc2cccc3C(=O)N(C[C@@H](C)[C@H](CN(C)Cc4ccc5OCOc5c4)Oc23)[C@H](C)CO)cc1","inchi_key":"QWIQMHSQTXUQBK-RLCGNTSFSA-N","NameAliasMer":"BRD-K89409550","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89432015","pert_iname":"BRD-K89432015","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H](C)N(C[C@H]1C)C(C)=O","inchi_key":"MGTDWSJKTZULMI-HOZJOUCCSA-N","NameAliasMer":"BRD-K89432015","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89469595","pert_iname":"BRD-K89469595","canonical_smiles":"COCC#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)Nc1ccccc1F","inchi_key":"JQIVWCFXIXDPKG-XPNTWCBSSA-N","NameAliasMer":"BRD-K89469595","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89486464","pert_iname":"BRD-K89486464","canonical_smiles":"Oc1ccc(cc1O)C2=CCNCC2","inchi_key":"AKKRSTJTLDPQNP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"13359061","chembl_id":"CHEMBL1717687","molregno":1098418,"PubChem_ID":13359061,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K89486464","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89489862","pert_iname":"BRD-K89489862","canonical_smiles":"CN1[C@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"XUZKWORPTAYLRR-CWDLOFLHSA-N","NameAliasMer":"BRD-K89489862","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89499048","pert_iname":"BRD-K89499048","canonical_smiles":"COc1ccc(cc1)C(=O)N1C[C@H]2[C@H]([C@@H](CO)N2Cc2ccc(Cl)cc2)c2ccccc12","inchi_key":"JBDQNBWFIJYPAM-ISJGIBHGSA-N","NameAliasMer":"BRD-K89499048","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89502948","pert_iname":"BRD-K89502948","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"VGVIGMMHZQAXDN-YDIMBITNSA-N","NameAliasMer":"BRD-K89502948","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89507938","pert_iname":"BRD-K89507938","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@H]([C@@H]1C(=O)N1CCOCC1)N2Cc1cccc(Cl)c1","inchi_key":"JHNJYMNWNCZPKL-HVJHZFLKSA-N","NameAliasMer":"BRD-K89507938","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89536088","pert_iname":"BRD-K89536088","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2C(=O)O)Oc3ncc(Br)cc3C1=O","inchi_key":"NTJUTHLQVNPFFN-SIFCLUCFSA-N","NameAliasMer":"BRD-K89536088","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89546934","pert_iname":"BRD-K89546934","canonical_smiles":"Fc1ccc(cn1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12","inchi_key":"CUSXHGAVGIBTFT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338840","NameAliasMer":"BRD-K89546934","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89550909","pert_iname":"BRD-K89550909","canonical_smiles":"OC[C@H]1N(Cc2ccccn2)C2(CN(C(=O)CC3CC3)C2)[C@H]1c1ccccc1","inchi_key":"WUXVANVITFJQQY-IRLDBZIGSA-N","NameAliasMer":"BRD-K89550909","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89555807","pert_iname":"BRD-K89555807","canonical_smiles":"CCCNC(=O)N1CC2(C1)[C@@H]([C@H](CO)N2Cc1ccccn1)c1ccccc1","inchi_key":"YGYMJHANAHVBIU-VQTJNVASSA-N","NameAliasMer":"BRD-K89555807","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89562272","pert_iname":"BRD-K89562272","canonical_smiles":"CCC(=O)N1CC2(C1)[C@H]([C@@H](CO)N2C(=O)COC)c1ccc(cc1)C1=CCCC1","inchi_key":"YTSNREZWCLYNLJ-KNQAVFIVSA-N","NameAliasMer":"BRD-K89562272","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89562681","pert_iname":"BRD-K89562681","canonical_smiles":"Fc1ccccc1-c1ccc(cc1)[C@@H]1[C@H]2CN(Cc3ccccn3)C[C@@H]1N2","inchi_key":"FDHHHBRZAAIRJQ-NUNAXRQHSA-N","NameAliasMer":"BRD-K89562681","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89567872","pert_iname":"BRD-K89567872","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]2C[C@@H]3[C@@H](Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34)[C@H](CO)O2","inchi_key":"CRNISVWSFUFTQR-BYAUNOKSSA-N","NameAliasMer":"BRD-K89567872","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89595887","pert_iname":"BRD-K89595887","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCc3cn(CCCC1=O)nn3","inchi_key":"NSEOCVGIAYKUAZ-ABSDTBQOSA-N","NameAliasMer":"BRD-K89595887","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89599747","pert_iname":"BRD-K89599747","canonical_smiles":"COC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NS(=O)(=O)C)cc23)[C@@H](CO)O1","inchi_key":"STSQWNRYWIJNCW-AEKOTVAKSA-N","NameAliasMer":"BRD-K89599747","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89606138","pert_iname":"BRD-K89606138","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1cccc(c1)-c1nc(cc2CN([C@@H](CCO)c12)[S@@](=O)C(C)(C)C)C(=O)NC1CCCCC1","inchi_key":"BMIDXELBLGAQFU-PDWOKFFSSA-N","NameAliasMer":"BRD-K89606138","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89609393","pert_iname":"BRD-K89609393","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@H]2CO)cc1","inchi_key":"CXRYDROHJOKZNG-QFUCXCTJSA-N","NameAliasMer":"BRD-K89609393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89621861","pert_iname":"BRD-K89621861","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)Cc5ccncc5)cc34)[C@@H](CO)O2","inchi_key":"LVKYMQHIUYSGLY-RLCNXLTRSA-N","NameAliasMer":"BRD-K89621861","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89624539","pert_iname":"BRD-K89624539","canonical_smiles":"CCCNC(=O)N(C)C[C@H]1[C@@H]([C@@H](CO)N1C(=O)c1ccccc1)c1ccccc1","inchi_key":"HCPOJXUXGPDORV-HBMCJLEFSA-N","NameAliasMer":"BRD-K89624539","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89627562","pert_iname":"BRD-K89627562","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccc5OCOc5c4)O[C@@H]3CO)c2c1","inchi_key":"ZGEAGHWTKPKCOK-HNJJPSDCSA-N","NameAliasMer":"BRD-K89627562","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89631978","pert_iname":"BRD-K89631978","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)NCCc3ccccc3)CC[C@@H]2N(Cc2ccc(Cl)cc2)C1","inchi_key":"CXJRMLHIKXWLHJ-WSOYEBOPSA-N","NameAliasMer":"BRD-K89631978","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89637659","pert_iname":"BRD-K89637659","canonical_smiles":"CN1[C@H]2CC[C@H](CC(O)=O)O[C@@H]2COc2ccc(NS(=O)(=O)c3ccccc3C)cc2C1=O","inchi_key":"RXPZKEATMSRBBD-IMFGXOCKSA-N","NameAliasMer":"BRD-K89637659","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89637993","pert_iname":"BRD-K89637993","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)c3ccccc3)Oc4ncc(C#CCN(C)C)cc4C1=O","inchi_key":"IKGSUPSSSGZUEK-NTWBYJAHSA-N","is_touchstone":0,"pubchem_cid":"54622909","NameAliasMer":"BRD-K89637993","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89644093","pert_iname":"BRD-K89644093","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@@H]2N(Cc2ccc3OCOc3c2)C1","inchi_key":"TYHBJRPCTKOJBR-QTDGGUCWSA-N","NameAliasMer":"BRD-K89644093","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89674009","pert_iname":"BRD-K89674009","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"QSJJIXXWPSYZRO-JHOJWFKBSA-N","NameAliasMer":"BRD-K89674009","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89675250","pert_iname":"BRD-K89675250","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)C(=O)CCCN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"AIBBTECRVWULHH-JLMYGFKKSA-N","NameAliasMer":"BRD-K89675250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89676402","pert_iname":"BRD-K89676402","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)[C@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)OC","inchi_key":"XYLRKRISJMFHFX-HTFPWXHTSA-N","NameAliasMer":"BRD-K89676402","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89679058","pert_iname":"BRD-K89679058","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]1C)OC","inchi_key":"ZGJMWZDWXNCIBA-PNCHPQGNSA-N","NameAliasMer":"BRD-K89679058","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89692527","pert_iname":"BRD-K89692527","canonical_smiles":"O[C@H]1CN[C@H]2CC[C@@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2COC1","inchi_key":"VINMFOKKSKWMTO-CADBVGFASA-N","NameAliasMer":"BRD-K89692527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89692698","pert_iname":"BRD-K89692698","canonical_smiles":"C1CN(CCO1)c2nnc(c3ccccc3)c(n2)c4ccccc4","inchi_key":"XAYFWWVZSYKDIS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2842253","chembl_id":"CHEMBL1526042","molregno":949926,"PubChem_ID":2842253,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K89692698","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89696951","pert_iname":"BRD-K89696951","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N(C[C@@H]2C)[C@H](C)CO","inchi_key":"ZVGZXOHQIINXMB-ISCCLHIJSA-N","is_touchstone":0,"pubchem_cid":"44491888","NameAliasMer":"BRD-K89696951","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89958315","pert_iname":"BRD-K89958315","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)CC[C@H]12","inchi_key":"LOPBZILAZMWERO-FUCIELGGSA-N","NameAliasMer":"BRD-K89958315","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89960068","pert_iname":"BRD-K89960068","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@H]2N(CC2CC2)[C@H]1C(=O)Nc1ccc(cc1)-c1ccccc1","inchi_key":"SJOVMCPVBGRFMC-JUIYCPNDSA-N","NameAliasMer":"BRD-K89960068","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89960860","pert_iname":"BRD-K89960860","canonical_smiles":"CN1[C@H](CO)[C@H]2CCN([C@H]2c2cc(Br)ccc12)C(=O)C1CCCCC1","inchi_key":"BKTNQFPVSPQVST-ATZDWAIDSA-N","NameAliasMer":"BRD-K89960860","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89966732","pert_iname":"BRD-K89966732","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)NC4CCCCC4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"ZMXRTTQUHKREAD-GBJJYOARSA-N","is_touchstone":0,"pubchem_cid":"44497370","NameAliasMer":"BRD-K89966732","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89995901","pert_iname":"BRD-K89995901","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc3ncc(C#CC4CCCCC4)cc3C1=O","inchi_key":"FWJMPRMSYCMNDB-LGVUCKNBSA-N","NameAliasMer":"BRD-K89995901","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89998644","pert_iname":"BRD-K89998644","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)NC(C)C","inchi_key":"CYXOTKWKLUXHGN-YVHKJVDXSA-N","NameAliasMer":"BRD-K89998644","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90004145","pert_iname":"BRD-K90004145","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CCc1ccccc1","inchi_key":"YMDLGNDEUAJUCM-BEKAIBRUSA-N","NameAliasMer":"BRD-K90004145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90004840","pert_iname":"BRD-K90004840","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)C3CCOCC3)c3ccccc23)N1Cc1ccc(Cl)cc1","inchi_key":"KGAZZJOVSJKWCZ-RJGXRXQPSA-N","NameAliasMer":"BRD-K90004840","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90008192","pert_iname":"BRD-K90008192","canonical_smiles":"OC[C@@H]1[C@H](c2ccccc2)C2(CN(C2)C(=O)C2CCOCC2)N1Cc1ccccc1F","inchi_key":"DGNOTBMHYXHUKB-PKTZIBPZSA-N","NameAliasMer":"BRD-K90008192","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90028787","pert_iname":"BRD-K90028787","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C)OCc2ccccc2-c3ccccc3C1=O","inchi_key":"PBZGESVUNIXUSB-LLJLJFOGSA-N","NameAliasMer":"BRD-K90028787","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K90045406","pert_iname":"BRD-K90045406","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N(C(=O)c2ccccn2)C11CN(CCC(F)(F)F)C1","inchi_key":"CJVCPBULMXGFOT-IIFSEDPUSA-N","NameAliasMer":"BRD-K90045406","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90046234","pert_iname":"BRD-K90046234","canonical_smiles":"CC(C)NC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2CCC(F)(F)F)c1ccccc1","inchi_key":"YZAOSHCLUDBABW-HZPDHXFCSA-N","NameAliasMer":"BRD-K90046234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90061989","pert_iname":"BRD-K90061989","canonical_smiles":"CC(C)NC(=O)N[C@@H]1C=C[C@H](CC(=O)NC2Cc3ccccc3C2)O[C@@H]1CO","inchi_key":"PBTCYEHOLZFKGG-GUDVDZBRSA-N","NameAliasMer":"BRD-K90061989","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90064059","pert_iname":"BRD-K90064059","canonical_smiles":"COCC(=O)N1[C@@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)-c1cccnc1","inchi_key":"NONDGOMIDWLUNU-ZIFCJYIRSA-N","NameAliasMer":"BRD-K90064059","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K90136643","pert_iname":"BRD-K90136643","canonical_smiles":"COc1ccc(C[C@@H]2CCn3cc(COC[C@H](NC2=O)c2ccccc2)nn3)cc1","inchi_key":"ULAPSIWOROLXDY-UGKGYDQZSA-N","NameAliasMer":"BRD-K90136643","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K90141430","pert_iname":"BRD-K90141430","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@H](CC(=O)NCCN3CCCCC3)CC[C@H]2N(C1)S(=O)(=O)c1ccccc1","inchi_key":"BTHNBOLPOQRYCE-RLBLXZPPSA-N","NameAliasMer":"BRD-K90141430","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K90168790","pert_iname":"BRD-K90168790","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CCCCN12)C(=O)CN1CCOCC1)c1ccc(Br)cc1","inchi_key":"KXKKPFBBPZKNMX-SBHAEUEKSA-N","NameAliasMer":"BRD-K90168790","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K90194420","pert_iname":"BRD-K90194420","canonical_smiles":"COCC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(Cc3ccncc3)C[C@H]12","inchi_key":"WBNOWOOYVTXOTG-DSITVLBTSA-N","NameAliasMer":"BRD-K90194420","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90198040","pert_iname":"BRD-K90198040","canonical_smiles":"CCCNC(=O)N1[C@H](CO)[C@H](c2ccccc2)C11CN(C1)C(=O)C1CCCCC1","inchi_key":"PSCGPEDQCGKLHW-UXHICEINSA-N","NameAliasMer":"BRD-K90198040","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K90208654","pert_iname":"BRD-K90208654","canonical_smiles":"CC(C)NC(=O)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H](CO)O1","inchi_key":"URVFCIGKBRHLNA-PMVMPFDFSA-N","NameAliasMer":"BRD-K90208654","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K90233481","pert_iname":"BRD-K90233481","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(nn2)C2CCCCC2)O[C@H]1CO","inchi_key":"HBWIVVUPODMQBV-JQVVWYNYSA-N","NameAliasMer":"BRD-K90233481","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90234489","pert_iname":"BRD-K90234489","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@@H](C)Oc4ccc(NC(=O)Nc5ccccc5)cc4C1=O","inchi_key":"CKAVSIOSJSZLML-MZXQNBQBSA-N","is_touchstone":0,"pubchem_cid":"44502951","NameAliasMer":"BRD-K90234489","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K90256762","pert_iname":"BRD-K90256762","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"WCMOVSVGEGOMDB-MSZDEVHKSA-N","NameAliasMer":"BRD-K90256762","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90259550","pert_iname":"BRD-K90259550","canonical_smiles":"COc1ccccc1C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N([C@@H]1C#N)C(=O)C1CC1","inchi_key":"VFHDDKSZNLSDOB-MQSCRBSSSA-N","NameAliasMer":"BRD-K90259550","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90281509","pert_iname":"BRD-K90281509","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccccc4)cc3C1=O","inchi_key":"LFSFSXVVLAKPPY-MQBJWECPSA-N","is_touchstone":0,"pubchem_cid":"44501519","NameAliasMer":"BRD-K90281509","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90305015","pert_iname":"BRD-K90305015","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]2N(C1)C(=O)c1cc(Cl)cc(Cl)c1","inchi_key":"RFSVTUPSJXWLCE-RCTAOEEJSA-N","NameAliasMer":"BRD-K90305015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90310644","pert_iname":"BRD-K90310644","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C1=O","inchi_key":"LXRLVBFXBBYPLC-GTNJKRJXSA-N","is_touchstone":0,"pubchem_cid":"44487847","NameAliasMer":"BRD-K90310644","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90329522","pert_iname":"BRD-K90329522","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"DGSOXKKLHVIDDH-PWSZPPJVSA-N","NameAliasMer":"BRD-K90329522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90338784","pert_iname":"BRD-K90338784","canonical_smiles":"COc1cccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)O[C@H]2CO)c1","inchi_key":"HIZAXMBYTZOIAT-ZNZIZOMTSA-N","NameAliasMer":"BRD-K90338784","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90341035","pert_iname":"BRD-K90341035","canonical_smiles":"COCC(=O)N1CC2(C1)[C@H]([C@H](CO)N2C(=O)COC)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"GYMYVWYUEUGNPR-REWPJTCUSA-N","NameAliasMer":"BRD-K90341035","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90361987","pert_iname":"BRD-K90361987","canonical_smiles":"OC[C@H]1[C@@H]([C@@H](C#N)N1C(=O)CN1CCOCC1)c1ccc(cc1)C1=CCCCC1","inchi_key":"FZARLNUCAVCJAO-FUPPJEDESA-N","is_touchstone":0,"pubchem_cid":"54650443","NameAliasMer":"BRD-K90361987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90365097","pert_iname":"BRD-K90365097","canonical_smiles":"CCC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2C(=O)NC(C)C)c1ccccc1","inchi_key":"VTNWJIKWMRYGDU-NVXWUHKLSA-N","NameAliasMer":"BRD-K90365097","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90381642","pert_iname":"BRD-K90381642","canonical_smiles":"CS(=O)(=O)N1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]12)C(O)=O","inchi_key":"PCISDUIZPJCQMU-DIECFANBSA-N","NameAliasMer":"BRD-K90381642","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90397906","pert_iname":"BRD-K90397906","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)c1cnccn1)c1ccc(cc1)C#CC1CC1","inchi_key":"VCUIMTGMOAETOU-SJBKTWHCSA-N","NameAliasMer":"BRD-K90397906","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90410459","pert_iname":"BRD-K90410459","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1","inchi_key":"WOMWNJCZYVCUPK-PFATUAPWSA-N","NameAliasMer":"BRD-K90410459","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90417358","pert_iname":"BRD-K90417358","canonical_smiles":"CCC(=O)N1C[C@]2(CN(Cc3ccc(F)cc3)C2)c2c([C@@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"FTACQXCIEUQBTI-QFIPXVFZSA-N","NameAliasMer":"BRD-K90417358","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90417362","pert_iname":"BRD-K90417362","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)Oc3c(NC(=O)c4nc5ccccc5s4)cccc3C1=O","inchi_key":"BISFDMSYVJMUON-SAHWJRBASA-N","is_touchstone":0,"pubchem_cid":"44489186","NameAliasMer":"BRD-K90417362","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90424352","pert_iname":"BRD-K90424352","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H](CNC(=O)c2ccccn2)N1Cc1cccnc1)c1ccccc1","inchi_key":"SYVBQOCIBBMOLP-YPAWHYETSA-N","is_touchstone":0,"pubchem_cid":"54651215","NameAliasMer":"BRD-K90424352","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90430314","pert_iname":"BRD-K90430314","canonical_smiles":"COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1C(=O)O","inchi_key":"XXOJFDXWTRAJPB-LDADJPATSA-N","is_touchstone":0,"pubchem_cid":"23807495","NameAliasMer":"BRD-K90430314","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90431990","pert_iname":"BRD-K90431990","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]12","inchi_key":"PLPDORRRKBPITR-NKLDQQJQSA-N","NameAliasMer":"BRD-K90431990","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90445273","pert_iname":"BRD-K90445273","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc3cc(ccc3S1(=O)=O)c4ccccc4C","inchi_key":"RIEPFGYATXCXRE-FYQCMVGJSA-N","NameAliasMer":"BRD-K90445273","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90446118","pert_iname":"BRD-K90446118","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc4ccc(NC(=O)Nc5ccc6OCOc6c5)cc4C1=O","inchi_key":"ITDNMFIUSPAAPJ-JNVQPCQUSA-N","is_touchstone":0,"pubchem_cid":"44501122","NameAliasMer":"BRD-K90446118","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90446130","pert_iname":"BRD-K90446130","canonical_smiles":"CCN(Cc1cccs1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1","inchi_key":"KBEZZFIQPRMPRG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138078","NameAliasMer":"BRD-K90446130","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90463980","pert_iname":"BRD-K90463980","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)c1ccc(F)cc1","inchi_key":"CREOWEDUZDMJSE-PKTNWEFCSA-N","NameAliasMer":"BRD-K90463980","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90466405","pert_iname":"BRD-K90466405","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)O)C[C@@H]2[C@H]1Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23","inchi_key":"RRHNJWQDAKAZMZ-LBLLVPRASA-N","NameAliasMer":"BRD-K90466405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90469014","pert_iname":"BRD-K90469014","canonical_smiles":"CCc1csc(n1)N1[C@@H](CO)[C@@H]([C@@H]1C#N)c1ccc(cc1)C1=CCCC1","inchi_key":"OJTGKSLRGSSVTQ-SLFFLAALSA-N","is_touchstone":0,"pubchem_cid":"54650542","NameAliasMer":"BRD-K90469014","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90496835","pert_iname":"BRD-K90496835","canonical_smiles":"CCN1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]12)C(=O)NCCc1cn(C)cn1","inchi_key":"QCFMKJOQGAVCFD-CJTFWIGWSA-N","NameAliasMer":"BRD-K90496835","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K90526552","pert_iname":"BRD-K90526552","canonical_smiles":"OC[C@@H]1N(Cc2ccccn2)C2(CN(C2)C(=O)c2cccc(F)c2)[C@@H]1c1ccccc1","inchi_key":"XGAGPUGBXVVIKK-XZOQPEGZSA-N","NameAliasMer":"BRD-K90526552","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K90665148","pert_iname":"BRD-K90665148","canonical_smiles":"OC[C@@H]1N[C@@H](CNC(=O)CN2CCOCC2)[C@@H]1c1ccc(cc1)-c1ccccc1","inchi_key":"WBIVFKFYLCPPOR-FUDKSRODSA-N","NameAliasMer":"BRD-K90665148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90667125","pert_iname":"BRD-K90667125","canonical_smiles":"CCOc1ccc(cc1)-c1nc(CSCC(=O)NC2CCC2)c(C)o1","inchi_key":"UXSLSAJWOMPYKL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"50898021","NameAliasMer":"BRD-K90667125","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90671064","pert_iname":"BRD-K90671064","canonical_smiles":"CN(C)CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2CC1CC1","inchi_key":"FYGCWFQCJMSVAD-SMMRIJLZSA-N","NameAliasMer":"BRD-K90671064","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K90692502","pert_iname":"BRD-K90692502","canonical_smiles":"Fc1cccc(F)c1S(=O)(=O)NCCCNS(=O)(=O)c2ccc3OCCOc3c2","inchi_key":"PWGUCNUXQHYXPI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25243781","chembl_id":"CHEMBL1091794","molregno":620070,"PubChem_ID":25243781,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K90692502","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K90721481","pert_iname":"BRD-K90721481","canonical_smiles":"CC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C11CN(C1)S(=O)(=O)c1ccccc1","inchi_key":"MUKCLCVASPYAHJ-RTBURBONSA-N","NameAliasMer":"BRD-K90721481","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90733601","pert_iname":"BRD-K90733601","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(cc1)-c1ccc(cc1)C(=O)N(C)C","inchi_key":"IVAIQDPURPPSLV-XNSYCPOSSA-N","NameAliasMer":"BRD-K90733601","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K90734182","pert_iname":"BRD-K90734182","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"NUFPJBMQCUUNGC-OAGJSAJJSA-N","is_touchstone":0,"pubchem_cid":"54615956","NameAliasMer":"BRD-K90734182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90735586","pert_iname":"BRD-K90735586","canonical_smiles":"C1C=C(Nc2nnnn12)c3ccccc3","inchi_key":"WTFRYRFNRVFFEJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5398113","NameAliasMer":"BRD-K90735586","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90736214","pert_iname":"BRD-K90736214","canonical_smiles":"O=S(=O)(N1CCN(CC1)S(=O)(=O)c1ccc2OCCOc2c1)c1ccccc1","inchi_key":"LPTXNCIBYRGGBT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25243713","chembl_id":"CHEMBL1094006","molregno":619729,"PubChem_ID":25243713,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K90736214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90748376","pert_iname":"BRD-K90748376","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)C(=O)NC3CCCCC3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"STZYNHZFNFWBAK-XZSZPMDUSA-N","NameAliasMer":"BRD-K90748376","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90761527","pert_iname":"BRD-K90761527","canonical_smiles":"CCCC(=O)N1C[C@@]2(C1)CN([C@H](CO)c1[nH]c3cc(OC)ccc3c21)S(=O)(=O)c1ccc(C)cc1","inchi_key":"FYGQAXXLYGAJET-JOCHJYFZSA-N","NameAliasMer":"BRD-K90761527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90781287","pert_iname":"BRD-K90781287","canonical_smiles":"CCN1[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)Nc1ccccc1","inchi_key":"OPFBOJMKCVWWQL-KZKAQZJJSA-N","NameAliasMer":"BRD-K90781287","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90787403","pert_iname":"BRD-K90787403","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@@H]1CN(Cc1ccc(F)cc1)CC2=O","inchi_key":"HFXWOQOWUWFQKI-QLBSFSJZSA-N","NameAliasMer":"BRD-K90787403","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90805324","pert_iname":"BRD-K90805324","canonical_smiles":"CCc1cnc(s1)N1[C@@H](CO)[C@@H]([C@@H]1C#N)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"IQRVCTXELZIWDH-PCCBWWKXSA-N","NameAliasMer":"BRD-K90805324","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90819764","pert_iname":"BRD-K90819764","canonical_smiles":"CCN1C[C@H]2[C@H]([C@H](CO)N2C(=O)C1)c1ccc(Br)cc1","inchi_key":"YPNLXOUGQFNUKR-KCQAQPDRSA-N","NameAliasMer":"BRD-K90819764","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90826279","pert_iname":"BRD-K90826279","canonical_smiles":"Cc1nc(SCc2nc3ccccc3[nH]2)c4oc5ccccc5c4n1","inchi_key":"FSHFRKKIBVABAJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"664279","chembl_id":"CHEMBL1574971","molregno":998855,"PubChem_ID":664279,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K90826279","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90827020","pert_iname":"BRD-K90827020","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)Oc4cc(ccc4S1(=O)=O)C5=CCCCC5","inchi_key":"ZBKDHRFNQBVZSS-OWOAZTCBSA-N","NameAliasMer":"BRD-K90827020","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K90842913","pert_iname":"BRD-K90842913","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H]3O[C@H](CC(=O)N4CCc5ccccc5C4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"HUCZTLCWVGQLCW-RSEQLOHWSA-N","NameAliasMer":"BRD-K90842913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90848748","pert_iname":"BRD-K90848748","canonical_smiles":"CN(C)c1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)O)O[C@H]3CO)c2c1","inchi_key":"MUGALHVVQCOZES-IFXMJZAHSA-N","NameAliasMer":"BRD-K90848748","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90849765","pert_iname":"BRD-K90849765","canonical_smiles":"OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5","inchi_key":"VLPQQABTJITFIP-GRKNLSHJSA-N","is_touchstone":0,"pubchem_cid":"23835417","NameAliasMer":"BRD-K90849765","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90849880","pert_iname":"BRD-K90849880","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc3cc(Br)ccc3S1(=O)=O","inchi_key":"YXMZKKBYJQSMSA-STXHMFSFSA-N","NameAliasMer":"BRD-K90849880","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90871122","pert_iname":"BRD-K90871122","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@@H]2N(C1)C(=O)c1ccc(F)cc1","inchi_key":"HWBWJNULPIZKLY-XSDIEEQYSA-N","NameAliasMer":"BRD-K90871122","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K91124206","pert_iname":"BRD-K91124206","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc3c(cccc3C1=O)N(C)C","inchi_key":"LUEDFXFVYWVEMN-JBYIUTFZSA-N","NameAliasMer":"BRD-K91124206","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K91188527","pert_iname":"BRD-K91188527","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)Cc1cccnc1","inchi_key":"XXZJPGUPXRETOH-YHGPEZAFSA-N","NameAliasMer":"BRD-K91188527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91194423","pert_iname":"BRD-K91194423","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO","inchi_key":"XCDRDXJNPKYISK-QFIXIFRTSA-N","NameAliasMer":"BRD-K91194423","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91194707","pert_iname":"BRD-K91194707","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ccc(NC(=O)Cc4ccccc4)cc3C1=O","inchi_key":"NFIXFXCEHGPRBV-DKGMKSHISA-N","NameAliasMer":"BRD-K91194707","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91201009","pert_iname":"BRD-K91201009","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCc3cn(CCCC1=O)nn3","inchi_key":"GMDADKPJAYHJFG-WOIUINJBSA-N","NameAliasMer":"BRD-K91201009","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91224798","pert_iname":"BRD-K91224798","canonical_smiles":"C(N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(C=Cc2ccccc2)cc1)c1ccc2OCOc2c1","inchi_key":"TZCNQHQFHJRCDL-JTSFKACMSA-N","NameAliasMer":"BRD-K91224798","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K91264756","pert_iname":"BRD-K91264756","canonical_smiles":"CCCOc1ccc(Cl)cc1Nc2nc(NCCO)nc(n2)N3CCCC3","inchi_key":"NXEKZBMPMPBIGJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24747181","chembl_id":"CHEMBL1891432","molregno":1232003,"PubChem_ID":24747181,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K91264756","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K91443444","pert_iname":"BRD-K91443444","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@H]2C)[C@H](C)CO)nn3","inchi_key":"RLIRIECCVMDDQV-JBYIUTFZSA-N","NameAliasMer":"BRD-K91443444","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K91454871","pert_iname":"BRD-K91454871","canonical_smiles":"C(N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1ccncc1)c1ccccc1","inchi_key":"YTKXGOHYQXREHC-JKHIJQBDSA-N","is_touchstone":0,"pubchem_cid":"60185512","NameAliasMer":"BRD-K91454871","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91461129","pert_iname":"BRD-K91461129","canonical_smiles":"CCCC(=O)N1C[C@@]2(C1)CN([C@@H](CO)c1c2c2ccc(OC)cc2n1C)C(=O)Nc1cccc(F)c1","inchi_key":"UUOQJBGZVSDHFR-QFIPXVFZSA-N","is_touchstone":0,"pubchem_cid":"60190220","NameAliasMer":"BRD-K91461129","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K91535031","pert_iname":"BRD-K91535031","canonical_smiles":"COc1cccc(CNC(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NS(=O)(=O)c5ccccc5F)cc4C(=O)N3C)O2)c1","inchi_key":"MRUYUJCJGOFQDV-RIACCQAKSA-N","NameAliasMer":"BRD-K91535031","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K91627479","pert_iname":"BRD-K91627479","canonical_smiles":"CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C","inchi_key":"MRYDESPSWZCGBB-AZHAFVHUSA-N","NameAliasMer":"BRD-K91627479","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91633589","pert_iname":"BRD-K91633589","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)CC[C@H]2N(C1)S(=O)(=O)c1ccccc1","inchi_key":"XFJSJULDCDPUBQ-PSXRRJEGSA-N","is_touchstone":0,"pubchem_cid":"54659596","NameAliasMer":"BRD-K91633589","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91648652","pert_iname":"BRD-K91648652","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)C[C@H](CC(=O)N(C)C[C@@H]1O2)c1ccccc1)C#N","inchi_key":"CIRYYAWURCKBQH-IDJLGEMNSA-N","NameAliasMer":"BRD-K91648652","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K92134560","pert_iname":"BRD-K92134560","canonical_smiles":"CC(C)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)NC2Cc3ccccc3C2)O[C@H]1CO","inchi_key":"PBTCYEHOLZFKGG-OTWHNJEPSA-N","NameAliasMer":"BRD-K92134560","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K92135892","pert_iname":"BRD-K92135892","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)OCc3cn(CCCC1=O)nn3","inchi_key":"HYLLQKBLPQWSSO-LZJOCLMNSA-N","NameAliasMer":"BRD-K92135892","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K92202681","pert_iname":"BRD-K92202681","canonical_smiles":"COc1ccc(C[C@H]2CCn3cc(COC[C@H](NC2=O)C(C)C)nn3)cc1","inchi_key":"BUJNRAADAGIHRJ-APWZRJJASA-N","NameAliasMer":"BRD-K92202681","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K92208021","pert_iname":"BRD-K92208021","canonical_smiles":"COCC#Cc1ccc2c(O[C@H](CN(C)S(=O)(=O)c3ccc(OC)cc3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"NHORSMPXTAJMFN-ZYLNGJIFSA-N","NameAliasMer":"BRD-K92208021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92209998","pert_iname":"BRD-K92209998","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3ccc(cc3)-c3ccccc3)ccc2OC[C@H]1C)OC","inchi_key":"RAFMLKNPZZMZRA-IQLGONJTSA-N","NameAliasMer":"BRD-K92209998","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K92232855","pert_iname":"BRD-K92232855","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO)N(C)C","inchi_key":"RCIJUMNSSGEJFF-WWMYMODYSA-N","is_touchstone":0,"pubchem_cid":"44487610","NameAliasMer":"BRD-K92232855","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92242945","pert_iname":"BRD-K92242945","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)Nc1cccc(F)c1","inchi_key":"MFEFQCSBYWGWRQ-MZKUHISZSA-N","NameAliasMer":"BRD-K92242945","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K92277566","pert_iname":"BRD-K92277566","canonical_smiles":"CN(C(C)=O)C[C@@H]1N(C(C)=O)[C@H](CO)[C@H]1c1ccc(cc1)-c1cccc(C#N)c1","inchi_key":"JPEKQWMSQCEZSD-ZRBLBEILSA-N","NameAliasMer":"BRD-K92277566","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K92302554","pert_iname":"BRD-K92302554","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC1)C(=O)c1ccccc1)C(=O)c1cccc(F)c1","inchi_key":"ZYYBHLVWCREXQP-SANMLTNESA-N","is_touchstone":0,"pubchem_cid":"60184116","NameAliasMer":"BRD-K92302554","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K92326486","pert_iname":"BRD-K92326486","canonical_smiles":"NCCc1cccc2ccc(O)cc12","inchi_key":"ZXZAVAINGDXZPV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"10058277","NameAliasMer":"BRD-K92326486","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92327934","pert_iname":"BRD-K92327934","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","inchi_key":"SSDPHNXAXFTDFA-GMERYBDXSA-N","is_touchstone":0,"pubchem_cid":"44620669","NameAliasMer":"BRD-K92327934","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92331543","pert_iname":"BRD-K92331543","canonical_smiles":"O=C(N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(C=Cc2ccccc2)cc1)c1cnccn1","inchi_key":"TVLOWHGESUOYRI-RVPMJHOHSA-N","NameAliasMer":"BRD-K92331543","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92333822","pert_iname":"BRD-K92333822","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(ccc1N(C)[C@@H]2CO)C#Cc1cccnc1","inchi_key":"XFZXYNJZDQRLIG-RNJDCESWSA-N","NameAliasMer":"BRD-K92333822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92334440","pert_iname":"BRD-K92334440","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)NCCOC)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"RVSYYJUWHXUHRD-HHXXYDBFSA-N","NameAliasMer":"BRD-K92334440","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92347680","pert_iname":"BRD-K92347680","canonical_smiles":"CCCNC(=O)N1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]12)C(=O)N1CCCCC1","inchi_key":"VKYOLVDQZLNZRC-CJTFWIGWSA-N","NameAliasMer":"BRD-K92347680","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K92754298","pert_iname":"BRD-K92754298","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]2N(C1)C(=O)c1cc(Cl)cc(Cl)c1","inchi_key":"RFSVTUPSJXWLCE-OJJQZRKESA-N","NameAliasMer":"BRD-K92754298","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K92986600","pert_iname":"BRD-K92986600","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1","inchi_key":"VZLRHERICGIZBB-RCCFBDPRSA-N","NameAliasMer":"BRD-K92986600","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K93000597","pert_iname":"BRD-K93000597","canonical_smiles":"CC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C11CN(Cc2ccc(Cl)cc2)C1","inchi_key":"NZNKLGUAWMZMPQ-WOJBJXKFSA-N","NameAliasMer":"BRD-K93000597","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93007240","pert_iname":"BRD-K93007240","canonical_smiles":"CCCNC(=O)N[C@@H]1CC[C@H](CCn2cc(nn2)-c2cccc(F)c2)O[C@@H]1CO","inchi_key":"BSYBIQMXMHXRRQ-ZHALLVOQSA-N","NameAliasMer":"BRD-K93007240","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93011030","pert_iname":"BRD-K93011030","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"BXWHKXPVJGEBOL-VPYPWEPUSA-N","NameAliasMer":"BRD-K93011030","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93011670","pert_iname":"BRD-K93011670","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)Oc4cc(ccc4S1(=O)=O)C5=CCCCC5","inchi_key":"ZBKDHRFNQBVZSS-IOKPGSKQSA-N","NameAliasMer":"BRD-K93011670","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93036747","pert_iname":"BRD-K93036747","canonical_smiles":"COc1ccccc1C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)C1CCC1","inchi_key":"NRAVNVUUWRMRFK-NSVAZKTRSA-N","NameAliasMer":"BRD-K93036747","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93054014","pert_iname":"BRD-K93054014","canonical_smiles":"COCC(=O)N1[C@@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)-c1cccnc1","inchi_key":"NONDGOMIDWLUNU-LNLFQRSKSA-N","NameAliasMer":"BRD-K93054014","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93061078","pert_iname":"BRD-K93061078","canonical_smiles":"CNC[C@H]1OCc2cn(CCCC(=O)N(C[C@H]1C)[C@@H](C)CO)nn2","inchi_key":"DOGJCEWMCMFHOH-VNHYZAJKSA-N","NameAliasMer":"BRD-K93061078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93061442","pert_iname":"BRD-K93061442","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCc3cn(CCCC1=O)nn3","inchi_key":"QAXWADXATYBNKX-SVMVAKDDSA-N","NameAliasMer":"BRD-K93061442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93062774","pert_iname":"BRD-K93062774","canonical_smiles":"CC(C)C#Cc1ccc(cc1)[C@H]1[C@@H](CO)N2[C@@H]1CN(CC2=O)C(=O)NC1CCCC1","inchi_key":"VNKVSVFDGMBXSL-MQSCRBSSSA-N","NameAliasMer":"BRD-K93062774","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93081895","pert_iname":"BRD-K93081895","canonical_smiles":"Cc1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C[C@@H]12)S(=O)(=O)c1ccccc1F","inchi_key":"AYZWBNSPUGXEJF-ZRRKCSAHSA-N","NameAliasMer":"BRD-K93081895","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93086630","pert_iname":"BRD-K93086630","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc3ccc(NC(=O)CCCN(C)C)cc3C1=O","inchi_key":"HVZAAXCGJPPTNA-LZCXECNNSA-N","NameAliasMer":"BRD-K93086630","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K93386351","pert_iname":"BRD-K93386351","canonical_smiles":"Cc1cccc(c1)-c1ccc(cc1)[C@@H]1[C@@H]2CNC[C@H]1N2Cc1cccc(F)c1","inchi_key":"WSVNFXWADMNKEI-LNWKWYTESA-N","NameAliasMer":"BRD-K93386351","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93406156","pert_iname":"BRD-K93406156","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@H](C)CCCCO[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c3c2","inchi_key":"IVNRRFOIDKKMKL-OFKKAEEBSA-N","NameAliasMer":"BRD-K93406156","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K93410778","pert_iname":"BRD-K93410778","canonical_smiles":"CO[C@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)CC3(CCCCC3)CC(=O)N(C)C[C@H]1O2)C#N","inchi_key":"NNLRSZHLKPFWRY-YFNKSVMNSA-N","NameAliasMer":"BRD-K93410778","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K93411257","pert_iname":"BRD-K93411257","canonical_smiles":"CCCC(=O)N1C[C@]2(CN(Cc3nccs3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO","inchi_key":"RHAHIDRIPBSPCL-SFHVURJKSA-N","NameAliasMer":"BRD-K93411257","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93413915","pert_iname":"BRD-K93413915","canonical_smiles":"CCC(=O)N1CC2(C1)[C@@H]([C@@H](CO)N2C(C)=O)c1ccc(cc1)-c1ccccc1OC","inchi_key":"KZRZKNFRJHUJFY-NFBKMPQASA-N","NameAliasMer":"BRD-K93413915","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93419974","pert_iname":"BRD-K93419974","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4ccccc4)C[C@]33CN(C3)S(=O)(=O)c3ccc(C)cc3)n(C)c2c1","inchi_key":"OKCULXHRHVLDMD-MHZLTWQESA-N","NameAliasMer":"BRD-K93419974","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93443135","pert_iname":"BRD-K93443135","canonical_smiles":"Cc1noc(C)c1c2ccc3ncnc(O)c3c2","inchi_key":"ANSYSZBOLPCYII-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24747343","NameAliasMer":"BRD-K93443135","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93445052","pert_iname":"BRD-K93445052","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","inchi_key":"KOLIFEMIJDNSLG-RRQZXNHTSA-N","NameAliasMer":"BRD-K93445052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93450738","pert_iname":"BRD-K93450738","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C","inchi_key":"ZYUAJIZJWFLNII-ISCCLHIJSA-N","NameAliasMer":"BRD-K93450738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93459801","pert_iname":"BRD-K93459801","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)[C@H]2CCCN2C)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"PIMBJQHAALXIRA-RLKINFHOSA-N","NameAliasMer":"BRD-K93459801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93468393","pert_iname":"BRD-K93468393","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccccc2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"XBPCNRNKOXKUQA-FWSIMYTDSA-N","NameAliasMer":"BRD-K93468393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93473872","pert_iname":"BRD-K93473872","canonical_smiles":"CC(C)OC(=O)N(C)C[C@H]1OCc2cn(CCCC(=O)N(C[C@@H]1C)[C@@H](C)CO)nn2","inchi_key":"FYUBIBUWDYYNKH-XYJFISCASA-N","is_touchstone":0,"pubchem_cid":"44505780","NameAliasMer":"BRD-K93473872","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93487374","pert_iname":"BRD-K93487374","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2C)O1","inchi_key":"AEYAMMVRWLJFNH-BQJUDKOJSA-N","NameAliasMer":"BRD-K93487374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93490141","pert_iname":"BRD-K93490141","canonical_smiles":"CO[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"OIIKGOKDOCINHJ-CSODHUTKSA-N","NameAliasMer":"BRD-K93490141","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93494062","pert_iname":"BRD-K93494062","canonical_smiles":"COc1cccc(c1)c2ccc3c(O[C@@H](CN(C)C(=O)C4CCOCC4)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c2","inchi_key":"HDWGWTYDTDHGLT-DYLHXGEVSA-N","NameAliasMer":"BRD-K93494062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93494624","pert_iname":"BRD-K93494624","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc3cc(ccc3S1(=O)=O)c4ccccc4F","inchi_key":"JEPVQKOMBMDDOB-KYTVRQNUSA-N","NameAliasMer":"BRD-K93494624","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93510852","pert_iname":"BRD-K93510852","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)CC[C@H]1NC(=O)CN1CCOCC1","inchi_key":"ZEQYNXCYKJRRAG-GUDVDZBRSA-N","NameAliasMer":"BRD-K93510852","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93525097","pert_iname":"BRD-K93525097","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)-c2ccccc2F)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","inchi_key":"RQZDEGSLOUOYBH-BVZALQNUSA-N","NameAliasMer":"BRD-K93525097","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93527821","pert_iname":"BRD-K93527821","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)Cc1ccccn1","inchi_key":"DFATUARXDJAGGJ-XFAFFCHDSA-N","NameAliasMer":"BRD-K93527821","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93538891","pert_iname":"BRD-K93538891","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)Cc3ccccc3)c3ccccc23)N1C(=O)c1cccc(F)c1","inchi_key":"IRGPAELJLNMAJN-SONWIMMPSA-N","NameAliasMer":"BRD-K93538891","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93541117","pert_iname":"BRD-K93541117","canonical_smiles":"CCCCCCN1CCN(CC1)c2cccc(Cl)c2","inchi_key":"QTPPYQBUYPBJIC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"610696","chembl_id":"CHEMBL279906","molregno":34589,"PubChem_ID":610696,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K93541117","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93545352","pert_iname":"BRD-K93545352","canonical_smiles":"COc1ccc(C#Cc2ccc3c(O[C@@H](CN(C)C(=O)CN4CCOCC4)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c2)cc1","inchi_key":"NJKSHKHIQBEBBM-MRJKTFCFSA-N","NameAliasMer":"BRD-K93545352","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93549834","pert_iname":"BRD-K93549834","canonical_smiles":"CCCC#Cc1ccc2c(O[C@H](CN(C)C(=O)Nc3ccccc3F)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","inchi_key":"ZRJLNIRQYSTGIF-UMEGOILYSA-N","NameAliasMer":"BRD-K93549834","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93569047","pert_iname":"BRD-K93569047","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)Oc3cc(ccc3S1(=O)=O)c4cccc(C#N)c4","inchi_key":"PCKDIUISIKHUJW-OSWQYVSFSA-N","NameAliasMer":"BRD-K93569047","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93569571","pert_iname":"BRD-K93569571","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)CC[C@@H]1NC(=O)Cc1cccnc1","inchi_key":"JZSLTRUJUOZFGD-SDHOMARFSA-N","NameAliasMer":"BRD-K93569571","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93570498","pert_iname":"BRD-K93570498","canonical_smiles":"OC[C@H]1[C@@H]([C@@H](CNC(=O)NC2CCCC2)N1C(=O)C1CC1)c1ccccc1","inchi_key":"MIGUDSVICNUUNS-CEXWTWQISA-N","NameAliasMer":"BRD-K93570498","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93577185","pert_iname":"BRD-K93577185","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"SUHZFPHQAJGSMY-RGYUWNBKSA-N","NameAliasMer":"BRD-K93577185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93578426","pert_iname":"BRD-K93578426","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4c(NC(=O)c5ccc(cc5)c6nccs6)cccc4C1=O","inchi_key":"UIWHTZIAIXNFGN-XLCATFGMSA-N","is_touchstone":0,"pubchem_cid":"44507158","chembl_id":"CHEMBL2131967","molregno":1403918,"PubChem_ID":44507158,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K93578426","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93584503","pert_iname":"BRD-K93584503","canonical_smiles":"COCC#Cc1ccc(cc1)[C@H]1[C@@H](CO)N([C@@H]1C#N)C(=O)Cc1ccccc1","inchi_key":"ZCPNEUJBLOUKDH-MQSCRBSSSA-N","NameAliasMer":"BRD-K93584503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93594354","pert_iname":"BRD-K93594354","canonical_smiles":"OC[C@H]1N(Cc2ccccn2)[C@@H](CN(C)S(C)(=O)=O)[C@@H]1c1ccccc1","inchi_key":"RQHYYUNNBVLCKA-OTWHNJEPSA-N","NameAliasMer":"BRD-K93594354","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93596678","pert_iname":"BRD-K93596678","canonical_smiles":"CCS(=O)(=O)N1C[C@@]2(C1)CN(Cc1cc(F)ccc1F)[C@H](CO)c1c2c2ccc(OC)cc2n1C","inchi_key":"HDQJTJFVSRJGIK-JOCHJYFZSA-N","NameAliasMer":"BRD-K93596678","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93602295","pert_iname":"BRD-K93602295","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCOc3c(cccc3C(=O)N(C)CC3(CCCCC3)CC(=O)N(C)C[C@H]1O2)C#N","inchi_key":"NNLRSZHLKPFWRY-GMKZXUHWSA-N","NameAliasMer":"BRD-K93602295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93605482","pert_iname":"BRD-K93605482","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","inchi_key":"QYHFPUZBYVVXLB-MSCBGTKOSA-N","is_touchstone":0,"pubchem_cid":"44490363","NameAliasMer":"BRD-K93605482","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93610587","pert_iname":"BRD-K93610587","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)Cc3ccc4OCOc4c3)[C@H](C)CN([C@H](C)CO)C(=O)Cc2c1","inchi_key":"LBSHWJURJCXAHO-DVHCVUMVSA-N","is_touchstone":0,"pubchem_cid":"44500987","NameAliasMer":"BRD-K93610587","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93612606","pert_iname":"BRD-K93612606","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCCc4ccccc4)O[C@H]3CO)c2c1","inchi_key":"TVZJESBMTOHXDE-FTJYFCJYSA-N","NameAliasMer":"BRD-K93612606","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93620106","pert_iname":"BRD-K93620106","canonical_smiles":"CCS(=O)(=O)N1CC2(C1)[C@H]([C@@H](CO)N2C(=O)c1ccccc1)c1ccccc1","inchi_key":"XQRCZCXNJSPEHI-MOPGFXCFSA-N","NameAliasMer":"BRD-K93620106","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93623501","pert_iname":"BRD-K93623501","canonical_smiles":"CC(=O)Nc1sc2CNCCc2c1-c1cc2ccccc2o1","inchi_key":"JJUQGLODCVYTCL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60138100","NameAliasMer":"BRD-K93623501","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93623754","pert_iname":"BRD-K93623754","canonical_smiles":"COc1nc(nnc1c2ccccc2)c3ccccc3","inchi_key":"YPJMIXQBDVYQRG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6404603","chembl_id":"CHEMBL1502047","molregno":925931,"PubChem_ID":6404603,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K93623754","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93653328","pert_iname":"BRD-K93653328","canonical_smiles":"CC(C)NC(=O)Nc1ccc2OC[C@H]3O[C@@H](CC(=O)NCc4ccc(F)cc4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"CMDXATVLXHEPLP-JCTONOIOSA-N","NameAliasMer":"BRD-K93653328","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93657737","pert_iname":"BRD-K93657737","canonical_smiles":"CC(C)[C@@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"RFSXMDVZFWHRJB-HQKZVIGLSA-N","NameAliasMer":"BRD-K93657737","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93662714","pert_iname":"BRD-K93662714","canonical_smiles":"COCC#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)NC1CCCC1","inchi_key":"LNDCJTLPGUEJLJ-SGNDLWITSA-N","NameAliasMer":"BRD-K93662714","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93666423","pert_iname":"BRD-K93666423","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]([C@@H]1C(=O)NCC1CC1)N2C(=O)C1CC1","inchi_key":"YVZLAXVGGRSZTP-VXSCBNMQSA-N","NameAliasMer":"BRD-K93666423","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93667957","pert_iname":"BRD-K93667957","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"WYDHQCWIOCTAOJ-USHXRURQSA-N","NameAliasMer":"BRD-K93667957","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93672121","pert_iname":"BRD-K93672121","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)NC[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"FSHWRMSUZBSSQF-ZRGWGRIASA-N","NameAliasMer":"BRD-K93672121","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93672499","pert_iname":"BRD-K93672499","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","inchi_key":"PLFJTCJSGHSPAZ-INVAMZEASA-N","NameAliasMer":"BRD-K93672499","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93679872","pert_iname":"BRD-K93679872","canonical_smiles":"CC(=O)N1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@@H]12)C(=O)NCc1ccccc1Cl","inchi_key":"NRDXZHALSORZQF-PJIZGREPSA-N","NameAliasMer":"BRD-K93679872","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93680063","pert_iname":"BRD-K93680063","canonical_smiles":"CCCN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)N1CCc2ccccc2C1","inchi_key":"KTCZPISMGPPISS-OIIADRAWSA-N","NameAliasMer":"BRD-K93680063","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93681700","pert_iname":"BRD-K93681700","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H]([C@H](CO)[C@@H](Cn2c1=O)N3C)C(=O)NCC(F)(F)F","inchi_key":"KOJKRQVKKNDDMT-LMCOJAPRSA-N","NameAliasMer":"BRD-K93681700","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93685415","pert_iname":"BRD-K93685415","canonical_smiles":"COc1ccccc1NC(=O)N1C[C@H]2[C@@H]([C@H](CO)N2C(=O)C1)c1ccc(cc1)C#CC(C)C","inchi_key":"HGEDECRDPWELMS-HWBMXIPRSA-N","NameAliasMer":"BRD-K93685415","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K94263505","pert_iname":"BRD-K94263505","canonical_smiles":"COc1ccccc1CN(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@H](C)CO)nn3","inchi_key":"AIDUMHXRFRBIIP-YCRNBWNJSA-N","NameAliasMer":"BRD-K94263505","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K94293090","pert_iname":"BRD-K94293090","canonical_smiles":"CN1[C@H]2CC[C@@H](CC(=O)Nc3cn(C)nc3C)O[C@@H]2COc2ccc(NC(=O)C3CCOCC3)cc2C1=O","inchi_key":"KFDLRFOLOVMTJG-NGYIFUPDSA-N","NameAliasMer":"BRD-K94293090","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K94373667","pert_iname":"BRD-K94373667","canonical_smiles":"COc1ccc(cc1)C(=O)Nc1ccc2OC[C@H]3O[C@H](CC(=O)NCC4CC4)CC[C@@H]3N(C)C(=O)c2c1","inchi_key":"IGRBOWQNYYEHHT-UMXIMWEHSA-N","NameAliasMer":"BRD-K94373667","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94381355","pert_iname":"BRD-K94381355","canonical_smiles":"Fc1cccc(F)c1S(=O)(=O)C2CCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3","inchi_key":"NXEHFHDFBNFPHZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25243744","chembl_id":"CHEMBL1089364","molregno":619822,"PubChem_ID":25243744,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K94381355","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94385358","pert_iname":"BRD-K94385358","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C)OC","inchi_key":"ZQFWKBSGTDYKBN-NXMSCROESA-N","NameAliasMer":"BRD-K94385358","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94385551","pert_iname":"BRD-K94385551","canonical_smiles":"COc1ccccc1CN1[C@@H](CO)[C@H]2[C@@H]1CN(C(=O)C1CCCCC1)c1ccccc21","inchi_key":"WTXSGWSQTIWVGJ-SONWIMMPSA-N","NameAliasMer":"BRD-K94385551","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94390040","pert_iname":"BRD-K94390040","canonical_smiles":"Brc1ccc(cc1)-c1csc(n1)N1CCC(CC1)C(=O)N1CCNCC1","inchi_key":"QKLJLRGZFIWPLI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338824","NameAliasMer":"BRD-K94390040","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94390294","pert_iname":"BRD-K94390294","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","inchi_key":"QTXSGNVPDCTZEW-FTRWYGJKSA-N","NameAliasMer":"BRD-K94390294","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K94924347","pert_iname":"BRD-K94924347","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccc(Cl)cc4)O[C@@H]3CO)c2c1","inchi_key":"LWPDCVYPXSZOFH-FDGCKHTNSA-N","NameAliasMer":"BRD-K94924347","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94934810","pert_iname":"BRD-K94934810","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)NC[C@]31CN(C1)S(=O)(=O)c1cccc(C)c1","inchi_key":"VUGNYPCFYXWXRZ-LJQANCHMSA-N","NameAliasMer":"BRD-K94934810","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K94987138","pert_iname":"BRD-K94987138","canonical_smiles":"CC1CCN(CC1)c2nnc(c3ccc(C)c(C)c3)c4ccccc24","inchi_key":"UNXWHEKNJQKQJW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6401129","chembl_id":"CHEMBL1456092","molregno":879976,"PubChem_ID":6401129,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K94987138","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K94993557","pert_iname":"BRD-K94993557","canonical_smiles":"OC[C@@H]1[C@@H]([C@@H]2CN(CCCCN12)C(=O)c1cccc(F)c1)c1ccc(cc1)C#CC1(O)CCCC1","inchi_key":"OEVUOILLXMHDGY-OYUWMTPXSA-N","NameAliasMer":"BRD-K94993557","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95007304","pert_iname":"BRD-K95007304","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@H]1[C@H]2CN(C[C@@H]1N2)C(=O)c1ccc(F)cc1","inchi_key":"HTJGGCMAZSVROT-UBRQYEGLSA-N","NameAliasMer":"BRD-K95007304","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95021846","pert_iname":"BRD-K95021846","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(F)c2)O1","inchi_key":"UZQWVSGPDQQYNK-MBDNFAEBSA-N","NameAliasMer":"BRD-K95021846","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95033227","pert_iname":"BRD-K95033227","canonical_smiles":"CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc5OCOc5c4)cc3C(=O)N2C)O1","inchi_key":"OHHWUSSTVAUIQP-FPGHNAPASA-N","is_touchstone":0,"pubchem_cid":"54654148","NameAliasMer":"BRD-K95033227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95037415","pert_iname":"BRD-K95037415","canonical_smiles":"COc1ccc(cc1OC2CCCC2)C3=Nn4c(nnc4SC3)c5ccccc5OC","inchi_key":"ZXEJWPWMSJXNCZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142087","chembl_id":"CHEMBL562566","molregno":558263,"PubChem_ID":44142087,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K95037415","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95041551","pert_iname":"BRD-K95041551","canonical_smiles":"C[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)c1ccccc1","inchi_key":"YSDDRAAKFDNITG-LDTOTXGLSA-N","is_touchstone":0,"pubchem_cid":"54638892","NameAliasMer":"BRD-K95041551","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95042038","pert_iname":"BRD-K95042038","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@H]1[C@@H](CO)N[C@H]1C#N","inchi_key":"BGJLKNVJWQWPQD-LZLYRXPVSA-N","NameAliasMer":"BRD-K95042038","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K95047050","pert_iname":"BRD-K95047050","canonical_smiles":"COCC(=O)N1C[C@]2(CCN(Cc3cccnc3)CC2)c2c([C@H]1CO)n(C)c1cc(OC)ccc21","inchi_key":"IWOCERDKTBEBEC-HSZRJFAPSA-N","is_touchstone":0,"pubchem_cid":"60185033","NameAliasMer":"BRD-K95047050","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95047072","pert_iname":"BRD-K95047072","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@@H]2N(CCc2ccccc2)[C@@H]1C(=O)NC1CCC1","inchi_key":"TURNTDXZFQQILD-LBVMUVSTSA-N","NameAliasMer":"BRD-K95047072","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95052025","pert_iname":"BRD-K95052025","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(C[C@]33CN(C3)C(=O)CC3CC3)C(=O)C3CCCC3)n(C)c2c1","inchi_key":"BNKASBYUNURLAO-JOCHJYFZSA-N","NameAliasMer":"BRD-K95052025","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K95074209","pert_iname":"BRD-K95074209","canonical_smiles":"Cc1ccccc1-c1ccc(cc1)[C@@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)c1ccncc1","inchi_key":"LURUAEVVSCDZBN-ARNLJNQMSA-N","NameAliasMer":"BRD-K95074209","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95080525","pert_iname":"BRD-K95080525","canonical_smiles":"CN(C)c1ccc(cc1)C(=O)OCC#CCSc2nnc(o2)c3cccc4ccccc34","inchi_key":"YOHJBMUZJDYHAD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142082","chembl_id":"CHEMBL1269897","molregno":709134,"PubChem_ID":44142082,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K95080525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95080859","pert_iname":"BRD-K95080859","canonical_smiles":"Cc1ccccc1/C=N/NC(=O)CCCCCC(=O)O","inchi_key":"GRZYSBZPIRQMCQ-LFIBNONCSA-N","is_touchstone":0,"pubchem_cid":"23892245","NameAliasMer":"BRD-K95080859","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95090559","pert_iname":"BRD-K95090559","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Cc4cn(C)c5ccccc45)cc3CC1=O","inchi_key":"IGUFQSLVAOYZBL-KECSPFHLSA-N","is_touchstone":0,"pubchem_cid":"44502836","NameAliasMer":"BRD-K95090559","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95096346","pert_iname":"BRD-K95096346","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc3cc(/C=C/c4ccccc4)ccc3S1(=O)=O","inchi_key":"PPFWZCPDKUHMOP-HDWSHTFCSA-N","NameAliasMer":"BRD-K95096346","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95105171","pert_iname":"BRD-K95105171","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2cccc3ccccc23)OCc4cnnn4CCCC1=O","inchi_key":"WIMCLPXWPPGBKL-UMEGOILYSA-N","NameAliasMer":"BRD-K95105171","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95117060","pert_iname":"BRD-K95117060","canonical_smiles":"Cc1ccc(F)c(Cn2cnc3n(ncc3c2=O)C(C)(C)C)c1Cl","inchi_key":"QWWCIRXWIIQFGA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142107","chembl_id":"CHEMBL1608378","molregno":1032262,"PubChem_ID":44142107,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K95117060","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95118263","pert_iname":"BRD-K95118263","canonical_smiles":"Nn1c(nc2ccccc2c1=O)C(=O)NCc3cccnc3","inchi_key":"TWENDORWISBNRI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"572154","NameAliasMer":"BRD-K95118263","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95125640","pert_iname":"BRD-K95125640","canonical_smiles":"CO[C@H]1CC[C@H]2CCOc3ccc(cc3C(=O)N(C)C[C@@H](OC)[C@H](C)C(=O)N(C)C[C@@H]1O2)C#N","inchi_key":"KBGVHZBKJITMSF-IJGBCQEOSA-N","NameAliasMer":"BRD-K95125640","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95133676","pert_iname":"BRD-K95133676","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)c5ccc6OCOc6c5)cc34)[C@@H](CO)O2","inchi_key":"IQCMSFSSZNINGU-MFJYUDLCSA-N","NameAliasMer":"BRD-K95133676","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95138368","pert_iname":"BRD-K95138368","canonical_smiles":"CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@@H]1N2C(=O)c1ccncc1","inchi_key":"QXUUMNXHRNLNCE-NOXKIEJESA-N","NameAliasMer":"BRD-K95138368","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95138506","pert_iname":"BRD-K95138506","canonical_smiles":"Oc1ccc(CCc2ccccc2)c2cccnc12","inchi_key":"BQZMRISVTJDRJE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"53338817","NameAliasMer":"BRD-K95138506","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95142134","pert_iname":"BRD-K95142134","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@@H](CO)N([C@H]1CN(C)C(=O)c1ccccn1)C(C)=O","inchi_key":"WPXBDGFNEBLHLG-JVVABCIASA-N","NameAliasMer":"BRD-K95142134","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95146554","pert_iname":"BRD-K95146554","canonical_smiles":"CN(C)CC(=O)N1C[C@@H]2N[C@H](C1)[C@@H]2c1ccc(cc1)-c1ccncc1","inchi_key":"BEQVLJNRSBTXGU-RUYXUALKSA-N","NameAliasMer":"BRD-K95146554","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95147502","pert_iname":"BRD-K95147502","canonical_smiles":"OC[C@@H]1[C@H]([C@H]2CN(CC(=O)N12)C(=O)Nc1cc(F)ccc1F)c1ccc(C=Cc2ccccc2)cc1","inchi_key":"URSPAAAIEYOBBQ-AYPQDDSASA-N","NameAliasMer":"BRD-K95147502","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95149906","pert_iname":"BRD-K95149906","canonical_smiles":"C/C(=C1/SC(=NC1=O)N2CCCC2)/c3ccc(Br)cc3","inchi_key":"PKPWGSRONAQDSI-RAXLEYEMSA-N","is_touchstone":0,"pubchem_cid":"3243424","chembl_id":"CHEMBL1351200","molregno":775084,"PubChem_ID":3243424,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K95149906","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95152807","pert_iname":"BRD-K95152807","canonical_smiles":"COc1ccccc1CN1[C@H](CO)[C@@H](c2ccccc2)C11CN(C1)C(=O)Cc1ccccc1","inchi_key":"GFMCJIGILYDRQM-SHQCIBLASA-N","NameAliasMer":"BRD-K95152807","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95154332","pert_iname":"BRD-K95154332","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)CC[C@@H]12","inchi_key":"LOPBZILAZMWERO-KGKLHAENSA-N","NameAliasMer":"BRD-K95154332","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95168667","pert_iname":"BRD-K95168667","canonical_smiles":"Fc1cccc(F)c1S(=O)(=O)NCC2CN(C2)S(=O)(=O)c3ccc4OCCOc4c3","inchi_key":"IGXWYLBNMQLMCN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25243778","chembl_id":"CHEMBL1093360","molregno":620288,"PubChem_ID":25243778,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K95168667","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95190454","pert_iname":"BRD-K95190454","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc3ncc(cc3C1=O)c4cccnc4","inchi_key":"BUQVOPHSTBMFAQ-KHCICDEESA-N","NameAliasMer":"BRD-K95190454","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K95964003","pert_iname":"BRD-K95964003","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4cc(F)ccc4F)C[C@]33CN(C3)C(=O)C3CC3)n(C)c2c1","inchi_key":"VBBNZRJPYJBSEQ-QHCPKHFHSA-N","NameAliasMer":"BRD-K95964003","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K95995661","pert_iname":"BRD-K95995661","canonical_smiles":"CCC(=O)N1CC2(C1)[C@H]([C@H](CO)N2C(=O)CC)c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"YSMZUGMPGSMHFK-REWPJTCUSA-N","NameAliasMer":"BRD-K95995661","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K96083840","pert_iname":"BRD-K96083840","canonical_smiles":"O=C(OCC#CCSc1nnc(o1)-c1cccc2ccccc12)C1CCCC1","inchi_key":"TWBLXDMATPNMRQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44460127","chembl_id":"CHEMBL1270505","molregno":709748,"PubChem_ID":44460127,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K96083840","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96093221","pert_iname":"BRD-K96093221","canonical_smiles":"CO[C@@H]1CC[C@H]2CCN(C)C(=O)C[C@H](CN(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2)c1ccccc1","inchi_key":"PPQNLGLVWDESKN-PZXVYJQKSA-N","NameAliasMer":"BRD-K96093221","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K96103104","pert_iname":"BRD-K96103104","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)c1ccccc1F)-c1cccc(c1)C#N","inchi_key":"GUNIHDHNDNIIMI-DCEDVJGZSA-N","NameAliasMer":"BRD-K96103104","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96103953","pert_iname":"BRD-K96103953","canonical_smiles":"CCNC[C@H]1[C@@H]([C@@H](CO)N1C(=O)NC(C)C)c1ccc(cc1)C1=CCCCC1","inchi_key":"QRQZFNNEVKENBA-BDTNDASRSA-N","NameAliasMer":"BRD-K96103953","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K96147838","pert_iname":"BRD-K96147838","canonical_smiles":"CC(C)(C)c1ccc(cc1)C(=O)Nc1cc(Cl)c(Br)cc1C(O)=O","inchi_key":"LWAMRPSNUXYBFU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46931017","chembl_id":"CHEMBL1702372","molregno":1083103,"PubChem_ID":46931017,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K96147838","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96150242","pert_iname":"BRD-K96150242","canonical_smiles":"CCCNC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)NCC","inchi_key":"RDJLSMVLUOAMPE-IVOMFYJKSA-N","NameAliasMer":"BRD-K96150242","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96157570","pert_iname":"BRD-K96157570","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"YYAGCQUXHYGTOT-UBRKHCEVSA-N","is_touchstone":0,"pubchem_cid":"44493596","NameAliasMer":"BRD-K96157570","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96160456","pert_iname":"BRD-K96160456","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCCCC2)C=C[C@H]1NC(=O)c1ccc2OCOc2c1","inchi_key":"ZKMZGYJTUFHVCC-MDZRGWNJSA-N","NameAliasMer":"BRD-K96160456","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96165286","pert_iname":"BRD-K96165286","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCCc4ccccc4)O[C@@H]3CO)c2c1","inchi_key":"TVZJESBMTOHXDE-VARILPKDSA-N","NameAliasMer":"BRD-K96165286","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96167523","pert_iname":"BRD-K96167523","canonical_smiles":"COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(NC(=O)C)cc43","inchi_key":"GCZNRSZQFGKQHN-KFCPPXMASA-N","is_touchstone":0,"pubchem_cid":"24869058","NameAliasMer":"BRD-K96167523","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K96178772","pert_iname":"BRD-K96178772","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cc(F)ccc1F)C[C@]31CN(C)C1","inchi_key":"RAWDMNVHMLCNBB-HXUWFJFHSA-N","NameAliasMer":"BRD-K96178772","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96183125","pert_iname":"BRD-K96183125","canonical_smiles":"CCC(=O)N1CC2(C1)[C@H]([C@H](CO)N2S(C)(=O)=O)c1ccc(cc1)-c1cccc(C)c1","inchi_key":"FPWPEMULKRPRSL-UNMCSNQZSA-N","NameAliasMer":"BRD-K96183125","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96190924","pert_iname":"BRD-K96190924","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@@H](CC(=O)N5CCN(C)CC5)O[C@@H]4CO)c3c2)cc1","inchi_key":"OQZDFPDHTDCUCP-RXDHMRHRSA-N","NameAliasMer":"BRD-K96190924","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K96194602","pert_iname":"BRD-K96194602","canonical_smiles":"CCCC#Cc1ccc2c(O[C@@H](CN(C)Cc3ccncc3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"URZYNBCGNXSORA-CZSZKKDXSA-N","is_touchstone":0,"pubchem_cid":"54625750","chembl_id":"CHEMBL3561012","molregno":1942763,"PubChem_ID":54625750,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K96194602","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96198015","pert_iname":"BRD-K96198015","canonical_smiles":"CC(C)CC#Cc1ccc2c(O[C@@H](CN(C)C(=O)c3cnccn3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","inchi_key":"ALBVOUUIQWHTKA-SKPFHBQLSA-N","NameAliasMer":"BRD-K96198015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96207987","pert_iname":"BRD-K96207987","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](CCn2cc(nn2)-c2cccnc2)O[C@@H]1CO","inchi_key":"AGCDJJGGWAFKHW-SYYKKAFVSA-N","NameAliasMer":"BRD-K96207987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96213252","pert_iname":"BRD-K96213252","canonical_smiles":"CC(=O)Nc1ccc(NC(=O)c2ccccc2Br)cc1","inchi_key":"YBJIRJWAAPZJEF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"727425","chembl_id":"CHEMBL1730344","molregno":1111075,"PubChem_ID":727425,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K96213252","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96218183","pert_iname":"BRD-K96218183","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Oc2ccc(C)cc2)OCc3cnnn3CCCC1=O","inchi_key":"YRBTUIBMTXMQGX-JQVVWYNYSA-N","NameAliasMer":"BRD-K96218183","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96238295","pert_iname":"BRD-K96238295","canonical_smiles":"CN(C)c1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCCN4CCCCC4)O[C@@H]3CO)c2c1","inchi_key":"HWEAQBDEOFZYHR-LHWDRQQYSA-N","NameAliasMer":"BRD-K96238295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96257627","pert_iname":"BRD-K96257627","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"UJZHWGMAKJZUOC-RZKQZDRJSA-N","NameAliasMer":"BRD-K96257627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96267517","pert_iname":"BRD-K96267517","canonical_smiles":"CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(F)cc1","inchi_key":"FEKMHVLVYAIVTJ-YGKZAACZSA-N","NameAliasMer":"BRD-K96267517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96269157","pert_iname":"BRD-K96269157","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)C=C[C@@H]1NC(=O)c1cnccn1","inchi_key":"USGDOGGJJOICMT-FUDKSRODSA-N","NameAliasMer":"BRD-K96269157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96270963","pert_iname":"BRD-K96270963","canonical_smiles":"OC[C@H]1[C@@H](c2ccccc2)C2(CN(Cc3ccccn3)C2)N1Cc1cncnc1","inchi_key":"WURJDUNUSFAORT-FCHUYYIVSA-N","NameAliasMer":"BRD-K96270963","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96274292","pert_iname":"BRD-K96274292","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCCN3CCCCC3)O[C@H]2COc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2C1=O","inchi_key":"XIGYLWQKLZSYNZ-HYZYYIOASA-N","NameAliasMer":"BRD-K96274292","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96285502","pert_iname":"BRD-K96285502","canonical_smiles":"COc1ccc(NC(=O)N2C[C@H]3[C@H]([C@@H](CO)N3C(=O)C2)c2ccc(cc2)C2=CCCC2)cc1","inchi_key":"IPPKAUYPGZFFKS-JBRSBNLGSA-N","is_touchstone":0,"pubchem_cid":"60186146","NameAliasMer":"BRD-K96285502","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96306575","pert_iname":"BRD-K96306575","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)c1cnccn1)-c1ccccc1F","inchi_key":"NLEDZKFILNNVLY-URZJWIJPSA-N","NameAliasMer":"BRD-K96306575","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96309168","pert_iname":"BRD-K96309168","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C1=O","inchi_key":"OANCONKVZGQSHB-CLFOAKAGSA-N","NameAliasMer":"BRD-K96309168","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96326565","pert_iname":"BRD-K96326565","canonical_smiles":"CC(C)(C)c1ccc(cc1)C(=O)N2CCN(CC2)c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3","inchi_key":"YTXIGRAWLJNIIJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2941653","NameAliasMer":"BRD-K96326565","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96329791","pert_iname":"BRD-K96329791","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(O)=O)O[C@@H]2COc2ccc(NC(=O)c3cccc(c3)C(F)(F)F)cc2C1=O","inchi_key":"MPULVBUDJGIXBK-YVWKXTFCSA-N","NameAliasMer":"BRD-K96329791","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96343378","pert_iname":"BRD-K96343378","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCc3ccc(Cl)cc3)CC[C@H]2N(CC2CCCC2)C1","inchi_key":"CRLLQFKYKMFPBK-ACESQOTJSA-N","is_touchstone":0,"pubchem_cid":"60189405","NameAliasMer":"BRD-K96343378","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96343889","pert_iname":"BRD-K96343889","canonical_smiles":"OC[C@@H]1N[C@H](CNC(=O)c2ccccn2)[C@@H]1c1ccc(cc1)-c1ccc(F)cc1","inchi_key":"SUAIUIFWIKRRDO-FSSWDIPSSA-N","NameAliasMer":"BRD-K96343889","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96345282","pert_iname":"BRD-K96345282","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@@H](C)N(C)C[C@H]1C","inchi_key":"VMCYUUKPCWGJCJ-PWHSHALESA-N","NameAliasMer":"BRD-K96345282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96352593","pert_iname":"BRD-K96352593","canonical_smiles":"Cc1cc(c(C)n1c2ccccc2)c3nnc4CCCCCn34","inchi_key":"SGHSEHOWYLRAPR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2331284","chembl_id":"CHEMBL1408258","molregno":832142,"PubChem_ID":2331284,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K96352593","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96352830","pert_iname":"BRD-K96352830","canonical_smiles":"CCCNC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)N1CCC(Cc2ccccc2)CC1","inchi_key":"VALQRGDBSGWYJJ-KUSCKROYSA-N","NameAliasMer":"BRD-K96352830","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96385755","pert_iname":"BRD-K96385755","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"PLFJTCJSGHSPAZ-UBRKHCEVSA-N","NameAliasMer":"BRD-K96385755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96390133","pert_iname":"BRD-K96390133","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C)cc2)OCc3cn(CCCC1=O)nn3","inchi_key":"XSAFYGBYABXFOO-JTAQYXEDSA-N","NameAliasMer":"BRD-K96390133","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96393402","pert_iname":"BRD-K96393402","canonical_smiles":"COc1ccc(cc1)-c1ccc(cc1)[C@H]1[C@H](CO)N2[C@@H]1CN(CC2=O)C(=O)Cc1ccccn1","inchi_key":"DFATUARXDJAGGJ-ONBPZOJHSA-N","NameAliasMer":"BRD-K96393402","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96396151","pert_iname":"BRD-K96396151","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CCN(CC3)S(=O)(=O)c3cccc(C)c3)n(C)c2c1","inchi_key":"BIBACOGHJXNCPI-OAQYLSRUSA-N","is_touchstone":0,"pubchem_cid":"60190233","NameAliasMer":"BRD-K96396151","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96398395","pert_iname":"BRD-K96398395","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N(C)C[C@H]2Oc3cc(ccc3S(=O)(=O)N(C[C@@H]2C)[C@H](C)CO)C4=CCCC4","inchi_key":"UASLWQYOELVMOC-OUDXUNEISA-N","is_touchstone":0,"pubchem_cid":"54630715","chembl_id":"CHEMBL2356562","molregno":1533751,"PubChem_ID":54630715,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K96398395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96400713","pert_iname":"BRD-K96400713","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CN(CC2CCOCC2)C1)S(C)(=O)=O","inchi_key":"HUSJGAJZRUEBSA-IBGZPJMESA-N","NameAliasMer":"BRD-K96400713","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K96406750","pert_iname":"BRD-K96406750","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@@H](C)N(C)C[C@@H]1C","inchi_key":"AKULYVRZEMKLJR-PXAQALGRSA-N","NameAliasMer":"BRD-K96406750","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K96694631","pert_iname":"BRD-K96694631","canonical_smiles":"COc1ccc2c3c([C@@H](CO)N(CC4CC4)C[C@]33CCN(CC3)S(=O)(=O)c3cccs3)n(C)c2c1","inchi_key":"CUXVMBOQZOKJID-JOCHJYFZSA-N","NameAliasMer":"BRD-K96694631","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K96704748","pert_iname":"BRD-K96704748","canonical_smiles":"COc1ccc(Oc2c(oc3cc(OCC(=O)Nc4ccccc4F)ccc3c2=O)C(F)(F)F)cc1","inchi_key":"PJEDMSHJQJWCMM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1182101","NameAliasMer":"BRD-K96704748","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96707093","pert_iname":"BRD-K96707093","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NC4CCCC4)O[C@@H]3CO)c2c1","inchi_key":"BEWGTMHICYCEOA-UQWBFEFOSA-N","NameAliasMer":"BRD-K96707093","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96707310","pert_iname":"BRD-K96707310","canonical_smiles":"O[C@H]1CN[C@H]2CC[C@H](CC(=O)NC3Cc4ccccc4C3)O[C@@H]2COC1","inchi_key":"VINMFOKKSKWMTO-ZSYWTGECSA-N","NameAliasMer":"BRD-K96707310","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K96713754","pert_iname":"BRD-K96713754","canonical_smiles":"COc1ccccc1NC(=O)N1[C@H](CO)[C@H]([C@H]1C#N)c1ccccc1","inchi_key":"MOIIHOSYSQGYMW-NUJGCVRESA-N","NameAliasMer":"BRD-K96713754","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96721928","pert_iname":"BRD-K96721928","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NS(=O)(=O)c4ccccc4)cc23)[C@@H](CO)O1","inchi_key":"GQLDDSCVBIFPRR-DLBBVRJLSA-N","NameAliasMer":"BRD-K96721928","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96740880","pert_iname":"BRD-K96740880","canonical_smiles":"CC(=O)N1CCN(CC1)c2ccc(NCc3cccc(C)c3)cc2","inchi_key":"FHJRAJAFJSVQFJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44142152","chembl_id":"CHEMBL1704789","molregno":1085520,"PubChem_ID":44142152,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K96740880","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96741939","pert_iname":"BRD-K96741939","canonical_smiles":"OC[C@@H]1[C@@H]([C@H](C#N)N1C(=O)C1CC1)c1ccc(cc1)C#CC1(O)CCCC1","inchi_key":"PBPFKUQGSPUXQC-XUVXKRRUSA-N","NameAliasMer":"BRD-K96741939","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96742509","pert_iname":"BRD-K96742509","canonical_smiles":"CCOC(=O)c1cc2CN([C@H](CCO)c2c(n1)c3cccc(c3)c4cccc(OC)c4)S(=O)C(C)(C)C","inchi_key":"DOYGEULPHZGEAI-JWPKJQAESA-N","NameAliasMer":"BRD-K96742509","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96743424","pert_iname":"BRD-K96743424","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Oc2cccc3ccccc23)OCc4cnnn4CCCC1=O","inchi_key":"WIMCLPXWPPGBKL-DFIYOIEZSA-N","NameAliasMer":"BRD-K96743424","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96745884","pert_iname":"BRD-K96745884","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)CC","inchi_key":"ILJGMXMVVDGLNM-GUXCAODWSA-N","NameAliasMer":"BRD-K96745884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96747266","pert_iname":"BRD-K96747266","canonical_smiles":"OC[C@@H]1N(Cc2ccccn2)[C@@H](CN(C)S(C)(=O)=O)[C@@H]1c1ccccc1","inchi_key":"RQHYYUNNBVLCKA-FHWLQOOXSA-N","NameAliasMer":"BRD-K96747266","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96752129","pert_iname":"BRD-K96752129","canonical_smiles":"COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6","inchi_key":"UPBBURUWLTUGNB-SHUZPENHSA-N","is_touchstone":0,"pubchem_cid":"23863760","NameAliasMer":"BRD-K96752129","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96752633","pert_iname":"BRD-K96752633","canonical_smiles":"CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO","inchi_key":"JYNGQINEBKOLSY-IEGUWTFLSA-N","NameAliasMer":"BRD-K96752633","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96779965","pert_iname":"BRD-K96779965","canonical_smiles":"CN1[C@@H]([C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]12)C(=O)NCC(F)(F)F","inchi_key":"IFOYIUHYIPKUPM-ZZCKCESHSA-N","NameAliasMer":"BRD-K96779965","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96782963","pert_iname":"BRD-K96782963","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(CC1)C(C)=O)C(C)=O","inchi_key":"KSUCOPAQSITWKT-GOSISDBHSA-N","NameAliasMer":"BRD-K96782963","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96787835","pert_iname":"BRD-K96787835","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc3c(NC(=O)c4ccncc4)cccc3C1=O","inchi_key":"NNFLZGMNEUTXDX-CEYNDMKZSA-N","is_touchstone":0,"pubchem_cid":"44499520","NameAliasMer":"BRD-K96787835","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96797558","pert_iname":"BRD-K96797558","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(C[C@]33CCN(CC3)C(=O)c3cnccn3)C(C)=O)n(C)c2c1","inchi_key":"SLZGQCVOMHOTHN-NRFANRHFSA-N","NameAliasMer":"BRD-K96797558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96804382","pert_iname":"BRD-K96804382","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCCN2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"QNPXTRYBNJAKIP-BIQRORRISA-N","NameAliasMer":"BRD-K96804382","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96834740","pert_iname":"BRD-K96834740","canonical_smiles":"CN1C[C@H]2[C@H]([C@H](CO)N2C(=O)C2CCOCC2)c2ccccc12","inchi_key":"QKACYWAOJYTRPY-YESZJQIVSA-N","NameAliasMer":"BRD-K96834740","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96834847","pert_iname":"BRD-K96834847","canonical_smiles":"CNCCCN1c2ccccc2CCc2cc(O)ccc12","inchi_key":"NVJBOLMRGMDGLD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"121249","NameAliasMer":"BRD-K96834847","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96839003","pert_iname":"BRD-K96839003","canonical_smiles":"COc1ccc(cc1)c2cnc3O[C@H](CN(C)C(=O)C4CCCCC4)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2","inchi_key":"BHKYXVBLKIOFCQ-CUVVAGTFSA-N","NameAliasMer":"BRD-K96839003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96839270","pert_iname":"BRD-K96839270","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCc3cn(CCCC(=O)N(C[C@@H]2C)[C@@H](C)CO)nn3)cc1","inchi_key":"OFOUXQSPHPQRAF-SPEDKVCISA-N","NameAliasMer":"BRD-K96839270","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96855280","pert_iname":"BRD-K96855280","canonical_smiles":"CO[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1","inchi_key":"CZAUCXDPQANXEN-KGVIQGDOSA-N","NameAliasMer":"BRD-K96855280","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96871778","pert_iname":"BRD-K96871778","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C","inchi_key":"PCJFVZCPKBPEAR-WJONJSRFSA-N","NameAliasMer":"BRD-K96871778","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96900359","pert_iname":"BRD-K96900359","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"SUQCIPRCFCPKOO-WINGKJCMSA-N","NameAliasMer":"BRD-K96900359","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96903074","pert_iname":"BRD-K96903074","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)CC3CCCCC3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"LVWPDIFFHCBIRV-WJQRCLFPSA-N","NameAliasMer":"BRD-K96903074","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96903816","pert_iname":"BRD-K96903816","canonical_smiles":"CC(C)(C)S(=O)N1Cc2cc(nc(c2[C@@H]1CCO)c3cccc(C#CC(C)(C)O)c3)C(=O)N[C@@H]4CCN(Cc5ccccc5)C4","inchi_key":"SKERTIUSAUMDEU-RUOSAMTMSA-N","is_touchstone":0,"pubchem_cid":"60183843","chembl_id":"CHEMBL3561082","molregno":1942833,"PubChem_ID":60183843,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K96903816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96922741","pert_iname":"BRD-K96922741","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@H](CC(=O)NCc5ccccn5)O[C@@H]4CO)c3c2)cc1","inchi_key":"FWDZHOQSJMEDFJ-WWUYVNTOSA-N","is_touchstone":0,"pubchem_cid":"54646243","NameAliasMer":"BRD-K96922741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96933023","pert_iname":"BRD-K96933023","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3c(NC(=O)NC4CCCCC4)cccc3C1=O","inchi_key":"DHFYMYKOVLGPGL-ISCCLHIJSA-N","NameAliasMer":"BRD-K96933023","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96935347","pert_iname":"BRD-K96935347","canonical_smiles":"CCS(=O)(=O)N1[C@@H](CO)[C@@H]([C@H]1C#N)c1ccc(cc1)C#Cc1ccccc1F","inchi_key":"UCQARJGLVBPITC-QHAWAJNXSA-N","NameAliasMer":"BRD-K96935347","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96952717","pert_iname":"BRD-K96952717","canonical_smiles":"CN1[C@H]2CC[C@H](CC(O)=O)O[C@H]2COc2ccc(NC(=O)c3cccc(c3)C(F)(F)F)cc2C1=O","inchi_key":"MPULVBUDJGIXBK-KPFFTGBYSA-N","NameAliasMer":"BRD-K96952717","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96957785","pert_iname":"BRD-K96957785","canonical_smiles":"CN1[C@@H]2CC[C@H](CC(=O)NCC(F)(F)F)O[C@H]2COc2ccc(NC(=O)c3ccccc3Cl)cc2C1=O","inchi_key":"KEGRQPVLAXHQPZ-VMRPVKRXSA-N","NameAliasMer":"BRD-K96957785","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96977391","pert_iname":"BRD-K96977391","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO","inchi_key":"YSHLOQAWMNLOEI-YMPZKCBVSA-N","NameAliasMer":"BRD-K96977391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96989541","pert_iname":"BRD-K96989541","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C","inchi_key":"YDXYYDXTJISMJT-RNHFSVANSA-N","NameAliasMer":"BRD-K96989541","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97001739","pert_iname":"BRD-K97001739","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO","inchi_key":"XCDRDXJNPKYISK-VMRPVKRXSA-N","NameAliasMer":"BRD-K97001739","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97008061","pert_iname":"BRD-K97008061","canonical_smiles":"OC[C@H]1[C@H]([C@H](C#N)N1C(=O)c1ccccc1F)c1ccccc1","inchi_key":"BPKNALSRVQDTLI-ULQDDVLXSA-N","NameAliasMer":"BRD-K97008061","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97024014","pert_iname":"BRD-K97024014","canonical_smiles":"CCS(=O)(=O)N1[C@@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)-c1cccc(F)c1","inchi_key":"FWARPLPHHGVTHJ-QYZOEREBSA-N","NameAliasMer":"BRD-K97024014","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97029281","pert_iname":"BRD-K97029281","canonical_smiles":"CC(C)c1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NS(=O)(=O)c5ccccc5Cl)cc4C(=O)N3C)O2)c1","inchi_key":"ZFXZNAWVDNVUMV-RXWNPYQGSA-N","NameAliasMer":"BRD-K97029281","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97031447","pert_iname":"BRD-K97031447","canonical_smiles":"CCCNC(=O)N1[C@@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)NC1CCC1","inchi_key":"BCMXGMGGSHUCMP-AZOUXBGGSA-N","NameAliasMer":"BRD-K97031447","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97045804","pert_iname":"BRD-K97045804","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1O[C@H](CO)[C@H](NS(=O)(=O)c2cccc(F)c2)C=C1","inchi_key":"BAJOMULNWMTCGT-KBAYOESNSA-N","NameAliasMer":"BRD-K97045804","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97048125","pert_iname":"BRD-K97048125","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@H]12","inchi_key":"IXXIZSABFJAVRH-DXTQFLITSA-N","NameAliasMer":"BRD-K97048125","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97062166","pert_iname":"BRD-K97062166","canonical_smiles":"CN1[C@@H]2CC[C@@H](CC(=O)NC3CCCCC3)O[C@H]2COc2ccc(NS(C)(=O)=O)cc2C1=O","inchi_key":"VOOHCFNIWPJMMM-DSKINZAPSA-N","NameAliasMer":"BRD-K97062166","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97073065","pert_iname":"BRD-K97073065","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"SUHQAMSFJCSMJM-DFXHWTJYSA-N","is_touchstone":0,"pubchem_cid":"44490600","NameAliasMer":"BRD-K97073065","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97086358","pert_iname":"BRD-K97086358","canonical_smiles":"CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2","inchi_key":"HLSMAPUQSFTYPM-WLWJZTKJSA-N","NameAliasMer":"BRD-K97086358","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97095445","pert_iname":"BRD-K97095445","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1OC)C[C@]31CN(C1)C(C)=O","inchi_key":"GORXVTYAZVGSBL-OAQYLSRUSA-N","NameAliasMer":"BRD-K97095445","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97101742","pert_iname":"BRD-K97101742","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCCC2)C[C@@H]3[C@H]1Oc4ccc(NC(=O)C5CCC5)cc34","inchi_key":"MOMUNQNAFOIKEQ-RAKJYXHLSA-N","NameAliasMer":"BRD-K97101742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97102829","pert_iname":"BRD-K97102829","canonical_smiles":"CN(C)C(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)CC4CC4)cc23)[C@H](CO)O1","inchi_key":"PPHZKQYZEIZDOF-WTFQOOOSSA-N","NameAliasMer":"BRD-K97102829","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97103850","pert_iname":"BRD-K97103850","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@@H]2N(Cc2cccc(F)c2)[C@@H]1C(=O)NCC(F)(F)F","inchi_key":"LKWCVEYJHHUNKM-SAKMYQHLSA-N","is_touchstone":0,"pubchem_cid":"54660689","NameAliasMer":"BRD-K97103850","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97112539","pert_iname":"BRD-K97112539","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@H](CO)O1)c5ccccc5","inchi_key":"ISBRQPNQXSURAN-DWEXDDMVSA-N","NameAliasMer":"BRD-K97112539","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97114030","pert_iname":"BRD-K97114030","canonical_smiles":"CN1[C@@H](CO)[C@H]2CCN[C@H]2c2cc(Br)ccc12","inchi_key":"WZXLZJWWSUUIOX-JIMOISOXSA-N","is_touchstone":0,"pubchem_cid":"54664795","NameAliasMer":"BRD-K97114030","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97116995","pert_iname":"BRD-K97116995","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)CC1CC1","inchi_key":"MFGGAADVNSTJDM-HHJKRLRDSA-N","NameAliasMer":"BRD-K97116995","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97143621","pert_iname":"BRD-K97143621","canonical_smiles":"CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H]([C@H]2C1)c1ccc(cc1)-c1ccc(cc1)C(=O)N(C)C","inchi_key":"XKMPVOSJABXCIB-SDHSZQHLSA-N","NameAliasMer":"BRD-K97143621","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97149069","pert_iname":"BRD-K97149069","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)Cc3ccccc3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","inchi_key":"SIHQACFNVCTPOW-PZTYDPALSA-N","is_touchstone":0,"pubchem_cid":"44487439","NameAliasMer":"BRD-K97149069","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97163189","pert_iname":"BRD-K97163189","canonical_smiles":"CO[C@H](CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO","inchi_key":"NINYSMYJRLQSCV-IEGUWTFLSA-N","NameAliasMer":"BRD-K97163189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97165733","pert_iname":"BRD-K97165733","canonical_smiles":"OC[C@@H]1[C@H]2Cn3c(cccc3=O)[C@@H]([C@H]1C(=O)NCc1cc(F)cc(F)c1)N2C(=O)c1cnccn1","inchi_key":"KPHBLEYIQPKXAE-MWRLGJARSA-N","NameAliasMer":"BRD-K97165733","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97166443","pert_iname":"BRD-K97166443","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCN2S(=O)(=O)c1ccccc1F)-c1ccccc1F","inchi_key":"GIZIALDZCCRAES-OWSXEPHWSA-N","NameAliasMer":"BRD-K97166443","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97173328","pert_iname":"BRD-K97173328","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N(CC2CC2)[C@@H]1C(=O)N1CCCCC1","inchi_key":"JLGYBICAMNQLPS-ZQRMPTRQSA-N","NameAliasMer":"BRD-K97173328","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K97440159","pert_iname":"BRD-K97440159","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)c1ccccc1","inchi_key":"YSDDRAAKFDNITG-XFWGSAIBSA-N","NameAliasMer":"BRD-K97440159","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K97878521","pert_iname":"BRD-K97878521","canonical_smiles":"CN(C[C@H]1[C@@H]([C@@H](CO)N1C(=O)C1CC1)c1ccc(cc1)-c1cccnc1)C(C)=O","inchi_key":"FDVJJZIWDWLSSN-BDTNDASRSA-N","NameAliasMer":"BRD-K97878521","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K97924280","pert_iname":"BRD-K97924280","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(CC1)C(=O)c1ccccn1)C(=O)Nc1ccc(F)cc1","inchi_key":"VVMXCBAVFRMIBD-RUZDIDTESA-N","NameAliasMer":"BRD-K97924280","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K98161915","pert_iname":"BRD-K98161915","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc3ccc(NC(=O)c4ccncc4)cc3CC1=O","inchi_key":"AZNYJAZMHSMGDJ-RXYILKCJSA-N","is_touchstone":0,"pubchem_cid":"44619237","NameAliasMer":"BRD-K98161915","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K98168679","pert_iname":"BRD-K98168679","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)[C@@H]2CCCN2C)OCc3ccccc3-c4c(C1=O)n(C)c5ccccc45","inchi_key":"QNPXTRYBNJAKIP-ICLSSZMYSA-N","NameAliasMer":"BRD-K98168679","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K98173387","pert_iname":"BRD-K98173387","canonical_smiles":"OC(=O)CCN1C(=S)SC(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O","inchi_key":"ICGJMQLTLREJES-BOPFTXTBSA-N","is_touchstone":0,"pubchem_cid":"44807133","chembl_id":"CHEMBL1711502","molregno":1092233,"PubChem_ID":44807133,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K98173387","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K98194519","pert_iname":"BRD-K98194519","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3c(C)noc3C)ccc2OC[C@@H](C)NC[C@@H]1C","inchi_key":"LINNEEFEDHMFDS-MNVSYLFESA-N","NameAliasMer":"BRD-K98194519","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K98196975","pert_iname":"BRD-K98196975","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C1=O","inchi_key":"IOGICXGLCRDSGV-NWPSSHFQSA-N","is_touchstone":0,"pubchem_cid":"54616112","NameAliasMer":"BRD-K98196975","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K98225498","pert_iname":"BRD-K98225498","canonical_smiles":"OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)C1CCOCC1)-c1cccc(F)c1","inchi_key":"MWKSBEGZIHONLC-WTIAFYNJSA-N","NameAliasMer":"BRD-K98225498","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98238711","pert_iname":"BRD-K98238711","canonical_smiles":"COc1ccccc1NC(=O)N(C)C[C@@H]2Oc3ncc(C#CC(C)C)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO","inchi_key":"KPXBVFREPGCPQF-RNHFSVANSA-N","NameAliasMer":"BRD-K98238711","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98240084","pert_iname":"BRD-K98240084","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCc3ccccc3C2)C[C@H]4[C@@H]1Oc5ccc(NS(=O)(=O)c6ccc(F)cc6)cc45","inchi_key":"RHYJRBPAXZYDBS-VWGZZBOQSA-N","NameAliasMer":"BRD-K98240084","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K98245706","pert_iname":"BRD-K98245706","canonical_smiles":"COc1ccccc1-c1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@@H]12)C(=O)c1cccnc1","inchi_key":"KAWIPUFCWVTOPB-KLJDGLGGSA-N","NameAliasMer":"BRD-K98245706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98252401","pert_iname":"BRD-K98252401","canonical_smiles":"CCC(=O)N1C[C@H]2[C@@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"HIXZTRBEXPKGLV-MZKRTTBSSA-N","NameAliasMer":"BRD-K98252401","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K98439022","pert_iname":"BRD-K98439022","canonical_smiles":"Fc1ccc(c(F)c1)-n1ncc2[C@@H](CCCc12)NC(=O)c1ccccn1","inchi_key":"NEHMBGOWUSGTLI-OAHLLOKOSA-N","is_touchstone":0,"pubchem_cid":"42288156","NameAliasMer":"BRD-K98439022","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K98546418","pert_iname":"BRD-K98546418","canonical_smiles":"CC=Cc1ccc(cc1)[C@H]1[C@H](CO)N(C11CN(C1)C(=O)C1CCCC1)S(=O)(=O)Cc1ccccc1","inchi_key":"GRSRLIGAFUQZLD-SNXRJIJNSA-N","NameAliasMer":"BRD-K98546418","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K98569658","pert_iname":"BRD-K98569658","canonical_smiles":"CN1[C@@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)C1=CCCCC1)C(=O)C1CCCC1","inchi_key":"ZEXPUDQWFJLGCR-FGCOXFRFSA-N","NameAliasMer":"BRD-K98569658","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K98582396","pert_iname":"BRD-K98582396","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccn3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"NFKQXDUJHPCZLU-KHCICDEESA-N","NameAliasMer":"BRD-K98582396","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K98611274","pert_iname":"BRD-K98611274","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)Oc3cc(C#CCC4CCCC4)ccc3S1(=O)=O","inchi_key":"DYHTZISNAWRTSH-CUVVAGTFSA-N","NameAliasMer":"BRD-K98611274","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K98622504","pert_iname":"BRD-K98622504","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3cccc(F)c3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","inchi_key":"KGYIFIZLZVXLPC-RRQZXNHTSA-N","NameAliasMer":"BRD-K98622504","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K98634983","pert_iname":"BRD-K98634983","canonical_smiles":"OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCC(=O)NO","inchi_key":"ZJNHBAZEMXVLLT-IZLGUCAESA-N","is_touchstone":0,"pubchem_cid":"73707342","NameAliasMer":"BRD-K98634983","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98638910","pert_iname":"BRD-K98638910","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO","inchi_key":"VUOOERVJSWLFKU-TYPHKJRUSA-N","NameAliasMer":"BRD-K98638910","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98641517","pert_iname":"BRD-K98641517","canonical_smiles":"CCCN1[C@H]([C@H](CO)[C@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@@H]12)C(=O)NCc1ccncn1","inchi_key":"HXYTZOMMTUQQOD-MDDGOGIGSA-N","NameAliasMer":"BRD-K98641517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98645985","pert_iname":"BRD-K98645985","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccc(cc2)-c2ccccn2)C[C@@H]1C","inchi_key":"DZGZFXRKNSZUSK-MKGJDZFWSA-N","is_touchstone":0,"pubchem_cid":"54633693","chembl_id":"CHEMBL2130605","molregno":1402556,"PubChem_ID":54633693,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K98645985","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K98675009","pert_iname":"BRD-K98675009","canonical_smiles":"OC[C@@H]1[C@H]2[C@H](CN(C(=O)C3CC3)c3ccccc23)N1C(=O)c1ccccc1","inchi_key":"ASBISCBCTXZQKG-XUVXKRRUSA-N","NameAliasMer":"BRD-K98675009","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98676361","pert_iname":"BRD-K98676361","canonical_smiles":"CC(C)COC(=O)N(C)C[C@@H]1OCc2ccccc2-c3ccccc3C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"BBROUNWBLSFMDY-SWYRRKHMSA-N","NameAliasMer":"BRD-K98676361","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K99104612","pert_iname":"BRD-K99104612","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(CCc3ccccc3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","inchi_key":"IOFIBAZLXDARLU-YZIHRLCOSA-N","NameAliasMer":"BRD-K99104612","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K99192901","pert_iname":"BRD-K99192901","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc3cc(C#CC4CCCC4)ccc3S1(=O)=O","inchi_key":"GVDJVSBPXRZCOM-YZIHRLCOSA-N","NameAliasMer":"BRD-K99192901","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K99306975","pert_iname":"BRD-K99306975","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccncc1)C[C@]31CCN(CC2CCOCC2)CC1","inchi_key":"XJDQGQDSIVACGX-AREMUKBSSA-N","NameAliasMer":"BRD-K99306975","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K99333268","pert_iname":"BRD-K99333268","canonical_smiles":"CNC[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"YIDCJSIMEGPZQS-FRQCXROJSA-N","is_touchstone":0,"pubchem_cid":"54621646","NameAliasMer":"BRD-K99333268","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99335646","pert_iname":"BRD-K99335646","canonical_smiles":"CC(C)N(C[C@H]1[C@H]([C@@H](CO)N1C(C)=O)c1ccccc1)C(=O)c1ccc(F)cc1","inchi_key":"WDEIHSYLMKRAJI-BHDDXSALSA-N","NameAliasMer":"BRD-K99335646","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K99339232","pert_iname":"BRD-K99339232","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2CCCCC2)C[C@H]3[C@@H]1Oc4ccc(NC(=O)Nc5ccccc5F)cc34","inchi_key":"GAKFIKLLFOVZGV-ODQDCYGBSA-N","NameAliasMer":"BRD-K99339232","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K99349510","pert_iname":"BRD-K99349510","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)N[C@@H](C)c2ccccc2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"VBARFQGDBKSOKL-PUMORYBASA-N","NameAliasMer":"BRD-K99349510","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99354840","pert_iname":"BRD-K99354840","canonical_smiles":"COc1ccc2c3c([C@H](CO)N(Cc4nccs4)C[C@]33CCN(CC3)C(=O)CN(C)C)n(C)c2c1","inchi_key":"YUHBREGIJPWXHQ-NRFANRHFSA-N","NameAliasMer":"BRD-K99354840","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K99737413","pert_iname":"BRD-K99737413","canonical_smiles":"CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl","inchi_key":"OWJRUDZQZVGTHY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44607577","chembl_id":"CHEMBL1511839","molregno":935723,"PubChem_ID":44607577,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K99737413","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99749622","pert_iname":"BRD-K99749622","canonical_smiles":"COc1cccc(NC(=O)N2CC3(C2)[C@H]([C@H](CO)N3C(C)=O)c2ccccc2)c1","inchi_key":"BMFQPRSVJKABNP-PMACEKPBSA-N","NameAliasMer":"BRD-K99749622","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99750259","pert_iname":"BRD-K99750259","canonical_smiles":"COC(=O)c1ccc(CSc2nc3CCCc3c(O)n2)cc1","inchi_key":"XDOXZFXJIASILF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"16016502","NameAliasMer":"BRD-K99750259","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99750636","pert_iname":"BRD-K99750636","canonical_smiles":"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccn1)C[C@]31CCN(CC1)C(C)=O","inchi_key":"XCYLFIMMFVLLSC-QFIPXVFZSA-N","is_touchstone":0,"pubchem_cid":"60187511","NameAliasMer":"BRD-K99750636","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99756483","pert_iname":"BRD-K99756483","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc4ccc(NC(=O)Cc5cn(C)c6ccccc56)cc4C1=O","inchi_key":"JVQYZDSRPVTFBX-QYUJLGCLSA-N","is_touchstone":0,"pubchem_cid":"44486455","NameAliasMer":"BRD-K99756483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99763083","pert_iname":"BRD-K99763083","canonical_smiles":"CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1","inchi_key":"WFGAJOALFFTPKS-YVHKJVDXSA-N","NameAliasMer":"BRD-K99763083","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99775849","pert_iname":"BRD-K99775849","canonical_smiles":"COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)c3cnccn3)[C@H](CO)O2)nn1","inchi_key":"WCJFLIIYNCSVNP-XPIZARPCSA-N","NameAliasMer":"BRD-K99775849","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K99795671","pert_iname":"BRD-K99795671","canonical_smiles":"CCc1csc(n1)N1[C@H](CO)[C@@H]([C@@H]1C#N)c1ccc(cc1)C=CC","inchi_key":"SLFKQKCTISPXPS-HQCVKXHESA-N","NameAliasMer":"BRD-K99795671","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99803997","pert_iname":"BRD-K99803997","canonical_smiles":"COc1ccc(C[C@@H]2CCc3cnnn3COC[C@H](NC2=O)c2ccccc2)cc1","inchi_key":"RPEPJDZJYGGDNL-UGKGYDQZSA-N","NameAliasMer":"BRD-K99803997","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K99808647","pert_iname":"BRD-K99808647","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O","inchi_key":"AHLJWBISIVXZIU-LLJLJFOGSA-N","NameAliasMer":"BRD-K99808647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99808872","pert_iname":"BRD-K99808872","canonical_smiles":"COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(Cl)c4)cc3C(=O)N2C)O1","inchi_key":"PZXWXIAUASIELU-HFSMHLIXSA-N","NameAliasMer":"BRD-K99808872","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99809487","pert_iname":"BRD-K99809487","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H](N)[C@H](CO)O1","inchi_key":"OCLDGUCQSRMFDC-PRJMDXOYSA-N","NameAliasMer":"BRD-K99809487","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99827928","pert_iname":"BRD-K99827928","canonical_smiles":"CCC(=O)N1C[C@@H]2[C@H]([C@@H](CO)N2C(=O)C1)c1ccc(cc1)C#Cc1cccnc1","inchi_key":"HIXZTRBEXPKGLV-TXTKFYIRSA-N","NameAliasMer":"BRD-K99827928","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99830292","pert_iname":"BRD-K99830292","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2F)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"PXFBSPNBWQCPHK-IZVMNLJQSA-N","is_touchstone":0,"pubchem_cid":"54620222","NameAliasMer":"BRD-K99830292","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99839793","pert_iname":"BRD-K99839793","canonical_smiles":"CCCN(C)C[C@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)c3cccnc3","inchi_key":"BPESNTJMOWBTKP-CSODHUTKSA-N","is_touchstone":0,"pubchem_cid":"54624614","NameAliasMer":"BRD-K99839793","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99842945","pert_iname":"BRD-K99842945","canonical_smiles":"CN1[C@@H](CO)[C@H]2CCN([C@H]2c2cc(ccc12)C1=CCCCC1)C(=O)NC1CCCC1","inchi_key":"WPJYQKYCRIBKOI-FGCOXFRFSA-N","is_touchstone":0,"pubchem_cid":"60187856","NameAliasMer":"BRD-K99842945","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99856384","pert_iname":"BRD-K99856384","canonical_smiles":"CO[C@@H]1CC[C@H]2CCOc3c(cccc3C(=O)N(C)C[C@@H](OC)[C@@H](C)C(=O)N(C)C[C@H]1O2)C#N","inchi_key":"KKWAEGUSNQIREC-IXXBJLTKSA-N","NameAliasMer":"BRD-K99856384","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K99875147","pert_iname":"BRD-K99875147","canonical_smiles":"CCCNC(=O)N1[C@H]2CNC[C@@H]1[C@@H]2c1ccc(cc1)-c1ccccc1F","inchi_key":"JAVNOTHTDHPKGP-PMOLBWCYSA-N","NameAliasMer":"BRD-K99875147","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99880843","pert_iname":"BRD-K99880843","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C","inchi_key":"ILRMXYQNFGXKSX-GQIGUUNPSA-N","NameAliasMer":"BRD-K99880843","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99882679","pert_iname":"BRD-K99882679","canonical_smiles":"CCCNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@H](CO)O1","inchi_key":"KFOACEMMMUKWEO-KCLKCTNDSA-N","NameAliasMer":"BRD-K99882679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99902401","pert_iname":"BRD-K99902401","canonical_smiles":"O[C@@H]1COC[C@H]2O[C@@H](CC(=O)NCc3ccncn3)CC[C@@H]2N(C1)S(=O)(=O)c1cccc(F)c1","inchi_key":"FPMJOPUHYZGMQU-IZZBFERCSA-N","NameAliasMer":"BRD-K99902401","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99913693","pert_iname":"BRD-K99913693","canonical_smiles":"COc1ccccc1-c1cccc(c1)-c1nc(cc2CN([C@H](CCO)c12)[S@](=O)C(C)(C)C)C(=O)N1CCN(C)CC1","inchi_key":"XPPDMEIYHITZLE-KWAZPYRMSA-N","NameAliasMer":"BRD-K99913693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99915395","pert_iname":"BRD-K99915395","canonical_smiles":"C[C@H](NC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(cc23)N(C)C)[C@H](CO)O1)c4ccccc4","inchi_key":"LSNSUZUVRXFZLV-PSKGUGQPSA-N","NameAliasMer":"BRD-K99915395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99927461","pert_iname":"BRD-K99927461","canonical_smiles":"COCCNC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@H](CO)O1","inchi_key":"JDHDHCLBKAEOSQ-QXPQREGVSA-N","NameAliasMer":"BRD-K99927461","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99944604","pert_iname":"BRD-K99944604","canonical_smiles":"COc1cccc(CNC(=O)C[C@@H]2O[C@@H](CO)[C@@H](NC(=O)C3CCC3)C=C2)c1","inchi_key":"QDYPPDFKKOAHDR-QYZOEREBSA-N","NameAliasMer":"BRD-K99944604","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99949435","pert_iname":"BRD-K99949435","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1ccc(F)cc1","inchi_key":"OZIBRDAYFOJMNO-OBWXTZQISA-N","NameAliasMer":"BRD-K99949435","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99950451","pert_iname":"BRD-K99950451","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)NC[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","inchi_key":"FSHWRMSUZBSSQF-YZVOILCLSA-N","NameAliasMer":"BRD-K99950451","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99953989","pert_iname":"BRD-K99953989","canonical_smiles":"CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(ccc3OC[C@H]1O2)C#N","inchi_key":"QGQQBUILFZGYME-BXIUTXANSA-N","NameAliasMer":"BRD-K99953989","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99958302","pert_iname":"BRD-K99958302","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)CCCN(C)C)cc3C1=O","inchi_key":"ZCLFEQBFHRMJFK-MYECLKKLSA-N","NameAliasMer":"BRD-K99958302","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99978152","pert_iname":"BRD-K99978152","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H](C)NC[C@H]1C","inchi_key":"WJKSFTDVZIMVMK-ZMPRRUGASA-N","NameAliasMer":"BRD-K99978152","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99985506","pert_iname":"BRD-K99985506","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCc3ccccc3-c4ccccc4C1=O","inchi_key":"FOMDXHZXOKRLRD-TYPXCFOJSA-N","NameAliasMer":"BRD-K99985506","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99994453","pert_iname":"BRD-K99994453","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)Oc3cc(ccc3S1(=O)=O)C4=CCCCC4","inchi_key":"YNRAMKWVNRHNLY-VHSZZVNMSA-N","is_touchstone":0,"pubchem_cid":"54626992","NameAliasMer":"BRD-K99994453","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99999497","pert_iname":"BRD-K99999497","canonical_smiles":"CC(C)NC(=O)N1[C@H](CO)[C@H]([C@@H]1C#N)c1ccc(cc1)C#CC1CCCCC1","inchi_key":"FHQNTJUBGIRGFL-BDTNDASRSA-N","NameAliasMer":"BRD-K99999497","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M00964333","pert_iname":"BRD-M00964333","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)N[C@@H](C)c4ccccc4)N(C(=O)c4nccnc4)[C@@H]23)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)N[C@@H](C)c4ccccc4)N(C(=O)c4nccnc4)[C@@H]23)c1=O","inchi_key":"UURQJTAZHVTRJQ-JOKLHDHKSA-N","NameAliasMer":"BRD-M00964333","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M02207845","pert_iname":"BRD-M02207845","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N3C(=O)c2ccc(F)cc2)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N3C(=O)c2ccc(F)cc2)c1=O","inchi_key":"MWRJRRDCKGAZGY-GGYVRXRWSA-N","NameAliasMer":"BRD-M02207845","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M03805540","pert_iname":"BRD-M03805540","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)Nc4ccccc4)N(CC4CCCC4)[C@H]23)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)Nc4ccccc4)N(CC4CCCC4)[C@H]23)c1=O","inchi_key":"JGMZPIIESMRTQR-ZIUDJAMWSA-N","NameAliasMer":"BRD-M03805540","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M03817478","pert_iname":"BRD-M03817478","canonical_smiles":"CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(=O)c(C=CC)ccc3[C@@H]1N2CC1CCCC1.CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(=O)c(ccc3[C@@H]1N2CC1CCCC1)C=C/C","inchi_key":"ZGZYPOOKVOHETF-XSGFGFKGSA-N","NameAliasMer":"BRD-M03817478","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-M15189060","pert_iname":"BRD-M15189060","canonical_smiles":"CN1CC(=O)NC1=N.NCCc1c[nH]c2cc(O)ccc12","inchi_key":"QFQJOXLBNOGHCW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707567","NameAliasMer":"BRD-M15189060","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M16214895","pert_iname":"BRD-M16214895","canonical_smiles":"CN1CC(=O)NC1=N.COc1cc(O)cc2c(CCN)c[nH]c12","inchi_key":"BSHWDEUVZCKCOX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707565","NameAliasMer":"BRD-M16214895","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M17304464","pert_iname":"BRD-M17304464","canonical_smiles":"CC=Cc1ccc2[C@@H]3[C@@H]([C@@H](CO)[C@H](Cn2c1=O)N3C)C(=O)NCc1ccccn1.CC=C/c1ccc2[C@@H]3[C@@H]([C@@H](CO)[C@H](Cn2c1=O)N3C)C(=O)NCc1ccccn1","inchi_key":"IHSKUGUXVPPFMN-CYYYMMCWSA-N","NameAliasMer":"BRD-M17304464","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M18093923","pert_iname":"BRD-M18093923","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCC(F)(F)F)N(C(=O)c4cccnc4)[C@@H]23)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCC(F)(F)F)N(C(=O)c4cccnc4)[C@@H]23)c1=O","inchi_key":"MMSVXHZGTZHGPG-YEYLPMBRSA-N","NameAliasMer":"BRD-M18093923","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M18345234","pert_iname":"BRD-M18345234","canonical_smiles":"CCN1[C@H]2Cn3c(=O)c(C=CC)ccc3[C@@H]1[C@H](C(=O)N[C@H](C)c1ccccc1)[C@H]2CO.CCN1[C@H]2Cn3c(=O)c(C=C/C)ccc3[C@@H]1[C@H](C(=O)N[C@H](C)c1ccccc1)[C@H]2CO","inchi_key":"QNYIUHHVJKFROO-XNECVGOFSA-N","NameAliasMer":"BRD-M18345234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M19115046","pert_iname":"BRD-M19115046","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCc4ccncn4)N(C(=O)NC4CCCC4)[C@@H]23)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCc4ccncn4)N(C(=O)NC4CCCC4)[C@@H]23)c1=O","inchi_key":"SIZLOKOVAXLSOF-FVRSGQABSA-N","NameAliasMer":"BRD-M19115046","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M20534100","pert_iname":"BRD-M20534100","canonical_smiles":"COc1ccccc1CN1[C@@H](C(=O)N2CCOCC2)[C@H](CO)[C@H]2Cn3c(=O)c(C=CC)ccc3[C@@H]12.COc1ccccc1CN1[C@@H](C(=O)N2CCOCC2)[C@H](CO)[C@H]2Cn3c(=O)c(C=C/C)ccc3[C@@H]12","inchi_key":"MUKTYZHOEUTDIA-BODYVZRESA-N","NameAliasMer":"BRD-M20534100","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M22248829","pert_iname":"BRD-M22248829","canonical_smiles":"CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C=CC)c3=O)[C@H]2N1Cc1cocn1.CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C=C/C)c3=O)[C@H]2N1Cc1cocn1","inchi_key":"GOSQUEMGCNFWKR-GTHUXJDQSA-N","NameAliasMer":"BRD-M22248829","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M22422412","pert_iname":"BRD-M22422412","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCCc4ncn(C)c4)N(C(=O)C4CCC4)[C@H]23)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCCc4ncn(C)c4)N(C(=O)C4CCC4)[C@H]23)c1=O","inchi_key":"KFLXYRYRDPTUGX-MUSMGLNYSA-N","NameAliasMer":"BRD-M22422412","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M22555785","pert_iname":"BRD-M22555785","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(O)=O)[C@H]2N3S(=O)(=O)c2ccccc2F)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(O)=O)[C@H]2N3S(=O)(=O)c2ccccc2F)c1=O","inchi_key":"FZXWICNJJBUHOD-FWVUMGCLSA-N","NameAliasMer":"BRD-M22555785","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M23605671","pert_iname":"BRD-M23605671","canonical_smiles":"COc1ccccc1CN1[C@@H]2Cn3c(=O)c(C=CC)ccc3[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO.COc1ccccc1CN1[C@@H]2Cn3c(=O)c(C=C/C)ccc3[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO","inchi_key":"JHOBQZIWRGZUGJ-CXFGJDQDSA-N","NameAliasMer":"BRD-M23605671","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M23876883","pert_iname":"BRD-M23876883","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCc4ccccc4Cl)N(S(C)(=O)=O)[C@H]23)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCc4ccccc4Cl)N(S(C)(=O)=O)[C@H]23)c1=O","inchi_key":"UCSZHFMIVXFQBI-IJDOWDPKSA-N","NameAliasMer":"BRD-M23876883","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M24732042","pert_iname":"BRD-M24732042","canonical_smiles":"COCC(=O)N1[C@H]2Cn3c(ccc(C=CC)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCc1ccc2OCOc2c1.COCC(=O)N1[C@H]2Cn3c(ccc(C=C/C)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCc1ccc2OCOc2c1","inchi_key":"GLTXLIQGXWGMJJ-CMEYWLSJSA-N","NameAliasMer":"BRD-M24732042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M25555076","pert_iname":"BRD-M25555076","canonical_smiles":"CN1CC(=O)NC1=N.COc1cc2[nH]cc(CCN)c2cc1O","inchi_key":"ZTIFAQWAFGFDSE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707564","NameAliasMer":"BRD-M25555076","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M28080892","pert_iname":"BRD-M28080892","canonical_smiles":"CCC(=O)N1[C@@H]2Cn3c(ccc(C=CC)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)NCCc1cn(C)cn1.CCC(=O)N1[C@@H]2Cn3c(ccc(C=C/C)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)NCCc1cn(C)cn1","inchi_key":"WMZNZTBMFPTLSB-KOYLBJCESA-N","NameAliasMer":"BRD-M28080892","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M28563253","pert_iname":"BRD-M28563253","canonical_smiles":"C[N+](C)(C)CCOc1ccc(CCN)cc1O.C[N+](C)(C)CCOc1cc(CCN)ccc1O","inchi_key":"ODFNINQRCUMTGK-UHFFFAOYSA-P","is_touchstone":0,"pubchem_cid":"73707571","NameAliasMer":"BRD-M28563253","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M29192968","pert_iname":"BRD-M29192968","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCCCN4CCOCC4)[C@H]2N3Cc2ncoc2)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCCCN4CCOCC4)[C@H]2N3Cc2ncoc2)c1=O","inchi_key":"BHAQUFGGEAXVJP-IHMYRQIWSA-N","NameAliasMer":"BRD-M29192968","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M29370314","pert_iname":"BRD-M29370314","canonical_smiles":"CN(C)CCOc1ccc(CCN)cc1O.CN(C)CCOc1cc(CCN)ccc1O","inchi_key":"CMUKOSUBFJRTEO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707568","NameAliasMer":"BRD-M29370314","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M30664582","pert_iname":"BRD-M30664582","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)Nc4ccccc4)N(CC4CCCC4)[C@@H]23)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)Nc4ccccc4)N(CC4CCCC4)[C@@H]23)c1=O","inchi_key":"JGMZPIIESMRTQR-CJRGDIJNSA-N","NameAliasMer":"BRD-M30664582","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M30758753","pert_iname":"BRD-M30758753","canonical_smiles":"CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C=CC)c3=O)[C@@H]1N2Cc1cccc(Cl)c1.CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C=C/C)c3=O)[C@@H]1N2Cc1cccc(Cl)c1","inchi_key":"DDLCGIHGNSZQJS-WMNJRWIKSA-N","NameAliasMer":"BRD-M30758753","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M31016039","pert_iname":"BRD-M31016039","canonical_smiles":"CC=Cc1ccc2[C@@H]3[C@H](Cn2c1=O)[C@@H](CO)[C@@H](N3Cc1cc(F)ccc1F)C(=O)Nc1nccs1.CC=C/c1ccc2[C@@H]3[C@H](Cn2c1=O)[C@@H](CO)[C@@H](N3Cc1cc(F)ccc1F)C(=O)Nc1nccs1","inchi_key":"LROWCOSISYCRIQ-VHWLEYGISA-N","NameAliasMer":"BRD-M31016039","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M31111440","pert_iname":"BRD-M31111440","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(=O)c(C=CC)ccc3[C@H]1N2S(=O)(=O)c1cccc(C)c1.COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(=O)c(C=C/C)ccc3[C@H]1N2S(=O)(=O)c1cccc(C)c1","inchi_key":"OPJCSXFNIRQLBQ-LWUOBCQHSA-N","NameAliasMer":"BRD-M31111440","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M31871110","pert_iname":"BRD-M31871110","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)N(C)C)N(CCC(F)(F)F)[C@@H]23)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)N(C)C)N(CCC(F)(F)F)[C@@H]23)c1=O","inchi_key":"CJGQOCAJLGESLC-OMBGKVETSA-N","NameAliasMer":"BRD-M31871110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M32495507","pert_iname":"BRD-M32495507","canonical_smiles":"CCN1[C@@H](C(=O)NC2Cc3ccccc3C2)[C@H](CO)[C@H]2Cn3c(=O)c(C=CC)ccc3[C@@H]12.CCN1[C@@H](C(=O)NC2Cc3ccccc3C2)[C@H](CO)[C@H]2Cn3c(=O)c(ccc3[C@@H]12)C=C/C","inchi_key":"HOSOAPKQWKWYQB-IQEMNFCBSA-N","NameAliasMer":"BRD-M32495507","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M32778103","pert_iname":"BRD-M32778103","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)c4nccnc4)[C@H]23)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)c4nccnc4)[C@H]23)c1=O","inchi_key":"UURQJTAZHVTRJQ-NVCLPCFHSA-N","is_touchstone":0,"pubchem_cid":"54660979","NameAliasMer":"BRD-M32778103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M33077182","pert_iname":"BRD-M33077182","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)N4CCCCC4)[C@@H]2N3Cc2ccccn2)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)N4CCCCC4)[C@@H]2N3Cc2ccccn2)c1=O","inchi_key":"DZORKODRLHXEMH-IXJFYMQMSA-N","NameAliasMer":"BRD-M33077182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M36167927","pert_iname":"BRD-M36167927","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)N4CCc5ccccc5C4)N(C(=O)C4CC4)[C@H]23)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)N4CCc5ccccc5C4)N(C(=O)C4CC4)[C@H]23)c1=O","inchi_key":"LXQGCCZCUUVADU-ZWXZLVFNSA-N","NameAliasMer":"BRD-M36167927","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M39727370","pert_iname":"BRD-M39727370","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCc4ccncn4)N(C(=O)NC4CCCC4)[C@H]23)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCc4ccncn4)N(C(=O)NC4CCCC4)[C@H]23)c1=O","inchi_key":"SIZLOKOVAXLSOF-WJDHABMXSA-N","NameAliasMer":"BRD-M39727370","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M39787390","pert_iname":"BRD-M39787390","canonical_smiles":"CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(=O)c(C=CC)ccc3[C@H]1N2CC1CCCC1.CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(=O)c(ccc3[C@H]1N2CC1CCCC1)C=C/C","inchi_key":"ZGZYPOOKVOHETF-NLPWMXNUSA-N","NameAliasMer":"BRD-M39787390","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M40384033","pert_iname":"BRD-M40384033","canonical_smiles":"CC=Cc1ccc2[C@H]3[C@@H](Cn2c1=O)[C@H](CO)[C@H](N3Cc1cc(F)ccc1F)C(=O)Nc1nccs1.CC=C/c1ccc2[C@H]3[C@@H](Cn2c1=O)[C@H](CO)[C@H](N3Cc1cc(F)ccc1F)C(=O)Nc1nccs1","inchi_key":"LROWCOSISYCRIQ-VPMYRVTJSA-N","NameAliasMer":"BRD-M40384033","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M40773246","pert_iname":"BRD-M40773246","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCc4ccc(F)cc4)N(Cc4cncnc4)[C@H]23)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCc4ccc(F)cc4)N(Cc4cncnc4)[C@H]23)c1=O","inchi_key":"AGZSFSMFFQULRF-IVUMAWKZSA-N","NameAliasMer":"BRD-M40773246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M41154708","pert_iname":"BRD-M41154708","canonical_smiles":"CCN1[C@H](C(=O)NC2Cc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(=O)c(C=CC)ccc3[C@H]12.CCN1[C@H](C(=O)NC2Cc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(=O)c(ccc3[C@H]12)C=C/C","inchi_key":"HOSOAPKQWKWYQB-KNFGSJPGSA-N","NameAliasMer":"BRD-M41154708","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-M44900776","pert_iname":"BRD-M44900776","canonical_smiles":"CC=Cc1ccc2[C@@H]3N[C@H](Cn2c1=O)[C@@H](CO)[C@@H]3C(=O)NCc1ccc2OCOc2c1.CC=C/c1ccc2[C@@H]3N[C@H](Cn2c1=O)[C@@H](CO)[C@@H]3C(=O)NCc1ccc2OCOc2c1","inchi_key":"IHPZOKOAQWUWOA-LDHVLNSKSA-N","NameAliasMer":"BRD-M44900776","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-M49151292","pert_iname":"BRD-M49151292","canonical_smiles":"CCC(=O)N1[C@@H]2Cn3c(=O)c(C=CC)ccc3[C@H]1[C@@H](C(=O)Nc1ccc(cc1)-c1ccccc1)[C@@H]2CO.CCC(=O)N1[C@@H]2Cn3c(=O)c(C=C/C)ccc3[C@H]1[C@@H](C(=O)Nc1ccc(cc1)-c1ccccc1)[C@@H]2CO","inchi_key":"NIJCPLGBNZYRBS-ATTHFJLZSA-N","NameAliasMer":"BRD-M49151292","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M51208417","pert_iname":"BRD-M51208417","canonical_smiles":"COc1ccccc1CN1[C@H](C(=O)N2CCOCC2)[C@@H](CO)[C@@H]2Cn3c(=O)c(C=CC)ccc3[C@H]12.COc1ccccc1CN1[C@H](C(=O)N2CCOCC2)[C@@H](CO)[C@@H]2Cn3c(=O)c(C=C/C)ccc3[C@H]12","inchi_key":"MUKTYZHOEUTDIA-PDSYRFPBSA-N","NameAliasMer":"BRD-M51208417","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M51239075","pert_iname":"BRD-M51239075","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NC4CCC4)[C@H]2N3C(=O)c2ccccn2)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NC4CCC4)[C@H]2N3C(=O)c2ccccn2)c1=O","inchi_key":"HWNQSPGDBFKSOQ-PCEUYWCVSA-N","NameAliasMer":"BRD-M51239075","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M52804417","pert_iname":"BRD-M52804417","canonical_smiles":"COCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C=CC)c3=O)[C@H]1N2Cc1nccs1.COCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C=C/C)c3=O)[C@H]1N2Cc1nccs1","inchi_key":"QVJUFKVGYWDMAL-SXGXYQQXSA-N","NameAliasMer":"BRD-M52804417","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M53302603","pert_iname":"BRD-M53302603","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(=O)c(C=CC)ccc3[C@@H]1N2S(=O)(=O)c1cccc(C)c1.COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(=O)c(C=C/C)ccc3[C@@H]1N2S(=O)(=O)c1cccc(C)c1","inchi_key":"OPJCSXFNIRQLBQ-WICKTZIJSA-N","NameAliasMer":"BRD-M53302603","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M53346459","pert_iname":"BRD-M53346459","canonical_smiles":"CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C=CC)c3=O)[C@@H]2N1Cc1ccccc1Cl.CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C=C/C)c3=O)[C@@H]2N1Cc1ccccc1Cl","inchi_key":"BBJDFTMDCDCETN-FEGHWDKZSA-N","NameAliasMer":"BRD-M53346459","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M54407015","pert_iname":"BRD-M54407015","canonical_smiles":"CC=Cc1ccc2[C@H]3N[C@@H](C(=O)NC4CCC4)[C@H](CO)[C@H]3Cn2c1=O.OC[C@@H]1[C@H]2Cn3c(=O)c(ccc3[C@H]2N[C@H]1C(=O)NC1CCC1)C=C/C","inchi_key":"GQOYXRHDZAOOFT-OMAUUQPDSA-N","NameAliasMer":"BRD-M54407015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M54814689","pert_iname":"BRD-M54814689","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NC4CCC4)[C@@H]2N3C(=O)c2ccccn2)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NC4CCC4)[C@@H]2N3C(=O)c2ccccn2)c1=O","inchi_key":"HWNQSPGDBFKSOQ-ZCHRXCPBSA-N","NameAliasMer":"BRD-M54814689","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M55020616","pert_iname":"BRD-M55020616","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(=O)c(C=CC)ccc3[C@@H]2N1CCc1ccccc1.COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(=O)c(ccc3[C@@H]2N1CCc1ccccc1)C=C/C","inchi_key":"HWXVAOXZBVDFCJ-PMBOPSJOSA-N","NameAliasMer":"BRD-M55020616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M56188090","pert_iname":"BRD-M56188090","canonical_smiles":"COc1cccc(CNC(=O)[C@@H]2N[C@H]3[C@H](Cn4c3ccc(C=CC)c4=O)[C@H]2CO)c1.COc1cccc(CNC(=O)[C@@H]2N[C@H]3[C@H](Cn4c3ccc(C=C/C)c4=O)[C@H]2CO)c1","inchi_key":"GZTMFBFGJVKLKE-SWBCVRAPSA-N","NameAliasMer":"BRD-M56188090","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M58317392","pert_iname":"BRD-M58317392","canonical_smiles":"CCC(=O)N1[C@H]2Cn3c(=O)c(C=CC)ccc3[C@@H]1[C@H](C(=O)Nc1ccc(cc1)-c1ccccc1)[C@H]2CO.CCC(=O)N1[C@H]2Cn3c(=O)c(C=C/C)ccc3[C@@H]1[C@H](C(=O)Nc1ccc(cc1)-c1ccccc1)[C@H]2CO","inchi_key":"NIJCPLGBNZYRBS-RPYJAHALSA-N","NameAliasMer":"BRD-M58317392","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M58692868","pert_iname":"BRD-M58692868","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCCc4ncn(C)c4)N(C(=O)C4CCC4)[C@@H]23)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCCc4ncn(C)c4)N(C(=O)C4CCC4)[C@@H]23)c1=O","inchi_key":"KFLXYRYRDPTUGX-DJTCQFJVSA-N","NameAliasMer":"BRD-M58692868","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M59406954","pert_iname":"BRD-M59406954","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NC4CCC4)[C@H]2N3S(=O)(=O)c2ncn(C)c2)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NC4CCC4)[C@H]2N3S(=O)(=O)c2ncn(C)c2)c1=O","inchi_key":"MAYPJGPMDPCVRU-HNCSKEEBSA-N","NameAliasMer":"BRD-M59406954","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M60886831","pert_iname":"BRD-M60886831","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)N(C(=O)c4cccnc4)[C@H]23)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)N(C(=O)c4cccnc4)[C@H]23)c1=O","inchi_key":"MMSVXHZGTZHGPG-NUKVJJGHSA-N","NameAliasMer":"BRD-M60886831","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M63389385","pert_iname":"BRD-M63389385","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCC4CC4)N(Cc4nccs4)[C@@H]23)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCC4CC4)N(Cc4nccs4)[C@@H]23)c1=O","inchi_key":"JBQIXEWNJHRVMZ-OSXHJNLWSA-N","NameAliasMer":"BRD-M63389385","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M64817521","pert_iname":"BRD-M64817521","canonical_smiles":"CCCN1[C@@H]2Cn3c(=O)c(C=CC)ccc3[C@H]1[C@@H](C(=O)NCc1ccc(F)cc1)[C@@H]2CO.CCCN1[C@@H]2Cn3c(=O)c(C=C/C)ccc3[C@H]1[C@@H](C(=O)NCc1ccc(F)cc1)[C@@H]2CO","inchi_key":"GGIDMMYQUXUKCO-RWUMBAORSA-N","NameAliasMer":"BRD-M64817521","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M65187017","pert_iname":"BRD-M65187017","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCC4CC4)N(Cc4nccs4)[C@H]23)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCC4CC4)N(Cc4nccs4)[C@H]23)c1=O","inchi_key":"JBQIXEWNJHRVMZ-LJZRPPDPSA-N","NameAliasMer":"BRD-M65187017","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M66254575","pert_iname":"BRD-M66254575","canonical_smiles":"COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(=O)c(C=CC)ccc3[C@H]2N1CCc1ccccc1.COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(=O)c(ccc3[C@H]2N1CCc1ccccc1)C=C/C","inchi_key":"HWXVAOXZBVDFCJ-PNJOTBKASA-N","NameAliasMer":"BRD-M66254575","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M66672790","pert_iname":"BRD-M66672790","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCC4CCCCC4)[C@H]2N3C(C)=O)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCC4CCCCC4)[C@H]2N3C(C)=O)c1=O","inchi_key":"MTFSLJXEIRKOKM-XSGFGFKGSA-N","NameAliasMer":"BRD-M66672790","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M68558198","pert_iname":"BRD-M68558198","canonical_smiles":"CN1CC(=O)NC1=N.NCCc1c[nH]c2cccc(O)c12","inchi_key":"HINKXEZWHNBZFE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707592","NameAliasMer":"BRD-M68558198","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M69191681","pert_iname":"BRD-M69191681","canonical_smiles":"CCN1[C@@H]2Cn3c(=O)c(C=CC)ccc3[C@H]1[C@@H](C(=O)N[C@H](C)c1ccccc1)[C@@H]2CO.CCN1[C@@H]2Cn3c(=O)c(C=C/C)ccc3[C@H]1[C@@H](C(=O)N[C@H](C)c1ccccc1)[C@@H]2CO","inchi_key":"QNYIUHHVJKFROO-CQAFDOCSSA-N","NameAliasMer":"BRD-M69191681","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M69929484","pert_iname":"BRD-M69929484","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)N(C)C)N(CCC(F)(F)F)[C@H]23)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)N(C)C)N(CCC(F)(F)F)[C@H]23)c1=O","inchi_key":"CJGQOCAJLGESLC-XAZNIJQHSA-N","NameAliasMer":"BRD-M69929484","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M70861773","pert_iname":"BRD-M70861773","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCCN4CCCC4)N(C(=O)NC(C)C)[C@H]23)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCCN4CCCC4)N(C(=O)NC(C)C)[C@H]23)c1=O","inchi_key":"CBUQVPCXQOBTTM-OJSQGVTQSA-N","NameAliasMer":"BRD-M70861773","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M72906282","pert_iname":"BRD-M72906282","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NC4CCC4)[C@@H]2N3S(=O)(=O)c2ncn(C)c2)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NC4CCC4)[C@@H]2N3S(=O)(=O)c2ncn(C)c2)c1=O","inchi_key":"MAYPJGPMDPCVRU-CZAFTZQFSA-N","NameAliasMer":"BRD-M72906282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M73564418","pert_iname":"BRD-M73564418","canonical_smiles":"CCN1[C@H]2Cn3c(=O)c(C=CC)ccc3[C@@H]1[C@H](C(=O)N[C@@H](C)c1ccccc1)[C@H]2CO.CCN1[C@H]2Cn3c(=O)c(C=C/C)ccc3[C@@H]1[C@H](C(=O)N[C@@H](C)c1ccccc1)[C@H]2CO","inchi_key":"QNYIUHHVJKFROO-CASUZUPASA-N","NameAliasMer":"BRD-M73564418","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M76499661","pert_iname":"BRD-M76499661","canonical_smiles":"COc1ccccc1CN1[C@H]2Cn3c(=O)c(C=CC)ccc3[C@@H]1[C@H](C(=O)NCC1CC1)[C@H]2CO.COc1ccccc1CN1[C@H]2Cn3c(=O)c(C=C/C)ccc3[C@@H]1[C@H](C(=O)NCC1CC1)[C@H]2CO","inchi_key":"JHOBQZIWRGZUGJ-GHWRSBIYSA-N","NameAliasMer":"BRD-M76499661","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M76969896","pert_iname":"BRD-M76969896","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCCCN(C)C)[C@H]2N3C(=O)c2ccccc2F)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCCCN(C)C)[C@H]2N3C(=O)c2ccccc2F)c1=O","inchi_key":"HYTUMCUDYCUVDJ-JHGZHARESA-N","NameAliasMer":"BRD-M76969896","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M77258496","pert_iname":"BRD-M77258496","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)N4CCCCC4)[C@H]2N3Cc2ccccn2)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)N4CCCCC4)[C@H]2N3Cc2ccccn2)c1=O","inchi_key":"DZORKODRLHXEMH-CNCLTPOQSA-N","NameAliasMer":"BRD-M77258496","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M77293869","pert_iname":"BRD-M77293869","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N3CCc2ccccc2)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N3CCc2ccccc2)c1=O","inchi_key":"DXCGDKXJJDOURF-CISDEKMLSA-N","NameAliasMer":"BRD-M77293869","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M77861050","pert_iname":"BRD-M77861050","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCC4CCCCC4)[C@@H]2N3C(C)=O)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCC4CCCCC4)[C@@H]2N3C(C)=O)c1=O","inchi_key":"MTFSLJXEIRKOKM-NLPWMXNUSA-N","NameAliasMer":"BRD-M77861050","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M78319284","pert_iname":"BRD-M78319284","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCCCN(C)C)[C@@H]2N3C(=O)c2ccccc2F)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCCCN(C)C)[C@@H]2N3C(=O)c2ccccc2F)c1=O","inchi_key":"HYTUMCUDYCUVDJ-GTBANQJZSA-N","NameAliasMer":"BRD-M78319284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M79326715","pert_iname":"BRD-M79326715","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCc4ccccc4Cl)N(S(C)(=O)=O)[C@@H]23)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCc4ccccc4Cl)N(S(C)(=O)=O)[C@@H]23)c1=O","inchi_key":"UCSZHFMIVXFQBI-ONOPUZHMSA-N","NameAliasMer":"BRD-M79326715","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M80240720","pert_iname":"BRD-M80240720","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCCN4CCCC4)N(C(=O)NC(C)C)[C@@H]23)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCCN4CCCC4)N(C(=O)NC(C)C)[C@@H]23)c1=O","inchi_key":"CBUQVPCXQOBTTM-RBBNHILASA-N","NameAliasMer":"BRD-M80240720","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M82627054","pert_iname":"BRD-M82627054","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCCc4ccncc4)[C@H]2N3CCC(F)(F)F)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCCc4ccncc4)[C@H]2N3CCC(F)(F)F)c1=O","inchi_key":"ADTLNXINPWOAFZ-FIETYXFUSA-N","NameAliasMer":"BRD-M82627054","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M85886474","pert_iname":"BRD-M85886474","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)N4CCCCC4)[C@@H]2N3C(=O)C2CCC2)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)N4CCCCC4)[C@@H]2N3C(=O)C2CCC2)c1=O","inchi_key":"WJKJVCBRAFWZEB-IRIPNOOASA-N","NameAliasMer":"BRD-M85886474","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M85914958","pert_iname":"BRD-M85914958","canonical_smiles":"CCN1[C@H]2Cn3c(ccc(C=CC)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)N1CCc2ccccc2C1.CCN1[C@H]2Cn3c(ccc(C=C/C)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)N1CCc2ccccc2C1","inchi_key":"RTSTWBAHJBYZDW-WITXEOOKSA-N","NameAliasMer":"BRD-M85914958","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M87776818","pert_iname":"BRD-M87776818","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)N4CCCCC4)[C@H]2N3C(=O)C2CCC2)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)N4CCCCC4)[C@H]2N3C(=O)C2CCC2)c1=O","inchi_key":"WJKJVCBRAFWZEB-ZDFWTMOSSA-N","NameAliasMer":"BRD-M87776818","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M88044810","pert_iname":"BRD-M88044810","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N3CCc2ccccc2)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N3CCc2ccccc2)c1=O","inchi_key":"DXCGDKXJJDOURF-KRJWZJQASA-N","NameAliasMer":"BRD-M88044810","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M88256629","pert_iname":"BRD-M88256629","canonical_smiles":"CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C=CC)c3=O)[C@@H]2N1Cc1cocn1.CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C=C/C)c3=O)[C@@H]2N1Cc1cocn1","inchi_key":"GOSQUEMGCNFWKR-YJOHIXJFSA-N","NameAliasMer":"BRD-M88256629","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M88324697","pert_iname":"BRD-M88324697","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@H](N(C)[C@@H]23)C(=O)N2CCC(CC2)Cc2ccccc2)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@H](N(C)[C@@H]23)C(=O)N2CCC(CC2)Cc2ccccc2)c1=O","inchi_key":"RCRORROKKZWOHQ-ILYPDCDPSA-N","NameAliasMer":"BRD-M88324697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M88429329","pert_iname":"BRD-M88429329","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@@H](N(C)[C@H]23)C(=O)N2CCC(CC2)Cc2ccccc2)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@@H](N(C)[C@H]23)C(=O)N2CCC(CC2)Cc2ccccc2)c1=O","inchi_key":"RCRORROKKZWOHQ-QSXOYBCMSA-N","NameAliasMer":"BRD-M88429329","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M90541854","pert_iname":"BRD-M90541854","canonical_smiles":"CCN1[C@@H]2Cn3c(ccc(C=CC)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)N1CCc2ccccc2C1.CCN1[C@@H]2Cn3c(ccc(C=C/C)c3=O)[C@H]1[C@H]([C@@H]2CO)C(=O)N1CCc2ccccc2C1","inchi_key":"RTSTWBAHJBYZDW-VTQDNXMLSA-N","NameAliasMer":"BRD-M90541854","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M91342002","pert_iname":"BRD-M91342002","canonical_smiles":"CCCN1[C@H]2Cn3c(=O)c(C=CC)ccc3[C@@H]1[C@H](C(=O)NCc1ccc(F)cc1)[C@H]2CO.CCCN1[C@H]2Cn3c(=O)c(C=C/C)ccc3[C@@H]1[C@H](C(=O)NCc1ccc(F)cc1)[C@H]2CO","inchi_key":"GGIDMMYQUXUKCO-XCCFBOGYSA-N","NameAliasMer":"BRD-M91342002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M91737268","pert_iname":"BRD-M91737268","canonical_smiles":"CN1CC(=O)NC1=N.COc1ccc2c(CCN)c[nH]c2c1","inchi_key":"DFRUTGRPXJKUIB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707578","NameAliasMer":"BRD-M91737268","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M91803535","pert_iname":"BRD-M91803535","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCCc4ccncc4)[C@@H]2N3CCC(F)(F)F)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCCc4ccncc4)[C@@H]2N3CCC(F)(F)F)c1=O","inchi_key":"ADTLNXINPWOAFZ-PWGLSNLWSA-N","NameAliasMer":"BRD-M91803535","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M91876180","pert_iname":"BRD-M91876180","canonical_smiles":"COc1cccc(CNC(=O)[C@H]2N[C@@H]3[C@@H](Cn4c3ccc(C=CC)c4=O)[C@@H]2CO)c1.COc1cccc(CNC(=O)[C@H]2N[C@@H]3[C@@H](Cn4c3ccc(C=C/C)c4=O)[C@@H]2CO)c1","inchi_key":"GZTMFBFGJVKLKE-CFCJOGGUSA-N","NameAliasMer":"BRD-M91876180","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M92802283","pert_iname":"BRD-M92802283","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCc4ccc(F)cc4)N(Cc4cncnc4)[C@@H]23)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)NCc4ccc(F)cc4)N(Cc4cncnc4)[C@@H]23)c1=O","inchi_key":"AGZSFSMFFQULRF-CWUUPWPKSA-N","NameAliasMer":"BRD-M92802283","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M94053246","pert_iname":"BRD-M94053246","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCc4cc(F)cc(F)c4)[C@H]2N3S(C)(=O)=O)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)NCc4cc(F)cc(F)c4)[C@H]2N3S(C)(=O)=O)c1=O","inchi_key":"CCZGDERCCJEOFJ-XQCHWOEBSA-N","NameAliasMer":"BRD-M94053246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M94242351","pert_iname":"BRD-M94242351","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)N4CCc5ccccc5C4)N(C(=O)C4CC4)[C@@H]23)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)N4CCc5ccccc5C4)N(C(=O)C4CC4)[C@@H]23)c1=O","inchi_key":"LXQGCCZCUUVADU-YARPSLNSSA-N","NameAliasMer":"BRD-M94242351","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M94512770","pert_iname":"BRD-M94512770","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)c4nccnc4)[C@@H]23)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)c4nccnc4)[C@@H]23)c1=O","inchi_key":"UURQJTAZHVTRJQ-MYKHNXKGSA-N","NameAliasMer":"BRD-M94512770","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M95331451","pert_iname":"BRD-M95331451","canonical_smiles":"CCN1[C@@H]2Cn3c(=O)c(C=CC)ccc3[C@H]1[C@@H](C(=O)N[C@@H](C)c1ccccc1)[C@@H]2CO.CCN1[C@@H]2Cn3c(=O)c(C=C/C)ccc3[C@H]1[C@@H](C(=O)N[C@@H](C)c1ccccc1)[C@@H]2CO","inchi_key":"QNYIUHHVJKFROO-QUBRPECCSA-N","NameAliasMer":"BRD-M95331451","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M95429326","pert_iname":"BRD-M95429326","canonical_smiles":"CC=Cc1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N3C(=O)c2ccc(F)cc2)c1=O.CC=C/c1ccc2n(C[C@@H]3[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N3C(=O)c2ccc(F)cc2)c1=O","inchi_key":"MWRJRRDCKGAZGY-ROFVPFGISA-N","NameAliasMer":"BRD-M95429326","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M95763088","pert_iname":"BRD-M95763088","canonical_smiles":"CCC(=O)N1[C@H]2Cn3c(ccc(C=CC)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCCc1cn(C)cn1.CCC(=O)N1[C@H]2Cn3c(ccc(C=C/C)c3=O)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCCc1cn(C)cn1","inchi_key":"WMZNZTBMFPTLSB-GEYVEPQASA-N","NameAliasMer":"BRD-M95763088","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M97057852","pert_iname":"BRD-M97057852","canonical_smiles":"COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C=CC)c3=O)[C@@H]1N2Cc1nccs1.COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C=C/C)c3=O)[C@@H]1N2Cc1nccs1","inchi_key":"QVJUFKVGYWDMAL-MGMHOQGXSA-N","NameAliasMer":"BRD-M97057852","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M97109212","pert_iname":"BRD-M97109212","canonical_smiles":"CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C=CC)c3=O)[C@H]2N1Cc1ccccc1Cl.CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C=C/C)c3=O)[C@H]2N1Cc1ccccc1Cl","inchi_key":"BBJDFTMDCDCETN-JGQYPKSMSA-N","NameAliasMer":"BRD-M97109212","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M97925630","pert_iname":"BRD-M97925630","canonical_smiles":"COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(=O)c(C=CC)ccc3[C@H]1N2CC1CCOCC1.COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(=O)c(ccc3[C@H]1N2CC1CCOCC1)C=C/C","inchi_key":"CWELBPBUWGSKQY-WQNARRNSSA-N","NameAliasMer":"BRD-M97925630","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M98484762","pert_iname":"BRD-M98484762","canonical_smiles":"CC=Cc1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(O)=O)[C@@H]2N3S(=O)(=O)c2ccccc2F)c1=O.CC=C/c1ccc2n(C[C@H]3[C@H](CO)[C@@H](C(O)=O)[C@@H]2N3S(=O)(=O)c2ccccc2F)c1=O","inchi_key":"FZXWICNJJBUHOD-PZQBUFLKSA-N","NameAliasMer":"BRD-M98484762","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77841042","pert_iname":"brefeldin-a","canonical_smiles":"C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)C=CC(=O)O1","inchi_key":"KQNZDYYTLMIZCT-KQPMLPITSA-N","is_touchstone":1,"pubchem_cid":"5287620","chembl_id":"CHEMBL19980","molregno":24642,"PubChem_ID":5287620,"DrugBank_ID":"DB07348","pref_name":"BREFELDIN A","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"brefeldin-a","MOAclue":"Protein synthesis inhibitor; Brefeldin A inhibited guanine nucleotide exchange protein inhibitor; Golgi-specific brefeldin A-resistance guanine nucleotide exchange factor inhibitor","mergeMOA":"Protein synthesis inhibitor; Brefeldin A inhibited guanine nucleotide exchange protein inhibitor; Golgi-specific brefeldin A-resistance guanine nucleotide exchange factor inhibitor","t_gn_sym":"ARF1; ARFGEF1; ARFGEF2; CYTH2; GBF1; SAR1A","mergeTargets":"ARF1; ARFGEF1; ARFGEF2; CYTH2; GBF1; SAR1A","Ntar":6,"isLAD":false,"Target_pathway":"Adaptive Immune System; Asparagine N-linked glycosylation; Association of TriC/CCT with target proteins during biosynthesis; COPI-dependent Golgi-to-ER retrograde traffic; COPI-mediated anterograde transport; Cargo trafficking to the periciliary membrane; Chaperonin-mediated protein folding; Cilium Assembly; Cytokine Signaling in Immune system; Disease; ER to Golgi Anterograde Transport; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Golgi Associated Vesicle Biogenesis; Golgi-to-ER retrograde transport; HIV Infection; Host Interactions of HIV factors; Immune System; Infectious disease; Interleukin-12 family signaling; Interleukin-12 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intra-Golgi traffic; Lysosome Vesicle Biogenesis; MHC class II antigen presentation; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Nef Mediated CD4 Down-regulation; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Organelle biogenesis and maintenance; PI Metabolism; Phospholipid metabolism; Post-translational protein modification; Protein folding; Signaling by Interleukins; Synthesis of PIPs at the Golgi membrane; Synthesis of PIPs at the plasma membrane; The role of Nef in HIV-1 replication and disease pathogenesis; Transport to the Golgi and subsequent modification; Vesicle-mediated transport; VxPx cargo-targeting to cilium; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-A84228258","pert_iname":"brefeldin-a","canonical_smiles":"C[C@H]1CCCC=CC2C[C@H](O)C[C@H]2[C@H](O)C=CC(=O)O1","inchi_key":"KQNZDYYTLMIZCT-KFKPYADVSA-N","is_touchstone":1,"pubchem_cid":"5287620","chembl_id":"CHEMBL19980","molregno":24642,"PubChem_ID":5287620,"DrugBank_ID":"DB07348","pref_name":"BREFELDIN A","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"brefeldin-a","MOAclue":"Protein synthesis inhibitor; Brefeldin A inhibited guanine nucleotide exchange protein inhibitor; Golgi-specific brefeldin A-resistance guanine nucleotide exchange factor inhibitor","mergeMOA":"Protein synthesis inhibitor; Brefeldin A inhibited guanine nucleotide exchange protein inhibitor; Golgi-specific brefeldin A-resistance guanine nucleotide exchange factor inhibitor","t_gn_sym":"ARF1; ARFGEF1; ARFGEF2; CYTH2; GBF1; SAR1A","mergeTargets":"ARF1; ARFGEF1; ARFGEF2; CYTH2; GBF1; SAR1A","Ntar":6,"isLAD":false,"Target_pathway":"Adaptive Immune System; Asparagine N-linked glycosylation; Association of TriC/CCT with target proteins during biosynthesis; COPI-dependent Golgi-to-ER retrograde traffic; COPI-mediated anterograde transport; Cargo trafficking to the periciliary membrane; Chaperonin-mediated protein folding; Cilium Assembly; Cytokine Signaling in Immune system; Disease; ER to Golgi Anterograde Transport; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Golgi Associated Vesicle Biogenesis; Golgi-to-ER retrograde transport; HIV Infection; Host Interactions of HIV factors; Immune System; Infectious disease; Interleukin-12 family signaling; Interleukin-12 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intra-Golgi traffic; Lysosome Vesicle Biogenesis; MHC class II antigen presentation; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Nef Mediated CD4 Down-regulation; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Organelle biogenesis and maintenance; PI Metabolism; Phospholipid metabolism; Post-translational protein modification; Protein folding; Signaling by Interleukins; Synthesis of PIPs at the Golgi membrane; Synthesis of PIPs at the plasma membrane; The role of Nef in HIV-1 replication and disease pathogenesis; Transport to the Golgi and subsequent modification; Vesicle-mediated transport; VxPx cargo-targeting to cilium; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-A31107743","pert_iname":"brefeldin-a","canonical_smiles":"CC1CCCC=C/C2CC(O)CC2C(O)C=C/C(=O)O1","inchi_key":"KQNZDYYTLMIZCT-MOIRPGTBSA-N","is_touchstone":1,"pubchem_cid":"5287620","chembl_id":"CHEMBL19980","molregno":24642,"PubChem_ID":5287620,"DrugBank_ID":"DB07348","pref_name":"BREFELDIN A","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"brefeldin-a","MOAclue":"Protein synthesis inhibitor; Brefeldin A inhibited guanine nucleotide exchange protein inhibitor; Golgi-specific brefeldin A-resistance guanine nucleotide exchange factor inhibitor","mergeMOA":"Protein synthesis inhibitor; Brefeldin A inhibited guanine nucleotide exchange protein inhibitor; Golgi-specific brefeldin A-resistance guanine nucleotide exchange factor inhibitor","t_gn_sym":"ARF1; ARFGEF1; ARFGEF2; CYTH2; GBF1; SAR1A","mergeTargets":"ARF1; ARFGEF1; ARFGEF2; CYTH2; GBF1; SAR1A","Ntar":6,"isLAD":false,"Target_pathway":"Adaptive Immune System; Asparagine N-linked glycosylation; Association of TriC/CCT with target proteins during biosynthesis; COPI-dependent Golgi-to-ER retrograde traffic; COPI-mediated anterograde transport; Cargo trafficking to the periciliary membrane; Chaperonin-mediated protein folding; Cilium Assembly; Cytokine Signaling in Immune system; Disease; ER to Golgi Anterograde Transport; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Golgi Associated Vesicle Biogenesis; Golgi-to-ER retrograde transport; HIV Infection; Host Interactions of HIV factors; Immune System; Infectious disease; Interleukin-12 family signaling; Interleukin-12 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intra-Golgi traffic; Lysosome Vesicle Biogenesis; MHC class II antigen presentation; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Nef Mediated CD4 Down-regulation; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Organelle biogenesis and maintenance; PI Metabolism; Phospholipid metabolism; Post-translational protein modification; Protein folding; Signaling by Interleukins; Synthesis of PIPs at the Golgi membrane; Synthesis of PIPs at the plasma membrane; The role of Nef in HIV-1 replication and disease pathogenesis; Transport to the Golgi and subsequent modification; Vesicle-mediated transport; VxPx cargo-targeting to cilium; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-A17065207","pert_iname":"brefeldin-a","canonical_smiles":"CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1","inchi_key":"KQNZDYYTLMIZCT-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5287620","chembl_id":"CHEMBL19980","molregno":24642,"PubChem_ID":5287620,"DrugBank_ID":"DB07348","pref_name":"BREFELDIN A","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"brefeldin-a","MOAclue":"Protein synthesis inhibitor; Brefeldin A inhibited guanine nucleotide exchange protein inhibitor; Golgi-specific brefeldin A-resistance guanine nucleotide exchange factor inhibitor","mergeMOA":"Protein synthesis inhibitor; Brefeldin A inhibited guanine nucleotide exchange protein inhibitor; Golgi-specific brefeldin A-resistance guanine nucleotide exchange factor inhibitor","t_gn_sym":"ARF1; ARFGEF1; ARFGEF2; CYTH2; GBF1; SAR1A","mergeTargets":"ARF1; ARFGEF1; ARFGEF2; CYTH2; GBF1; SAR1A","Ntar":6,"isLAD":false,"Target_pathway":"Adaptive Immune System; Asparagine N-linked glycosylation; Association of TriC/CCT with target proteins during biosynthesis; COPI-dependent Golgi-to-ER retrograde traffic; COPI-mediated anterograde transport; Cargo trafficking to the periciliary membrane; Chaperonin-mediated protein folding; Cilium Assembly; Cytokine Signaling in Immune system; Disease; ER to Golgi Anterograde Transport; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Golgi Associated Vesicle Biogenesis; Golgi-to-ER retrograde transport; HIV Infection; Host Interactions of HIV factors; Immune System; Infectious disease; Interleukin-12 family signaling; Interleukin-12 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intra-Golgi traffic; Lysosome Vesicle Biogenesis; MHC class II antigen presentation; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Nef Mediated CD4 Down-regulation; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Organelle biogenesis and maintenance; PI Metabolism; Phospholipid metabolism; Post-translational protein modification; Protein folding; Signaling by Interleukins; Synthesis of PIPs at the Golgi membrane; Synthesis of PIPs at the plasma membrane; The role of Nef in HIV-1 replication and disease pathogenesis; Transport to the Golgi and subsequent modification; Vesicle-mediated transport; VxPx cargo-targeting to cilium; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K49669424","pert_iname":"bretylium","canonical_smiles":"CC[N+](C)(C)Cc1ccccc1Br","inchi_key":"AAQOQKQBGPPFNS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6100","chembl_id":"CHEMBL1095292","molregno":624251,"PubChem_ID":6100,"pref_name":"BRETYLIUM TOSYLATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1986,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"usan_stem":"-ium","usan_stem_definition":"quaternary ammonium derivatives","indication_class":"Cardiac Depressant (anti-arrhythmic); Anti-Adrenergic","withdrawn_flag":0,"mechanism_of_action":"Norepinephrine transporter substrate","action_type":"SUBSTRATE","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Taken up by transporter and displaces NE from vesicles","NameAliasMer":"bretylium","mergeMOA":"Norepinephrine transporter substrate","t_gn_sym":"ATP1A1","mergeTargets":"ATP1A1","Ntar":1,"isLAD":false,"Target_pathway":"Cardiac conduction; Disease; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; SARS-CoV Infections; Transport of small molecules"}
{"pert_id":"BRD-A63675168","pert_iname":"brivudine","canonical_smiles":"OC[C@H]1O[C@H](CC1O)n1cc(C=CBr)c(=O)[nH]c1=O","inchi_key":"ODZBBRURCPAEIQ-GIANCMQGSA-N","NameAliasMer":"brivudine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84266862","pert_iname":"BRL-50481","canonical_smiles":"CN(C)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O","inchi_key":"IFIUFCJFLGCQPH-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2921148","chembl_id":"CHEMBL484928","molregno":520481,"PubChem_ID":2921148,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRL-50481","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE7A; PDE7B","mergeTargets":"PDE7A; PDE7B","Ntar":2,"isLAD":true,"Target_pathway":"G alpha (s) signalling events; GPCR downstream signalling; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A37347161","pert_iname":"BRL-52537","canonical_smiles":"Clc1ccc(CC(=O)N2CCCCC2CN2CCCC2)cc1Cl","inchi_key":"GHCCBWMZKJQGLS-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6603740","chembl_id":"CHEMBL71294","molregno":111478,"PubChem_ID":6603740,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRL-52537","MOAclue":"Opioid receptor agonist","mergeMOA":"Opioid receptor agonist","t_gn_sym":"OPRK1","mergeTargets":"OPRK1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; MECP2 regulates neuronal receptors and channels; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K47631482","pert_iname":"bromhexine","canonical_smiles":"CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1","inchi_key":"OJGDCBLYJGHCIH-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2442","chembl_id":"CHEMBL253376","molregno":418419,"PubChem_ID":2442,"DrugBank_ID":"DB09019","pref_name":"BROMHEXINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"availability_type":-1,"indication_class":"Expectorant; Mucolytic","withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Bromhexine is a secretolytic agent, increasing the production of serous mucus in the respiratory tract and makes the phlegm thinner and less viscous. This contributes to a secretomotoric effect by helping the cilia transport the phlegm out of the lungs. Its mechanism of action is complex and remains incompletely explored.","NameAliasMer":"bromhexine","MOAclue":"Mucolytic agent","mergeMOA":"Mucolytic agent; Unknown","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44665581","pert_iname":"bromosporine","canonical_smiles":"CCOC(=O)Nc1cc(nn2c(C)nnc12)-c1ccc(C)c(NS(C)(=O)=O)c1","inchi_key":"UYBRROMMFMPJAN-UHFFFAOYSA-N","NameAliasMer":"bromosporine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17500877","pert_iname":"bropirimine","canonical_smiles":"Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1","inchi_key":"CIUUIPMOFZIWIZ-UHFFFAOYSA-N","NameAliasMer":"bropirimine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79095980","pert_iname":"broxuridine","canonical_smiles":"OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O","inchi_key":"WOVKYSAHUYNSMH-RRKCRQDMSA-N","NameAliasMer":"broxuridine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23301018","pert_iname":"broxyquinoline","canonical_smiles":"Oc1c(Br)cc(Br)c2cccnc12","inchi_key":"ZDASUJMDVPTNTF-UHFFFAOYSA-N","NameAliasMer":"broxyquinoline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A36057565","pert_iname":"bruceantin","canonical_smiles":"COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(/C)C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O","inchi_key":"KMCZIPGKKBSLEX-JLNWNYEJSA-N","NameAliasMer":"bruceantin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68077509","pert_iname":"brucine","canonical_smiles":"COc1cc2N3[C@H]4[C@H]5[C@H]6C[C@@H]7N(CC[C@@]74c2cc1OC)CC6=CCO[C@H]5CC3=O","inchi_key":"RRKTZKIUPZVBMF-SXDMTWIASA-N","is_touchstone":1,"pubchem_cid":"442021","chembl_id":"CHEMBL501756","molregno":523056,"PubChem_ID":442021,"pref_name":"BRUCINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"brucine","MOAclue":"Glycine receptor antagonist","mergeMOA":"Glycine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5","mergeTargets":"CHRM1; CHRM4; CHRM5","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A41995253","pert_iname":"brucine","canonical_smiles":"COc1cc2N3C4[C@@H]5C(CC3=O)OCC=C3CN6CC[C@]4([C@@H]6C[C@H]53)c2cc1OC","inchi_key":"RRKTZKIUPZVBMF-PLNGPGDESA-N","is_touchstone":1,"pubchem_cid":"442021","chembl_id":"CHEMBL501756","molregno":523056,"PubChem_ID":442021,"pref_name":"BRUCINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"brucine","MOAclue":"Glycine receptor antagonist","mergeMOA":"Glycine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5","mergeTargets":"CHRM1; CHRM4; CHRM5","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K55344148","pert_iname":"BU-224","canonical_smiles":"C1CN=C(N1)c1ccc2ccccc2n1","inchi_key":"OSUVWJGCKQEMHK-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2457","chembl_id":"CHEMBL13698","molregno":13096,"PubChem_ID":2457,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BU-224","MOAclue":"Imidazoline receptor ligand","mergeMOA":"Imidazoline receptor ligand","t_gn_sym":"MAOA; MAOB","mergeTargets":"MAOA; MAOB","Ntar":2,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K56115039","pert_iname":"BU-226","canonical_smiles":"C1CN=C(N1)c2cc3ccccc3cn2","inchi_key":"ZXRSVNHYTSSFMN-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"101175679","NameAliasMer":"BU-226","MOAclue":"Imidazoline receptor ligand","mergeMOA":"Imidazoline receptor ligand","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11696279","pert_iname":"BU-239","canonical_smiles":"C1CN=C(N1)c1cnc2ccccc2n1","inchi_key":"MQSSFHXQKUSFIW-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4520732","chembl_id":"CHEMBL1368511","molregno":792395,"PubChem_ID":4520732,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BU-239","MOAclue":"Imidazoline receptor agonist; Imidazoline receptor ligand","mergeMOA":"Imidazoline receptor agonist; Imidazoline receptor ligand","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25905511","pert_iname":"buddleoflavonoloside","canonical_smiles":"COc1ccc(cc1)c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2","inchi_key":"YFVGIJBUXMQFOF-JCXAZDOFSA-N","is_touchstone":1,"pubchem_cid":"6708769","chembl_id":"CHEMBL3039085","molregno":1591905,"PubChem_ID":6708769,"pref_name":"BUDDLEOFLAVONOLOSIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"buddleoflavonoloside","MOAclue":"Acetylcholinesterase inhibitor","mergeMOA":"Acetylcholinesterase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36660044","pert_iname":"bufexamac","canonical_smiles":"CCCCOc1ccc(CC(=O)NO)cc1","inchi_key":"MXJWRABVEGLYDG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2466","chembl_id":"CHEMBL94394","molregno":153408,"PubChem_ID":2466,"DrugBank_ID":"DB13346","pref_name":"BUFEXAMAC","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-ac","usan_stem_definition":"anti-inflammatory agents (acetic acid derivatives)","withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"The exact mechanism of the anti-inflammatory role of bufexamac is still unclear. In-vitro, Bufexamac was shown to act as an inhibitor of prostaglandin synthesis and a stabiliser of rat liver lysosomes. Which of these properties is of importance in-vivo is not clarified. Bufexamac induces tubulin hyperacetylation in drug concentrations matching its antiinflammatory effect. Therefore, inhibition of histone deacetylase 6 (HDAC6) may contribute to the clinical efficacy of bufexamac. Bufexamac is a selective inhibitor of leukotriene A4 hydrolase (LTA4H), a crucial enzyme in the leukotriene B4 (LTB4) biosynthesis pathway.","NameAliasMer":"bufexamac","mergeMOA":"Unknown","t_gn_sym":"HDAC10; HDAC6","mergeTargets":"HDAC10; HDAC6","Ntar":2,"isLAD":false,"Target_pathway":"Aggrephagy; Autophagy; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; HSF1 activation; Late endosomal microautophagy; Macroautophagy; NOTCH1 Intracellular Domain Regulates Transcription; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Selective autophagy; Signal Transduction; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A26097136","pert_iname":"bulleyaconitine-a","canonical_smiles":"CCN1C[C@]2(COC)CCC(OC)[C@]3(C4C[C@@]5(O)[C@H](OC(=O)c6ccc(OC)cc6)C4[C@](C[C@H]5OC)(OC(=O)C)[C@H]7[C@H](OC)C32)[C@@H]71","inchi_key":"GAZDXIGXYWVWQX-VEWJSYFXSA-N","is_touchstone":1,"pubchem_cid":"44634652","NameAliasMer":"bulleyaconitine-a","MOAclue":"Non-opiod analgesic","mergeMOA":"Non-opiod analgesic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A01636364","pert_iname":"bupivacaine","canonical_smiles":"CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C","inchi_key":"LEBVLXFERQHONN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2474","chembl_id":"CHEMBL1098","molregno":150882,"PubChem_ID":2474,"DrugBank_ID":"DB00297","pref_name":"BUPIVACAINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1972,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1967,"availability_type":1,"usan_stem":"-caine","usan_stem_definition":"local anesthetics","indication_class":"Anesthetic (local)","withdrawn_flag":0,"mechanism_of_action":"Sodium channel protein type IV alpha subunit blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"bupivacaine","mergeMOA":"Sodium channel protein type IV alpha subunit blocker","t_gn_sym":"PTGER1; SCN10A","mergeTargets":"PTGER1; SCN10A","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Eicosanoid ligand-binding receptors; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation; Prostanoid ligand receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K23204545","pert_iname":"busulfan","canonical_smiles":"CS(=O)(=O)OCCCCOS(C)(=O)=O","inchi_key":"COVZYZSDYWQREU-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2478","chembl_id":"CHEMBL820","molregno":56644,"PubChem_ID":2478,"DrugBank_ID":"DB01008","pref_name":"BUSULFAN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1954,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-sulfan","usan_stem_definition":"antineoplastics, alkylating agents (methanesulfonate derivatives)","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"busulfan","MOAclue":"DNA inhibitor","mergeMOA":"DNA inhibitor","t_gn_sym":"GSTA1","mergeTargets":"GSTA1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Glutathione conjugation; Heme degradation; Metabolism; Metabolism of porphyrins; Phase II - Conjugation of compounds"}
{"pert_id":"BRD-K99622919","pert_iname":"butacaine","canonical_smiles":"CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1","inchi_key":"HQFWVSGBVLEQGA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2480","chembl_id":"CHEMBL129529","molregno":209597,"PubChem_ID":2480,"DrugBank_ID":"DB11502","pref_name":"BUTACAINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-caine","usan_stem_definition":"local anesthetics","withdrawn_flag":0,"NameAliasMer":"butacaine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27217864","pert_iname":"butamben","canonical_smiles":"CCCCOC(=O)c1ccc(N)cc1","inchi_key":"IUWVALYLNVXWKX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2482","chembl_id":"CHEMBL127516","molregno":209964,"PubChem_ID":2482,"DrugBank_ID":"DB11148","pref_name":"BUTAMBEN","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":-2,"indication_class":"Anesthetic (topical)","withdrawn_flag":1,"mechanism_of_action":"Transient receptor potential cation channel subfamily A member 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Butamben is a pain-relieving local anesthetic. It inhibits voltage-gated channels in the sensory neurons (T-type calcium channels, Cav1.2/L-type channels, Kv4 channels). It also inhibits Transient Receptor Potential A1 (TRPA1) and Transient Receptor Potential V4 (TRPV4).","NameAliasMer":"butamben","mergeMOA":"Transient receptor potential cation channel subfamily A member 1 inhibitor","t_gn_sym":"CACNA1A; CACNA1B; CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CACNA2D1; CACNA2D2; CACNA2D3; CACNB1; CACNB2; CACNB3; CACNB4; CACNG1; KCNJ1; KCNJ10; KCNJ11; KCNJ12; KCNJ14; KCNJ15; KCNJ8","mergeTargets":"CACNA1A; CACNA1B; CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CACNA2D1; CACNA2D2; CACNA2D3; CACNB1; CACNB2; CACNB3; CACNB4; CACNG1; KCNJ1; KCNJ10; KCNJ11; KCNJ12; KCNJ14; KCNJ15; KCNJ8","Ntar":24,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Classical Kir channels; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Developmental Biology; Disease; Disorders of transmembrane transporters; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase 4 - resting membrane potential; Potassium Channels; Potassium transport channels; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K90630139","pert_iname":"butenafine","canonical_smiles":"CN(Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12","inchi_key":"ABJKWBDEJIDSJZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"443867","NameAliasMer":"butenafine","t_gn_sym":"SQLE","mergeTargets":"SQLE","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Cholesterol biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroids; Regulation of cholesterol biosynthesis by SREBP (SREBF)"}
{"pert_id":"BRD-A83029311","pert_iname":"butirosin","canonical_smiles":"NCCC(O)C(=O)N[C@@H]1C[C@H](N)[C@@H](OC2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](OC3O[C@H](CO)C(O)[C@H]3O)[C@H]1O","inchi_key":"XEQLFNPSYWZPOW-KMFMAWCJSA-N","is_touchstone":0,"pubchem_cid":"23846564","NameAliasMer":"butirosin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A16665823","pert_iname":"butoconazole","canonical_smiles":"Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1","inchi_key":"SWLMUYACZKCSHZ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"47472","chembl_id":"CHEMBL1295","molregno":255508,"PubChem_ID":47472,"DrugBank_ID":"DB00639","pref_name":"BUTOCONAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1985,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"availability_type":2,"usan_stem":"-conazole","usan_stem_definition":"systemic antifungals (miconazole type)","indication_class":"Antifungal","withdrawn_flag":0,"NameAliasMer":"butoconazole","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"CYP51A1","mergeTargets":"CYP51A1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Biological oxidations; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Metabolism; Metabolism of lipids; Metabolism of steroids; Nervous system development; Phase I - Functionalization of compounds; Regulation of cholesterol biosynthesis by SREBP (SREBF)"}
{"pert_id":"BRD-K53153417","pert_iname":"butylated-hydroxytoluene","canonical_smiles":"Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C","inchi_key":"NLZUEZXRPGMBCV-UHFFFAOYSA-N","NameAliasMer":"butylated-hydroxytoluene","Ntar":0,"isLAD":true}
{"pert_id":"BRD-A24421185","pert_iname":"butylscopolammonium","canonical_smiles":"CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1","inchi_key":"YBCNXCRZPWQOBR-DMTZDEEQSA-N","is_touchstone":0,"pubchem_cid":"73707491","NameAliasMer":"butylscopolammonium","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68584490","pert_iname":"butyrolactone","canonical_smiles":"CCC[C@@H]1OC(=O)C(=C)[C@H]1C(O)=O","inchi_key":"SRQUTZJZABSZRQ-NKWVEPMBSA-N","is_touchstone":0,"pubchem_cid":"10081070","chembl_id":"CHEMBL3347571","molregno":1797003,"PubChem_ID":10081070,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"butyrolactone","t_gn_sym":"APAF1","mergeTargets":"APAF1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptotic factor-mediated response; Cytochrome c-mediated apoptotic response; Formation of apoptosome; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Intrinsic Pathway for Apoptosis; Neutrophil degranulation; Programmed Cell Death; RNA Polymerase II Transcription; Regulation of the apoptosome activity; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Death Genes; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K28965160","pert_iname":"BVD-523","canonical_smiles":"CC(C)Nc1cc(-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)c(Cl)cn1","inchi_key":"KSERXGMCDHOLSS-LJQANCHMSA-N","NameAliasMer":"BVD-523","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43468059","pert_iname":"byssochlamic-acid","canonical_smiles":"CCC[C@H]1CC2=C(C[C@@H](CC)CC3=C1C(=O)OC3=O)C(=O)OC2=O","inchi_key":"NRDWUPPIGBHWAS-ZJUUUORDSA-N","is_touchstone":1,"pubchem_cid":"164723","chembl_id":"CHEMBL3039421","molregno":1592244,"PubChem_ID":164723,"pref_name":"BYSSOCHLAMIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"byssochlamic-acid","MOAclue":"Mycotoxin","mergeMOA":"Mycotoxin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68548958","pert_iname":"C-646","canonical_smiles":"CC1=NN(C(=O)C1=Cc1ccc(o1)-c1cc(C)c(C)cc1[N+]([O-])=O)c1ccc(cc1)C(O)=O","inchi_key":"HEKJYZZSCQBJGB-XDHOZWIPSA-N","NameAliasMer":"C-646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06858286","pert_iname":"cabazitaxel","canonical_smiles":"CO[C@@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]12C)C3(C)C","inchi_key":"BMQGVNUXMIRLCK-VCPXPHFHSA-N","NameAliasMer":"cabazitaxel","t_gn_sym":"TUBA4A; TUBB1","mergeTargets":"TUBA4A; TUBB1","Ntar":2,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Carboxyterminal post-translational modifications of tubulin; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Hemostasis; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Platelet activation, signaling and aggregation; Platelet degranulation; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Response to elevated platelet cytosolic Ca2+; Sealing of the nuclear envelope (NE) by ESCRT-III"}
{"pert_id":"BRD-K26134695","pert_iname":"calpeptin","canonical_smiles":"CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O","inchi_key":"PGGUOGKHUUUWAF-ROUUACIJSA-N","is_touchstone":0,"pubchem_cid":"2532","chembl_id":"CHEMBL3194728","molregno":1684019,"PubChem_ID":2532,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"calpeptin","MOAclue":"Calpain inhibitor","mergeMOA":"Calpain inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A84045418","pert_iname":"calpeptin","canonical_smiles":"CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C=O","inchi_key":"PGGUOGKHUUUWAF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2532","chembl_id":"CHEMBL3194728","molregno":1684019,"PubChem_ID":2532,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"calpeptin","MOAclue":"Calpain inhibitor","mergeMOA":"Calpain inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59851896","pert_iname":"calycanthine","canonical_smiles":"CN1CC[C@]23[C@@H]4Nc5ccccc5[C@]3(CCN4C)[C@@H]1Nc6ccccc62","inchi_key":"XSYCDVWYEVUDKQ-GXRSIYKFSA-N","is_touchstone":1,"pubchem_cid":"264115","chembl_id":"CHEMBL1981354","molregno":1302645,"PubChem_ID":264115,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"calycanthine","MOAclue":"GABA release inhibitor","mergeMOA":"GABA release inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05563014","pert_iname":"CAM-9-021","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C1=O","inchi_key":"QZGZJXQISXQUBP-JVKDHZECSA-N","is_touchstone":0,"pubchem_cid":"49843020","chembl_id":"CHEMBL1878518","molregno":1219089,"PubChem_ID":49843020,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CAM-9-021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91442916","pert_iname":"CAM-9-026","canonical_smiles":"C[C@@H](COC(=O)C(C)(C)C)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","inchi_key":"JYLJYHDOXFQHEK-WVEXKQSWSA-N","is_touchstone":1,"pubchem_cid":"49849931","chembl_id":"CHEMBL1882496","molregno":1223067,"PubChem_ID":49849931,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CAM-9-026","MOAclue":"Membrane metalloendopeptidase inhibitor","mergeMOA":"Membrane metalloendopeptidase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45399554","pert_iname":"CAM-9-027-3","canonical_smiles":"C[C@@H](CN(C)C)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","inchi_key":"BKTXRPJVVXUPPO-PNCWTNKOSA-N","is_touchstone":0,"pubchem_cid":"49849912","chembl_id":"CHEMBL1873309","molregno":1213880,"PubChem_ID":49849912,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CAM-9-027-3","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80684056","pert_iname":"cantharidin","canonical_smiles":"C[C@]12[C@@H]3CC[C@@H](O3)[C@@]1(C)C(=O)OC2=O","inchi_key":"DHZBEENLJMYSHQ-XCVPVQRUSA-N","is_touchstone":0,"pubchem_cid":"5944","chembl_id":"CHEMBL48449","molregno":69448,"PubChem_ID":5944,"DrugBank_ID":"DB12328","pref_name":"CANTHARIDIN","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2019,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cantharidin","t_gn_sym":"AHR","mergeTargets":"AHR","Ntar":1,"isLAD":false,"Target_pathway":"Aryl hydrocarbon receptor signalling; Biological oxidations; Cytochrome P450 - arranged by substrate type; Endogenous sterols; Metabolism; Metabolism of lipids; PPARA activates gene expression; Phase I - Functionalization of compounds; Regulation of lipid metabolism by PPARalpha; Xenobiotics"}
{"pert_id":"BRD-K56735750","pert_iname":"carbadox","canonical_smiles":"COC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-]","inchi_key":"OVGGLBAWFMIPPY-WUXMJOGZSA-N","is_touchstone":0,"pubchem_cid":"5353472","NameAliasMer":"carbadox","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77317635","pert_iname":"carbadox","canonical_smiles":"COC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-]","inchi_key":"OVGGLBAWFMIPPY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5353472","NameAliasMer":"carbadox","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54208592","pert_iname":"carbaryl","canonical_smiles":"CNC(=O)Oc1cccc2ccccc12","inchi_key":"CVXBEEMKQHEXEN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6129","chembl_id":"CHEMBL46917","molregno":66028,"PubChem_ID":6129,"pref_name":"CARBARIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-aril","usan_stem_definition":"antiviral (arildone derivatives)","withdrawn_flag":0,"mechanism_of_action":"Acetylcholinesterase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Carbaryl is a reversible inhibitor of the enzyme acetylcholinesterase. It resembles acetylcholine, but the carbamoylated enzyme undergoes the final hydrolysis step very slowly (minutes) compared with the acetylated enzyme generated by acetylcholine (microseconds). It interferes with the cholinergic nervous system and causes death because the effects of the neurotransmitter acetylcholine cannot be terminated by carbamoylated acetylcholinesterase.","NameAliasMer":"carbaryl","mergeMOA":"Acetylcholinesterase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94848716","pert_iname":"carbarsone","canonical_smiles":"NC(=O)Nc1ccc(cc1)[As](O)(O)=O","inchi_key":"WWXBHTZSYYGCSG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"8480","chembl_id":"CHEMBL1331366","molregno":755250,"PubChem_ID":8480,"DrugBank_ID":"DB11382","pref_name":"CARBARSONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"carbarsone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53570330","pert_iname":"carbofuran","canonical_smiles":"CNC(=O)Oc1cccc2CC(C)(C)Oc21","inchi_key":"DUEPRVBVGDRKAG-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2566","chembl_id":"CHEMBL416081","molregno":65000,"PubChem_ID":2566,"pref_name":"CARBOFURAN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"carbofuran","MOAclue":"Cholinesterase inhibitor","mergeMOA":"Cholinesterase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24169676","pert_iname":"carbon-tetrachloride","canonical_smiles":"ClC(Cl)(Cl)Cl","inchi_key":"VZGDMQKNWNREIO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5943","chembl_id":"CHEMBL44814","molregno":67811,"PubChem_ID":5943,"pref_name":"CARBON TETRACHLORIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"carbon-tetrachloride","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61559475","pert_iname":"cardamonin","canonical_smiles":"COc1cc(O)cc(O)c1C(=O)/C=C/c2ccccc2","inchi_key":"NYSZJNUIVUBQMM-BQYQJAHWSA-N","is_touchstone":0,"pubchem_cid":"641785","chembl_id":"CHEMBL378104","molregno":349910,"PubChem_ID":641785,"DrugBank_ID":"DB14122","pref_name":"CARDAMOMIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cardamonin","t_gn_sym":"KCNA3","mergeTargets":"KCNA3","Ntar":1,"isLAD":false,"Target_pathway":"Neuronal System; Potassium Channels; Voltage gated Potassium channels"}
{"pert_id":"BRD-K99174507","pert_iname":"cardiogenol-c","canonical_smiles":"COc1ccc(Nc2nccc(NCCO)n2)cc1","inchi_key":"LKBSMPFEKIBRGC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"11345983","chembl_id":"CHEMBL1241078","molregno":700293,"PubChem_ID":11345983,"pref_name":"CARDIOGENOL C","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cardiogenol-c","MOAclue":"Cardiomyogenesis inducer","mergeMOA":"Cardiomyogenesis inducer","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21670884","pert_iname":"cariporide","canonical_smiles":"CC(C)c1ccc(cc1S(C)(=O)=O)C(=O)N=C(N)N","inchi_key":"IWXNYAIICFKCTM-UHFFFAOYSA-N","NameAliasMer":"cariporide","t_gn_sym":"SLC9A1","mergeTargets":"SLC9A1","Ntar":1,"isLAD":false,"Target_pathway":"Glycosaminoglycan metabolism; Hyaluronan metabolism; Hyaluronan uptake and degradation; Metabolism; Metabolism of carbohydrates; SLC-mediated transmembrane transport; Sodium/Proton exchangers; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K67265981","pert_iname":"carnosol","canonical_smiles":"CC(C)c1cc2[C@@H]3C[C@H]4C(C)(C)CCC[C@]4(C(=O)O3)c2c(O)c1O","inchi_key":"XUSYGBPHQBWGAD-PJSUUKDQSA-N","is_touchstone":0,"pubchem_cid":"442009","chembl_id":"CHEMBL218693","molregno":368005,"PubChem_ID":442009,"pref_name":"CARNOSOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"carnosol","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K03600606","pert_iname":"catechin","canonical_smiles":"O=C(O[C@H]1Cc2c(OC(=O)c3ccccc3)cc(OC(=O)c4ccccc4)cc2O[C@@H]1c5ccc(OC(=O)c6ccccc6)c(OC(=O)c7ccccc7)c5)c8ccccc8","inchi_key":"RFKGHGMSJVVYTB-YWPUXERESA-N","is_touchstone":0,"pubchem_cid":"73160","chembl_id":"CHEMBL200715","molregno":333829,"PubChem_ID":73160,"pref_name":"(-)-CATECHIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"catechin","MOAclue":"Beta secretase inhibitor; Fatty acid synthase inhibitor; LDL antioxidant","mergeMOA":"Beta secretase inhibitor; Fatty acid synthase inhibitor; LDL antioxidant","t_gn_sym":"BACE1; CA1; CA12; CA14; CA4; CA6; CA9; FASN; SCN5A","mergeTargets":"BACE1; CA1; CA12; CA14; CA4; CA6; CA9; FASN; SCN5A","Ntar":9,"isLAD":true,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Amyloid fiber formation; Axon guidance; Cardiac conduction; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; ChREBP activates metabolic gene expression; Cytokine Signaling in Immune system; Developmental Biology; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Integration of energy metabolism; Interaction between L1 and Ankyrins; Interleukin-12 family signaling; Interleukin-12 signaling; L1CAM interactions; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Muscle contraction; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 and NR1H3-mediated signaling; Nervous system development; O2/CO2 exchange in erythrocytes; Phase 0 - rapid depolarisation; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of gene expression by Hypoxia-inducible Factor; Reversible hydration of carbon dioxide; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Transport of small molecules; Vitamin B5 (pantothenate) metabolism"}
{"pert_id":"BRD-A61899133","pert_iname":"catechin","canonical_smiles":"OC1Cc2c(O)cc(O)cc2OC1c3ccc(O)c(O)c3","inchi_key":"PFTAWBLQPZVEMU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73160","chembl_id":"CHEMBL200715","molregno":333829,"PubChem_ID":73160,"pref_name":"(-)-CATECHIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"catechin","MOAclue":"Beta secretase inhibitor; Fatty acid synthase inhibitor; LDL antioxidant","mergeMOA":"Beta secretase inhibitor; Fatty acid synthase inhibitor; LDL antioxidant","t_gn_sym":"BACE1; CA1; CA12; CA14; CA4; CA6; CA9; FASN; SCN5A","mergeTargets":"BACE1; CA1; CA12; CA14; CA4; CA6; CA9; FASN; SCN5A","Ntar":9,"isLAD":true,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Amyloid fiber formation; Axon guidance; Cardiac conduction; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; ChREBP activates metabolic gene expression; Cytokine Signaling in Immune system; Developmental Biology; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Integration of energy metabolism; Interaction between L1 and Ankyrins; Interleukin-12 family signaling; Interleukin-12 signaling; L1CAM interactions; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Muscle contraction; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 and NR1H3-mediated signaling; Nervous system development; O2/CO2 exchange in erythrocytes; Phase 0 - rapid depolarisation; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of gene expression by Hypoxia-inducible Factor; Reversible hydration of carbon dioxide; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Transport of small molecules; Vitamin B5 (pantothenate) metabolism"}
{"pert_id":"BRD-K15744901","pert_iname":"catharanthine","canonical_smiles":"CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C2)([C@H]13)C(=O)OC","inchi_key":"CMKFQVZJOWHHDV-LPLGYCIKSA-N","is_touchstone":0,"pubchem_cid":"7073234","NameAliasMer":"catharanthine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32836707","pert_iname":"CAY-10577","canonical_smiles":"OC(=O)c1c[nH]c2c(Cl)c(Cl)ccc2c1=O","inchi_key":"HVXHDYSWCHQWBD-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"693139","chembl_id":"CHEMBL218566","molregno":360843,"PubChem_ID":693139,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CAY-10577","MOAclue":"Casein kinase inhibitor","mergeMOA":"Casein kinase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54987996","pert_iname":"CAY-10578","canonical_smiles":"OC(=O)CN1C(=O)c2c(C1=O)c(I)c(I)c(I)c2I","inchi_key":"FLSXICNYHDJIAW-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4462449","chembl_id":"CHEMBL3818384","molregno":2090465,"PubChem_ID":4462449,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CAY-10578","MOAclue":"Casein kinase inhibitor","mergeMOA":"Casein kinase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45746021","pert_iname":"CC-401","canonical_smiles":"C(CN1CCCCC1)Oc1cccc(c1)-c1n[nH]c2ccc(cc12)-c1ncn[nH]1","inchi_key":"XDJCLCLBSGGNKS-UHFFFAOYSA-N","NameAliasMer":"CC-401","t_gn_sym":"MAPK8","mergeTargets":"MAPK8","Ntar":1,"isLAD":false,"Target_pathway":"Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of the AP-1 family of transcription factors; Apoptosis; Axon guidance; Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Death Receptor Signalling; Developmental Biology; Disease; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-38 signaling; Intrinsic Pathway for Apoptosis; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nervous system development; Netrin-1 signaling; Oxidative Stress Induced Senescence; Programmed Cell Death; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Signal Transduction; Signaling by Interleukins; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; WNT5:FZD7-mediated leishmania damping; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K48213016","pert_iname":"CC-930","canonical_smiles":"O[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CCOC3)c2n1","inchi_key":"IBGLGMOPHJQDJB-IHRRRGAJSA-N","NameAliasMer":"CC-930","t_gn_sym":"MAPK10","mergeTargets":"MAPK10","Ntar":1,"isLAD":false,"Target_pathway":"Activation of the AP-1 family of transcription factors; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Immune System; Innate Immune System; Interleukin-17 signaling; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Oxidative Stress Induced Senescence; Signaling by Interleukins; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-K99311057","pert_iname":"CD-00491SC","canonical_smiles":"Fc1ccc(cc1)C(=O)CSc2nsc(SCC(=O)c3ccc(F)cc3)c2C#N","inchi_key":"IECBSRBZPZTUKJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2803059","NameAliasMer":"CD-00491SC","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20338176","pert_iname":"cefaclor","canonical_smiles":"N[C@@H](C(=O)N[C@H]1[C@H]2SCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1","inchi_key":"QYIYFLOTGYLRGG-GPCCPHFNSA-N","is_touchstone":1,"pubchem_cid":"51039","NameAliasMer":"cefaclor","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87116849","pert_iname":"cefalotin","canonical_smiles":"CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](NC(=O)Cc1cccs1)C2=O)C(O)=O","inchi_key":"XIURVHNZVLADCM-SWLSCSKDSA-N","is_touchstone":0,"pubchem_cid":"7048637","NameAliasMer":"cefalotin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M47937986","pert_iname":"cefatrizine","canonical_smiles":"N[C@@H](C(=O)N[C@H]1[C@H]2SCC(CSc3c[nH]nn3)=C(N2C1=O)C(O)=O)c1ccc(O)cc1","inchi_key":"UOCJDOLVGGIYIQ-PBFPGSCMSA-N","is_touchstone":1,"pubchem_cid":"6410757","chembl_id":"CHEMBL3115472","molregno":1618451,"PubChem_ID":6410757,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cefatrizine","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52237148","pert_iname":"cefazolin","canonical_smiles":"Cc1nnc(SCC2=C(N3[C@H](SC2)[C@@H](NC(=O)Cn2cnnn2)C3=O)C(O)=O)s1","inchi_key":"MLYYVTUWGNIJIB-JOYOIKCWSA-N","is_touchstone":1,"pubchem_cid":"2618","chembl_id":"CHEMBL172840","molregno":289111,"PubChem_ID":2618,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cefazolin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"IL15; IL2; PON1; SLC22A8","mergeTargets":"IL15; IL2; PON1; SLC22A8","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Cytokine Signaling in Immune system; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin receptor SHC signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of lipids; Organic anion transport; Organic cation/anion/zwitterion transport; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs); SLC-mediated transmembrane transport; Signal Transduction; Signaling by Interleukins; Synthesis of 5-eicosatetraenoic acids; Transcriptional regulation by RUNX1; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A65282128","pert_iname":"cefazolin","canonical_smiles":"Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)Cn4cnnn4)C3=O)C(=O)O)s1","inchi_key":"MLYYVTUWGNIJIB-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2618","chembl_id":"CHEMBL172840","molregno":289111,"PubChem_ID":2618,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cefazolin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"IL15; IL2; PON1; SLC22A8","mergeTargets":"IL15; IL2; PON1; SLC22A8","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Cytokine Signaling in Immune system; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin receptor SHC signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of lipids; Organic anion transport; Organic cation/anion/zwitterion transport; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs); SLC-mediated transmembrane transport; Signal Transduction; Signaling by Interleukins; Synthesis of 5-eicosatetraenoic acids; Transcriptional regulation by RUNX1; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K52735702","pert_iname":"cefdinir","canonical_smiles":"Nc1nc(cs1)C(=N/O)C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O","inchi_key":"RTXOFQZKPXMALH-RWFJUVPESA-N","is_touchstone":0,"pubchem_cid":"6398970","chembl_id":"CHEMBL1417821","molregno":841705,"PubChem_ID":6398970,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cefdinir","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"MPO","mergeTargets":"MPO","Ntar":1,"isLAD":false,"Target_pathway":"Events associated with phagocytolytic activity of PMN cells; Immune System; Innate Immune System; Neutrophil degranulation; ROS and RNS production in phagocytes"}
{"pert_id":"BRD-K15766189","pert_iname":"cefdinir","canonical_smiles":"Nc1nc(cs1)C(=NO)C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O","inchi_key":"RTXOFQZKPXMALH-GHXIOONMSA-N","is_touchstone":0,"pubchem_cid":"6398970","chembl_id":"CHEMBL1417821","molregno":841705,"PubChem_ID":6398970,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cefdinir","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"MPO","mergeTargets":"MPO","Ntar":1,"isLAD":false,"Target_pathway":"Events associated with phagocytolytic activity of PMN cells; Immune System; Innate Immune System; Neutrophil degranulation; ROS and RNS production in phagocytes"}
{"pert_id":"BRD-K03012696","pert_iname":"cefdinir","canonical_smiles":"Nc1nc(cs1)C(=NO)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C","inchi_key":"RTXOFQZKPXMALH-PRHODGIISA-N","is_touchstone":0,"pubchem_cid":"6398970","chembl_id":"CHEMBL1417821","molregno":841705,"PubChem_ID":6398970,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cefdinir","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"MPO","mergeTargets":"MPO","Ntar":1,"isLAD":false,"Target_pathway":"Events associated with phagocytolytic activity of PMN cells; Immune System; Innate Immune System; Neutrophil degranulation; ROS and RNS production in phagocytes"}
{"pert_id":"BRD-A12077521","pert_iname":"cefepime","canonical_smiles":"CON=C(C(=O)NC1C2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C(O)=O)c1csc(N)n1","inchi_key":"HVFLCNVBZFFHBT-FSJBWODESA-O","is_touchstone":0,"pubchem_cid":"73707457","NameAliasMer":"cefepime","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58662656","pert_iname":"cefepime","canonical_smiles":"CON=C(C(=O)N[C@@H]1[C@H]2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C(O)=O)c1csc(N)n1","inchi_key":"HVFLCNVBZFFHBT-SUMWQHHRSA-O","is_touchstone":0,"pubchem_cid":"73707457","NameAliasMer":"cefepime","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04993501","pert_iname":"cefixime","canonical_smiles":"Nc1nc(cs1)/C(=NOCC(=O)O)/C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C","inchi_key":"OKBVVJOGVLARMR-VINNURBNSA-N","is_touchstone":1,"pubchem_cid":"6321411","chembl_id":"CHEMBL427069","molregno":372657,"PubChem_ID":6321411,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cefixime","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71059170","pert_iname":"cefixime","canonical_smiles":"Nc1nc(cs1)C(=NOCC(O)=O)C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O","inchi_key":"OKBVVJOGVLARMR-QSWIMTSFSA-N","is_touchstone":1,"pubchem_cid":"6321411","chembl_id":"CHEMBL427069","molregno":372657,"PubChem_ID":6321411,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cefixime","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54283240","pert_iname":"cefixime","canonical_smiles":"Nc1nc(cs1)C(=NOCC(O)=O)C(=O)N[C@@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O","inchi_key":"OKBVVJOGVLARMR-IINYFYTJSA-N","is_touchstone":1,"pubchem_cid":"6321411","chembl_id":"CHEMBL427069","molregno":372657,"PubChem_ID":6321411,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cefixime","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48470486","pert_iname":"cefmetazole","canonical_smiles":"CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C","inchi_key":"SNBUBQHDYVFSQF-HIFRSBDPSA-N","is_touchstone":0,"pubchem_cid":"23666711","NameAliasMer":"cefmetazole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02292852","pert_iname":"cefoperazone","canonical_smiles":"CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C(O)=O)c2ccc(O)cc2)C(=O)C1=O","inchi_key":"GCFBRXLSHGKWDP-XCGNWRKASA-N","NameAliasMer":"cefoperazone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06319591","pert_iname":"ceforanide","canonical_smiles":"NCc1ccccc1CC(=O)N[C@@H]1[C@H]2SCC(CSc3nnnn3CC(O)=O)=C(N2C1=O)C(O)=O","inchi_key":"SLAYUXIURFNXPG-MAUKXSAKSA-N","is_touchstone":0,"pubchem_cid":"23637804","NameAliasMer":"ceforanide","MOAclue":"Penicillin binding protein inhibitor","mergeMOA":"Penicillin binding protein inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37848908","pert_iname":"ceforanide","canonical_smiles":"NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4CC(=O)O","inchi_key":"SLAYUXIURFNXPG-CRAIPNDOSA-N","is_touchstone":0,"pubchem_cid":"23637804","NameAliasMer":"ceforanide","MOAclue":"Penicillin binding protein inhibitor","mergeMOA":"Penicillin binding protein inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A67981824","pert_iname":"cefotaxime","canonical_smiles":"CON=C(C(=O)NC1C2SCC(COC(C)=O)=C(N2C1=O)C(O)=O)c1csc(N)n1","inchi_key":"GPRBEKHLDVQUJE-AWQFTUOYSA-N","is_touchstone":1,"pubchem_cid":"5361298","NameAliasMer":"cefotaxime","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"ALB; SLC15A1; SLC15A2; SLC22A11; SLC22A6; SLC22A7; SLC22A8","mergeTargets":"ALB; SLC15A1; SLC15A2; SLC22A11; SLC22A6; SLC22A7; SLC22A8","Ntar":7,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytoprotection by HMOX1; HDL remodeling; Heme biosynthesis; Heme degradation; Hemostasis; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Organic anion transport; Organic cation/anion/zwitterion transport; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Proton/oligopeptide cotransporters; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Scavenging of heme from plasma; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K76018977","pert_iname":"cefotaxime","canonical_smiles":"CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)c3csc(N)n3","inchi_key":"GPRBEKHLDVQUJE-QMTHXVAHSA-N","is_touchstone":1,"pubchem_cid":"5361298","NameAliasMer":"cefotaxime","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"ALB; SLC15A1; SLC15A2; SLC22A11; SLC22A6; SLC22A7; SLC22A8","mergeTargets":"ALB; SLC15A1; SLC15A2; SLC22A11; SLC22A6; SLC22A7; SLC22A8","Ntar":7,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytoprotection by HMOX1; HDL remodeling; Heme biosynthesis; Heme degradation; Hemostasis; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Organic anion transport; Organic cation/anion/zwitterion transport; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Proton/oligopeptide cotransporters; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Scavenging of heme from plasma; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K91289464","pert_iname":"cefotetan","canonical_smiles":"CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)O)S2)[C@H]3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C","inchi_key":"SRZNHPXWXCNNDU-IXOPCIAXSA-N","is_touchstone":0,"pubchem_cid":"53025","NameAliasMer":"cefotetan","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A78723049","pert_iname":"cefotetan","canonical_smiles":"CO[C@]1(NC(=O)C2SC(S2)=C(C(N)=O)C(O)=O)C2SCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O","inchi_key":"SRZNHPXWXCNNDU-PGEKIEPBSA-N","is_touchstone":0,"pubchem_cid":"53025","NameAliasMer":"cefotetan","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21815137","pert_iname":"cefotiam","canonical_smiles":"CN(C)CCn1nnnc1SCC1=C(N2[C@H](SC1)[C@@H](NC(=O)Cc1csc(N)n1)C2=O)C(O)=O","inchi_key":"QYQDKDWGWDOFFU-SWLSCSKDSA-N","is_touchstone":1,"pubchem_cid":"43708","chembl_id":"CHEMBL1296","molregno":255510,"PubChem_ID":43708,"DrugBank_ID":"DB00229","pref_name":"CEFOTIAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1988,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1979,"availability_type":0,"usan_stem":"cef-","usan_stem_definition":"cephalosporins","indication_class":"Antibacterial","withdrawn_flag":0,"NameAliasMer":"cefotiam","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02275692","pert_iname":"cefotiam","canonical_smiles":"CN(C)CCn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc1csc(N)n1)C2=O)C(O)=O","inchi_key":"QYQDKDWGWDOFFU-IUODEOHRSA-N","is_touchstone":1,"pubchem_cid":"43708","chembl_id":"CHEMBL1296","molregno":255510,"PubChem_ID":43708,"DrugBank_ID":"DB00229","pref_name":"CEFOTIAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1988,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1979,"availability_type":0,"usan_stem":"cef-","usan_stem_definition":"cephalosporins","indication_class":"Antibacterial","withdrawn_flag":0,"NameAliasMer":"cefotiam","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70976396","pert_iname":"cefoxitin","canonical_smiles":"CO[C@]1(NC(=O)Cc2cccs2)[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O","inchi_key":"WZOZEZRFJCJXNZ-ZBFHGGJFSA-N","is_touchstone":1,"pubchem_cid":"23667300","NameAliasMer":"cefoxitin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46970505","pert_iname":"cefozopran","canonical_smiles":"CON=C(/C(=O)N[C@H]1[C@H]2SCC(C[n+]3ccn4ncccc34)=C(N2C1=O)C(O)=O)c1nsc(N)n1","inchi_key":"QDUIJCOKQCCXQY-WHJQOFBOSA-O","NameAliasMer":"cefozopran","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A87387433","pert_iname":"cefpodoxime","canonical_smiles":"COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=NOC)c1csc(N)n1)C2=O)C(=O)OC(C)OC(=O)OC(C)C","inchi_key":"LTINZAODLRIQIX-ZFEISNGRSA-N","is_touchstone":1,"pubchem_cid":"6321414","NameAliasMer":"cefpodoxime","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A85137183","pert_iname":"cefprozil","canonical_smiles":"CC=C/C1=C(N2C(SC1)C(NC(=O)C(N)c1ccc(O)cc1)C2=O)C(O)=O","inchi_key":"WDLWHQDACQUCJR-IHWYPQMZSA-N","NameAliasMer":"cefprozil","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81001086","pert_iname":"cefsulodin","canonical_smiles":"NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@@H](NC(=O)[C@@H](c2ccccc2)S(O)(=O)=O)C3=O)C(O)=O)cc1","inchi_key":"SYLKGLMBLAAGSC-LUQKVYGDSA-O","is_touchstone":0,"pubchem_cid":"51387307","NameAliasMer":"cefsulodin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59935627","pert_iname":"ceftazidime","canonical_smiles":"CC(C)(ON=C(C(=O)N[C@H]1[C@H]2SCC(C[n+]3ccccc3)=C(N2C1=O)C(O)=O)c1csc(N)n1)C(O)=O","inchi_key":"ORFOPKXBNMVMKC-RDTXWAMCSA-O","is_touchstone":0,"pubchem_cid":"6857980","NameAliasMer":"ceftazidime","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63641886","pert_iname":"cefuroxime","canonical_smiles":"CO/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)c3ccco3","inchi_key":"JFPVXVDWJQMJEE-SWWZKJRFSA-N","is_touchstone":0,"pubchem_cid":"73707496","NameAliasMer":"cefuroxime","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A76746748","pert_iname":"cefuroxime","canonical_smiles":"CON=C(C(=O)NC1C2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)c1ccco1","inchi_key":"JFPVXVDWJQMJEE-DJKKODMXSA-N","is_touchstone":0,"pubchem_cid":"73707496","NameAliasMer":"cefuroxime","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37187815","pert_iname":"cefuroxime","canonical_smiles":"CON=C(C(=O)N[C@@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)c1ccco1","inchi_key":"JFPVXVDWJQMJEE-IINYFYTJSA-N","is_touchstone":0,"pubchem_cid":"73707496","NameAliasMer":"cefuroxime","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A80960055","pert_iname":"celastrol","canonical_smiles":"CC1C(=O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@H]3C[C@](C)(CC[C@@]3(C)CC[C@@]12C)C(O)=O","inchi_key":"AQKDBFWJOPNOKZ-HSFLDMIGSA-N","is_touchstone":0,"pubchem_cid":"73707365","NameAliasMer":"celastrol","MOAclue":"Anti-inflammatory; Antioxidant; NFkB pathway inhibitor; HSP inhibitor; Topoisomerase inhibitor","mergeMOA":"Anti-inflammatory; Antioxidant; NFkB pathway inhibitor; HSP inhibitor; Topoisomerase inhibitor","t_gn_sym":"IL1B; TNF","mergeTargets":"IL1B; TNF","Ntar":2,"isLAD":true,"Target_pathway":"C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cytokine Signaling in Immune system; Death Receptor Signalling; Developmental Biology; Disease; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; Regulated Necrosis; Regulation of TNFR1 signaling; Signal Transduction; Signaling by Interleukins; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-A24396574","pert_iname":"celastrol","canonical_smiles":"CC1C(=O)C(=O)C=C2C1=CC=C3[C@@]2(C)CCC4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(=O)O","inchi_key":"AQKDBFWJOPNOKZ-TWPXQOCQSA-N","is_touchstone":0,"pubchem_cid":"73707365","NameAliasMer":"celastrol","MOAclue":"Anti-inflammatory; Antioxidant; NFkB pathway inhibitor; HSP inhibitor; Topoisomerase inhibitor","mergeMOA":"Anti-inflammatory; Antioxidant; NFkB pathway inhibitor; HSP inhibitor; Topoisomerase inhibitor","t_gn_sym":"IL1B; TNF","mergeTargets":"IL1B; TNF","Ntar":2,"isLAD":true,"Target_pathway":"C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cytokine Signaling in Immune system; Death Receptor Signalling; Developmental Biology; Disease; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; Regulated Necrosis; Regulation of TNFR1 signaling; Signal Transduction; Signaling by Interleukins; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-A28958257","pert_iname":"centpropazine","canonical_smiles":"CCC(=O)c1ccc(OCC(O)CN2CCN(CC2)c2ccccc2)cc1","inchi_key":"ZQPXSRTZFYHSFB-UHFFFAOYSA-N","NameAliasMer":"centpropazine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80348542","pert_iname":"cephaeline","canonical_smiles":"CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45","inchi_key":"DTGZHCFJNDAHEN-OZEXIGSWSA-N","is_touchstone":1,"pubchem_cid":"442195","chembl_id":"CHEMBL255708","molregno":424983,"PubChem_ID":442195,"pref_name":"CEPHAELINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cephaeline","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","t_gn_sym":"RPS2","mergeTargets":"RPS2","Ntar":1,"isLAD":false,"Target_pathway":"Activation of the mRNA upon binding of the cap-binding complex and eIFs, and subsequent binding to 43S; Axon guidance; Cap-dependent Translation Initiation; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Developmental Biology; Disease; Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; Formation of a pool of free 40S subunits; Formation of the ternary complex, and subsequently, the 43S complex; GTP hydrolysis and joining of the 60S ribosomal subunit; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; L13a-mediated translational silencing of Ceruloplasmin expression; Major pathway of rRNA processing in the nucleolus and cytosol; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of proteins; Nervous system development; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); Peptide chain elongation; Post-translational protein modification; Protein methylation; RMTs methylate histone arginines; Regulation of expression of SLITs and ROBOs; Response of EIF2AK4 (GCN2) to amino acid deficiency; Ribosomal scanning and start codon recognition; SRP-dependent cotranslational protein targeting to membrane; Selenoamino acid metabolism; Selenocysteine synthesis; Signaling by ROBO receptors; Translation; Translation initiation complex formation; Viral mRNA Translation; rRNA modification in the nucleus and cytosol; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-K90733503","pert_iname":"cephalexin","canonical_smiles":"CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c1ccccc1)C2=O)C(O)=O","inchi_key":"ZAIPMKNFIOOWCQ-UEKVPHQBSA-N","is_touchstone":1,"pubchem_cid":"27447","NameAliasMer":"cephalexin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A08877921","pert_iname":"cephalotaxine","canonical_smiles":"COC1=CC23CCCN3CCc4cc5OCOc5cc4C2C1O","inchi_key":"YMNCVRSYJBNGLD-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"65305","chembl_id":"CHEMBL276462","molregno":6810,"PubChem_ID":65305,"pref_name":"CEPHALOTAXINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cephalotaxine","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28210218","pert_iname":"cephalothin","canonical_smiles":"CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc1cccs1)C2=O)C(O)=O","inchi_key":"XIURVHNZVLADCM-IUODEOHRSA-N","NameAliasMer":"cephalothin","t_gn_sym":"CALCR","mergeTargets":"CALCR","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Calcitonin-like ligand receptors; Class B/2 (Secretin family receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K96194081","pert_iname":"cepharanthine","canonical_smiles":"COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34","inchi_key":"YVPXVXANRNDGTA-WDYNHAJCSA-N","NameAliasMer":"cepharanthine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41707108","pert_iname":"ceramide","canonical_smiles":"CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)NC(C)=O","inchi_key":"BLTCBVOJNNKFKC-QUDYQQOWSA-N","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"ceramide","MOAclue":"Phosphoenolpyruvate carboxylase activator; Serine/threonine protein phosphatase activator","mergeMOA":"Phosphoenolpyruvate carboxylase activator; Serine/threonine protein phosphatase activator","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A53416814","pert_iname":"ceramide","canonical_smiles":"CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C","inchi_key":"BLTCBVOJNNKFKC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"ceramide","MOAclue":"Phosphoenolpyruvate carboxylase activator; Serine/threonine protein phosphatase activator","mergeMOA":"Phosphoenolpyruvate carboxylase activator; Serine/threonine protein phosphatase activator","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A78360835","pert_iname":"cercosporin","canonical_smiles":"COc1c(O)c2c(=O)cc3OCOc4cc(O)c5c(=O)c(OC)c(CC(C)O)c6c(c1CC(C)O)c2c3c4c56","inchi_key":"JWFLIMIGORGZMQ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"91617","NameAliasMer":"cercosporin","MOAclue":"Photoactivated toxin","mergeMOA":"Photoactivated toxin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64341947","pert_iname":"CFM-1571","canonical_smiles":"COc1ccc(NC(=O)c2cc(OCCCN(C)C)nn2Cc2ccccc2)cc1","inchi_key":"YZCSJBGQLATPMH-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"9844347","chembl_id":"CHEMBL12609","molregno":9912,"PubChem_ID":9844347,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CFM-1571","MOAclue":"Guanylate cyclase activator","mergeMOA":"Guanylate cyclase activator","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42859542","pert_iname":"CFM-2","canonical_smiles":"COc1cc2CC(=O)NN=C(c3ccc(N)cc3)c2cc1OC","inchi_key":"MJKADKZSYQWGLL-UHFFFAOYSA-N","NameAliasMer":"CFM-2","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82028950","pert_iname":"CGH-2466","canonical_smiles":"Nc1nc(c(s1)-c1ccncc1)-c1ccc(Cl)c(Cl)c1","inchi_key":"BEPGKLOHQTXUHX-UHFFFAOYSA-N","NameAliasMer":"CGH-2466","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79584249","pert_iname":"CGM-097","canonical_smiles":"COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(cc1)N(C)C[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1","inchi_key":"CLRSLRWKONPSRQ-IIPSPAQQSA-N","NameAliasMer":"CGM-097","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22314899","pert_iname":"CH-223191","canonical_smiles":"Cc1cc(ccc1NC(=O)c1ccnn1C)N=Nc1ccccc1C","inchi_key":"LKTNEXPODAWWFM-GHVJWSGMSA-N","is_touchstone":0,"pubchem_cid":"3091786","NameAliasMer":"CH-223191","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87904882","pert_iname":"chelerythrine","canonical_smiles":"C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5","inchi_key":"LLEJIEBFSOEYIV-UHFFFAOYSA-N","NameAliasMer":"chelerythrine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32828673","pert_iname":"chelidonine","canonical_smiles":"CN1Cc2c3OCOc3ccc2[C@H]4[C@@H](O)Cc5cc6OCOc6cc5[C@H]41","inchi_key":"GHKISGDRQRSCII-ZOCIIQOWSA-N","is_touchstone":1,"pubchem_cid":"10147","chembl_id":"CHEMBL436279","molregno":297284,"PubChem_ID":10147,"pref_name":"CHELIDONINE (+)","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"chelidonine","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59962020","pert_iname":"CHEMBL-374350","canonical_smiles":"Cc1cc2nc(NCCCO)n(CC(=O)c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c2cc1C","inchi_key":"CYCGGKILBWERDJ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2858523","chembl_id":"CHEMBL374350","molregno":597214,"PubChem_ID":2858523,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CHEMBL-374350","MOAclue":"NFkB pathway inhibitor","mergeMOA":"NFkB pathway inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76894938","pert_iname":"CHIR-99021","canonical_smiles":"Cc1c[nH]c(n1)-c1cnc(NCCNc2ccc(cc2)C#N)nc1-c1ccc(Cl)cc1Cl","inchi_key":"IXZLFTLUEAWYGO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"9956119","chembl_id":"CHEMBL412142","molregno":429350,"PubChem_ID":9956119,"pref_name":"CHIR-99021","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CHIR-99021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16189898","pert_iname":"CHIR-99021","canonical_smiles":"Cc1c[nH]c(n1)-c1cnc(NCCNc2ccc(cn2)C#N)nc1-c1ccc(Cl)cc1Cl","inchi_key":"AQGNHMOJWBZFQQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"9956119","chembl_id":"CHEMBL412142","molregno":429350,"PubChem_ID":9956119,"pref_name":"CHIR-99021","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CHIR-99021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29458283","pert_iname":"chlorambucil","canonical_smiles":"OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl","inchi_key":"JCKYGMPEJWAADB-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2708","chembl_id":"CHEMBL515","molregno":11002,"PubChem_ID":2708,"DrugBank_ID":"DB00291","pref_name":"CHLORAMBUCIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1957,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Alkylating agent","NameAliasMer":"chlorambucil","MOAclue":"DNA inhibitor","mergeMOA":"DNA inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52256627","pert_iname":"chlorhexidine","canonical_smiles":"Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1","inchi_key":"GHXZTYHSJHQHIJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"12303047","chembl_id":"CHEMBL1330113","molregno":753997,"PubChem_ID":12303047,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"chlorhexidine","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K90241462","pert_iname":"chlormadinone","canonical_smiles":"CC(=O)O[C@@]1(CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)=O","inchi_key":"QMBJSIBWORFWQT-MPOANZNHSA-N","is_touchstone":0,"pubchem_cid":"40532410","NameAliasMer":"chlormadinone","MOAclue":"5-alpha reductase inhibitor; Progesterone receptor agonist","mergeMOA":"5-alpha reductase inhibitor; Progesterone receptor agonist","t_gn_sym":"PGR","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K88785477","pert_iname":"chloroform","canonical_smiles":"ClC(Cl)Cl","inchi_key":"HEDRZPFGACZZDS-UHFFFAOYSA-N","NameAliasMer":"chloroform","t_gn_sym":"CYP2E1","mergeTargets":"CYP2E1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Xenobiotics"}
{"pert_id":"BRD-K47114202","pert_iname":"chlorogenic-acid","canonical_smiles":"O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H]1O)C(O)=O","inchi_key":"CWVRJTMFETXNAD-JUHZACGLSA-N","NameAliasMer":"chlorogenic-acid","Ntar":0,"isLAD":true}
{"pert_id":"BRD-A91699651","pert_iname":"chloroquine","canonical_smiles":"CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12","inchi_key":"WHTVZRBIWZFKQO-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2719","chembl_id":"CHEMBL76","molregno":6579,"PubChem_ID":2719,"DrugBank_ID":"DB00608","pref_name":"CHLOROQUINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1949,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Anti-Amebic; Antimalarial,Anti-Amebic; Suppressant (lupus erythematosus); Antimalarial","withdrawn_flag":0,"NameAliasMer":"chloroquine","MOAclue":"Antimalarial","mergeMOA":"Antimalarial","t_gn_sym":"CYP2C8; GSTA2; MAP2K1; MAP2K2; MRGPRX1; NQO2; SLC22A18; TLR9; TNF","mergeTargets":"CYP2C8; GSTA2; MAP2K1; MAP2K2; MRGPRX1; NQO2; SLC22A18; TLR9; TNF","Ntar":9,"isLAD":true,"Target_pathway":"Arachidonic acid metabolism; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Death Receptor Signalling; Defective SLC22A18 causes lung cancer (LNCR) and embryonal rhabdomyosarcoma 1 (RMSE1); Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Fatty acid metabolism; Frs2-mediated activation; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Glutathione conjugation; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; L1CAM interactions; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism; Metabolism of lipids; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Oncogenic MAPK signaling; Organic cation transport; Organic cation/anion/zwitterion transport; PI3K Cascade; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Potential therapeutics for SARS; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Regulation of TNFR1 signaling; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Transcriptional regulation of white adipocyte differentiation; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; Xenobiotics"}
{"pert_id":"BRD-K17075857","pert_iname":"chloroxine","canonical_smiles":"Oc1c(Cl)cc(Cl)c2cccnc12","inchi_key":"WDFKMLRRRCGAKS-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2722","chembl_id":"CHEMBL1200596","molregno":674547,"PubChem_ID":2722,"DrugBank_ID":"DB01243","pref_name":"CHLOROXINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1976,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1977,"availability_type":0,"indication_class":"Antiseborrheic","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Generates free radicals causing DNA damage.","NameAliasMer":"chloroxine","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist; DNA inhibitor","t_gn_sym":"OPRK1","mergeTargets":"OPRK1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; MECP2 regulates neuronal receptors and channels; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K17223896","pert_iname":"chloroxylenol","canonical_smiles":"Cc1cc(O)cc(C)c1Cl","inchi_key":"OSDLLIBGSJNGJE-UHFFFAOYSA-N","NameAliasMer":"chloroxylenol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08303368","pert_iname":"chlorpyrifos","canonical_smiles":"CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl","inchi_key":"SBPBAQFWLVIOKP-UHFFFAOYSA-N","NameAliasMer":"chlorpyrifos","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A39210489","pert_iname":"chlortetracycline","canonical_smiles":"CN(C)[C@H]1[C@@H]2C[C@@H]3C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O","inchi_key":"RNPLSXLZRGPQCU-VRUIAVRPSA-N","is_touchstone":0,"pubchem_cid":"73707519","NameAliasMer":"chlortetracycline","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A41555725","pert_iname":"chlortetracycline","canonical_smiles":"CN(C)[C@H]1[C@@H]2CC3C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O","inchi_key":"RNPLSXLZRGPQCU-NRIWTTEBSA-N","is_touchstone":0,"pubchem_cid":"73707519","NameAliasMer":"chlortetracycline","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A72390365","pert_iname":"choline-alfoscerate","canonical_smiles":"C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)CO","inchi_key":"SUHOQUVVVLNYQR-MRVPVSSYSA-O","NameAliasMer":"choline-alfoscerate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A83695761","pert_iname":"chromanol","canonical_smiles":"CCS(=O)(=O)N(C)C1C(O)C(C)(C)Oc2ccc(C#N)cc12","inchi_key":"HVSJHHXUORMCGK-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"99479","chembl_id":"CHEMBL37676","molregno":52642,"PubChem_ID":99479,"DrugBank_ID":"DB13111","pref_name":"APC-100","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Androgen Receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Vitamin E derivate","NameAliasMer":"chromanol","MOAclue":"Potassium channel blocker","mergeMOA":"Potassium channel blocker; Androgen Receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35798075","pert_iname":"chrysamine-g","canonical_smiles":"OOCc1cc(ccc1O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1ccc(O)c(c1)C(O)=O","inchi_key":"NHRGURHYXYNJPB-QAVVBOBSSA-N","is_touchstone":0,"pubchem_cid":"73707551","NameAliasMer":"chrysamine-g","t_gn_sym":"APP","mergeTargets":"APP","Ntar":1,"isLAD":false,"Target_pathway":"Advanced glycosylation endproduct receptor signaling; Amyloid fiber formation; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Disease; Diseases of programmed cell death; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Immune System; Inflammasomes; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Interleukin-1 family signaling; Interleukin-1 signaling; Lysosome Vesicle Biogenesis; Membrane Trafficking; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neurodegenerative Diseases; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Peptide ligand-binding receptors; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Protein localization; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Vesicle-mediated transport; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K18812295","pert_iname":"chrysenequinone","canonical_smiles":"O=C1C=CC(=O)c2c1ccc3c2ccc4ccccc43","inchi_key":"UORKIKBNUWJNJF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"180933","chembl_id":"CHEMBL421215","molregno":174598,"PubChem_ID":180933,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"chrysenequinone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22861715","pert_iname":"chrysin","canonical_smiles":"Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1","inchi_key":"RTIXKCRFFJGDFG-UHFFFAOYSA-N","NameAliasMer":"chrysin","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K58736316","pert_iname":"cianidanol","canonical_smiles":"O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1","inchi_key":"PFTAWBLQPZVEMU-DZGCQCFKSA-N","NameAliasMer":"cianidanol","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K89046952","pert_iname":"ciclacillin","canonical_smiles":"CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O","inchi_key":"HGBLNBBNRORJKI-WCABBAIRSA-N","is_touchstone":1,"pubchem_cid":"19003","chembl_id":"CHEMBL1200356","molregno":674307,"PubChem_ID":19003,"DrugBank_ID":"DB01000","pref_name":"CYCLACILLIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1979,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1969,"availability_type":0,"usan_stem":"-cillin","usan_stem_definition":"penicillins","indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Bacterial penicillin-binding protein inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"ciclacillin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor; Bacterial penicillin-binding protein inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40901640","pert_iname":"cinanserin","canonical_smiles":"CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1","inchi_key":"RSUVYMGADVXGOU-BUHFOSPRSA-N","is_touchstone":0,"pubchem_cid":"5475158","chembl_id":"CHEMBL18786","molregno":21936,"PubChem_ID":5475158,"pref_name":"CINANSERIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"usan_stem":"-anserin","usan_stem_definition":"serotonin 5-HT2 receptor antagonists","indication_class":"Serotonin Inhibitor","withdrawn_flag":0,"NameAliasMer":"cinanserin","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15522385","pert_iname":"cinanserin","canonical_smiles":"CN(C)CCCSc1ccccc1NC(=O)C=Cc2ccccc2","inchi_key":"RSUVYMGADVXGOU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5475158","chembl_id":"CHEMBL18786","molregno":21936,"PubChem_ID":5475158,"pref_name":"CINANSERIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"usan_stem":"-anserin","usan_stem_definition":"serotonin 5-HT2 receptor antagonists","indication_class":"Serotonin Inhibitor","withdrawn_flag":0,"NameAliasMer":"cinanserin","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A54537387","pert_iname":"cinchonidine","canonical_smiles":"O[C@@H]([C@@H]1CC2CCN1C[C@@H]2C=C)c1ccnc2ccccc12","inchi_key":"KMPWYEUPVWOPIM-YNRGSOABSA-N","NameAliasMer":"cinchonidine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14693417","pert_iname":"cinchonine","canonical_smiles":"O[C@@H]([C@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C)c1ccnc2ccccc12","inchi_key":"KMPWYEUPVWOPIM-YXUGBTPSSA-N","is_touchstone":1,"pubchem_cid":"90454","chembl_id":"CHEMBL588619","molregno":530450,"PubChem_ID":90454,"pref_name":"CINCHONINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"cinchonine","MOAclue":"P-glycoprotein inhibitor","mergeMOA":"P-glycoprotein inhibitor","t_gn_sym":"CYP2D6","mergeTargets":"CYP2D6","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acids; Metabolism; Metabolism of lipids; Miscellaneous substrates; Phase I - Functionalization of compounds; Xenobiotics"}
{"pert_id":"BRD-K72915123","pert_iname":"cinchophen","canonical_smiles":"OC(=O)c1cc(nc2ccccc12)-c1ccccc1","inchi_key":"YTRMTPPVNRALON-UHFFFAOYSA-N","NameAliasMer":"cinchophen","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46839850","pert_iname":"cinepazide","canonical_smiles":"COc1cc(cc(OC)c1OC)C=CC(=O)N1CCN(CC(=O)N2CCCC2)CC1","inchi_key":"RCUDFXMNPQNBDU-VOTSOKGWSA-N","NameAliasMer":"cinepazide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14704277","pert_iname":"cinoxacin","canonical_smiles":"CCn1nc(C(O)=O)c(=O)c2cc3OCOc3cc12","inchi_key":"VDUWPHTZYNWKRN-UHFFFAOYSA-N","NameAliasMer":"cinoxacin","t_gn_sym":"TOP2A","mergeTargets":"TOP2A","Ntar":1,"isLAD":true,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K04804440","pert_iname":"ciprofloxacin","canonical_smiles":"OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O","inchi_key":"MYSWGUAQZAJSOK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2764","NameAliasMer":"ciprofloxacin","t_gn_sym":"KCNH2; LPA; TOP2A; TOP2B","mergeTargets":"KCNH2; LPA; TOP2A; TOP2B","Ntar":4,"isLAD":false,"Target_pathway":"Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; LDL remodeling; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Muscle contraction; Neuronal System; Phase 3 - rapid repolarisation; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Post-translational protein modification; Potassium Channels; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex; Transport of small molecules; Voltage gated Potassium channels"}
{"pert_id":"BRD-A57957888","pert_iname":"citiolone","canonical_smiles":"CC(=O)NC1CCSC1=O","inchi_key":"NRFJZTXWLKPZAV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"14520","chembl_id":"CHEMBL2104457","molregno":1376727,"PubChem_ID":14520,"DrugBank_ID":"DB13442","pref_name":"CITIOLONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-olone","usan_stem_definition":"steroids (not prednisolone derivatives)","withdrawn_flag":0,"NameAliasMer":"citiolone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29627430","pert_iname":"clavulanic-acid","canonical_smiles":"OCC=C1O[C@@H]2CC(=O)N2[C@H]1C(O)=O","inchi_key":"HZZVJAQRINQKSD-RNFRBKRXSA-N","is_touchstone":0,"pubchem_cid":"5281002","NameAliasMer":"clavulanic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04704168","pert_iname":"clemizole","canonical_smiles":"Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1","inchi_key":"CJXAEXPPLWQRFR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5309446","NameAliasMer":"clemizole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A61676498","pert_iname":"climbazole","canonical_smiles":"CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1","inchi_key":"OWEGWHBOCFMBLP-UHFFFAOYSA-N","NameAliasMer":"climbazole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A93964801","pert_iname":"clinafloxacin","canonical_smiles":"NC1CCN(C1)c1c(F)cc2c(c1Cl)n(cc(C(O)=O)c2=O)C1CC1","inchi_key":"QGPKADBNRMWEQR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"60063","NameAliasMer":"clinafloxacin","t_gn_sym":"TOP2A; TOP2B","mergeTargets":"TOP2A; TOP2B","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-A52252998","pert_iname":"clindamycin","canonical_smiles":"CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@@H](C(C)Cl)[C@H]1O[C@@H](SC)[C@H](O)[C@@H](O)[C@H]1O","inchi_key":"KDLRVYVGXIQJDK-NQQGAZBYSA-N","is_touchstone":0,"pubchem_cid":"6419884","chembl_id":"CHEMBL1452303","molregno":876187,"PubChem_ID":6419884,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"clindamycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A23034328","pert_iname":"clindamycin","canonical_smiles":"CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)C1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O","inchi_key":"KDLRVYVGXIQJDK-SSDYFQDUSA-N","is_touchstone":0,"pubchem_cid":"6419884","chembl_id":"CHEMBL1452303","molregno":876187,"PubChem_ID":6419884,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"clindamycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09255212","pert_iname":"clioquinol","canonical_smiles":"Oc1c(I)cc(Cl)c2cccnc12","inchi_key":"QCDFBFJGMNKBDO-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2788","chembl_id":"CHEMBL497","molregno":8193,"PubChem_ID":2788,"DrugBank_ID":"DB04815","pref_name":"CLIOQUINOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"indication_class":"Anti-Amebic; Anti-Infective, Topical","withdrawn_flag":1,"mechanism_of_action":"Copper chelating agent","action_type":"CHELATING AGENT","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Used as antibiotic against diarrhea in the 70s, but nowadays considered in cancer treatments (off-label), for its chelator and ionophore properties with capacity to inhibit proteosome","NameAliasMer":"clioquinol","MOAclue":"Chelating agent","mergeMOA":"Chelating agent; Copper chelating agent","t_gn_sym":"HIF1AN; OPRK1","mergeTargets":"HIF1AN; OPRK1","Ntar":2,"isLAD":false,"Target_pathway":"Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; MECP2 regulates neuronal receptors and channels; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A43809092","pert_iname":"clobutinol","canonical_smiles":"CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1","inchi_key":"KVHHQGIIZCJATJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"26937","chembl_id":"CHEMBL1474889","molregno":898773,"PubChem_ID":26937,"DrugBank_ID":"DB09004","pref_name":"CLOBUTINOL","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1961,"oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"withdrawn_flag":1,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"It was withdrawn from the market (August 31, 2007) due to its potential to induce cardiac arrhythmias by a blockade of the potassium channel coded by the human ether-a`-go-go-related gene (hERG).","NameAliasMer":"clobutinol","mergeMOA":"Unknown","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56614220","pert_iname":"clofazimine","canonical_smiles":"CC(C)N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1","inchi_key":"WDQPAMHFFCXSNU-BGABXYSRSA-N","is_touchstone":1,"pubchem_cid":"2794","chembl_id":"CHEMBL1369407","molregno":793291,"PubChem_ID":2794,"DrugBank_ID":"DB00845","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"clofazimine","MOAclue":"GK0582 inhibitor","mergeMOA":"GK0582 inhibitor","t_gn_sym":"ABCB1; ABCB11","mergeTargets":"ABCB1; ABCB11","Ntar":2,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Bile acid and bile salt metabolism; Defective ABCB11 causes PFIC2 and BRIC2; Disease; Disorders of transmembrane transporters; Metabolism; Metabolism of lipids; Metabolism of steroids; Recycling of bile acids and salts; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transport of small molecules"}
{"pert_id":"BRD-K02680176","pert_iname":"clofilium","canonical_smiles":"CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1","inchi_key":"WPSYTTKBGAZSCX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"175533","chembl_id":"CHEMBL598270","molregno":584268,"PubChem_ID":175533,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"clofilium","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02900412","pert_iname":"clofoctol","canonical_smiles":"CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1","inchi_key":"HQVZOORKDNCGCK-UHFFFAOYSA-N","NameAliasMer":"clofoctol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M63173034","pert_iname":"clonixin-lysinate","canonical_smiles":"NCCCC[C@H](N)C(O)=O.Cc1c(Cl)cccc1Nc1ncccc1C(O)=O","inchi_key":"CVNFYQCHAWFYQI-ZSCHJXSPSA-N","NameAliasMer":"clonixin-lysinate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15567837","pert_iname":"clopamide","canonical_smiles":"C[C@H]1CCC[C@@H](C)N1NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N","inchi_key":"LBXHRAWDUMTPSE-AOOOYVTPSA-N","is_touchstone":0,"pubchem_cid":"12492","chembl_id":"CHEMBL1605650","molregno":1029534,"PubChem_ID":12492,"DrugBank_ID":"DB13792","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"clopamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A80908310","pert_iname":"cloperastine","canonical_smiles":"Clc1ccc(cc1)C(OCCN1CCCCC1)c1ccccc1","inchi_key":"FLNXBVJLPJNOSI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2805","chembl_id":"CHEMBL415087","molregno":418427,"PubChem_ID":2805,"DrugBank_ID":"DB09002","pref_name":"CLOPERASTINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-astine","usan_stem_definition":"antihistaminics (histamine-H1 receptor antagonists)","withdrawn_flag":0,"NameAliasMer":"cloperastine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80036624","pert_iname":"clopidol","canonical_smiles":"Cc1nc(C)c(Cl)c(O)c1Cl","inchi_key":"ZDPIZLCVJAAHHR-UHFFFAOYSA-N","NameAliasMer":"clopidol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97521363","pert_iname":"clorsulon","canonical_smiles":"Nc1cc(C(Cl)=C(Cl)Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O","inchi_key":"QOVTVIYTBRHADL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"43231","chembl_id":"CHEMBL1474129","molregno":898013,"PubChem_ID":43231,"DrugBank_ID":"DB11389","pref_name":"CLORSULON","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1983,"indication_class":"Antiparasitic; Fasciolicide","withdrawn_flag":0,"NameAliasMer":"clorsulon","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A19952358","pert_iname":"closantel","canonical_smiles":"Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O","inchi_key":"JMPFSEBWVLAJKM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"42574","chembl_id":"CHEMBL12131","molregno":10221,"PubChem_ID":42574,"pref_name":"CLOSANTEL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"usan_stem":"-antel","usan_stem_definition":"anthelmintics (undefined group)","indication_class":"Anthelmintic","withdrawn_flag":0,"NameAliasMer":"closantel","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10990317","pert_iname":"clotiapine","canonical_smiles":"CN1CCN(CC1)C1=Nc2ccccc2Sc2ccc(Cl)cc12","inchi_key":"KAAZGXDPUNNEFN-UHFFFAOYSA-N","NameAliasMer":"clotiapine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23933163","pert_iname":"cloxacillin","canonical_smiles":"Cc1onc(c1C(=O)N[C@H]1[C@@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1ccccc1Cl","inchi_key":"LQOLIRLGBULYKD-KEYYUXOJSA-N","is_touchstone":0,"pubchem_cid":"12625909","NameAliasMer":"cloxacillin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01244426","pert_iname":"cloxacillin","canonical_smiles":"Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1ccccc1Cl","inchi_key":"LQOLIRLGBULYKD-JKIFEVAISA-N","is_touchstone":0,"pubchem_cid":"12625909","NameAliasMer":"cloxacillin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70912147","pert_iname":"CO-102862","canonical_smiles":"NC(=O)NN=Cc1ccc(Oc2ccc(F)cc2)cc1","inchi_key":"MHUUDVZSPFRUSK-RQZCQDPDSA-N","is_touchstone":1,"pubchem_cid":"10221150","NameAliasMer":"CO-102862","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"SCN2A; SCN4A; SCN9A","mergeTargets":"SCN2A; SCN4A; SCN9A","Ntar":3,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-K08890269","pert_iname":"CO-102862","canonical_smiles":"NC(=O)NN=Cc1ccc(Oc2ccc(F)cc2)cc1","inchi_key":"MHUUDVZSPFRUSK-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"10221150","NameAliasMer":"CO-102862","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"SCN2A; SCN4A; SCN9A","mergeTargets":"SCN2A; SCN4A; SCN9A","Ntar":3,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-K03390685","pert_iname":"cobimetinib","canonical_smiles":"OC1(CN(C1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)[C@@H]1CCCCN1","inchi_key":"BSMCAPRUBJMWDF-KRWDZBQOSA-N","NameAliasMer":"cobimetinib","t_gn_sym":"MAP2K1","mergeTargets":"MAP2K1","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; L1CAM interactions; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins"}
{"pert_id":"BRD-A59431241","pert_iname":"COL-3","canonical_smiles":"NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4cccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O","inchi_key":"MDYVZYDNBUAVCN-MPIXHSIDSA-N","is_touchstone":0,"pubchem_cid":"73707525","NameAliasMer":"COL-3","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19388745","pert_iname":"colforsin-daproate","canonical_smiles":"CN(C)CCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(C)O[C@](C)(CC(=O)[C@]2(O)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@H]12)C=C","inchi_key":"RSOZZQTUMVBTMR-XGUNBQNXSA-N","NameAliasMer":"colforsin-daproate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57773246","pert_iname":"colistin","canonical_smiles":"CC(C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CCN)C(=O)N[C@@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)C(C)C)[C@@H](C)O","inchi_key":"MEOTUCBFWIQPRL-DMNIZUMHSA-N","is_touchstone":0,"pubchem_cid":"6602488","NameAliasMer":"colistin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65428967","pert_iname":"cordycepin","canonical_smiles":"Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O","inchi_key":"OFEZSBMBBKLLBJ-BAJZRUMYSA-N","NameAliasMer":"cordycepin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80110068","pert_iname":"cortisone","canonical_smiles":"C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO","inchi_key":"MFYSYFVPBJMHGN-AGXRBINYSA-N","is_touchstone":1,"pubchem_cid":"222786","chembl_id":"CHEMBL1499","molregno":419463,"PubChem_ID":222786,"DrugBank_ID":"DB14681","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cortisone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"AKR1D1; HSD11B2; NR3C1; SRD5A1; SRD5A3","mergeTargets":"AKR1D1; HSD11B2; NR3C1; SRD5A1; SRD5A3","Ntar":5,"isLAD":true,"Target_pathway":"Androgen biosynthesis; Asparagine N-linked glycosylation; Bile acid and bile salt metabolism; Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Defective SRD5A3 causes SRD5A3-CDG (CDG-1q) and KHRZ; Disease; Diseases associated with glycosylation precursor biosynthesis; Diseases of glycosylation; Diseases of metabolism; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of Dolichyl-phosphate; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of substrates in N-glycan biosythesis; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A62731508","pert_iname":"cortisone","canonical_smiles":"C[C@]12CC(=O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@]2(O)C(=O)CO","inchi_key":"MFYSYFVPBJMHGN-BDQMTFAOSA-N","is_touchstone":1,"pubchem_cid":"222786","chembl_id":"CHEMBL1499","molregno":419463,"PubChem_ID":222786,"DrugBank_ID":"DB14681","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cortisone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"AKR1D1; HSD11B2; NR3C1; SRD5A1; SRD5A3","mergeTargets":"AKR1D1; HSD11B2; NR3C1; SRD5A1; SRD5A3","Ntar":5,"isLAD":true,"Target_pathway":"Androgen biosynthesis; Asparagine N-linked glycosylation; Bile acid and bile salt metabolism; Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Defective SRD5A3 causes SRD5A3-CDG (CDG-1q) and KHRZ; Disease; Diseases associated with glycosylation precursor biosynthesis; Diseases of glycosylation; Diseases of metabolism; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of Dolichyl-phosphate; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of substrates in N-glycan biosythesis; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K06467078","pert_iname":"corynanthine","canonical_smiles":"COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12","inchi_key":"BLGXFZZNTVWLAY-DKJBZYCGSA-N","is_touchstone":1,"pubchem_cid":"92766","chembl_id":"CHEMBL31410","molregno":42381,"PubChem_ID":92766,"pref_name":"CORYNANTHEINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"corynanthine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13642330","pert_iname":"cosmosiin","canonical_smiles":"OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O","inchi_key":"KMOUJOKENFFTPU-QNDFHXLGSA-N","is_touchstone":1,"pubchem_cid":"5280704","chembl_id":"CHEMBL487017","molregno":445924,"PubChem_ID":5280704,"pref_name":"APIGETRIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cosmosiin","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26833429","pert_iname":"costunolide","canonical_smiles":"CC1=C/CCC(C)=C[C@H]2OC(=O)C(=C)[C@@H]2CC1","inchi_key":"HRYLQFBHBWLLLL-AHNJNIBGSA-N","NameAliasMer":"costunolide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94144010","pert_iname":"cotinine","canonical_smiles":"CN1[C@@H](CCC1=O)c1cccnc1","inchi_key":"UIKROCXWUNQSPJ-VIFPVBQESA-N","is_touchstone":1,"pubchem_cid":"854019","chembl_id":"CHEMBL578211","molregno":581857,"PubChem_ID":854019,"pref_name":"COTININE","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"cotinine","MOAclue":"Nicotine metabolite","mergeMOA":"Nicotine metabolite","t_gn_sym":"AOX1; CYP2A6; CYP2U1; UGT1A4; UGT2B10; UGT2B11","mergeTargets":"AOX1; CYP2A6; CYP2U1; UGT1A4; UGT2B10; UGT2B11","Ntar":6,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Defective CYP2U1 causes SPG56; Defective UGT1A4 causes hyperbilirubinemia; Disease; Diseases of metabolism; Fatty acid metabolism; Glucuronidation; Heme degradation; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Miscellaneous substrates; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Vitamins B6 activation to pyridoxal phosphate; Xenobiotics"}
{"pert_id":"BRD-K96271548","pert_iname":"coumaric-acid","canonical_smiles":"COc1ccccc1/C=CC(=O)O","inchi_key":"FEGVSPGUHMGGBO-SREVYHEPSA-N","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"coumaric-acid","MOAclue":"Antioxidant","mergeMOA":"Antioxidant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23913458","pert_iname":"coumarin","canonical_smiles":"O=c1ccc2ccccc2o1","inchi_key":"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"323","chembl_id":"CHEMBL6466","molregno":1256,"PubChem_ID":323,"DrugBank_ID":"DB04665","pref_name":"COUMARIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Coumarin induces proteolysis of high-molecular-weight proteins present in lymphedema. Small-size protein fragments can then be more easily drained via the lymphatics. The oncotic pressure drops and edema lessens.","NameAliasMer":"coumarin","MOAclue":"Vitamin K antagonist","mergeMOA":"Vitamin K antagonist; Unknown","t_gn_sym":"CA1; CA12; CA14; CA4; CA6; CA9; CYP2A6","mergeTargets":"CA1; CA12; CA14; CA4; CA6; CA9; CYP2A6","Ntar":7,"isLAD":false,"Target_pathway":"Biological oxidations; CYP2E1 reactions; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; O2/CO2 exchange in erythrocytes; Phase I - Functionalization of compounds; Regulation of gene expression by Hypoxia-inducible Factor; Reversible hydration of carbon dioxide; Signaling by Interleukins; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K41567533","pert_iname":"coumophos","canonical_smiles":"CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1","inchi_key":"BXNANOICGRISHX-UHFFFAOYSA-N","NameAliasMer":"coumophos","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81876028","pert_iname":"CP-93129","canonical_smiles":"O=c1ccc2[nH]cc(C3=CCNCC3)c2[nH]1","inchi_key":"PJYVGMRFPFNZCT-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"124007","chembl_id":"CHEMBL304008","molregno":102053,"PubChem_ID":124007,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CP-93129","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1B","mergeTargets":"HTR1B","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K09090949","pert_iname":"CP-945598","canonical_smiles":"CCNC1(CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)C(N)=O","inchi_key":"UNAZAADNBYXMIV-UHFFFAOYSA-N","NameAliasMer":"CP-945598","t_gn_sym":"CNR1","mergeTargets":"CNR1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K56940914","pert_iname":"cresol","canonical_smiles":"Cc1ccc(O)cc1","inchi_key":"IWDCLRJOBJJRNH-UHFFFAOYSA-N","NameAliasMer":"cresol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20920669","pert_iname":"cromoglicic-acid","canonical_smiles":"OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C(O)=O","inchi_key":"IMZMKUWMOSJXDT-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"657312","NameAliasMer":"cromoglicic-acid","MOAclue":"Immunosuppressant","mergeMOA":"Immunosuppressant","t_gn_sym":"KCNMA1; S100P","mergeTargets":"KCNMA1; S100P","Ntar":2,"isLAD":false,"Target_pathway":"Acetylcholine inhibits contraction of outer hair cells; Ca2+ activated K+ channels; Hemostasis; Immune System; Innate Immune System; Neuronal System; Neutrophil degranulation; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; Potassium Channels; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; cGMP effects"}
{"pert_id":"BRD-K57179821","pert_iname":"crotamiton","canonical_smiles":"CCN(C(=O)C=CC)c1ccccc1C","inchi_key":"DNTGGZPQPQTDQF-XBXARRHUSA-N","is_touchstone":0,"pubchem_cid":"688020","chembl_id":"CHEMBL1200709","molregno":674660,"PubChem_ID":688020,"pref_name":"CROTAMITON","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1949,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Scabicide","withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"crotamiton","MOAclue":"Antipruritic","mergeMOA":"Antipruritic; Unknown","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13240564","pert_iname":"crotamiton","canonical_smiles":"CCN(C(=O)C=CC)c1ccccc1C","inchi_key":"DNTGGZPQPQTDQF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"688020","chembl_id":"CHEMBL1200709","molregno":674660,"PubChem_ID":688020,"pref_name":"CROTAMITON","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1949,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Scabicide","withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"crotamiton","MOAclue":"Antipruritic","mergeMOA":"Antipruritic; Unknown","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15519488","pert_iname":"CS-110266","canonical_smiles":"C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1","inchi_key":"RGSVXQJPSWZXOP-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"123692","chembl_id":"CHEMBL279556","molregno":21086,"PubChem_ID":123692,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CS-110266","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"SLC6A3","mergeTargets":"SLC6A3","Ntar":1,"isLAD":false,"Target_pathway":"Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K63488275","pert_iname":"CS-2092524","canonical_smiles":"O=C(Nc1ccc2[nH]ccc2c1)c3cccs3","inchi_key":"NATNBAQTCHTIFV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2814135","chembl_id":"CHEMBL1173146","molregno":651570,"PubChem_ID":2814135,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CS-2092524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02822062","pert_iname":"CT-200783","canonical_smiles":"COc1cc(cc(OC)c1OCCN1CCOCC1)C=CC(=O)N1CCCCC1=O","inchi_key":"MUVPSNBQKUTVPB-VOTSOKGWSA-N","is_touchstone":0,"pubchem_cid":"73707405","NameAliasMer":"CT-200783","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40870905","pert_iname":"CT-7758","canonical_smiles":"OC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C11CCCCC1","inchi_key":"KYHVWHYLKOHLKA-FQEVSTJZSA-N","NameAliasMer":"CT-7758","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30632436","pert_iname":"CTB","canonical_smiles":"CCOC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F","inchi_key":"YDXZSNHARVUYNM-UHFFFAOYSA-N","NameAliasMer":"CTB","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89225759","pert_iname":"cuneatin","canonical_smiles":"COc1ccc2c(=O)c(coc2c1)c3cc4OCOc4cc3OC","inchi_key":"MSPWKPQQHHCXLR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5385091","chembl_id":"CHEMBL519221","molregno":442507,"PubChem_ID":5385091,"pref_name":"CUNEATIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cuneatin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A50774520","pert_iname":"CVF-SUMO-11","canonical_smiles":"Fc1ccc(cc1)C(=O)C(CN1CCCC1)c1ccccc1","inchi_key":"KHAJVRBVKPILIO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"51003716","NameAliasMer":"CVF-SUMO-11","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A06929388","pert_iname":"CVF-SUMO-13","canonical_smiles":"CCN(CC)CC(C(=O)c1ccc(F)cc1)c1ccccc1","inchi_key":"MFDWJDXTGBHHCQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"51003717","NameAliasMer":"CVF-SUMO-13","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A93393712","pert_iname":"CVF-SUMO-14","canonical_smiles":"Fc1ccc(cc1)C(=O)C(CN1CCCCC1)c1ccccc1","inchi_key":"ZSTFBDBEPIYXAW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"51003685","NameAliasMer":"CVF-SUMO-14","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A25088322","pert_iname":"CVF-SUMO-7","canonical_smiles":"CN1CCN(CC(C(=O)c2ccc(F)cc2)c2ccccc2)CC1","inchi_key":"QKRDBROGGFNXRP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"51003695","NameAliasMer":"CVF-SUMO-7","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25140590","pert_iname":"CX-516","canonical_smiles":"O=C(N1CCCCC1)c1ccc2OCOc2c1","inchi_key":"BXBNADAPIHHXJQ-UHFFFAOYSA-N","NameAliasMer":"CX-516","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12787259","pert_iname":"CX-5461","canonical_smiles":"CN1CCCN(CC1)c1ccc2c(n1)n1c3ccccc3sc1c(C(=O)NCc1cnc(C)cn1)c2=O","inchi_key":"XGPBJCHFROADCK-UHFFFAOYSA-N","NameAliasMer":"CX-5461","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A27370296","pert_iname":"cyclandelate","canonical_smiles":"CC1CC(CC(C)(C)C1)OC(=O)C(O)c1ccccc1","inchi_key":"WZHCOOQXZCIUNC-UHFFFAOYSA-N","NameAliasMer":"cyclandelate","t_gn_sym":"CACNA2D1; CES1","mergeTargets":"CACNA2D1; CES1","Ntar":2,"isLAD":false,"Target_pathway":"Biological oxidations; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Neuronal System; Peptide hormone metabolism; Phase I - Functionalization of compounds; Presynaptic depolarization and calcium channel opening; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A41250306","pert_iname":"cyclopenthiazide","canonical_smiles":"NS(=O)(=O)c1cc2c(NC(CC3CCCC3)NS2(=O)=O)cc1Cl","inchi_key":"BKYKPTRYDKTTJY-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2904","NameAliasMer":"cyclopenthiazide","MOAclue":"Thiazide diuretic","mergeMOA":"Thiazide diuretic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A77291778","pert_iname":"cyclopentolate","canonical_smiles":"CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1","inchi_key":"SKYSRIRYMSLOIN-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2905","chembl_id":"CHEMBL1201338","molregno":675289,"PubChem_ID":2905,"DrugBank_ID":"DB00979","pref_name":"CYCLOPENTOLATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1974,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Anticholinergic (ophthalmic)","withdrawn_flag":0,"NameAliasMer":"cyclopentolate","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1","mergeTargets":"CHRM1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K53226837","pert_iname":"cycloserine","canonical_smiles":"N[C@H]1CONC1=O","inchi_key":"DYDCUQKUCUHJBH-REOHCLBHSA-N","is_touchstone":0,"pubchem_cid":"449215","NameAliasMer":"cycloserine","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"GRIN1","mergeTargets":"GRIN1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Synaptic adhesion-like molecules; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K25504083","pert_iname":"cytochalasin-d","canonical_smiles":"C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]22[C@@H](C=CC[C@H](C)C(=O)[C@@](C)(O)C=C[C@H]2OC(C)=O)[C@H](O)C1=C","inchi_key":"SDZRWUKZFQQKKV-NJXDYHGESA-N","is_touchstone":1,"pubchem_cid":"44634700","NameAliasMer":"cytochalasin-d","MOAclue":"Actin polymerization inhibitor","mergeMOA":"Actin polymerization inhibitor","t_gn_sym":"ACTB","mergeTargets":"ACTB","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; B-WICH complex positively regulates rRNA expression; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; DNA Damage Recognition in GG-NER; DNA Repair; Deubiquitination; Developmental Biology; Disease; EPH-Ephrin signaling; EPHB-mediated forward signaling; Epigenetic regulation of gene expression; FCGR3A-mediated phagocytosis; Fcgamma receptor (FCGR) dependent phagocytosis; Folding of actin by CCT/TriC; Gene expression (Transcription); Global Genome Nucleotide Excision Repair (GG-NER); HATs acetylate histones; Immune System; Infectious disease; Innate Immune System; Insulin-like Growth Factor-2 mRNA Binding Proteins (IGF2BPs/IMPs/VICKZs) bind RNA; Leishmania infection; Leishmania phagocytosis; Metabolism of RNA; Metabolism of proteins; Nervous system development; Nucleotide Excision Repair; Parasite infection; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate WASPs and WAVEs; RHOF GTPase cycle; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; UCH proteinases"}
{"pert_id":"BRD-K27665173","pert_iname":"D-64406","canonical_smiles":"Oc1ccc2[nH]c(cc2c1)C(=O)c3cc4ccccc4[nH]3","inchi_key":"AALNCHNFTKRFEL-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5330535","chembl_id":"CHEMBL7735","molregno":2345,"PubChem_ID":5330535,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"D-64406","MOAclue":"PDGFR receptor inhibitor","mergeMOA":"PDGFR receptor inhibitor","t_gn_sym":"FLT3; PDGFRA; PDGFRB","mergeTargets":"FLT3; PDGFRA; PDGFRB","Ntar":3,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of FLT3 mutants; Drug resistance of PDGFR mutants; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant PDGFR mutants; Immune System; Insulin receptor signalling cascade; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; PDGFR mutants bind TKIs; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; Regorafenib-resistant PDGFR mutants; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Sorafenib-resistant PDGFR mutants; Sunitinib-resistant PDGFR mutants; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K41887956","pert_iname":"DAC-003","canonical_smiles":"Cc1cccc2c1[nH]c1nc(NN=Cc3ccc(O)c(O)c3)nnc21","inchi_key":"OMYFJRIZLUBDFJ-QGMBQPNBSA-N","is_touchstone":0,"pubchem_cid":"5723992","NameAliasMer":"DAC-003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73201151","pert_iname":"DAC-004","canonical_smiles":"COc1ccc(OC)c(c1)N2C(=O)C(=C(N3CCCCC3)C2=O)Cl","inchi_key":"GTVMVQFZEJEDKO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1379247","chembl_id":"CHEMBL1491275","molregno":915159,"PubChem_ID":1379247,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DAC-004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A72163687","pert_iname":"DAC-009","canonical_smiles":"CCC(=O)C1(CC(C)(C)OC1=O)Sc1nc2ccccc2[nH]1","inchi_key":"QBYZXABEUVABIV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2951859","NameAliasMer":"DAC-009","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86350435","pert_iname":"DAC-012","canonical_smiles":"COc1ccc(CNc2cc(C)ccc2C)c(OC)c1","inchi_key":"UQCOOEPEBSXJDB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"775191","NameAliasMer":"DAC-012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90020768","pert_iname":"DAC-013","canonical_smiles":"CC(=O)Nc1cccc(c1)c2csc(Nc3cc(C)ccn3)n2","inchi_key":"HGRHXNRVXGLWLA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1092458","chembl_id":"CHEMBL1587941","molregno":1011825,"PubChem_ID":1092458,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DAC-013","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35520305","pert_iname":"dacarbazine","canonical_smiles":"CN(C)N=Nc1[nH]cnc1C(N)=O","inchi_key":"FDKXTQMXEQVLRF-ZHACJKMWSA-N","is_touchstone":0,"pubchem_cid":"5351166","NameAliasMer":"dacarbazine","t_gn_sym":"CYP2E1; PGD; POLA2","mergeTargets":"CYP2E1; PGD; POLA2","Ntar":3,"isLAD":false,"Target_pathway":"Activation of the pre-replicative complex; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cell Cycle; Cell Cycle, Mitotic; Chromosome Maintenance; Cytochrome P450 - arranged by substrate type; DNA Replication; DNA Replication Pre-Initiation; DNA replication initiation; DNA strand elongation; Defective pyroptosis; Disease; Diseases of programmed cell death; E2F mediated regulation of DNA replication; Extension of Telomeres; G1/S Transition; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Lagging Strand Synthesis; Leading Strand Synthesis; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Mitotic G1 phase and G1/S transition; Pentose phosphate pathway; Phase I - Functionalization of compounds; Polymerase switching; Polymerase switching on the C-strand of the telomere; Processive synthesis on the lagging strand; Removal of the Flap Intermediate; S Phase; Synthesis of DNA; Telomere C-strand (Lagging Strand) Synthesis; Telomere C-strand synthesis initiation; Telomere Maintenance; Xenobiotics"}
{"pert_id":"BRD-K42095107","pert_iname":"daidzein","canonical_smiles":"Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O","inchi_key":"ZQSIJRDFPHDXIC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5281708","chembl_id":"CHEMBL8145","molregno":3281,"PubChem_ID":5281708,"DrugBank_ID":"DB13182","pref_name":"DAIDZEIN","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"daidzein","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"ESRRA; ESRRB; ESRRG; TRPC5","mergeTargets":"ESRRA; ESRRB; ESRRG; TRPC5","Ntar":4,"isLAD":false,"Target_pathway":"Axon guidance; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Ion channel transport; Metabolism; Metabolism of lipids; Mitochondrial biogenesis; Nervous system development; Netrin-1 signaling; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; Regulation of lipid metabolism by PPARalpha; Role of second messengers in netrin-1 signaling; Stimuli-sensing channels; TRP channels; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX2; Transport of small molecules"}
{"pert_id":"BRD-K83452553","pert_iname":"daminozide","canonical_smiles":"CN(C)NC(=O)CCC(=O)O","inchi_key":"NOQGZXFMHARMLW-UHFFFAOYSA-N","NameAliasMer":"daminozide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93325701","pert_iname":"damnacanthal","canonical_smiles":"COc1c(C=O)c(O)cc2C(=O)c3ccccc3C(=O)c12","inchi_key":"IPDMWUNUULAXLU-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2948","chembl_id":"CHEMBL212948","molregno":357508,"PubChem_ID":2948,"pref_name":"DAMNACANTHAL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"damnacanthal","MOAclue":"SRC inhibitor","mergeMOA":"SRC inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35589454","pert_iname":"danegaptide","canonical_smiles":"NCC(=O)N1C[C@@H](C[C@H]1C(O)=O)NC(=O)c1ccccc1","inchi_key":"BIZKIHUJGMSVFD-MNOVXSKESA-N","NameAliasMer":"danegaptide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17823458","pert_iname":"danoprevir","canonical_smiles":"CC(C)(C)OC(=O)N[C@H]1CCCCCC=C/[C@@H]2C[C@@]2(CNS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](CN2C1=O)OC(=O)N1Cc2cccc(F)c2C1","inchi_key":"NLLUOMDMSMVXKN-UIOHFMAFSA-N","is_touchstone":1,"pubchem_cid":"46931004","chembl_id":"CHEMBL1673210","molregno":1071101,"PubChem_ID":46931004,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"danoprevir","MOAclue":"HCV inhibitor","mergeMOA":"HCV inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10065684","pert_iname":"dantron","canonical_smiles":"Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12","inchi_key":"QBPFLULOKWLNNW-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2950","chembl_id":"CHEMBL53418","molregno":82895,"PubChem_ID":2950,"DrugBank_ID":"DB04816","pref_name":"DANTHRON","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"withdrawn_flag":1,"mechanism_of_action":"Retinoid X receptor alpha antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Danthron binds to the tetrameric RXRalpha\u0001-LBD and transformed the 9cRA-induced RXR\u0001alpha-LBD dimer to tetramer. It binds to RXRalpha\u0001-LBD with a stoichimetric ratio of 1:2.","NameAliasMer":"dantron","MOAclue":"Laxative","mergeMOA":"Laxative; Retinoid X receptor alpha antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61269089","pert_iname":"daphnetin","canonical_smiles":"Oc1ccc2ccc(=O)oc2c1O","inchi_key":"ATEFPOUAMCWAQS-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5280569","chembl_id":"CHEMBL244948","molregno":390097,"PubChem_ID":5280569,"pref_name":"DAPHNETIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"daphnetin","MOAclue":"Protein kinase inhibitor","mergeMOA":"Protein kinase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A68929948","pert_iname":"DAPT-GSI-IX","canonical_smiles":"CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC(C(=O)OC(C)(C)C)c2ccccc2","inchi_key":"DWJXYEABWRJFSP-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"DAPT-GSI-IX","MOAclue":"Gamma secretase inhibitor","mergeMOA":"Gamma secretase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35723520","pert_iname":"darinaparsin","canonical_smiles":"C[As](C)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O","inchi_key":"JGDXFQORBMPJGR-YUMQZZPRSA-N","is_touchstone":1,"pubchem_cid":"11683005","chembl_id":"CHEMBL3247378","molregno":1740002,"PubChem_ID":11683005,"DrugBank_ID":"DB06179","pref_name":"DARINAPARSIN","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-arsin","usan_stem_definition":"organoarsenic compounds","withdrawn_flag":0,"NameAliasMer":"darinaparsin","MOAclue":"Apoptosis stimulant","mergeMOA":"Apoptosis stimulant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02943813","pert_iname":"dasabuvir","canonical_smiles":"COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc(NS(C)(=O)=O)ccc2c1","inchi_key":"NBRBXGKOEOGLOI-UHFFFAOYSA-N","NameAliasMer":"dasabuvir","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79983625","pert_iname":"DC-45-A2","canonical_smiles":"COC(OC)[C@]12O[C@@H]3[C@H](O1)[C@@](O)(Oc1c3c(C)cc3c(OC)c4[C@@H](O)C[C@H](O)C(=O)c4c(O)c13)[C@@]21CO1","inchi_key":"CPBAGBXYUGCFGT-CBEGQXPNSA-N","is_touchstone":0,"pubchem_cid":"73707376","NameAliasMer":"DC-45-A2","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32526544","pert_iname":"DCEBIO","canonical_smiles":"CCn1c(=O)[nH]c2cc(Cl)c(Cl)cc12","inchi_key":"LKHRMULASXZCLG-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"656765","chembl_id":"CHEMBL1255655","molregno":704634,"PubChem_ID":656765,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DCEBIO","MOAclue":"Potassium channel activator","mergeMOA":"Potassium channel activator","t_gn_sym":"KCNN2; KCNN3; KCNN4","mergeTargets":"KCNN2; KCNN3; KCNN4","Ntar":3,"isLAD":false,"Target_pathway":"Acetylcholine inhibits contraction of outer hair cells; Ca2+ activated K+ channels; Neuronal System; Potassium Channels; Sensory Perception; Sensory processing of sound; Sensory processing of sound by outer hair cells of the cochlea"}
{"pert_id":"BRD-K80419150","pert_iname":"debrisoquin","canonical_smiles":"NC(=N)N1CCc2ccccc2C1","inchi_key":"JWPGJSVJDAJRLW-UHFFFAOYSA-N","NameAliasMer":"debrisoquin","t_gn_sym":"SLC6A2","mergeTargets":"SLC6A2","Ntar":1,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Na+/Cl- dependent neurotransmitter transporters; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-M09350392","pert_iname":"debrisoquine","canonical_smiles":"NC(=N)N1CCc2ccccc2C1.NC(=N)N1CCc2ccccc2C1","inchi_key":"KJZSRGHLQWPVCQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707358","NameAliasMer":"debrisoquine","t_gn_sym":"UGT1A1; UGT1A6","mergeTargets":"UGT1A1; UGT1A6","Ntar":2,"isLAD":false,"Target_pathway":"Biological oxidations; Defective UGT1A1 causes hyperbilirubinemia; Disease; Diseases of metabolism; Glucuronidation; Heme degradation; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of porphyrins; Phase II - Conjugation of compounds"}
{"pert_id":"BRD-K23623876","pert_iname":"decafluorobutane","canonical_smiles":"Fc1cccc(C=NN=Cc2cccc(F)c2)c1","inchi_key":"YYMCVDNIIFNDJK-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"9638","chembl_id":"CHEMBL2104979","molregno":1377249,"PubChem_ID":9638,"DrugBank_ID":"DB12821","pref_name":"PERFLUBUTANE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2005,"usan_stem":"perflu-","usan_stem_definition":"blood substitutes and/or diagnostics (perfluorochemicals)","withdrawn_flag":0,"NameAliasMer":"decafluorobutane","MOAclue":"Contrast agent","mergeMOA":"Contrast agent","t_gn_sym":"GRM5","mergeTargets":"GRM5","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K09821361","pert_iname":"deferoxamine-mesylate","canonical_smiles":"CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN","inchi_key":"UBQYURCVBFRUQT-UHFFFAOYSA-N","NameAliasMer":"deferoxamine-mesylate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A64125466","pert_iname":"dehydrocholate","canonical_smiles":"C[C@H](CCC(O)=O)[C@H]1CCC2C3C(CC(=O)[C@]12C)[C@@]1(C)CCC(=O)CC1CC3=O","inchi_key":"OHXPGWPVLFPUSM-NDGTYXLASA-N","is_touchstone":1,"pubchem_cid":"6674","chembl_id":"CHEMBL514446","molregno":515105,"PubChem_ID":6674,"DrugBank_ID":"DB11622","pref_name":"DEHYDROCHOLIC ACID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"indication_class":"Choleretic","withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Dehydrocholic acid is a synthetic bile acid, manufactured by the oxidation of cholic acid. It acts as a hydrocholeretic, increasing bile output to clear increased bile acid load.","NameAliasMer":"dehydrocholate","mergeMOA":"Unknown","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85833139","pert_iname":"dehydroepiandrosterone","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O","inchi_key":"FMGSKLZLMKYGDP-NPWKVKMJSA-N","NameAliasMer":"dehydroepiandrosterone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59325863","pert_iname":"delanzomib","canonical_smiles":"CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)-c1ccccc1)[C@@H](C)O)B(O)O","inchi_key":"SJFBTAPEPRWNKH-CCKFTAQKSA-N","NameAliasMer":"delanzomib","t_gn_sym":"PSMB5","mergeTargets":"PSMB5","Ntar":1,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Securin; APC/C:Cdc20 mediated degradation of mitotic proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AUF1 (hnRNP D0) binds and destabilizes mRNA; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; Antigen processing: Ubiquitination & Proteasome degradation; Apoptosis; Assembly of the pre-replicative complex; Asymmetric localization of PCP proteins; Autodegradation of Cdh1 by Cdh1:APC/C; Autodegradation of the E3 ubiquitin ligase COP1; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CDK-mediated phosphorylation and removal of Cdc6; CDT1 association with the CDC6:ORC:origin complex; CLEC7A (Dectin-1) signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Class I MHC mediated antigen processing & presentation; Cross-presentation of soluble exogenous antigens (endosomes); Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DNA Replication; DNA Replication Pre-Initiation; Dectin-1 mediated noncanonical NF-kB signaling; Defective CFTR causes cystic fibrosis; Degradation of AXIN; Degradation of DVL; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hh mutants abrogate ligand secretion; Hh mutants are degraded by ERAD; Host Interactions of HIV factors; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Intracellular signaling by second messengers; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK6/MAPK4 signaling; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of polyamines; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; NIK-->noncanonical NF-kB signaling; Neddylation; Negative regulation of NOTCH4 signaling; Nervous system development; Orc1 removal from chromatin; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PCP/CE pathway; PIP3 activates AKT signaling; PTEN Regulation; Post-translational protein modification; Programmed Cell Death; RAF/MAP kinase cascade; RNA Polymerase II Transcription; ROS sensing by NFE2L2; RUNX1 regulates transcription of genes involved in differentiation of HSCs; Regulation of APC/C activators between G1/S and early anaphase; Regulation of Apoptosis; Regulation of HMOX1 expression and activity; Regulation of PTEN stability and activity; Regulation of RAS by GAPs; Regulation of RUNX2 expression and activity; Regulation of RUNX3 expression and activity; Regulation of activated PAK-2p34 by proteasome mediated degradation; Regulation of expression of SLITs and ROBOs; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Regulation of ornithine decarboxylase (ODC); S Phase; SCF(Skp2)-mediated degradation of p27/p21; SCF-beta-TrCP mediated degradation of Emi1; Separation of Sister Chromatids; Signal Transduction; Signaling by Hedgehog; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by ROBO receptors; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Stabilization of p53; Switching of origins to a post-replicative state; Synthesis of DNA; TCF dependent signaling in response to WNT; TCR signaling; TNFR2 non-canonical NF-kB pathway; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transport of small molecules; UCH proteinases; Ub-specific processing proteases; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; Vif-mediated degradation of APOBEC3G; Vpu mediated degradation of CD4; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-A88282067","pert_iname":"delcorine","canonical_smiles":"CCN1C[C@]2(COC)CC[C@H](OC)[C@]3([C@@H]4C[C@H]5[C@H](OC)[C@@H]4[C@@]6(C[C@@H]5OC)OCO[C@]76[C@@H](O)[C@@H]32)C17","inchi_key":"XTLROSDJDZHIIK-YUXMBUEVSA-N","is_touchstone":1,"pubchem_cid":"441724","NameAliasMer":"delcorine","MOAclue":"Antiarrhythmic; Ganglionic blocker","mergeMOA":"Antiarrhythmic; Ganglionic blocker","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79107392","pert_iname":"delphinidin","canonical_smiles":"Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1","inchi_key":"JKHRCGUTYDNCLE-UHFFFAOYSA-O","NameAliasMer":"delphinidin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A34145622","pert_iname":"demeclocycline","canonical_smiles":"CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O","inchi_key":"JHOHXJYRVSLQCB-AMESULRKSA-N","is_touchstone":0,"pubchem_cid":"73707518","NameAliasMer":"demeclocycline","MOAclue":"Bacterial 30S ribosomal subunit inhibitor","mergeMOA":"Bacterial 30S ribosomal subunit inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A72130500","pert_iname":"demeclocycline","canonical_smiles":"CN(C)[C@H]1[C@@H]2C[C@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O","inchi_key":"JHOHXJYRVSLQCB-PPPLZNJBSA-N","is_touchstone":0,"pubchem_cid":"73707518","NameAliasMer":"demeclocycline","MOAclue":"Bacterial 30S ribosomal subunit inhibitor","mergeMOA":"Bacterial 30S ribosomal subunit inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A75368507","pert_iname":"demeclocycline","canonical_smiles":"CN(C)C1C2CC3C(O)c4c(Cl)ccc(O)c4C(=O)C3C(=O)C2(O)C(=O)C(C(N)=O)C1=O","inchi_key":"JHOHXJYRVSLQCB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707518","NameAliasMer":"demeclocycline","MOAclue":"Bacterial 30S ribosomal subunit inhibitor","mergeMOA":"Bacterial 30S ribosomal subunit inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37792168","pert_iname":"denbufylline","canonical_smiles":"CCCCn1c(=O)n(CCCC)c2ncn(CC(=O)C)c2c1=O","inchi_key":"HJPRDDKCXVCFOH-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2984","chembl_id":"CHEMBL277465","molregno":25395,"PubChem_ID":2984,"pref_name":"DENBUFYLLINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-fylline","usan_stem_definition":"theophylline derivatives","withdrawn_flag":0,"NameAliasMer":"denbufylline","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE4A; PDE4B; PDE4D","mergeTargets":"PDE4A; PDE4B; PDE4D","Ntar":3,"isLAD":false,"Target_pathway":"DARPP-32 events; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Opioid Signalling; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A58269583","pert_iname":"deoxyandirobin","canonical_smiles":"CC1(C)[C@H](O)C=C[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]3(C)OC(=O)CC12)c5ccoc5","inchi_key":"NCNXULVCMORARX-NYMFISLZSA-N","is_touchstone":0,"pubchem_cid":"6708516","chembl_id":"CHEMBL3039353","molregno":1592175,"PubChem_ID":6708516,"pref_name":"DEOXYANDIROBIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"deoxyandirobin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24556098","pert_iname":"deoxycorticosterone-acetate","canonical_smiles":"CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"VPGRYOFKCNULNK-ACXQXYJUSA-N","is_touchstone":1,"pubchem_cid":"5952","chembl_id":"CHEMBL1200542","molregno":674493,"PubChem_ID":5952,"DrugBank_ID":"DB06780","pref_name":"DESOXYCORTICOSTERONE ACETATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1939,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":0,"usan_stem":"-cort-; -ster-","usan_stem_definition":"cortisone derivatives; steroids (androgens, anabolics)","indication_class":"Adrenocortical Steroid (salt-regulating)","withdrawn_flag":0,"mechanism_of_action":"Mineralocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"deoxycorticosterone-acetate","mergeMOA":"Mineralocorticoid receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A75402480","pert_iname":"deoxycorticosterone-acetate","canonical_smiles":"CC(=O)OCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C","inchi_key":"VPGRYOFKCNULNK-CLIPTZFXSA-N","is_touchstone":1,"pubchem_cid":"5952","chembl_id":"CHEMBL1200542","molregno":674493,"PubChem_ID":5952,"DrugBank_ID":"DB06780","pref_name":"DESOXYCORTICOSTERONE ACETATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1939,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":0,"usan_stem":"-cort-; -ster-","usan_stem_definition":"cortisone derivatives; steroids (androgens, anabolics)","indication_class":"Adrenocortical Steroid (salt-regulating)","withdrawn_flag":0,"mechanism_of_action":"Mineralocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"deoxycorticosterone-acetate","mergeMOA":"Mineralocorticoid receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52015643","pert_iname":"deoxyrhapontin","canonical_smiles":"COc1ccc(C=Cc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1","inchi_key":"MFMQRDLLSRLUJY-YMQHIKHWSA-N","is_touchstone":0,"pubchem_cid":"5316606","chembl_id":"CHEMBL113536","molregno":182042,"PubChem_ID":5316606,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"deoxyrhapontin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94070024","pert_iname":"depomedrol","canonical_smiles":"C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14","inchi_key":"PLBHSZGDDKCEHR-OPDLNKLESA-N","is_touchstone":1,"pubchem_cid":"5877","chembl_id":"CHEMBL1364144","molregno":788028,"PubChem_ID":5877,"pref_name":"METHYLPREDNISOLONE ACETATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1959,"oral":0,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-pred-","usan_stem_definition":"prednisone and prednisolone derivatives","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"depomedrol","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07888107","pert_iname":"depudecin","canonical_smiles":"C[C@@H](O)[C@H]1O[C@H]1C=C[C@H]1O[C@H]1[C@H](O)C=C","inchi_key":"DLVJMFOLJOOWFS-JCQOUOGGSA-N","is_touchstone":1,"pubchem_cid":"10420710","NameAliasMer":"depudecin","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC1; HDAC2","mergeTargets":"HDAC1; HDAC2","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Metabolism of proteins; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K77685957","pert_iname":"dequalinium","canonical_smiles":"Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc12","inchi_key":"PCSWXVJAIHCTMO-UHFFFAOYSA-P","is_touchstone":0,"pubchem_cid":"2993","chembl_id":"CHEMBL333826","molregno":192290,"PubChem_ID":2993,"DrugBank_ID":"DB04209","pref_name":"DEQUALINIUM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-ium","usan_stem_definition":"quaternary ammonium derivatives","withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Dequalinium chloride (DQC) has a broad spectrum against gram-positive and -negative bacteria, yeasts, and protozoa. The antimicrobial activity of DQC is primarily based on their ability to increase cell permeability with subsequent loss of enzyme activity. The mechanism of action of DQC is based on the following actions: Adsorption on the cell surface and diffusion through the cell wall disturbing the cell permeability. Denaturation of proteins and discontinuation of synthesis in ribosomes. Loss of enzymatic activity. Precipitation of nucleic acid. Its multiple mode of action is thought to reduce the risk of resistance of pathogens.","NameAliasMer":"dequalinium","mergeMOA":"Unknown","t_gn_sym":"CNGA1; KCNMA1","mergeTargets":"CNGA1; KCNMA1","Ntar":2,"isLAD":false,"Target_pathway":"Acetylcholine inhibits contraction of outer hair cells; Activation of the phototransduction cascade; Ca2+ activated K+ channels; Hemostasis; Inactivation, recovery and regulation of the phototransduction cascade; Neuronal System; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; Potassium Channels; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; The phototransduction cascade; Visual phototransduction; cGMP effects"}
{"pert_id":"BRD-K52696183","pert_iname":"desmethylclomipramine","canonical_smiles":"CNCCCN1c2ccccc2CCc2ccc(Cl)cc12","inchi_key":"VPIXQGUBUKFLRF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"622606","NameAliasMer":"desmethylclomipramine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39462424","pert_iname":"dexchlorpheniramine","canonical_smiles":"CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1","inchi_key":"SOYKEARSMXGVTM-HNNXBMFYSA-N","is_touchstone":1,"pubchem_cid":"5281070","chembl_id":"CHEMBL1200927","molregno":674878,"PubChem_ID":5281070,"DrugBank_ID":"DB09555","pref_name":"DEXCHLORPHENIRAMINE MALEATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antihistaminic","withdrawn_flag":0,"mechanism_of_action":"Histamine H1 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dexchlorpheniramine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist; Histamine H1 receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44309363","pert_iname":"dexniguldipine","canonical_smiles":"COC(=O)C1=C(C)NC(C)=C([C@@H]1c1cccc(c1)[N+]([O-])=O)C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1","inchi_key":"SVJMLYUFVDMUHP-MGBGTMOVSA-N","NameAliasMer":"dexniguldipine","t_gn_sym":"ABCB1","mergeTargets":"ABCB1","Ntar":1,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Metabolism; Transport of small molecules"}
{"pert_id":"BRD-K06014311","pert_iname":"DH-97","canonical_smiles":"CCCCC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12","inchi_key":"HDOIPCLEKCEANF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"85787043","NameAliasMer":"DH-97","MOAclue":"Melatonin receptor antagonist","mergeMOA":"Melatonin receptor antagonist","t_gn_sym":"MTNR1B","mergeTargets":"MTNR1B","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K55890295","pert_iname":"diaminoquinazoline","canonical_smiles":"CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1","inchi_key":"WWBNWNFPDKAYDJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44818131","chembl_id":"CHEMBL569102","molregno":579852,"PubChem_ID":44818131,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"diaminoquinazoline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20697946","pert_iname":"diarylsulfonesulfonamide","canonical_smiles":"CCc1ccc(cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1","inchi_key":"IKXOJNAQUMCNNJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25147679","chembl_id":"CHEMBL474926","molregno":453670,"PubChem_ID":25147679,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"diarylsulfonesulfonamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48247567","pert_iname":"diatrizoic-acid","canonical_smiles":"CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I","inchi_key":"YVPYQUNUQOZFHG-UHFFFAOYSA-N","NameAliasMer":"diatrizoic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01555864","pert_iname":"dibenzoylmethane","canonical_smiles":"O=C(CC(=O)c1ccccc1)c2ccccc2","inchi_key":"NZZIMKJIVMHWJC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"8433","chembl_id":"CHEMBL371523","molregno":321183,"PubChem_ID":8433,"pref_name":"DIBENZOYLMETHANE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"dibenzoylmethane","MOAclue":"Antineoplastic","mergeMOA":"Antineoplastic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A06726973","pert_iname":"dibutyrylcyclic-gmp","canonical_smiles":"CCCC(=O)Nc1nc2n(cnc2c(=O)[nH]1)C3O[C@H]4COP(=O)(O)O[C@@H]4[C@@H]3OC(=O)CCC","inchi_key":"SWTMOFFYOXKQNN-UVQKOMKVSA-N","is_touchstone":1,"pubchem_cid":"6610337","NameAliasMer":"dibutyrylcyclic-gmp","MOAclue":"cGMP analog","mergeMOA":"cGMP analog","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13664374","pert_iname":"dichloroacetic-acid","canonical_smiles":"OC(=O)C(Cl)Cl","inchi_key":"JXTHNDFMNIQAHM-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6597","chembl_id":"CHEMBL13960","molregno":13366,"PubChem_ID":6597,"DrugBank_ID":"DB08809","pref_name":"DICHLOROACETIC ACID","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"dichloroacetic-acid","MOAclue":"Pyruvate dehydrogenase kinase inhibitor","mergeMOA":"Pyruvate dehydrogenase kinase inhibitor","t_gn_sym":"PDK1","mergeTargets":"PDK1","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; Regulation of pyruvate dehydrogenase (PDH) complex; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; The citric acid (TCA) cycle and respiratory electron transport"}
{"pert_id":"BRD-K24630133","pert_iname":"dichlorodiamine-platinum","canonical_smiles":"Cl[Pt++]Cl","inchi_key":"DLBNRDWREIUHLD-UHFFFAOYSA-L","NameAliasMer":"dichlorodiamine-platinum","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62326629","pert_iname":"dichlorophen","canonical_smiles":"Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O","inchi_key":"MDNWOSOZYLHTCG-UHFFFAOYSA-N","NameAliasMer":"dichlorophen","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23779958","pert_iname":"dichlorvos","canonical_smiles":"COP(=O)(OC)OC=C(Cl)Cl","inchi_key":"OEBRKCOSUFCWJD-UHFFFAOYSA-N","NameAliasMer":"dichlorvos","t_gn_sym":"BCHE; TF","mergeTargets":"BCHE; TF","Ntar":2,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Glycerophospholipid biosynthesis; Hemostasis; Iron uptake and transport; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; NGF-stimulated transcription; Neuronal System; Neurotransmitter clearance; Nuclear Events (kinase and transcription factor activation); Peptide hormone metabolism; Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transferrin endocytosis and recycling; Transmission across Chemical Synapses; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-A06426627","pert_iname":"diclazuril","canonical_smiles":"Clc1ccc(cc1)C(C#N)c1c(Cl)cc(cc1Cl)-n1ncc(=O)[nH]c1=O","inchi_key":"ZSZFUDFOPOMEET-UHFFFAOYSA-N","NameAliasMer":"diclazuril","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05673000","pert_iname":"dicloxacillin","canonical_smiles":"Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1c(Cl)cccc1Cl","inchi_key":"YFAGHNZHGGCZAX-JKIFEVAISA-N","is_touchstone":1,"pubchem_cid":"23667628","NameAliasMer":"dicloxacillin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29178788","pert_iname":"dictamnine","canonical_smiles":"COc1c2ccoc2nc3ccccc13","inchi_key":"WIONIXOBNMDJFJ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"68085","chembl_id":"CHEMBL22533","molregno":28294,"PubChem_ID":68085,"pref_name":"DICTAMNINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dictamnine","MOAclue":"Furoquinoline alkaloid","mergeMOA":"Furoquinoline alkaloid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81521265","pert_iname":"dicyclohexylurea","canonical_smiles":"O=C(NC1CCCCC1)NC2CCCCC2","inchi_key":"ADFXKUOMJKEIND-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4277","chembl_id":"CHEMBL1458","molregno":388708,"PubChem_ID":4277,"pref_name":"1,3-DICYCLOHEXYLUREA","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dicyclohexylurea","MOAclue":"Epoxide hydolase inhibitor","mergeMOA":"Epoxide hydolase inhibitor","t_gn_sym":"EPHX2","mergeTargets":"EPHX2","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Fatty acid metabolism; Metabolism; Metabolism of lipids; Peroxisomal protein import; Protein localization; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)"}
{"pert_id":"BRD-K84794093","pert_iname":"dideoxyadenosine","canonical_smiles":"Nc1ncnc2n(cnc12)[C@H]1CC[C@@H](CO)O1","inchi_key":"WVXRAFOPTSTNLL-NKWVEPMBSA-N","NameAliasMer":"dideoxyadenosine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A85777636","pert_iname":"dieldrin","canonical_smiles":"ClC1=C(Cl)C2(Cl)C3C4CC(C5OC54)C3C1(Cl)C2(Cl)Cl","inchi_key":"DFBKLUNHFCTMDC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3048","chembl_id":"CHEMBL44072","molregno":65416,"PubChem_ID":3048,"pref_name":"ENDRIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dieldrin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94080537","pert_iname":"diethyltoluamide","canonical_smiles":"CCN(CC)C(=O)c1cccc(C)c1","inchi_key":"MMOXZBCLCQITDF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4284","chembl_id":"CHEMBL1453317","molregno":877201,"PubChem_ID":4284,"DrugBank_ID":"DB11282","pref_name":"DIETHYLTOLUAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"indication_class":"Repellant, Arthropod","withdrawn_flag":0,"NameAliasMer":"diethyltoluamide","MOAclue":"DEET activator of fly antenna ionotropic receptor IR40a","mergeMOA":"DEET activator of fly antenna ionotropic receptor IR40a","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18518344","pert_iname":"digitoxigenin","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1","inchi_key":"XZTUSOXSLKTKJQ-CESUGQOBSA-N","is_touchstone":1,"pubchem_cid":"4369270","chembl_id":"CHEMBL1453","molregno":382846,"PubChem_ID":4369270,"DrugBank_ID":"DB04177","pref_name":"DIGITOXIGENIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"digitoxigenin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP12A; ATP1A1","mergeTargets":"ATP12A; ATP1A1","Ntar":2,"isLAD":false,"Target_pathway":"Cardiac conduction; Disease; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; SARS-CoV Infections; Transport of small molecules"}
{"pert_id":"BRD-K92923799","pert_iname":"digitoxigenin","canonical_smiles":"C[C@]12CC[C@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1","inchi_key":"XZTUSOXSLKTKJQ-BZQSHQAUSA-N","is_touchstone":1,"pubchem_cid":"4369270","chembl_id":"CHEMBL1453","molregno":382846,"PubChem_ID":4369270,"DrugBank_ID":"DB04177","pref_name":"DIGITOXIGENIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"digitoxigenin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP12A; ATP1A1","mergeTargets":"ATP12A; ATP1A1","Ntar":2,"isLAD":false,"Target_pathway":"Cardiac conduction; Disease; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; SARS-CoV Infections; Transport of small molecules"}
{"pert_id":"BRD-K18619710","pert_iname":"digoxigenin","canonical_smiles":"C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C1=CC(=O)OC1","inchi_key":"SHIBSTMRCDJXLN-KCZCNTNESA-N","is_touchstone":1,"pubchem_cid":"15478","chembl_id":"CHEMBL1153","molregno":182558,"PubChem_ID":15478,"DrugBank_ID":"DB03671","pref_name":"DIGOXIGENIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"digoxigenin","MOAclue":"Steroid","mergeMOA":"Steroid","t_gn_sym":"ATP1A1","mergeTargets":"ATP1A1","Ntar":1,"isLAD":false,"Target_pathway":"Cardiac conduction; Disease; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; SARS-CoV Infections; Transport of small molecules"}
{"pert_id":"BRD-K55113501","pert_iname":"digoxigenin","canonical_smiles":"C[C@@]12[C@H](CC[C@]1(O)[C@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C1=CC(=O)OC1","inchi_key":"SHIBSTMRCDJXLN-RMLBRMQSSA-N","is_touchstone":1,"pubchem_cid":"15478","chembl_id":"CHEMBL1153","molregno":182558,"PubChem_ID":15478,"DrugBank_ID":"DB03671","pref_name":"DIGOXIGENIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"digoxigenin","MOAclue":"Steroid","mergeMOA":"Steroid","t_gn_sym":"ATP1A1","mergeTargets":"ATP1A1","Ntar":1,"isLAD":false,"Target_pathway":"Cardiac conduction; Disease; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; SARS-CoV Infections; Transport of small molecules"}
{"pert_id":"BRD-K45882009","pert_iname":"dihydrocapsaicin","canonical_smiles":"COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O","inchi_key":"XJQPQKLURWNAAH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"107982","chembl_id":"CHEMBL311158","molregno":124942,"PubChem_ID":107982,"pref_name":"DIHYDROCAPSAICIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dihydrocapsaicin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A11483079","pert_iname":"dihydroobliquin","canonical_smiles":"CC(C)C1COc2cc3oc(=O)ccc3cc2O1","inchi_key":"IZXSTWMUJGTAMI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"dihydroobliquin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A91477472","pert_iname":"dihydroptaeroxylin","canonical_smiles":"CC1CCc2c(O)c3c(=O)cc(C)oc3cc2OC1","inchi_key":"XSGWRNKNCNDJLK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"612556","chembl_id":"CHEMBL3039136","molregno":1591956,"PubChem_ID":612556,"pref_name":"DIHYDROPTAEROXYLIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dihydroptaeroxylin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94412972","pert_iname":"dihydrorobustic-acid","canonical_smiles":"COc1ccc(cc1)c2c(O)c3c(OC)c4CCC(C)(C)Oc4cc3oc2=O","inchi_key":"WJMJXJYEGROEHH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"54686939","chembl_id":"CHEMBL1438224","molregno":862108,"PubChem_ID":54686939,"pref_name":"DIHYDROROBUSTIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dihydrorobustic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63945320","pert_iname":"dihydrosamidin","canonical_smiles":"CC(C)CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23","inchi_key":"ALKTVPFKDYZFGA-WOJBJXKFSA-N","is_touchstone":1,"pubchem_cid":"442128","chembl_id":"CHEMBL3039391","molregno":1592214,"PubChem_ID":442128,"pref_name":"DIHYDROSAMIDIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dihydrosamidin","MOAclue":"Phospholipase inhibitor; Nitric oxide production inhibitor; Platelet activating factor receptor antagonist","mergeMOA":"Phospholipase inhibitor; Nitric oxide production inhibitor; Platelet activating factor receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10974103","pert_iname":"diloxanide","canonical_smiles":"CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1","inchi_key":"BDYYDXJSHYEDGB-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"11367","chembl_id":"CHEMBL2103768","molregno":1376038,"PubChem_ID":11367,"DrugBank_ID":"DB08792","pref_name":"DILOXANIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-oxanide","usan_stem_definition":"antiparasitics (salicylanilide derivatives)","withdrawn_flag":0,"NameAliasMer":"diloxanide","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23541596","pert_iname":"dimaprit","canonical_smiles":"CN(C)CCCSC(N)=N","inchi_key":"OLHQOJYVQUNWPL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3077","chembl_id":"CHEMBL12344","molregno":10519,"PubChem_ID":3077,"pref_name":"DIMAPRIT","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dimaprit","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30126819","pert_iname":"dimesna","canonical_smiles":"OS(=O)(=O)CCSSCCS(O)(=O)=O","inchi_key":"BYUKOOOZTSTOOH-UHFFFAOYSA-N","NameAliasMer":"dimesna","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43687498","pert_iname":"dimethadione","canonical_smiles":"CC1(C)OC(=O)NC1=O","inchi_key":"JYJFNDQBESEHJQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3081","chembl_id":"CHEMBL1099","molregno":150913,"PubChem_ID":3081,"pref_name":"DIMETHADIONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1965,"indication_class":"Anticonvulsant","withdrawn_flag":0,"NameAliasMer":"dimethadione","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91960538","pert_iname":"dimethylnitrosamine","canonical_smiles":"CN(C)[N+][O-]","inchi_key":"UMFJAHHVKNCGLG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6124","chembl_id":"CHEMBL117311","molregno":190955,"PubChem_ID":6124,"pref_name":"N-NITROSODIMETHYLAMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dimethylnitrosamine","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K72728560","pert_iname":"dimetridazole","canonical_smiles":"Cc1ncc(n1C)[N+]([O-])=O","inchi_key":"IBXPYPUJPLLOIN-UHFFFAOYSA-N","NameAliasMer":"dimetridazole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A05581237","pert_iname":"dinorcitalopram-oxalate","canonical_smiles":"NCCCC1(OCc2cc(ccc12)[N+]#[C-])c1ccc(F)cc1","inchi_key":"MKBRBMQWWXUBRC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"22094944","NameAliasMer":"dinorcitalopram-oxalate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37723606","pert_iname":"dioscin","canonical_smiles":"C[C@@H]1[C@@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1","inchi_key":"VNONINPVFQTJOC-OXSREHLTSA-N","NameAliasMer":"dioscin","t_gn_sym":"CXCR2","mergeTargets":"CXCR2","Ntar":1,"isLAD":false,"Target_pathway":"Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Innate Immune System; Neutrophil degranulation; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K42978307","pert_iname":"dioxane","canonical_smiles":"C1COCCO1","inchi_key":"RYHBNJHYFVUHQT-UHFFFAOYSA-N","NameAliasMer":"dioxane","t_gn_sym":"ARF1; ARF3; ARF6; ARHGAP21; B4GALT1; CCL3; CLPP; EPN1; EPN2; FLNA; GSN; HDAC4; HLA-DRB1; IDE; IGFBP1; INS-IGF2; MIF; NGB; NPPB; OLR1; PLG; RHOA; RPA2; RPA3; RPS27A; S100A4; SCIN; SPAG9; TGFB3; TNFSF13B; ZMYND8","mergeTargets":"ARF1; ARF3; ARF6; ARHGAP21; B4GALT1; CCL3; CLPP; EPN1; EPN2; FLNA; GSN; HDAC4; HLA-DRB1; IDE; IGFBP1; INS-IGF2; MIF; NGB; NPPB; OLR1; PLG; RHOA; RPA2; RPA3; RPS27A; S100A4; SCIN; SPAG9; TGFB3; TNFSF13B; ZMYND8","Ntar":31,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; APC-Cdc20 mediated degradation of Nek2A; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of Securin; APC/C:Cdc20 mediated degradation of mitotic proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; ATF4 activates genes in response to endoplasmic reticulum  stress; AUF1 (hnRNP D0) binds and destabilizes mRNA; Activated NOTCH1 Transmits Signal to the Nucleus; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of Matrix Metalloproteinases; Activation of NF-kappaB in B cells; Activation of the mRNA upon binding of the cap-binding complex and eIFs, and subsequent binding to 43S; Activation of the pre-replicative complex; Adaptive Immune System; Aggrephagy; Alpha-protein kinase 1 signaling pathway; Amyloid fiber formation; Antigen processing-Cross presentation; Antigen processing: Ubiquitination & Proteasome degradation; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Asparagine N-linked glycosylation; Assembly Of The HIV Virion; Assembly of the pre-replicative complex; Asymmetric localization of PCP proteins; Autodegradation of Cdh1 by Cdh1:APC/C; Autodegradation of the E3 ubiquitin ligase COP1; Autophagy; Axon guidance; Axonal growth inhibition (RHOA activation); Axonal growth stimulation; Base Excision Repair; Beta-catenin independent WNT signaling; Budding and maturation of HIV virion; C-type lectin receptors (CLRs); CDC42 GTPase cycle; CDK-mediated phosphorylation and removal of Cdc6; CDT1 association with the CDC6:ORC:origin complex; CLEC7A (Dectin-1) signaling; COPI-dependent Golgi-to-ER retrograde traffic; COPI-mediated anterograde transport; Calnexin/calreticulin cycle; Cap-dependent Translation Initiation; Cargo recognition for clathrin-mediated endocytosis; Caspase-mediated cleavage of cytoskeletal proteins; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell junction organization; Cell surface interactions at the vascular wall; Cell-Cell communication; Cell-extracellular matrix interactions; Cellular Senescence; Cellular response to chemical stress; Cellular response to heat stress; Cellular response to hypoxia; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chemokine receptors bind chemokines; Chromosome Maintenance; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by NOTCH1 HD Domain Mutants; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Damage Bypass; DNA Damage Recognition in GG-NER; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; DNA strand elongation; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Defective B4GALT1 causes B4GALT1-CDG (CDG-2d); Defective CFTR causes cystic fibrosis; Degradation of AXIN; Degradation of DVL; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Degradation of the extracellular matrix; Deubiquitination; Developmental Biology; Disease; Diseases associated with N-glycosylation of proteins; Diseases associated with glycosaminoglycan metabolism; Diseases of carbohydrate metabolism; Diseases of glycosylation; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Dissolution of Fibrin Clot; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Downregulation of TGF-beta receptor signaling; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); Dual Incision in GG-NER; Dual incision in TC-NER; E3 ubiquitin ligases ubiquitinate target proteins; ECM proteoglycans; EGFR downregulation; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ER Quality Control Compartment (ERQC); ER to Golgi Anterograde Transport; ER-Phagosome pathway; ERBB2 Regulates Cell Motility; Elastic fibre formation; Endosomal Sorting Complex Required For Transport (ESCRT); Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; Extension of Telomeres; Extracellular matrix organization; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FCERI mediated NF-kB activation; FLT3 Signaling; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fanconi Anemia Pathway; Fc epsilon receptor (FCERI) signaling; Fertilization; Formation of Incision Complex in GG-NER; Formation of TC-NER Pre-Incision Complex; Formation of a pool of free 40S subunits; Formation of the ternary complex, and subsequently, the 43S complex; G alpha (12/13) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPCR ligand binding; GPVI-mediated activation cascade; GTP hydrolysis and joining of the 60S ribosomal subunit; Gap-filling DNA repair synthesis and ligation in GG-NER; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); Glycogen metabolism; Glycogen storage diseases; Glycogen synthesis; Glycosaminoglycan metabolism; Golgi Associated Vesicle Biogenesis; Golgi-to-ER retrograde transport; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); HIV Infection; HIV Life Cycle; HSF1 activation; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hemostasis; Hh mutants abrogate ligand secretion; Hh mutants are degraded by ERAD; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Host Interactions of HIV factors; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; ISG15 antiviral mechanism; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infection with Mycobacterium tuberculosis; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; InlA-mediated entry of Listeria monocytogenes into host cells; InlB-mediated entry of Listeria monocytogenes into host cell; Innate Immune System; Interaction With Cumulus Cells And The Zona Pellucida; Interferon Signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intra-Golgi traffic; Intracellular oxygen transport; Intracellular signaling by second messengers; Ion channel transport; Iron uptake and transport; Josephin domain DUBs; Keratan sulfate biosynthesis; Keratan sulfate/keratin metabolism; L13a-mediated translational silencing of Ceruloplasmin expression; Lactose synthesis; Lagging Strand Synthesis; Late Phase of HIV Life Cycle; Late endosomal microautophagy; Listeria monocytogenes entry into host cells; Lysosome Vesicle Biogenesis; M Phase; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK6/MAPK4 signaling; MET receptor recycling; MHC class II antigen presentation; Macroautophagy; Major pathway of rRNA processing in the nucleolus and cytosol; Maturation of protein E; Meiosis; Meiotic recombination; Membrane Trafficking; Membrane binding and targetting of GAG proteins; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of proteins; Metalloprotease DUBs; Mismatch Repair; Mismatch repair (MMR) directed by MSH2:MSH3 (MutSbeta); Mismatch repair (MMR) directed by MSH2:MSH6 (MutSalpha); Mitophagy; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Modulation by Mtb of host immune system; Molecules associated with elastic fibres; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myoclonic epilepsy of Lafora; Myogenesis; N-Glycan antennae elongation; N-glycan antennae elongation in the medial/trans-Golgi; N-glycan trimming in the ER and Calnexin/Calreticulin cycle; NF-kB is activated and signals survival; NIK-->noncanonical NF-kB signaling; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH2 Activation and Transmission of Signal to the Nucleus; NOTCH3 Activation and Transmission of Signal to the Nucleus; NRIF signals cell death from the nucleus; Neddylation; Nef Mediated CD4 Down-regulation; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of MAPK pathway; Negative regulation of MET activity; Negative regulation of NOTCH4 signaling; Negative regulators of DDX58/IFIH1 signaling; Nervous system development; Neutrophil degranulation; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); Notch-HLH transcription pathway; Nucleotide Excision Repair; OAS antiviral response; Oncogene Induced Senescence; Orc1 removal from chromatin; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PCNA-Dependent Long Patch Base Excision Repair; PCP/CE pathway; PD-1 signaling; PERK regulates gene expression; PI Metabolism; PI3K/AKT activation; PINK1-PRKN Mediated Mitophagy; PIP3 activates AKT signaling; PTEN Regulation; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Peptide chain elongation; Peptide ligand-binding receptors; Peroxisomal protein import; Pexophagy; Phospholipid metabolism; Phosphorylation of CD3 and TCR zeta chains; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Pre-NOTCH Expression and Processing; Pre-NOTCH Processing in Golgi; Presynaptic phase of homologous DNA pairing and strand exchange; Prevention of phagosomal-lysosomal fusion; Processing of DNA double-strand break ends; Processive synthesis on the C-strand of the telomere; Processive synthesis on the lagging strand; Programmed Cell Death; Protein localization; Protein ubiquitination; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate ROCKs; RHO GTPases Activate Rhotekin and Rhophilins; RHO GTPases activate CIT; RHO GTPases activate KTN1; RHO GTPases activate PAKs; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOD GTPase cycle; RHOF GTPase cycle; RHOG GTPase cycle; RHOJ GTPase cycle; RHOQ GTPase cycle; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; RND3 GTPase cycle; ROS sensing by NFE2L2; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; RUNX3 regulates p14-ARF; Rab regulation of trafficking; Recognition of DNA damage by PCNA-containing replication complex; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulated Necrosis; Regulation of APC/C activators between G1/S and early anaphase; Regulation of Apoptosis; Regulation of BACH1 activity; Regulation of FZD by ubiquitination; Regulation of HMOX1 expression and activity; Regulation of HSF1-mediated heat shock response; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN localization; Regulation of PTEN stability and activity; Regulation of RAS by GAPs; Regulation of RUNX2 expression and activity; Regulation of RUNX3 expression and activity; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of activated PAK-2p34 by proteasome mediated degradation; Regulation of expression of SLITs and ROBOs; Regulation of innate immune responses to cytosolic DNA; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Regulation of necroptotic cell death; Removal of the Flap Intermediate; Removal of the Flap Intermediate from the C-strand; Reproduction; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); Response of EIF2AK4 (GCN2) to amino acid deficiency; Response of Mtb to phagocytosis; Response to elevated platelet cytosolic Ca2+; Ribosomal scanning and start codon recognition; S Phase; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SCF-beta-TrCP mediated degradation of Emi1; SLIT2:ROBO1 increases RHOA activity; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; SRP-dependent cotranslational protein targeting to membrane; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Selective autophagy; Selenoamino acid metabolism; Selenocysteine synthesis; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Sensory processing of sound; Sensory processing of sound by outer hair cells of the cochlea; Separation of Sister Chromatids; Signal Transduction; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD Domain Mutants in Cancer; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH2; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGF; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Spry regulation of FGF signaling; Stabilization of p53; Stimuli-sensing channels; Suppression of phagosomal maturation; Switching of origins to a post-replicative state; Synthesis And Processing Of GAG, GAGPOL Polyproteins; Synthesis of DNA; Synthesis of PIPs at the Golgi membrane; Synthesis of PIPs at the plasma membrane; Synthesis of active ubiquitin: roles of E1 and E2 enzymes; TBC/RABGAPs; TCF dependent signaling in response to WNT; TCR signaling; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TICAM1, RIP1-mediated IKK complex recruitment; TICAM1,TRAF6-dependent induction of TAK1 complex; TICAM1-dependent activation of IRF3/IRF7; TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway; TNF signaling; TNFR2 non-canonical NF-kB pathway; TNFs bind their physiological receptors; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; Telomere C-strand (Lagging Strand) Synthesis; Telomere Maintenance; Termination of translesion DNA synthesis; The role of GTSE1 in G2/M progression after G2 checkpoint; The role of Nef in HIV-1 replication and disease pathogenesis; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Translation; Translation initiation complex formation; Translation of Structural Proteins; Translesion Synthesis by POLH; Translesion synthesis by POLI; Translesion synthesis by POLK; Translesion synthesis by REV1; Translesion synthesis by Y family DNA polymerases bypasses lesions on DNA template; Translocation of ZAP-70 to Immunological synapse; Transport of small molecules; Transport to the Golgi and subsequent modification; UCH proteinases; Ub-specific processing proteases; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; Unfolded Protein Response (UPR); VEGFA-VEGFR2 Pathway; Vesicle-mediated transport; Vif-mediated degradation of APOBEC3G; Viral mRNA Translation; Vpu mediated degradation of CD4; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR regulates axonogenesis; p75NTR signals via NF-kB; rRNA processing; rRNA processing in the nucleus and cytosol; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K22193694","pert_iname":"dioxybenzone","canonical_smiles":"COc1ccc(C(=O)c2ccccc2O)c(O)c1","inchi_key":"MEZZCSHVIGVWFI-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"8569","chembl_id":"CHEMBL1326877","molregno":750761,"PubChem_ID":8569,"DrugBank_ID":"DB11221","pref_name":"DIOXYBENZONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1965,"indication_class":"Ultraviolet Screen","withdrawn_flag":0,"NameAliasMer":"dioxybenzone","MOAclue":"Topical sunscreen agent","mergeMOA":"Topical sunscreen agent","t_gn_sym":"SHBG","mergeTargets":"SHBG","Ntar":1,"isLAD":false}
{"pert_id":"BRD-A30693873","pert_iname":"diperodon","canonical_smiles":"O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1","inchi_key":"YUGZHQHSNYIFLG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"10831","chembl_id":"CHEMBL338667","molregno":209571,"PubChem_ID":10831,"DrugBank_ID":"DB11513","pref_name":"DIPERODON","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"diperodon","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51730347","pert_iname":"diphencyprone","canonical_smiles":"O=c1c(c1-c1ccccc1)-c1ccccc1","inchi_key":"HCIBTBXNLVOFER-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"65057","chembl_id":"CHEMBL1373467","molregno":797351,"PubChem_ID":65057,"DrugBank_ID":"DB12173","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"diphencyprone","MOAclue":"Immunostimulant","mergeMOA":"Immunostimulant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82577285","pert_iname":"dipropyl-dopamine","canonical_smiles":"CCCN(CCC)CCc1ccc(O)c(O)c1","inchi_key":"LMYSNFBROWBKMB-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"dipropyl-dopamine","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47608922","pert_iname":"dipyrocetyl","canonical_smiles":"CC(=O)Oc1cccc(C(O)=O)c1OC(C)=O","inchi_key":"NYIZXMGNIUSNKL-UHFFFAOYSA-N","NameAliasMer":"dipyrocetyl","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52756523","pert_iname":"dirithromycin","canonical_smiles":"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O","inchi_key":"WLOHNSSYAXHWNR-DWIOZXRMSA-N","is_touchstone":0,"pubchem_cid":"6473883","chembl_id":"CHEMBL1237072","molregno":699423,"PubChem_ID":6473883,"DrugBank_ID":"DB00954","pref_name":"DIRITHROMYCIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1995,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1989,"availability_type":0,"usan_stem":"-mycin","usan_stem_definition":"antibiotics (Streptomyces strains)","withdrawn_flag":0,"mechanism_of_action":"Bacterial 70S ribosome inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dirithromycin","mergeMOA":"Bacterial 70S ribosome inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A30142024","pert_iname":"dithiothreitol","canonical_smiles":"OC(CS)C(O)CS","inchi_key":"VHJLVAABSRFDPM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"19001","chembl_id":"CHEMBL47903","molregno":70011,"PubChem_ID":19001,"pref_name":"DL-DITHIOTHREITOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dithiothreitol","t_gn_sym":"AXIN1; BRD2; BRD4; CAMK2A; CAMK2D; CASP8; CHKA; DAB2; DAPK2; DAPK3; DPY30; DSP; FASN; FSCN1; FXR1; GGA1; GSTO1; GSTZ1; HACL1; HRAS; HS6ST1; HSPA2; HSPA8; ILVBL; ING4; ISPD; KPNA2; MRE11A; MSRA; MYO6; NME2; OSBPL5; OSBPL8; OTC; PER2; PER3; PHLPP2; POLH; PPIB; PPIC; PUM1; PUM2; QARS; RABEP1; REL; RELA; RP11-196G11.1; SH3PXD2A; SH3PXD2B; STAMBP; STAMBPL1; TIRAP; TNPO3; TP53; TRPM7; TYK2; VKORC1","mergeTargets":"AXIN1; BRD2; BRD4; CAMK2A; CAMK2D; CASP8; CHKA; DAB2; DAPK2; DAPK3; DPY30; DSP; FASN; FSCN1; FXR1; GGA1; GSTO1; GSTZ1; HACL1; HRAS; HS6ST1; HSPA2; HSPA8; ILVBL; ING4; ISPD; KPNA2; MRE11A; MSRA; MYO6; NME2; OSBPL5; OSBPL8; OTC; PER2; PER3; PHLPP2; POLH; PPIB; PPIC; PUM1; PUM2; QARS; RABEP1; REL; RELA; RP11-196G11.1; SH3PXD2A; SH3PXD2B; STAMBP; STAMBPL1; TIRAP; TNPO3; TP53; TRPM7; TYK2; VKORC1","Ntar":57,"isLAD":false,"Target_pathway":"APC truncation mutants have impaired AXIN binding; AUF1 (hnRNP D0) binds and destabilizes mRNA; AXIN missense mutants destabilize the destruction complex; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through RAS; Activated NTRK3 signals through RAS; Activation of BH3-only proteins; Activation of NF-kappaB in B cells; Activation of NMDA receptors and postsynaptic events; Activation of NOXA and translocation to mitochondria; Activation of PUMA and translocation to mitochondria; Activation of RAS in B cells; Activation of gene expression by SREBF (SREBP); Activation, myristolyation of BID and translocation to mitochondria; Acyl chain remodelling of PS; Adaptive Immune System; Alpha-oxidation of phytanate; Amyloid fiber formation; Antigen processing-Cross presentation; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Assembly and cell surface presentation of NMDA receptors; Association of TriC/CCT with target proteins during biosynthesis; Attenuation phase; Autodegradation of the E3 ubiquitin ligase COP1; Autophagy; Axon guidance; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Biological oxidations; C-type lectin receptors (CLRs); CASP8 activity is inhibited; CD209 (DC-SIGN) signaling; CDC42 GTPase cycle; CHL1 interactions; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Cell surface interactions at the vascular wall; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; ChREBP activates metabolic gene expression; Chaperone Mediated Autophagy; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Collagen biosynthesis and modifying enzymes; Collagen formation; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; DNA Damage Bypass; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Defective RIPK1-mediated regulated necrosis; Degradation of AXIN; Degradation of beta-catenin by the destruction complex; Deletions in the AXIN genes in hepatocellular carcinoma result in elevated WNT signaling; Deubiquitination; Developmental Biology; Dimerization of procaspase-8; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPHB-mediated forward signaling; ER-Phagosome pathway; ESR-mediated signaling; Erythropoietin activates RAS; Estrogen-dependent gene expression; Estrogen-stimulated signaling through PRKCZ; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FLT3 Signaling; FLT3 signaling in disease; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; Factors involved in megakaryocyte development and platelet production; FasL/ CD95L signaling; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Fc epsilon receptor (FCERI) signaling; Formation of Senescence-Associated Heterochromatin Foci (SAHF); Formation of annular gap junctions; Formation of the cornified envelope; G alpha (i) signalling events; G alpha (q) signalling events; G-protein mediated events; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GABA synthesis, release, reuptake and degradation; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gap junction degradation; Gap junction trafficking; Gap junction trafficking and regulation; Gastrin-CREB signalling pathway via PKC and MAPK; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Glutathione conjugation; Glycerophospholipid biosynthesis; Glycosaminoglycan metabolism; Golgi Associated Vesicle Biogenesis; HATs acetylate histones; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HS-GAG biosynthesis; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; Heparan sulfate/heparin (HS-GAG) metabolism; Homology Directed Repair; IGF1R signaling cascade; IL-6-type cytokine receptor ligand interactions; IRAK4 deficiency (TLR2/4); IRS-mediated signalling; IRS-related events triggered by IGF1R; ISG15 antiviral mechanism; IkBA variant leads to EDA-ID; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Inflammasomes; Influenza Infection; Innate Immune System; Insulin receptor signalling cascade; Integration of energy metabolism; Interconversion of nucleotide di- and triphosphates; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Invadopodia formation; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Keratinization; L1CAM interactions; Late endosomal microautophagy; Leishmania infection; Lipophagy; Long-term potentiation; Loss of Function of TP53 in Cancer; Loss of function of TP53 in cancer due to loss of tetramerization ability; Lysosome Vesicle Biogenesis; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MET activates RAS signaling; Macroautophagy; Meiosis; Meiotic synapsis; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of nucleotides; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamin K; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metalloprotease DUBs; Methylation; Microbial modulation of RIPK1-mediated regulated necrosis; Mitochondrial protein import; Mitotic G2-G2/M phases; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 and NR1H3-mediated signaling; NS1 Mediated Effects on Host Pathways; Neddylation; Negative regulation of MAPK pathway; Negative regulation of NMDA receptor-mediated neuronal transmission; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Oncogenic MAPK signaling; Opioid Signalling; Other interleukin signaling; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PKMTs methylate histone lysines; PLC beta mediated events; PTEN Regulation; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Paradoxical activation of RAF signaling by kinase inactive BRAF; Peroxisomal lipid metabolism; Peroxisomal protein import; Phase 0 - rapid depolarisation; Phase II - Conjugation of compounds; Phenylalanine and tyrosine metabolism; Phospholipid metabolism; Post NMDA receptor activation events; Post-translational protein modification; Potential therapeutics for SARS; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Processing of Capped Intron-Containing Pre-mRNA; Programmed Cell Death; Protein folding; Protein localization; Protein methylation; Protein repair; Purinergic signaling in leishmaniasis infection; Pyroptosis; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RAS GTPase cycle mutants; RAS processing; RAS signaling downstream of NF1 loss-of-function variants; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOBTB2 GTPase cycle; RHOU GTPase cycle; RIP-mediated NFkB activation via ZBP1; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; RND1 GTPase cycle; RND3 GTPase cycle; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX3 regulates CDKN1A transcription; RUNX3 regulates p14-ARF; Rab regulation of trafficking; Ras activation upon Ca2+ influx through NMDA receptor; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulated Necrosis; Regulated proteolysis of p75NTR; Regulation by c-FLIP; Regulation of HSF1-mediated heat shock response; Regulation of IFNA signaling; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of RAS by GAPs; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression; Regulation of TP53 Expression and Degradation; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of necroptotic cell death; Regulation of pyruvate dehydrogenase (PDH) complex; Reproduction; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; SHC-related events triggered by IGF1R; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; SOS-mediated signalling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; SUMOylation of transcription factors; Selective autophagy; Senescence-Associated Secretory Phenotype (SASP); Sensing of DNA Double Strand Breaks; Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by CTNNB1 phospho-site mutants; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NOTCH; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Stabilization of p53; Stimuli-sensing channels; Synthesis of PC; Synthesis of PE; T41 mutants of beta-catenin aren't phosphorylated; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TBC/RABGAPs; TCF dependent signaling in response to WNT; TCR signaling; TLR3-mediated TICAM1-dependent programmed cell death; TNF signaling; TNFR1-induced proapoptotic signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAIL  signaling; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; TRP channels; Termination of translesion DNA synthesis; The NLRP3 inflammasome; The citric acid (TCA) cycle and respiratory electron transport; The role of GTSE1 in G2/M progression after G2 checkpoint; Tie2 Signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; Translesion Synthesis by POLH; Translesion synthesis by Y family DNA polymerases bypasses lesions on DNA template; Transmission across Chemical Synapses; Transport of small molecules; Truncations of AMER1 destabilize the destruction complex; Tyrosine catabolism; Ub-specific processing proteases; Unblocking of NMDA receptors, glutamate binding and activation; Urea cycle; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; Vitamin B5 (pantothenate) metabolism; Vitamin C (ascorbate) metabolism; ZBP1(DAI) mediated induction of type I IFNs; mRNA Splicing; mRNA Splicing - Major Pathway; p38MAPK events; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K33459542","pert_iname":"ditolylguanidine","canonical_smiles":"Cc1ccccc1NC(=N)Nc1ccccc1C","inchi_key":"OPNUROKCUBTKLF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"7333","chembl_id":"CHEMBL282433","molregno":24304,"PubChem_ID":7333,"pref_name":"DITOLYLGUANIDINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ditolylguanidine","MOAclue":"Sigma receptor agonist","mergeMOA":"Sigma receptor agonist","t_gn_sym":"GRIN1; GRIN2A; GRIN2B; SIGMAR1","mergeTargets":"GRIN1; GRIN2A; GRIN2B; SIGMAR1","Ntar":4,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; Disease; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Potential therapeutics for SARS; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; SARS-CoV Infections; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K95212245","pert_iname":"DM-161","canonical_smiles":"COc1ccc(COC[C@H](C)N2C[C@@H](C)[C@H](CN(C)S(=O)(=O)c3ccc(F)cc3)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C2=O)cc1","inchi_key":"NJCFHVZVQQXDMT-FBYVDAEASA-N","is_touchstone":0,"pubchem_cid":"49849909","chembl_id":"CHEMBL1898554","molregno":1239125,"PubChem_ID":49849909,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DM-161","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06180729","pert_iname":"DM-163","canonical_smiles":"COCCOC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","inchi_key":"MCHAAKXTOWCWGS-DUXAABNJSA-N","is_touchstone":0,"pubchem_cid":"49849932","chembl_id":"CHEMBL1905692","molregno":1246263,"PubChem_ID":49849932,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DM-163","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81592585","pert_iname":"DM-55-3","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"GEPQSEIVCGMSGO-DWAIMSSFSA-N","is_touchstone":0,"pubchem_cid":"44483977","chembl_id":"CHEMBL1891497","molregno":1232068,"PubChem_ID":44483977,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DM-55-3","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89274813","pert_iname":"DMP-543","canonical_smiles":"Fc1cc(CC2(Cc3ccnc(F)c3)c3ccccc3C(=O)c3ccccc23)ccn1","inchi_key":"MUJBUUDUXGDXLW-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"9887884","chembl_id":"CHEMBL343822","molregno":235761,"PubChem_ID":9887884,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DMP-543","MOAclue":"Acetylcholine release stimulant","mergeMOA":"Acetylcholine release stimulant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64400208","pert_iname":"DNQX","canonical_smiles":"[O-][N+](=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+]([O-])=O","inchi_key":"RWVIMCIPOAXUDG-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3899541","chembl_id":"CHEMBL155265","molregno":257425,"PubChem_ID":3899541,"DrugBank_ID":"DB03759","pref_name":"DNQX","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DNQX","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRIA1; GRIK1; GRIN1; GRIN2A; GRIN2B","mergeTargets":"GRIA1; GRIK1; GRIN1; GRIN2A; GRIN2B","Ntar":5,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of AMPA receptors; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of Na-permeable kainate receptors; Activation of kainate receptors upon glutamate binding; Asparagine N-linked glycosylation; Assembly and cell surface presentation of NMDA receptors; Axon guidance; COPII-mediated vesicle transport; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cargo concentration in the ER; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; ER to Golgi Anterograde Transport; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Ionotropic activity of kainate receptors; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Membrane Trafficking; Metabolism of proteins; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Post-translational protein modification; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport"}
{"pert_id":"BRD-K85266041","pert_iname":"DNQX","canonical_smiles":"Oc1nc2cc([N+](=O)[O-])c(cc2nc1O)[N+](=O)[O-]","inchi_key":"RWVIMCIPOAXUDG-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3899541","chembl_id":"CHEMBL155265","molregno":257425,"PubChem_ID":3899541,"DrugBank_ID":"DB03759","pref_name":"DNQX","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DNQX","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRIA1; GRIK1; GRIN1; GRIN2A; GRIN2B","mergeTargets":"GRIA1; GRIK1; GRIN1; GRIN2A; GRIN2B","Ntar":5,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of AMPA receptors; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of Na-permeable kainate receptors; Activation of kainate receptors upon glutamate binding; Asparagine N-linked glycosylation; Assembly and cell surface presentation of NMDA receptors; Axon guidance; COPII-mediated vesicle transport; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cargo concentration in the ER; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; ER to Golgi Anterograde Transport; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Ionotropic activity of kainate receptors; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Membrane Trafficking; Metabolism of proteins; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Post-translational protein modification; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport"}
{"pert_id":"BRD-K08290224","pert_iname":"docebenone","canonical_smiles":"CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O","inchi_key":"WDEABJKSGGRCQA-UHFFFAOYSA-N","NameAliasMer":"docebenone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39965020","pert_iname":"doconexent","canonical_smiles":"CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CCC(O)=O","inchi_key":"MBMBGCFOFBJSGT-KUBAVDMBSA-N","is_touchstone":1,"pubchem_cid":"445580","chembl_id":"CHEMBL367149","molregno":302932,"PubChem_ID":445580,"DrugBank_ID":"DB03756","pref_name":"DOCONEXENT","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"doconexent","MOAclue":"PPAR receptor agonist","mergeMOA":"PPAR receptor agonist","t_gn_sym":"FFAR1; PPARA; PPARG; RXRA; RXRB; RXRG; SREBF1","mergeTargets":"FFAR1; PPARA; PPARG; RXRA; RXRB; RXRG; SREBF1","Ntar":7,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; Endogenous sterols; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion; Fatty acid metabolism; Free fatty acid receptors; Free fatty acids regulate insulin secretion; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Incretin synthesis, secretion, and inactivation; Integration of energy metabolism; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Peptide hormone metabolism; Phase I - Functionalization of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of PTEN gene transcription; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP); The citric acid (TCA) cycle and respiratory electron transport; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K01624546","pert_iname":"docosatrienoic-acid","canonical_smiles":"CC/C=CC/C=CC/C=CCCCCCCCCCCCC(=O)O","inchi_key":"WBBQTNCISCKUMU-PDBXOOCHSA-N","is_touchstone":1,"pubchem_cid":"5312557","chembl_id":"CHEMBL1514851","molregno":938735,"PubChem_ID":5312557,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"docosatrienoic-acid","MOAclue":"LTB4 inhibitor","mergeMOA":"LTB4 inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A64553394","pert_iname":"DPI-201106","canonical_smiles":"OC(COc1cccc2[nH]c(cc12)C#N)CN1CCN(CC1)C(c1ccccc1)c1ccccc1","inchi_key":"BYBYHCOEAFHGJL-UHFFFAOYSA-N","NameAliasMer":"DPI-201106","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94920105","pert_iname":"DR-2313","canonical_smiles":"Cc1nc(=O)c2CSCCc2[nH]1","inchi_key":"HRYKZAKEAVZGJD-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"135522417","chembl_id":"CHEMBL483348","molregno":520178,"PubChem_ID":135522417,"DrugBank_ID":"DB07677","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DR-2313","MOAclue":"PARP inhibitor","mergeMOA":"PARP inhibitor","t_gn_sym":"PARP1; PARP3","mergeTargets":"PARP1; PARP3","Ntar":2,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Disease; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Metabolism of proteins; Nucleotide Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Post-translational protein modification; RNA Polymerase II Transcription; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; vRNA Synthesis"}
{"pert_id":"BRD-A22267103","pert_iname":"drofenine","canonical_smiles":"CCN(CC)CCOC(=O)C(C1CCCCC1)c1ccccc1","inchi_key":"AGJBLWCLQCKRJP-UHFFFAOYSA-N","NameAliasMer":"drofenine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05524748","pert_iname":"dronedarone","canonical_smiles":"CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(CCCC)oc2ccc(NS(C)(=O)=O)cc12","inchi_key":"ZQTNQVWKHCQYLQ-UHFFFAOYSA-N","NameAliasMer":"dronedarone","t_gn_sym":"ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; KCNA5; KCNH2; KCNK2; SCN1A","mergeTargets":"ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; KCNA5; KCNH2; KCNK2; SCN1A","Ntar":17,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Disease; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Interaction between L1 and Ankyrins; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase 3 - rapid repolarisation; Phase 4 - resting membrane potential; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Potassium Channels; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by GPCR; Surfactant metabolism; TWIK related potassium channel (TREK); Tandem pore domain potassium channels; Transmission across Chemical Synapses; Voltage gated Potassium channels"}
{"pert_id":"BRD-A29349577","pert_iname":"dropropizine","canonical_smiles":"OCC(O)CN1CCN(CC1)c1ccccc1","inchi_key":"PTVWPYVOOKLBCG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3169","chembl_id":"CHEMBL151445","molregno":248988,"PubChem_ID":3169,"DrugBank_ID":"DB13785","pref_name":"DROPROPIZINE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"dropropizine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14658796","pert_iname":"drotaverine","canonical_smiles":"CCOc1ccc(C=C2NCCc3cc(OCC)c(OCC)cc23)cc1OCC","inchi_key":"OMFNSKIUKYOYRG-DEDYPNTBSA-N","NameAliasMer":"drotaverine","t_gn_sym":"CACNA1C; PDE4A","mergeTargets":"CACNA1C; PDE4A","Ntar":2,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; DARPP-32 events; Developmental Biology; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Opioid Signalling; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A99571536","pert_iname":"dubinidine","canonical_smiles":"COc1c2CC(Oc2nc3ccccc13)C(C)(O)CO","inchi_key":"NETGEQWGGLFVRL-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"442897","chembl_id":"CHEMBL1255737","molregno":704717,"PubChem_ID":442897,"pref_name":"DUBINIDINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dubinidine","MOAclue":"Anti-epileptic","mergeMOA":"Anti-epileptic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72161580","pert_iname":"DY-44","canonical_smiles":"C[C@@H]1ON([C@@H]([C@H]1C(=O)O)c2ccccc2)c3ccccc3","inchi_key":"ZVISIOHMFLGRAA-VBNZEHGJSA-N","is_touchstone":0,"pubchem_cid":"23919667","NameAliasMer":"DY-44","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72259270","pert_iname":"dyclonine","canonical_smiles":"CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1","inchi_key":"BZEWSEKUUPWQDQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3180","chembl_id":"CHEMBL1201217","molregno":675168,"PubChem_ID":3180,"DrugBank_ID":"DB00645","pref_name":"DYCLONINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Anesthetic (topical)","withdrawn_flag":0,"NameAliasMer":"dyclonine","t_gn_sym":"SCN10A; SCN5A","mergeTargets":"SCN10A; SCN5A","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-K50564936","pert_iname":"E-2012","canonical_smiles":"COc1cc(ccc1-n1cnc(C)c1)C=C1/CCCN([C@@H](C)c2ccc(F)cc2)C1=O","inchi_key":"PUOAETJYKQITMO-LANLRWRYSA-N","NameAliasMer":"E-2012","t_gn_sym":"APH1A; PSENEN","mergeTargets":"APH1A; PSENEN","Ntar":2,"isLAD":false,"Target_pathway":"Activated NOTCH1 Transmits Signal to the Nucleus; Amyloid fiber formation; Axon guidance; Cell death signalling via NRAGE, NRIF and NADE; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Death Receptor Signalling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; Metabolism of proteins; NOTCH2 Activation and Transmission of Signal to the Nucleus; NOTCH3 Activation and Transmission of Signal to the Nucleus; NOTCH4 Activation and Transmission of Signal to the Nucleus; NRIF signals cell death from the nucleus; Nervous system development; Noncanonical activation of NOTCH3; Nuclear signaling by ERBB4; Regulated proteolysis of p75NTR; Signal Transduction; Signaling by ERBB4; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH2; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by Receptor Tyrosine Kinases; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K05444225","pert_iname":"E-7449","canonical_smiles":"O=c1[nH][nH]c2nc(CN3Cc4ccccc4C3)nc3cccc1c23","inchi_key":"JLFSBHQQXIAQEC-UHFFFAOYSA-N","NameAliasMer":"E-7449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29359156","pert_iname":"ebselen","canonical_smiles":"O=c1n([se]c2ccccc12)-c1ccccc1","inchi_key":"DYEFUKCXAQOFHX-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3194","chembl_id":"CHEMBL51085","molregno":75507,"PubChem_ID":3194,"DrugBank_ID":"DB12610","pref_name":"EBSELEN","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"ebselen","MOAclue":"H+/K+-ATPase inhibitor; Cyclooxygenase inhibitor; Glutathione peroxidase agonist; Nitric oxide synthase inhibitor","mergeMOA":"H+/K+-ATPase inhibitor; Cyclooxygenase inhibitor; Glutathione peroxidase agonist; Nitric oxide synthase inhibitor","t_gn_sym":"ALB; EPHX2; LTB4R; NOX3","mergeTargets":"ALB; EPHX2; LTB4R; NOX3","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytoprotection by HMOX1; Eicosanoid ligand-binding receptors; Fatty acid metabolism; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; HDL remodeling; Heme biosynthesis; Heme degradation; Hemostasis; Leukotriene receptors; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Peroxisomal protein import; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Protein localization; RAC1 GTPase cycle; RAC3 GTPase cycle; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Scavenging of heme from plasma; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K03353589","pert_iname":"ecabet","canonical_smiles":"CC(C)c1cc2CC[C@H]3[C@@](C)(CCC[C@]3(C)c2cc1S(O)(=O)=O)C(O)=O","inchi_key":"IWCWQNVIUXZOMJ-MISYRCLQSA-N","NameAliasMer":"ecabet","t_gn_sym":"NOXO1","mergeTargets":"NOXO1","Ntar":1,"isLAD":false,"Target_pathway":"CDC42 GTPase cycle; Disease; Infectious disease; Killing mechanisms; Leishmania infection; RAC1 GTPase cycle; RAC3 GTPase cycle; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; WNT5:FZD7-mediated leishmania damping"}
{"pert_id":"BRD-A51820102","pert_iname":"econazole","canonical_smiles":"Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1","inchi_key":"LEZWWPYKPKIXLL-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3198","chembl_id":"CHEMBL808","molregno":52874,"PubChem_ID":3198,"DrugBank_ID":"DB01127","pref_name":"ECONAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1972,"availability_type":1,"usan_stem":"-conazole","usan_stem_definition":"systemic antifungals (miconazole type)","indication_class":"Antifungal","withdrawn_flag":0,"NameAliasMer":"econazole","MOAclue":"Bacterial cell wall synthesis inhibitor; Lanosterol demethylase inhibitor; Sterol demethylase inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor; Lanosterol demethylase inhibitor; Sterol demethylase inhibitor","t_gn_sym":"CYP51A1; NPY1R; NPY2R; NR1I2; TRPM2; TRPV5","mergeTargets":"CYP51A1; NPY1R; NPY2R; NR1I2; TRPM2; TRPV5","Ntar":6,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Biological oxidations; Cholesterol biosynthesis; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Ion channel transport; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nervous system development; Neutrophil degranulation; Nuclear Receptor transcription pathway; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of cholesterol biosynthesis by SREBP (SREBF); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K35458079","pert_iname":"edaravone","canonical_smiles":"CC1=NN(C(=O)C1)c1ccccc1","inchi_key":"QELUYTUMUWHWMC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4021","chembl_id":"CHEMBL290916","molregno":60371,"PubChem_ID":4021,"DrugBank_ID":"DB12243","pref_name":"EDARAVONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2017,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2015,"availability_type":1,"withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"edaravone","MOAclue":"Nootropic agent","mergeMOA":"Nootropic agent; Unknown","t_gn_sym":"BCL2","mergeTargets":"BCL2","Ntar":1,"isLAD":false,"Target_pathway":"Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cytokine Signaling in Immune system; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; The NLRP1 inflammasome"}
{"pert_id":"BRD-K86892782","pert_iname":"edoxudine","canonical_smiles":"CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O","inchi_key":"XACKNLSZYYIACO-DJLDLDEBSA-N","NameAliasMer":"edoxudine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37355418","pert_iname":"efaproxiral","canonical_smiles":"Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(O)=O)cc2)c1","inchi_key":"BNFRJXLZYUTIII-UHFFFAOYSA-N","NameAliasMer":"efaproxiral","t_gn_sym":"HBA1; HBA2; HBB","mergeTargets":"HBA1; HBA2; HBB","Ntar":3,"isLAD":false,"Target_pathway":"Autophagy; Binding and Uptake of Ligands by Scavenger Receptors; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Cytoprotection by HMOX1; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Factors involved in megakaryocyte development and platelet production; Heme signaling; Hemostasis; Immune System; Innate Immune System; Late endosomal microautophagy; Neutrophil degranulation; O2/CO2 exchange in erythrocytes; Scavenging of heme from plasma; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-A10739734","pert_iname":"efaroxan","canonical_smiles":"CCC1(Cc2ccccc2O1)C1=NCCN1","inchi_key":"RATZLMXRALDSJW-UHFFFAOYSA-N","NameAliasMer":"efaroxan","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80325895","pert_iname":"eicosadienoic-acid","canonical_smiles":"CCCCC/C=CC/C=CCCCCCCCCCC(=O)O","inchi_key":"XSXIVVZCUAHUJO-HZJYTTRNSA-N","is_touchstone":1,"pubchem_cid":"6439848","chembl_id":"CHEMBL464983","molregno":503631,"PubChem_ID":6439848,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"eicosadienoic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63913457","pert_iname":"eicosatrienoic-acid","canonical_smiles":"CC/C=CC/C=CC/C=CCCCCCCCCCC(=O)O","inchi_key":"AHANXAKGNAKFSK-PDBXOOCHSA-N","is_touchstone":1,"pubchem_cid":"6506063","NameAliasMer":"eicosatrienoic-acid","MOAclue":"Vasodilator","mergeMOA":"Vasodilator","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54472332","pert_iname":"elvitegravir","canonical_smiles":"COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C","inchi_key":"JUZYLCPPVHEVSV-LJQANCHMSA-N","is_touchstone":1,"pubchem_cid":"5277135","chembl_id":"CHEMBL204656","molregno":340684,"PubChem_ID":5277135,"DrugBank_ID":"DB09101","pref_name":"ELVITEGRAVIR","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2012,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2007,"availability_type":1,"usan_stem":"-vir","usan_stem_definition":"antivirals: integrase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Human immunodeficiency virus type 1 integrase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"HIV-1 integrase strand transfer inhibitor","NameAliasMer":"elvitegravir","MOAclue":"HIV integrase inhibitor","mergeMOA":"HIV integrase inhibitor; Human immunodeficiency virus type 1 integrase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89271983","pert_iname":"EMD-41000","canonical_smiles":"COc1cc(SC)ccc1c2nc3ccncc3[nH]2","inchi_key":"DNCRQPWXCICAHX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"135179","NameAliasMer":"EMD-41000","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A65248799","pert_iname":"EMD-53998","canonical_smiles":"COc1ccc(cc1OC)C(=O)N1CCCc2cc(ccc12)C1=NNC(=O)SC1C","inchi_key":"IZLRMTJLQCLMKF-UHFFFAOYSA-N","NameAliasMer":"EMD-53998","t_gn_sym":"TNNC1","mergeTargets":"TNNC1","Ntar":1,"isLAD":false,"Target_pathway":"Muscle contraction; Striated Muscle Contraction"}
{"pert_id":"BRD-K50234570","pert_iname":"EMF-bca1-16","canonical_smiles":"[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2cccc(NC(=O)c3cc(ccc3Cl)[N+](=O)[O-])n2","inchi_key":"CQUNMROLUJQCJW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4183496","chembl_id":"CHEMBL1552929","molregno":976813,"PubChem_ID":4183496,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EMF-bca1-16","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68437527","pert_iname":"EMF-BCA1-60","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C1=O","inchi_key":"NPOUMSIYVDQJDX-DGIFUFQNSA-N","is_touchstone":1,"pubchem_cid":"44492462","chembl_id":"CHEMBL1898994","molregno":1239565,"PubChem_ID":44492462,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EMF-BCA1-60","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01712134","pert_iname":"EMF-csc-9","canonical_smiles":"Cc1ccccc1NCC(=O)NN=Cc1ccc[nH]1","inchi_key":"AJAXJLBXNVVFNT-RQZCQDPDSA-N","is_touchstone":0,"pubchem_cid":"6537698","NameAliasMer":"EMF-csc-9","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A97833537","pert_iname":"EMF-sumo1-1","canonical_smiles":"Fc1ccccc1C(=O)N2CC(=O)Nc3ccc(Cl)cc3C2c4ccccc4","inchi_key":"JVDNHGVLKRELPZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4084010","chembl_id":"CHEMBL1578836","molregno":1002720,"PubChem_ID":4084010,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EMF-sumo1-1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A80788753","pert_iname":"EMF-sumo1-10","canonical_smiles":"CCCCC(O)(C(CN1CCOCC1)c2ccc(Cl)cc2)c3ccc(F)cc3","inchi_key":"BTGJJKUUMGGZNO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24761501","chembl_id":"CHEMBL1390757","molregno":814641,"PubChem_ID":24761501,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EMF-sumo1-10","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A77467113","pert_iname":"EMF-sumo1-11","canonical_smiles":"Fc1ccc(cc1)C(=O)C(CN2CCOCC2)c3ccccc3","inchi_key":"HKPDBQHHTHILOX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"659031","chembl_id":"CHEMBL1616295","molregno":1039246,"PubChem_ID":659031,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EMF-sumo1-11","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02421873","pert_iname":"EMF-sumo1-12","canonical_smiles":"[O-][N+](=O)c1ccc(o1)C(=O)OCc2nnc(o2)c3ccccc3","inchi_key":"NENLILZNTFFZKS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2630179","chembl_id":"CHEMBL1610068","molregno":1033952,"PubChem_ID":2630179,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EMF-sumo1-12","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A93893742","pert_iname":"EMF-sumo1-2","canonical_smiles":"[O-][N+](=O)c1cc(ccc1S(=O)CC(=O)Oc2ccc(Cl)cc2)C(F)(F)F","inchi_key":"QYOVKDKSKVPVHI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2203170","chembl_id":"CHEMBL1420129","molregno":844013,"PubChem_ID":2203170,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EMF-sumo1-2","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94018295","pert_iname":"EMF-sumo1-3","canonical_smiles":"Cn1c(SCC(=O)NN=Cc2ccc(s2)[N+](=O)[O-])nnc1c3ccc(Cl)cc3","inchi_key":"HSXDVXSIMYPYTJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6867256","chembl_id":"CHEMBL2004056","molregno":1325347,"PubChem_ID":6867256,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EMF-sumo1-3","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A83124583","pert_iname":"EMF-sumo1-39","canonical_smiles":"Fc1cccc(c1)C(=O)C(CN1CCOCC1)c1ccccc1","inchi_key":"OBWBFKKSRSLTHA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"51003694","NameAliasMer":"EMF-sumo1-39","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17343332","pert_iname":"EMF-sumo1-4","canonical_smiles":"Oc1c(Br)cc(Br)cc1C=NN2CCN(Cc3ccccc3)CC2","inchi_key":"GDLYESHVJHYNEC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5535958","NameAliasMer":"EMF-sumo1-4","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14232336","pert_iname":"EMF-sumo1-5","canonical_smiles":"Cc1c(N=Cc2cc(Br)cc(Br)c2O)cccc1C(=O)O","inchi_key":"ARODOYFAWYMBKK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5874798","NameAliasMer":"EMF-sumo1-5","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A61666925","pert_iname":"EMF-sumo1-6","canonical_smiles":"NC(=O)C1CCN(CC1)C2CC(=O)N(C2=O)c3ccc(F)c(Cl)c3","inchi_key":"UMMYLBGDOPRQOH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2951172","chembl_id":"CHEMBL1607597","molregno":1031481,"PubChem_ID":2951172,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EMF-sumo1-6","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49181186","pert_iname":"EMF-sumo1-7","canonical_smiles":"Fc1cc(F)c(c(F)c1Cl)S(=O)(=O)NNC(=O)C2(CC3CC4CC(C3)C2)C4","inchi_key":"IMAHIZOAEFWBHO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3550807","chembl_id":"CHEMBL1794251","molregno":1157882,"PubChem_ID":3550807,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EMF-sumo1-7","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38324426","pert_iname":"EMF-sumo1-8","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)NC2CCCCCCC2","inchi_key":"YXSWGHDOGYIRBI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"260972","chembl_id":"CHEMBL1486193","molregno":910077,"PubChem_ID":260972,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EMF-sumo1-8","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A02198599","pert_iname":"EMF-sumo1-9","canonical_smiles":"CC1CC(C)(C)N2C(=O)C3(Nc4ccccc4S3)c5cccc1c25","inchi_key":"BFQJGJYTDOYXDQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4898145","chembl_id":"CHEMBL1574387","molregno":998271,"PubChem_ID":4898145,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EMF-sumo1-9","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94841585","pert_iname":"emodic-acid","canonical_smiles":"OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1","inchi_key":"ZJXVNNSMRGTDBI-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"361510","chembl_id":"CHEMBL290914","molregno":60655,"PubChem_ID":361510,"pref_name":"EMODIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"emodic-acid","MOAclue":"Laxative","mergeMOA":"Laxative","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61452026","pert_iname":"emtricitabine","canonical_smiles":"Nc1nc(=O)n(cc1F)[C@@H]1CS[C@H](CO)O1","inchi_key":"XQSPYNMVSIKCOC-NTSWFWBYSA-N","NameAliasMer":"emtricitabine","t_gn_sym":"DCK","mergeTargets":"DCK","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of nucleotides; Nucleotide salvage; Purine salvage; Pyrimidine salvage"}
{"pert_id":"BRD-K54728231","pert_iname":"endecaphyllin-x","canonical_smiles":"O[C@@H]1O[C@H](COC(=O)CC[N+](=O)[O-])[C@@H](OC(=O)CC[N+](=O)[O-])[C@H](OC(=O)CC[N+](=O)[O-])[C@H]1OC(=O)CC[N+](=O)[O-]","inchi_key":"JMPKPWBLQUWFHQ-LUAGPVBASA-N","is_touchstone":0,"pubchem_cid":"6710740","chembl_id":"CHEMBL3039295","molregno":1592117,"PubChem_ID":6710740,"pref_name":"ENDECAPHYLLIN X","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"endecaphyllin-x","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17219111","pert_iname":"enevalproate","canonical_smiles":"CCCC(=C/CC)C(O)=O","inchi_key":"ZKNJEOBYOLUGKJ-FNORWQNLSA-N","is_touchstone":0,"pubchem_cid":"6437068","chembl_id":"CHEMBL117487","molregno":188752,"PubChem_ID":6437068,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"enevalproate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78113049","pert_iname":"enoxacin","canonical_smiles":"CCn1cc(C(O)=O)c(=O)c2cc(F)c(nc12)N1CCNCC1","inchi_key":"IDYZIJYBMGIQMJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3229","NameAliasMer":"enoxacin","t_gn_sym":"TOP2A","mergeTargets":"TOP2A","Ntar":1,"isLAD":true,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K76534306","pert_iname":"enrofloxacin","canonical_smiles":"CCN1CCN(CC1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1","inchi_key":"SPFYMRJSYKOXGV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"71188","NameAliasMer":"enrofloxacin","MOAclue":"Bacterial DNA gyrase inhibitor","mergeMOA":"Bacterial DNA gyrase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08206212","pert_iname":"entecavir","canonical_smiles":"Nc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)C3=C)c2[nH]1","inchi_key":"QDGZDCVAUDNJFG-FXQIFTODSA-N","is_touchstone":1,"pubchem_cid":"153941","NameAliasMer":"entecavir","MOAclue":"Reverse transcriptase inhibitor; DNA replication inhibitor","mergeMOA":"Reverse transcriptase inhibitor; DNA replication inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47554101","pert_iname":"eperezolid","canonical_smiles":"CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCN(CC2)C(=O)CO)c(F)c1","inchi_key":"SIMWTRCFFSTNMG-AWEZNQCLSA-N","NameAliasMer":"eperezolid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A13982089","pert_iname":"ephedrine","canonical_smiles":"C[N+](C)(C)CC(O)c1ccc(O)c(O)c1","inchi_key":"KOCLPWNIIAMDIN-UHFFFAOYSA-O","is_touchstone":0,"pubchem_cid":"414684","chembl_id":"CHEMBL1179051","molregno":653001,"PubChem_ID":414684,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ephedrine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ACHE; ADRA1A; ADRB2; ATF1; IL2; NFATC1; SLC18A2; SLC6A2; TNF","mergeTargets":"ACHE; ADRA1A; ADRB2; ATF1; IL2; NFATC1; SLC18A2; SLC6A2; TNF","Ntar":9,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adaptive Immune System; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB phosphorylation; Ca2+ pathway; Calcineurin activates NFAT; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Death Receptor Signalling; Defective SLC6A2 causes orthostatic intolerance (OI); Deubiquitination; Developmental Biology; Disease; Disorders of transmembrane transporters; Dopamine Neurotransmitter Release Cycle; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated Ca+2 mobilization; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Immune System; Infectious disease; Innate Immune System; Interleukin receptor SHC signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-stimulated transcription; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Nuclear Events (kinase and transcription factor activation); Peptide hormone metabolism; Phospholipid metabolism; Post-translational protein modification; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs); Regulation of TNFR1 signaling; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX1; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A98431941","pert_iname":"ephedrine","canonical_smiles":"CNC(C)[C@H](O)c1ccccc1","inchi_key":"KWGRBVOPPLSCSI-HTLJXXAVSA-N","is_touchstone":0,"pubchem_cid":"414684","chembl_id":"CHEMBL1179051","molregno":653001,"PubChem_ID":414684,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ephedrine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ACHE; ADRA1A; ADRB2; ATF1; IL2; NFATC1; SLC18A2; SLC6A2; TNF","mergeTargets":"ACHE; ADRA1A; ADRB2; ATF1; IL2; NFATC1; SLC18A2; SLC6A2; TNF","Ntar":9,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adaptive Immune System; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB phosphorylation; Ca2+ pathway; Calcineurin activates NFAT; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Death Receptor Signalling; Defective SLC6A2 causes orthostatic intolerance (OI); Deubiquitination; Developmental Biology; Disease; Disorders of transmembrane transporters; Dopamine Neurotransmitter Release Cycle; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated Ca+2 mobilization; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Immune System; Infectious disease; Innate Immune System; Interleukin receptor SHC signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-stimulated transcription; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Nuclear Events (kinase and transcription factor activation); Peptide hormone metabolism; Phospholipid metabolism; Post-translational protein modification; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs); Regulation of TNFR1 signaling; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX1; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A39268308","pert_iname":"epibatidine","canonical_smiles":"Clc1ccc(cn1)C2CC3CCC2N3","inchi_key":"NLPRAJRHRHZCQQ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"1204","chembl_id":"CHEMBL6623","molregno":675,"PubChem_ID":1204,"pref_name":"EPIBATIDINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"epibatidine","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","t_gn_sym":"CHRNA1; CHRNA2; CHRNA3; CHRNA4; CHRNA5; CHRNA6; CHRNA7; CHRNB2; CHRNB3; CHRNB4; CHRND; CHRNE; STXBP5","mergeTargets":"CHRNA1; CHRNA2; CHRNA3; CHRNA4; CHRNA5; CHRNA6; CHRNA7; CHRNB2; CHRNB3; CHRNB4; CHRND; CHRNE; STXBP5","Ntar":13,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Immune System; Innate Immune System; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K99502674","pert_iname":"epidepride","canonical_smiles":"CCN1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OC","inchi_key":"APNNSBJHVTUORL-LBPRGKRZSA-N","is_touchstone":0,"pubchem_cid":"86101","chembl_id":"CHEMBL44237","molregno":63367,"PubChem_ID":86101,"pref_name":"EPIDEPRIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"epidepride","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71823332","pert_iname":"epothilone-a","canonical_smiles":"C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(C)=Cc1csc(C)n1","inchi_key":"HESCAJZNRMSMJG-KKQRBIROSA-N","is_touchstone":1,"pubchem_cid":"448799","chembl_id":"CHEMBL329993","molregno":152957,"PubChem_ID":448799,"pref_name":"EPOTHILONE A","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"epothilone-a","MOAclue":"Microtubule stabilizing agent","mergeMOA":"Microtubule stabilizing agent","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69070623","pert_iname":"EPZ-004777","canonical_smiles":"CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12","inchi_key":"WXRGFPHDRFQODR-ICLZECGLSA-N","NameAliasMer":"EPZ-004777","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57754230","pert_iname":"EPZ-005687","canonical_smiles":"Cc1cc(C)c(CNC(=O)c2cc(cc3n(ncc23)C2CCCC2)-c2ccc(CN3CCOCC3)cc2)c(=O)[nH]1","inchi_key":"ZOIBZSZLMJDVDQ-UHFFFAOYSA-N","NameAliasMer":"EPZ-005687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74212935","pert_iname":"ergocryptine","canonical_smiles":"CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C","inchi_key":"YDOTUXAWKBPQJW-NSLWYYNWSA-N","is_touchstone":1,"pubchem_cid":"134551","chembl_id":"CHEMBL1403281","molregno":827165,"PubChem_ID":134551,"pref_name":"ERGOCRYPTINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ergocryptine","MOAclue":"Dopamine agonist","mergeMOA":"Dopamine agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14920963","pert_iname":"erythrosine","canonical_smiles":"OC(=O)c1ccccc1-c1c2cc(I)c(O)c(I)c2oc2c(I)c(=O)c(I)cc12","inchi_key":"LAINPTZBIXYTIZ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"12961638","NameAliasMer":"erythrosine","MOAclue":"Coloring agent","mergeMOA":"Coloring agent","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36270037","pert_iname":"esculin","canonical_smiles":"OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H](O)[C@@H](O)[C@@H]1O","inchi_key":"XHCADAYNFIFUHF-JSFFLRCESA-N","is_touchstone":1,"pubchem_cid":"15558439","chembl_id":"CHEMBL1624854","molregno":1047805,"PubChem_ID":15558439,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"esculin","MOAclue":"Antioxidant","mergeMOA":"Antioxidant","t_gn_sym":"AR","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-A99411506","pert_iname":"esculin","canonical_smiles":"OC[C@H]1OC(Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O","inchi_key":"XHCADAYNFIFUHF-GSZWNOCJSA-N","is_touchstone":1,"pubchem_cid":"15558439","chembl_id":"CHEMBL1624854","molregno":1047805,"PubChem_ID":15558439,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"esculin","MOAclue":"Antioxidant","mergeMOA":"Antioxidant","t_gn_sym":"AR","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-M72681210","pert_iname":"eserine","canonical_smiles":"CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1.CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1","inchi_key":"UXEBRVJXMPMKIC-GUHRZNIVSA-N","is_touchstone":0,"pubchem_cid":"73707354","NameAliasMer":"eserine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76359782","pert_iname":"eseroline","canonical_smiles":"CN1CC[C@]2(C)[C@@H]1N(C)c3ccc(O)cc32","inchi_key":"HKGWQUVGHPDEBZ-STQMWFEESA-N","is_touchstone":0,"pubchem_cid":"45479742","NameAliasMer":"eseroline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A70858459","pert_iname":"estramustine","canonical_smiles":"C[C@]12CCC3C(CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)C1CC[C@@H]2O","inchi_key":"FRPJXPJMRWBBIH-ZZSVNSIZSA-N","NameAliasMer":"estramustine","t_gn_sym":"ESR2; KLK3; MAP1A; MAP2; MOAP1; PEBP1","mergeTargets":"ESR2; KLK3; MAP1A; MAP2; MOAP1; PEBP1","Ntar":6,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Constitutive Signaling by Aberrant PI3K in Cancer; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism of proteins; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Oncogenic MAPK signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by Nuclear Receptors; Signaling by RAS mutants; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants"}
{"pert_id":"BRD-K70515009","pert_iname":"estropipate","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](CCc4cc(OS(O)(=O)=O)ccc34)[C@H]1CCC2=O","inchi_key":"JKKFKPJIXZFSSB-LHHMISFZSA-N","is_touchstone":1,"pubchem_cid":"5284555","chembl_id":"CHEMBL1200980","molregno":674931,"PubChem_ID":5284555,"pref_name":"ESTROPIPATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1977,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-trop-; estr-","usan_stem_definition":"atropine derivatives; estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estropipate","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist; Estrogen receptor alpha agonist","t_gn_sym":"ESR1; ESR2","mergeTargets":"ESR1; ESR2","Ntar":2,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-A22143024","pert_iname":"estropipate","canonical_smiles":"C[C@]12CCC3C(CCc4cc(OS(O)(=O)=O)ccc34)C1CCC2=O","inchi_key":"JKKFKPJIXZFSSB-GUZDXLFXSA-N","is_touchstone":1,"pubchem_cid":"5284555","chembl_id":"CHEMBL1200980","molregno":674931,"PubChem_ID":5284555,"pref_name":"ESTROPIPATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1977,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-trop-; estr-","usan_stem_definition":"atropine derivatives; estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estropipate","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist; Estrogen receptor alpha agonist","t_gn_sym":"ESR1; ESR2","mergeTargets":"ESR1; ESR2","Ntar":2,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K51095933","pert_iname":"estropipate","canonical_smiles":"C[C@@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]2CCC1=O","inchi_key":"JKKFKPJIXZFSSB-CBZIJGRNSA-N","is_touchstone":1,"pubchem_cid":"5284555","chembl_id":"CHEMBL1200980","molregno":674931,"PubChem_ID":5284555,"pref_name":"ESTROPIPATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1977,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-trop-; estr-","usan_stem_definition":"atropine derivatives; estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estropipate","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist; Estrogen receptor alpha agonist","t_gn_sym":"ESR1; ESR2","mergeTargets":"ESR1; ESR2","Ntar":2,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K71055333","pert_iname":"etamsylate","canonical_smiles":"Oc1ccc(O)c(c1)S(O)(=O)=O","inchi_key":"IKQCSJBQLWJEPU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"23672329","NameAliasMer":"etamsylate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96042922","pert_iname":"etanidazole","canonical_smiles":"OCCNC(=O)Cn1ccnc1[N+]([O-])=O","inchi_key":"WCDWBPCFGJXFJZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3276","chembl_id":"CHEMBL47405","molregno":69558,"PubChem_ID":3276,"DrugBank_ID":"DB12736","pref_name":"ETANIDAZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1987,"usan_stem":"-nidazole","usan_stem_definition":"antiprotozoal substances (metronidazole type)","indication_class":"Antineoplastic (hypoxic cell radiosensitizer)","withdrawn_flag":0,"NameAliasMer":"etanidazole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54556307","pert_iname":"ethambutol","canonical_smiles":"CC[C@H](CO)NCCN[C@H](CC)CO","inchi_key":"AEUTYOVWOVBAKS-NXEZZACHSA-N","is_touchstone":1,"pubchem_cid":"3279","chembl_id":"CHEMBL25539","molregno":33410,"PubChem_ID":3279,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ethambutol","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A74500471","pert_iname":"ethambutol","canonical_smiles":"CCC(CO)NCCNC(CC)CO","inchi_key":"AEUTYOVWOVBAKS-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3279","chembl_id":"CHEMBL25539","molregno":33410,"PubChem_ID":3279,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ethambutol","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36756879","pert_iname":"ethaverine","canonical_smiles":"CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC","inchi_key":"ZOWYFYXTIWQBEP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3280","chembl_id":"CHEMBL1555736","molregno":979620,"PubChem_ID":3280,"pref_name":"ETHAVERINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-verine","usan_stem_definition":"spasmolytic agents (papaverine type)","withdrawn_flag":0,"NameAliasMer":"ethaverine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51207550","pert_iname":"ethionamide","canonical_smiles":"CCc1cc(ccn1)C(S)=N","inchi_key":"AEOCXXJPGCBFJA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2761171","chembl_id":"CHEMBL1441","molregno":374005,"PubChem_ID":2761171,"DrugBank_ID":"DB00609","pref_name":"ETHIONAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1965,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1961,"availability_type":1,"indication_class":"Antibacterial (tuberculostatic)","withdrawn_flag":0,"mechanism_of_action":"Enoyl-[acyl-carrier-protein] reductase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Prodrug enzyme: FAD-containing monooxygenase (EthA)","NameAliasMer":"ethionamide","mergeMOA":"Enoyl-[acyl-carrier-protein] reductase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37208476","pert_iname":"ethisterone","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@H]1CC[C@@]2(O)C#C","inchi_key":"CHNXZKVNWQUJIB-SQDPYLFBSA-N","is_touchstone":1,"pubchem_cid":"5284557","chembl_id":"CHEMBL241694","molregno":407453,"PubChem_ID":5284557,"pref_name":"ETHISTERONE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-ster-","usan_stem_definition":"steroids (androgens, anabolics)","withdrawn_flag":0,"NameAliasMer":"ethisterone","MOAclue":"Progestogen hormone","mergeMOA":"Progestogen hormone","t_gn_sym":"TYR","mergeTargets":"TYR","Ntar":1,"isLAD":false,"Target_pathway":"Melanin biosynthesis; Metabolism; Metabolism of amino acids and derivatives"}
{"pert_id":"BRD-K03981224","pert_iname":"ethisterone","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)C#C","inchi_key":"CHNXZKVNWQUJIB-CEGNMAFCSA-N","is_touchstone":1,"pubchem_cid":"5284557","chembl_id":"CHEMBL241694","molregno":407453,"PubChem_ID":5284557,"pref_name":"ETHISTERONE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-ster-","usan_stem_definition":"steroids (androgens, anabolics)","withdrawn_flag":0,"NameAliasMer":"ethisterone","MOAclue":"Progestogen hormone","mergeMOA":"Progestogen hormone","t_gn_sym":"TYR","mergeTargets":"TYR","Ntar":1,"isLAD":false,"Target_pathway":"Melanin biosynthesis; Metabolism; Metabolism of amino acids and derivatives"}
{"pert_id":"BRD-K56792340","pert_iname":"ethoxyquin","canonical_smiles":"CCOc1ccc2NC(C)(C)C=C(C)c2c1","inchi_key":"DECIPOUIJURFOJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3293","chembl_id":"CHEMBL172064","molregno":291406,"PubChem_ID":3293,"pref_name":"E324","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ethoxyquin","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K82603084","pert_iname":"ethylenediaminetetraacetic-acid","canonical_smiles":"OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O","inchi_key":"KCXVZYZYPLLWCC-UHFFFAOYSA-N","NameAliasMer":"ethylenediaminetetraacetic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63979671","pert_iname":"etifenin","canonical_smiles":"CCc1cccc(CC)c1NC(=O)CN(CC(O)=O)CC(O)=O","inchi_key":"WNIDXAKKFOKNEF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"170344","chembl_id":"CHEMBL1323453","molregno":747337,"PubChem_ID":170344,"pref_name":"ETIFENIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1980,"usan_stem":"-fenin","usan_stem_definition":"diagnostic aids ((phenylcarbamoyl)methyl iminodiacetic acid derivatives)","indication_class":"Diagnostic Aid","withdrawn_flag":0,"NameAliasMer":"etifenin","MOAclue":"Compound used in hepatobiliary scans of the liver","mergeMOA":"Compound used in hepatobiliary scans of the liver","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A28019035","pert_iname":"etiocholanolone","canonical_smiles":"C[C@]12CCC3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@H]1CCC2=O","inchi_key":"QGXBDMJGAMFCBF-MEVLICGYSA-N","is_touchstone":0,"pubchem_cid":"73707504","NameAliasMer":"etiocholanolone","t_gn_sym":"AKR1C4; HSD17B11; SULT2A1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"AKR1C4; HSD17B11; SULT2A1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":20,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Biological oxidations; Cytosolic sulfonation of small molecules; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Disease; Diseases of metabolism; Estrogen biosynthesis; Glucuronidation; Heme degradation; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; PPARA activates gene expression; Phase II - Conjugation of compounds; Regulation of lipid metabolism by PPARalpha; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by Nuclear Receptors; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Visual phototransduction"}
{"pert_id":"BRD-K24556407","pert_iname":"ETP-46464","canonical_smiles":"CC(C)(C#N)c1ccc(cc1)N1C(=O)OCc2cnc3ccc(cc3c12)-c1cnc2ccccc2c1","inchi_key":"DPLMXAYKJZOTKO-UHFFFAOYSA-N","NameAliasMer":"ETP-46464","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A37942872","pert_iname":"eucatropine","canonical_smiles":"CC1CC(CC(C)(C)N1C)OC(=O)C(O)c1ccccc1","inchi_key":"QSAVEGSLJISCDF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"102428","NameAliasMer":"eucatropine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15842202","pert_iname":"eudesmic-acid","canonical_smiles":"COc1cc(cc(OC)c1OC)C(=O)O","inchi_key":"SJSOFNCYXJUNBT-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"8357","chembl_id":"CHEMBL377172","molregno":354991,"PubChem_ID":8357,"pref_name":"3,4,5-TRIMETHOXYBENZOIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"eudesmic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46068882","pert_iname":"eugenitol","canonical_smiles":"Cc1cc(=O)c2c(O)c(C)c(O)cc2o1","inchi_key":"HMAUJNAGOIPKDG-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5036604","chembl_id":"CHEMBL3039487","molregno":1592311,"PubChem_ID":5036604,"pref_name":"EUGENITOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"eugenitol","MOAclue":"Bacterial quorum sensing inhibitor; Chromone; Monoamine oxidase inhibitor; Androgen receptor antagonist","mergeMOA":"Bacterial quorum sensing inhibitor; Chromone; Monoamine oxidase inhibitor; Androgen receptor antagonist","t_gn_sym":"AR; MAOA","mergeTargets":"AR; MAOA","Ntar":2,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Deubiquitination; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of proteins; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by Interleukins; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Transmission across Chemical Synapses; Ub-specific processing proteases"}
{"pert_id":"BRD-K32977963","pert_iname":"eugenol","canonical_smiles":"COc1cc(CC=C)ccc1O","inchi_key":"RRAFCDWBNXTKKO-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3314","chembl_id":"CHEMBL42710","molregno":62815,"PubChem_ID":3314,"DrugBank_ID":"DB09086","pref_name":"EUGENOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"indication_class":"Analgesic (dental)","withdrawn_flag":0,"NameAliasMer":"eugenol","MOAclue":"Androgen receptor antagonist","mergeMOA":"Androgen receptor antagonist","t_gn_sym":"AR; ESR2; MAOA; TRPV3","mergeTargets":"AR; ESR2; MAOA; TRPV3","Ntar":4,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Deubiquitination; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Dopamine clearance from the synaptic cleft; ESR-mediated signaling; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Ion channel transport; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of proteins; Metabolism of serotonin; Negative regulation of the PI3K/AKT network; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Nuclear Receptor transcription pathway; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Stimuli-sensing channels; TRP channels; Transcriptional regulation by RUNX2; Transmission across Chemical Synapses; Transport of small molecules; Ub-specific processing proteases"}
{"pert_id":"BRD-K47693913","pert_iname":"evoxine","canonical_smiles":"COc1c(OC[C@@H](O)C(C)(C)O)ccc2c(OC)c3ccoc3nc12","inchi_key":"FGANMDNHTVJAHL-CYBMUJFWSA-N","is_touchstone":1,"pubchem_cid":"673465","chembl_id":"CHEMBL1395597","molregno":819481,"PubChem_ID":673465,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"evoxine","MOAclue":"Furoquinoline alkaloid","mergeMOA":"Furoquinoline alkaloid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12609457","pert_iname":"exalamide","canonical_smiles":"CCCCCCOc1ccccc1C(N)=O","inchi_key":"CKSJXOVLXUMMFF-UHFFFAOYSA-N","NameAliasMer":"exalamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78633253","pert_iname":"EXO-1","canonical_smiles":"COC(=O)c1ccccc1NC(=O)c1ccc(F)cc1","inchi_key":"KIAPWMKFHIKQOZ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"310557","chembl_id":"CHEMBL250428","molregno":416235,"PubChem_ID":310557,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EXO-1","MOAclue":"ARF inhibitor","mergeMOA":"ARF inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A75931230","pert_iname":"F-1061-0166","canonical_smiles":"Cc1[nH]c2ccccc2c1C(Nc3cc(C)ccn3)c4ccc(Cl)cc4","inchi_key":"NFJXZWXCLRCTGM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3646984","NameAliasMer":"F-1061-0166","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69852452","pert_iname":"F-1566-0341","canonical_smiles":"Oc1c(Sc2cccc3cccnc23)cc(NS(=O)(=O)c4ccc(Cl)cc4)c5ccccc15","inchi_key":"IBNDEPGJQYIEJX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5056826","NameAliasMer":"F-1566-0341","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45033733","pert_iname":"famciclovir","canonical_smiles":"CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(C)=O","inchi_key":"GGXKWVWZWMLJEH-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3324","chembl_id":"CHEMBL880","molregno":74284,"PubChem_ID":3324,"DrugBank_ID":"DB00426","pref_name":"FAMCICLOVIR","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1994,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1992,"availability_type":1,"usan_stem":"-vir","usan_stem_definition":"antivirals: antivirals (acyclovir type)","indication_class":"Antiviral","withdrawn_flag":0,"mechanism_of_action":"Human herpesvirus 1 DNA polymerase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"famciclovir","MOAclue":"DNA polymerase inhibitor","mergeMOA":"DNA polymerase inhibitor; Human herpesvirus 1 DNA polymerase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A08255417","pert_iname":"famprofazone","canonical_smiles":"CC(Cc1ccccc1)N(C)Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C","inchi_key":"GNUXVOXXWGNPIV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3326","chembl_id":"CHEMBL1475693","molregno":899577,"PubChem_ID":3326,"pref_name":"FAMPROFAZONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"famprofazone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A57226833","pert_iname":"farnesylpyrophosphate","canonical_smiles":"CC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O","inchi_key":"VWFJDQUYCIWHTN-YFVJMOTDSA-N","is_touchstone":0,"pubchem_cid":"445713","chembl_id":"CHEMBL69330","molregno":106156,"PubChem_ID":445713,"DrugBank_ID":"DB07780","pref_name":"FARNESYL DIPHOSPHATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"farnesylpyrophosphate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63089472","pert_iname":"farnesylthioacetic-acid","canonical_smiles":"CC(=CCC/C(=C/CC/C(=C/CSCC(=O)O)/C)/C)C","inchi_key":"GNWWFEVBHYESNK-XGGJEREUSA-N","is_touchstone":1,"pubchem_cid":"5353623","chembl_id":"CHEMBL1085358","molregno":631334,"PubChem_ID":5353623,"pref_name":"FARNESYLTHIOACETIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"farnesylthioacetic-acid","MOAclue":"Inhibitor of methyl esterification of farnesylated proteins","mergeMOA":"Inhibitor of methyl esterification of farnesylated proteins","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96402602","pert_iname":"farnesylthiotriazole","canonical_smiles":"CC(=CCC/C(=C/CC/C(=C/CSc1nc[nH]n1)/C)/C)C","inchi_key":"QFXNCKFWHATRCH-XGGJEREUSA-N","is_touchstone":1,"pubchem_cid":"5353633","NameAliasMer":"farnesylthiotriazole","MOAclue":"PPMTase inhibitor","mergeMOA":"PPMTase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A49622760","pert_iname":"faropenem","canonical_smiles":"CC(O)C1C2SC(C3CCCO3)=C(N2C1=O)C(O)=O","inchi_key":"HGGAKXAHAYOLDJ-UHFFFAOYSA-N","NameAliasMer":"faropenem","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04264130","pert_iname":"favipiravir","canonical_smiles":"NC(=O)c1nc(F)cnc1O","inchi_key":"ZCGNOVWYSGBHAU-UHFFFAOYSA-N","NameAliasMer":"favipiravir","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18157228","pert_iname":"fdcyd","canonical_smiles":"Nc1nc(=O)n(cc1F)[C@H]1C[C@H](O)[C@@H](CO)O1","inchi_key":"IDYKCXHJJGMAEV-RRKCRQDMSA-N","NameAliasMer":"fdcyd","t_gn_sym":"DCK","mergeTargets":"DCK","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of nucleotides; Nucleotide salvage; Purine salvage; Pyrimidine salvage"}
{"pert_id":"BRD-K36638198","pert_iname":"felamidin","canonical_smiles":"CC(C)(OC(=O)c1ccccc1)[C@@H]2Cc3cc4ccc(=O)oc4cc3O2","inchi_key":"VIPXLQMQEIDXMH-SFHVURJKSA-N","is_touchstone":0,"pubchem_cid":"1042895","chembl_id":"CHEMBL3039023","molregno":1591842,"PubChem_ID":1042895,"pref_name":"FELAMIDIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"felamidin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91740057","pert_iname":"felbinac","canonical_smiles":"OC(=O)Cc1ccc(cc1)-c1ccccc1","inchi_key":"QRZAKQDHEVVFRX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3332","chembl_id":"CHEMBL413965","molregno":151923,"PubChem_ID":3332,"DrugBank_ID":"DB07477","pref_name":"FELBINAC","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1987,"availability_type":-1,"usan_stem":"-ac","usan_stem_definition":"anti-inflammatory agents (acetic acid derivatives)","indication_class":"Anti-Inflammatory","withdrawn_flag":0,"NameAliasMer":"felbinac","t_gn_sym":"CTSL","mergeTargets":"CTSL","Ntar":1,"isLAD":true,"Target_pathway":"Adaptive Immune System; Antigen processing-Cross presentation; Assembly of collagen fibrils and other multimeric structures; Attachment and Entry; Class I MHC mediated antigen processing & presentation; Collagen degradation; Collagen formation; Degradation of the extracellular matrix; Disease; Endosomal/Vacuolar pathway; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Innate Immune System; MHC class II antigen presentation; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of keratinocytes; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Transcriptional regulation by RUNX1"}
{"pert_id":"BRD-A71033472","pert_iname":"fendiline","canonical_smiles":"CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1","inchi_key":"NMKSAYKQLCHXDK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5702162","NameAliasMer":"fendiline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A66284731","pert_iname":"fenipentol","canonical_smiles":"CCCCC(O)c1ccccc1","inchi_key":"OVGORFFCBUIFIA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3338","chembl_id":"CHEMBL2104321","molregno":1376591,"PubChem_ID":3338,"pref_name":"FENIPENTOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"fenipentol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84566043","pert_iname":"fenpiverinium","canonical_smiles":"C[N+]1(CCC(C(=O)N)(c2ccccc2)c3ccccc3)CCCCC1","inchi_key":"QDIYJDPBMZUZEH-UHFFFAOYSA-O","is_touchstone":1,"pubchem_cid":"71489","NameAliasMer":"fenpiverinium","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26739552","pert_iname":"fenspiride","canonical_smiles":"O=C1NCC2(CCN(CCc3ccccc3)CC2)O1","inchi_key":"FVNFBBAOMBJTST-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3344","chembl_id":"CHEMBL576127","molregno":581798,"PubChem_ID":3344,"DrugBank_ID":"DB08979","pref_name":"FENSPIRIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"indication_class":"Anti-Adrenergic (alpha-receptor); Bronchodilator","withdrawn_flag":0,"NameAliasMer":"fenspiride","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67217586","pert_iname":"fenthion","canonical_smiles":"COP(=S)(OC)Oc1ccc(SC)c(C)c1","inchi_key":"PNVJTZOFSHSLTO-UHFFFAOYSA-N","NameAliasMer":"fenthion","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A33697453","pert_iname":"fenticonazole","canonical_smiles":"Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1","inchi_key":"ZCJYUTQZBAIHBS-UHFFFAOYSA-N","NameAliasMer":"fenticonazole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66295376","pert_iname":"ferulic-acid","canonical_smiles":"COc1cc(C=CC(O)=O)ccc1O","inchi_key":"KSEBMYQBYZTDHS-HWKANZROSA-N","NameAliasMer":"ferulic-acid","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K61951118","pert_iname":"FG-7142","canonical_smiles":"CNC(=O)c1cc2c(cn1)[nH]c1ccccc21","inchi_key":"QMCOPDWHWYSJSA-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4375","NameAliasMer":"FG-7142","MOAclue":"GABA benzodiazepine site receptor inverse agonist","mergeMOA":"GABA benzodiazepine site receptor inverse agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48112880","pert_iname":"FH-535","canonical_smiles":"Cc1cc(ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl)[N+]([O-])=O","inchi_key":"AXNUEXXEQGQWPA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3463933","chembl_id":"CHEMBL2363137","molregno":1540172,"PubChem_ID":3463933,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"FH-535","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07160047","pert_iname":"fiacitabine","canonical_smiles":"Nc1nc(=O)n(cc1I)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F","inchi_key":"GIMSJJHKKXRFGV-BYPJNBLXSA-N","NameAliasMer":"fiacitabine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57371763","pert_iname":"fidaxomicin","canonical_smiles":"CC[C@H]1C=C(C)/[C@@H](O)CC=CC=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[C@H](O)[C@@H]2OC)C(=O)O[C@H](CC=C(C)C=C(C)[C@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@H]1O)[C@@H](C)O","inchi_key":"ZVGNESXIJDCBKN-MHDOWYNASA-N","NameAliasMer":"fidaxomicin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28667196","pert_iname":"fillalbin","canonical_smiles":"COc1cc(ccc1O)C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C","inchi_key":"OZKTVDIYALBSMA-ITGUQSILSA-N","is_touchstone":1,"pubchem_cid":"933171","chembl_id":"CHEMBL1375175","molregno":799059,"PubChem_ID":933171,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fillalbin","MOAclue":"Increases arterial blood pressure","mergeMOA":"Increases arterial blood pressure","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37688416","pert_iname":"fipexide","canonical_smiles":"Clc1ccc(OCC(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)cc1","inchi_key":"BFUJHVVEMMWLHC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3351","chembl_id":"CHEMBL254857","molregno":418438,"PubChem_ID":3351,"DrugBank_ID":"DB13790","pref_name":"FIPEXIDE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"withdrawn_flag":1,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"It is a mild dopamine (DA) receptor agonist, probably not directly affecting hypothalamic and/or pituitary DA receptors but indirectly via a reduced DA re-uptake at the pre-synaptic level. Fipexide may facilitate dopamine neurotransmission by inhibition of an enkephalinergic inhibitory feed-back circuit.","NameAliasMer":"fipexide","mergeMOA":"Unknown","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A50675702","pert_iname":"fipronil","canonical_smiles":"Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F","inchi_key":"ZOCSXAVNDGMNBV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3352","chembl_id":"CHEMBL101326","molregno":164913,"PubChem_ID":3352,"pref_name":"FIPRONIL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"fipronil","MOAclue":"GABA gated chloride channel blocker; Chloride channel blocker","mergeMOA":"GABA gated chloride channel blocker; Chloride channel blocker","t_gn_sym":"GABRB3","mergeTargets":"GABRB3","Ntar":1,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K89853519","pert_iname":"fisetinidol","canonical_smiles":"O[C@H]1Cc2ccc(O)cc2O[C@@H]1c3ccc(O)c(O)c3","inchi_key":"VFZYLYJWCROVLO-DZGCQCFKSA-N","is_touchstone":0,"pubchem_cid":"442397","chembl_id":"CHEMBL3039234","molregno":1592055,"PubChem_ID":442397,"pref_name":"FISETINIDOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fisetinidol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A07824748","pert_iname":"flavanone","canonical_smiles":"O=C1CC(Oc2ccccc12)c3ccccc3","inchi_key":"ZONYXWQDUYMKFB-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"10251","chembl_id":"CHEMBL274318","molregno":6284,"PubChem_ID":10251,"pref_name":"FLAVANONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"flavanone","MOAclue":"11-beta-HSD1 inhibitor","mergeMOA":"11-beta-HSD1 inhibitor","t_gn_sym":"ADORA3; HSD11B1","mergeTargets":"ADORA3; HSD11B1","Ntar":2,"isLAD":false,"Target_pathway":"Adenosine P1 receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Glucocorticoid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K47639036","pert_iname":"flavoxate","canonical_smiles":"Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1","inchi_key":"SPIUTQOUKAMGCX-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3354","chembl_id":"CHEMBL1493","molregno":418484,"PubChem_ID":3354,"DrugBank_ID":"DB01148","pref_name":"FLAVOXATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1970,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1968,"availability_type":1,"indication_class":"Relaxant (smooth muscle)","withdrawn_flag":0,"NameAliasMer":"flavoxate","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1","mergeTargets":"CHRM1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K61717546","pert_iname":"fleroxacin","canonical_smiles":"CN1CCN(CC1)c1c(F)cc2c(c1F)n(CCF)cc(C(O)=O)c2=O","inchi_key":"XBJBPGROQZJDOJ-UHFFFAOYSA-N","NameAliasMer":"fleroxacin","t_gn_sym":"TOP2A","mergeTargets":"TOP2A","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K11298197","pert_iname":"florfenicol","canonical_smiles":"CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl","inchi_key":"AYIRNRDRBQJXIF-NXEZZACHSA-N","is_touchstone":0,"pubchem_cid":"114811","chembl_id":"CHEMBL1241590","molregno":700811,"PubChem_ID":114811,"DrugBank_ID":"DB11413","pref_name":"FLORFENICOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1986,"indication_class":"Antibacterial (veterinary)","withdrawn_flag":0,"NameAliasMer":"florfenicol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73088654","pert_iname":"floxuridine","canonical_smiles":"OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O","inchi_key":"ODKNJVUHOIMIIZ-XVMARJQXSA-N","is_touchstone":1,"pubchem_cid":"3363","chembl_id":"CHEMBL6628","molregno":549,"PubChem_ID":3363,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"floxuridine","MOAclue":"DNA synthesis inhibitor","mergeMOA":"DNA synthesis inhibitor","t_gn_sym":"TYMS","mergeTargets":"TYMS","Ntar":1,"isLAD":true,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-K47832606","pert_iname":"floxuridine","canonical_smiles":"OC[C@H]1O[C@H](C[C@@H]1O)n2cc(F)c(=O)[nH]c2=O","inchi_key":"ODKNJVUHOIMIIZ-RRKCRQDMSA-N","is_touchstone":1,"pubchem_cid":"3363","chembl_id":"CHEMBL6628","molregno":549,"PubChem_ID":3363,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"floxuridine","MOAclue":"DNA synthesis inhibitor","mergeMOA":"DNA synthesis inhibitor","t_gn_sym":"TYMS","mergeTargets":"TYMS","Ntar":1,"isLAD":true,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-A80638690","pert_iname":"floxuridine","canonical_smiles":"OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O","inchi_key":"ODKNJVUHOIMIIZ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3363","chembl_id":"CHEMBL6628","molregno":549,"PubChem_ID":3363,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"floxuridine","MOAclue":"DNA synthesis inhibitor","mergeMOA":"DNA synthesis inhibitor","t_gn_sym":"TYMS","mergeTargets":"TYMS","Ntar":1,"isLAD":true,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-A60052764","pert_iname":"flucloxacillin","canonical_smiles":"Cc1onc(c1C(=O)N[C@H]1[C@@H]2SC(C)(C)C(N2C1=O)C(O)=O)-c1c(F)cccc1Cl","inchi_key":"UIOFUWFRIANQPC-HFIQTRLSSA-N","is_touchstone":1,"pubchem_cid":"6713996","chembl_id":"CHEMBL1620722","molregno":1043673,"PubChem_ID":6713996,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"flucloxacillin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A13650332","pert_iname":"flucloxacillin","canonical_smiles":"Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)C(N2C1=O)C(O)=O)-c1c(F)cccc1Cl","inchi_key":"UIOFUWFRIANQPC-SNVMCYLTSA-N","is_touchstone":1,"pubchem_cid":"6713996","chembl_id":"CHEMBL1620722","molregno":1043673,"PubChem_ID":6713996,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"flucloxacillin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82143716","pert_iname":"flucytosine","canonical_smiles":"Nc1nc(=O)[nH]cc1F","inchi_key":"XRECTZIEBJDKEO-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3366","chembl_id":"CHEMBL1463","molregno":393942,"PubChem_ID":3366,"DrugBank_ID":"DB01099","pref_name":"FLUCYTOSINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1971,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1969,"availability_type":1,"indication_class":"Antifungal","withdrawn_flag":0,"mechanism_of_action":"Thymidylate synthase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"flucytosine","MOAclue":"Antifungal","mergeMOA":"Antifungal; Thymidylate synthase inhibitor","t_gn_sym":"DNMT1","mergeTargets":"DNMT1","Ntar":1,"isLAD":false,"Target_pathway":"DNA methylation; Defective pyroptosis; Disease; Diseases of programmed cell death; Epigenetic regulation of gene expression; Gene expression (Transcription); Metabolism of proteins; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; PRC2 methylates histones and DNA; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins"}
{"pert_id":"BRD-A69777949","pert_iname":"flumequine","canonical_smiles":"CC1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O","inchi_key":"DPSPPJIUMHPXMA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3374","chembl_id":"CHEMBL370252","molregno":321737,"PubChem_ID":3374,"DrugBank_ID":"DB08972","pref_name":"FLUMEQUINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"indication_class":"Antibacterial","withdrawn_flag":0,"NameAliasMer":"flumequine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81774264","pert_iname":"flumethasone","canonical_smiles":"C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO","inchi_key":"WXURHACBFYSXBI-BWTKLRSJSA-N","is_touchstone":0,"pubchem_cid":"40469854","NameAliasMer":"flumethasone","t_gn_sym":"NR3C1; PLA2G1B","mergeTargets":"NR3C1; PLA2G1B","Ntar":2,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of PA; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K34817515","pert_iname":"fluocinolone","canonical_smiles":"CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","inchi_key":"FEBLZLNTKCEFIT-PINAFAOVSA-N","is_touchstone":0,"pubchem_cid":"91488","chembl_id":"CHEMBL1201390","molregno":675341,"PubChem_ID":91488,"DrugBank_ID":"DB12553","pref_name":"FLUOCINOLONE","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-olone","usan_stem_definition":"steroids (not prednisolone derivatives)","withdrawn_flag":0,"NameAliasMer":"fluocinolone","MOAclue":"Glucocorticoid receptor agonist; Corticosteroid agonist","mergeMOA":"Glucocorticoid receptor agonist; Corticosteroid agonist","t_gn_sym":"NR3C1; SERPINA6","mergeTargets":"NR3C1; SERPINA6","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K57886322","pert_iname":"fluocinonide","canonical_smiles":"CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]31C","inchi_key":"WJOHZNCJWYWUJD-IUGZLZTKSA-N","is_touchstone":0,"pubchem_cid":"7067797","NameAliasMer":"fluocinonide","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; SERPINA6; SMO","mergeTargets":"NR3C1; SERPINA6; SMO","Ntar":3,"isLAD":false,"Target_pathway":"Activation of SMO; BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cellular responses to stimuli; Cellular responses to stress; Cilium Assembly; Circadian Clock; Class B/2 (Secretin family receptors); Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hedgehog 'off' state; Hedgehog 'on' state; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K47036706","pert_iname":"fluocinonide","canonical_smiles":"CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C","inchi_key":"WJOHZNCJWYWUJD-JSCDZQGLSA-N","is_touchstone":0,"pubchem_cid":"7067797","NameAliasMer":"fluocinonide","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; SERPINA6; SMO","mergeTargets":"NR3C1; SERPINA6; SMO","Ntar":3,"isLAD":false,"Target_pathway":"Activation of SMO; BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cellular responses to stimuli; Cellular responses to stress; Cilium Assembly; Circadian Clock; Class B/2 (Secretin family receptors); Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hedgehog 'off' state; Hedgehog 'on' state; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K01779529","pert_iname":"fluoropyruvate","canonical_smiles":"OC(=O)C(=O)CF","inchi_key":"CXABZTLXNODUTD-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"67946","chembl_id":"CHEMBL1162543","molregno":644082,"PubChem_ID":67946,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fluoropyruvate","MOAclue":"Pyruvate dehydrogenase kinase inhibitor","mergeMOA":"Pyruvate dehydrogenase kinase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15715913","pert_iname":"fluperlapine","canonical_smiles":"CN1CCN(CC1)C2=Nc3cc(F)ccc3Cc4ccccc24","inchi_key":"OBWGMKKHCLHVIE-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"49381","chembl_id":"CHEMBL63756","molregno":103662,"PubChem_ID":49381,"pref_name":"FLUPERLAPINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-pine","usan_stem_definition":"tricyclic compounds","withdrawn_flag":0,"NameAliasMer":"fluperlapine","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR6; HTR7","mergeTargets":"HTR6; HTR7","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-K31611373","pert_iname":"fluprostenol","canonical_smiles":"O[C@@H](COc1cccc(c1)C(F)(F)F)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=CCCCC(=O)O","inchi_key":"WWSWYXNVCBLWNZ-QIZQQNKQSA-N","is_touchstone":1,"pubchem_cid":"5311100","chembl_id":"CHEMBL1201379","molregno":675330,"PubChem_ID":5311100,"DrugBank_ID":"DB11519","pref_name":"FLUPROSTENOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-prost-","usan_stem_definition":"prostaglandins","withdrawn_flag":0,"NameAliasMer":"fluprostenol","MOAclue":"Prostanoid receptor agonist","mergeMOA":"Prostanoid receptor agonist","t_gn_sym":"PTGER3; PTGFR; PTGIR; TBXA2R","mergeTargets":"PTGER3; PTGFR; PTGIR; TBXA2R","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Platelet activation, signaling and aggregation; Platelet homeostasis; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; Signal Transduction; Signal amplification; Signaling by GPCR; Thromboxane signalling through TP receptor"}
{"pert_id":"BRD-K58746048","pert_iname":"flurandrenolide","canonical_smiles":"CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","inchi_key":"POPFMWWJOGLOIF-BTUWQHORSA-N","is_touchstone":0,"pubchem_cid":"73707509","NameAliasMer":"flurandrenolide","t_gn_sym":"NR3C1","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K67445247","pert_iname":"flurofamide","canonical_smiles":"NP(N)(=O)NC(=O)c1ccc(F)cc1","inchi_key":"QWZFVMCWPLMLTL-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"51173","chembl_id":"CHEMBL144620","molregno":241642,"PubChem_ID":51173,"pref_name":"FLUROFAMIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1980,"indication_class":"Enzyme Inhibitor (urease)","withdrawn_flag":0,"NameAliasMer":"flurofamide","MOAclue":"Urease inhibitor","mergeMOA":"Urease inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A00218260","pert_iname":"flutrimazole","canonical_smiles":"Fc1ccc(cc1)C(c1ccccc1)(c1ccccc1F)n1ccnc1","inchi_key":"QHMWCHQXCUNUAK-UHFFFAOYSA-N","NameAliasMer":"flutrimazole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A49734948","pert_iname":"foliosidine","canonical_smiles":"COc1cc(=O)n(C)c2c(OCC(O)C(C)(C)O)cccc12","inchi_key":"IUPYLWAXGAJZQC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2837663","chembl_id":"CHEMBL1450334","molregno":874218,"PubChem_ID":2837663,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"foliosidine","MOAclue":"Plant alkaloid","mergeMOA":"Plant alkaloid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44942188","pert_iname":"fomocaine","canonical_smiles":"C(CN1CCOCC1)Cc1ccc(COc2ccccc2)cc1","inchi_key":"CVHGCWVMTZWGAY-UHFFFAOYSA-N","NameAliasMer":"fomocaine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59110290","pert_iname":"fosamprenavir","canonical_smiles":"CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1","inchi_key":"MLBVMOWEQCZNCC-OEMFJLHTSA-N","NameAliasMer":"fosamprenavir","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48461310","pert_iname":"fosfomycin","canonical_smiles":"C[C@H]1O[C@H]1P(O)(O)=O","inchi_key":"YMDXZJFXQJVXBF-GBXIJSLDSA-N","NameAliasMer":"fosfomycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A96456596","pert_iname":"FPL-55712","canonical_smiles":"CCCc1c(OCC(O)COc2ccc3c(oc(cc3=O)C(O)=O)c2CCC)ccc(C(C)=O)c1O","inchi_key":"LMQBMWHHGVZWMR-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"105007","chembl_id":"CHEMBL267475","molregno":4399,"PubChem_ID":105007,"pref_name":"FPL-55712","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"FPL-55712","MOAclue":"Leukotriene receptor antagonist","mergeMOA":"Leukotriene receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59875992","pert_iname":"FPL-62064","canonical_smiles":"COc1ccc(Nc2ccn(n2)-c2ccccc2)cc1","inchi_key":"WKLGNFJHVJIZPK-UHFFFAOYSA-N","NameAliasMer":"FPL-62064","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30990140","pert_iname":"FR-122047","canonical_smiles":"COc1ccc(cc1)-c1nc(sc1-c1ccc(OC)cc1)C(=O)N1CCN(C)CC1","inchi_key":"UBHKJRYGKOSQDJ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"196841","chembl_id":"CHEMBL275809","molregno":21976,"PubChem_ID":196841,"pref_name":"FR-122047","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"FR-122047","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76587808","pert_iname":"fraxetin","canonical_smiles":"COc1cc2ccc(=O)oc2c(O)c1O","inchi_key":"HAVWRBANWNTOJX-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5273569","chembl_id":"CHEMBL54909","molregno":81827,"PubChem_ID":5273569,"pref_name":"FRAXETIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fraxetin","MOAclue":"Antioxidant","mergeMOA":"Antioxidant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25662647","pert_iname":"FU-JMBII105B","canonical_smiles":"COC(=O)N1N(C(=O)OC)[C@](C(C)C)(C1=O)c2ccc(OC)cc2","inchi_key":"MFCNPPLTGGUOKM-INIZCTEOSA-N","is_touchstone":0,"pubchem_cid":"24856237","chembl_id":"CHEMBL1405233","molregno":829117,"PubChem_ID":24856237,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"FU-JMBII105B","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61248029","pert_iname":"FU-JMBII113B","canonical_smiles":"COC(=O)N1N(C(=O)OC)[C@](CC(C)C)(C1=O)c2ccccc2","inchi_key":"PCIUZCZLNGIZPT-INIZCTEOSA-N","is_touchstone":0,"pubchem_cid":"24856224","chembl_id":"CHEMBL1437859","molregno":861743,"PubChem_ID":24856224,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"FU-JMBII113B","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34452916","pert_iname":"FU-JMBII127B","canonical_smiles":"COC(=O)N1N(C(=O)OC)[C@](C2CCCC2)(C1=O)c3ccccc3","inchi_key":"ZRHWCAFAIHTQKD-QGZVFWFLSA-N","is_touchstone":0,"pubchem_cid":"24856313","chembl_id":"CHEMBL1524542","molregno":948426,"PubChem_ID":24856313,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"FU-JMBII127B","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92895207","pert_iname":"FU-JMBII227B","canonical_smiles":"COC(=O)N1N(C(=O)OC)[C@](C(C)C)(C1=O)c2ccccc2","inchi_key":"XTEUDLFCDXLLCT-HNNXBMFYSA-N","is_touchstone":0,"pubchem_cid":"24856238","chembl_id":"CHEMBL1315244","molregno":739128,"PubChem_ID":24856238,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"FU-JMBII227B","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A83237092","pert_iname":"none","canonical_smiles":"C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31","inchi_key":"VWUXBMIQPBEWFH-IOMDSJNNSA-N","target":"NA; ESR1","MOA":"NA; Estrogen receptor antagonist","NameAliasMer":"none","mergeMOA":"NA; Estrogen receptor antagonist","mergeTargets":"NA; ESR1","Ntar":2,"isLAD":false,"Target_pathway":"Assembly of Viral Components at the Budding Site; Budding; Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Entry of Influenza Virion into Host Cell via Endocytosis; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fusion and Uncoating of the Influenza Virion; Fusion of the Influenza Virion to the Host Cell Endosome; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Influenza Virus Induced Apoptosis; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Packaging of Eight RNA Segments; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; Release; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport of HA trimer, NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus; Uncoating of the Influenza Virion; Viral mRNA Translation; Virus Assembly and Release"}
{"pert_id":"BRD-A03249105","pert_iname":"ICI-182780","canonical_smiles":"C[C@]12CC[C@H]3C([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31","inchi_key":"VWUXBMIQPBEWFH-LQKBAPIOSA-N","target":"NA; ESR1","MOA":"NA; Estrogen receptor antagonist","NameAliasMer":"ICI-182780","mergeMOA":"NA; Estrogen receptor antagonist","mergeTargets":"NA; ESR1","Ntar":2,"isLAD":false,"Target_pathway":"Assembly of Viral Components at the Budding Site; Budding; Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Entry of Influenza Virion into Host Cell via Endocytosis; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fusion and Uncoating of the Influenza Virion; Fusion of the Influenza Virion to the Host Cell Endosome; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Influenza Virus Induced Apoptosis; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Packaging of Eight RNA Segments; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; Release; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport of HA trimer, NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus; Uncoating of the Influenza Virion; Viral mRNA Translation; Virus Assembly and Release"}
{"pert_id":"BRD-A67514145","pert_iname":"furaltadone","canonical_smiles":"[O-][N+](=O)c1ccc(C=NN2CC(CN3CCOCC3)OC2=O)o1","inchi_key":"YVQVOQKFMFRVGR-VGOFMYFVSA-N","is_touchstone":0,"pubchem_cid":"92968","NameAliasMer":"furaltadone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A35713041","pert_iname":"furaltadone","canonical_smiles":"[O-][N+](=O)c1ccc(C=NN2CC(CN3CCOCC3)OC2=O)o1","inchi_key":"YVQVOQKFMFRVGR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"92968","NameAliasMer":"furaltadone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65278478","pert_iname":"furan","canonical_smiles":"c1ccoc1","inchi_key":"YLQBMQCUIZJEEH-UHFFFAOYSA-N","NameAliasMer":"furan","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11756522","pert_iname":"furazolidone","canonical_smiles":"[O-][N+](=O)c1ccc(C=NN2CCOC2=O)o1","inchi_key":"PLHJDBGFXBMTGZ-WEVVVXLNSA-N","NameAliasMer":"furazolidone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A71157293","pert_iname":"fursultiamine","canonical_smiles":"CC(N(Cc1cnc(C)nc1N)C=O)=C(CCO)SSCC1CCCO1","inchi_key":"JTLXCMOFVBXEKD-FOWTUZBSSA-N","is_touchstone":1,"pubchem_cid":"3002119","chembl_id":"CHEMBL1740659","molregno":1119710,"PubChem_ID":3002119,"DrugBank_ID":"DB08966","pref_name":"FURSULTIAMINE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fursultiamine","MOAclue":"Vitamin B","mergeMOA":"Vitamin B","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A06935312","pert_iname":"fusidic-acid","canonical_smiles":"C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)C2[C@H](O)C[C@@H]2[C@]1(C)C[C@H](OC(C)=O)C2=C(/CCC=C(C)C)C(O)=O","inchi_key":"IECPWNUMDGFDKC-FRVBXGIOSA-N","NameAliasMer":"fusidic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43106192","pert_iname":"gallamine","canonical_smiles":"CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC","inchi_key":"OZLPUNFFCJDMJD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5458167","NameAliasMer":"gallamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A52922642","pert_iname":"gallopamil","canonical_smiles":"COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC","inchi_key":"XQLWNAFCTODIRK-UHFFFAOYSA-N","NameAliasMer":"gallopamil","t_gn_sym":"ATP2A2","mergeTargets":"ATP2A2","Ntar":1,"isLAD":false,"Target_pathway":"Cardiac conduction; Hemostasis; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Platelet calcium homeostasis; Platelet homeostasis; Pre-NOTCH Expression and Processing; Pre-NOTCH Processing in Golgi; Reduction of cytosolic Ca++ levels; Signal Transduction; Signaling by NOTCH; Transport of small molecules"}
{"pert_id":"BRD-K28217197","pert_iname":"ganaxolone","canonical_smiles":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"PGTVWKLGGCQMBR-FLBATMFCSA-N","NameAliasMer":"ganaxolone","t_gn_sym":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6","mergeTargets":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6","Ntar":5,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K22662435","pert_iname":"ganciclovir","canonical_smiles":"Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1","inchi_key":"IRSCQMHQWWYFCW-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3454","NameAliasMer":"ganciclovir","MOAclue":"DNA polymerase inhibitor","mergeMOA":"DNA polymerase inhibitor","t_gn_sym":"B3GALT4; B4GALNT1","mergeTargets":"B3GALT4; B4GALNT1","Ntar":2,"isLAD":false,"Target_pathway":"Blood group systems biosynthesis; Glycosphingolipid metabolism; Lewis blood group biosynthesis; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Sphingolipid metabolism"}
{"pert_id":"BRD-K41603276","pert_iname":"gangaleoidin","canonical_smiles":"COC(=O)c1c(C)c2Oc3c(Cl)c(O)c(Cl)c(C)c3C(=O)Oc2cc1OC","inchi_key":"RPHAAJGBADUATP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4565183","chembl_id":"CHEMBL1491099","molregno":914983,"PubChem_ID":4565183,"pref_name":"GANGALEOIDIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"gangaleoidin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77998258","pert_iname":"ganglioside","canonical_smiles":"COC(=O)c1c(C)c2Oc3c(Cl)c(OC(=O)C)c(Cl)c(C)c3C(=O)Oc2cc1OC","inchi_key":"RDBVNNMYIBVCEP-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4673190","chembl_id":"CHEMBL1590432","molregno":1014316,"PubChem_ID":4673190,"pref_name":"GANGLEOIDIN ACETATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ganglioside","MOAclue":"SRC activator","mergeMOA":"SRC activator","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A47268303","pert_iname":"garcinol","canonical_smiles":"CC(=C)[C@@H](CC=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)C1=O)C2=O","inchi_key":"YESGFVCPMZHDNK-NVCNTAHISA-N","is_touchstone":0,"pubchem_cid":"73707546","NameAliasMer":"garcinol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A01645196","pert_iname":"garcinol","canonical_smiles":"CC(=CC[C@@H](C[C@]12C[C@H](C([C@](C1=O)(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C2=O)CC=C(C)C)(C)C)C=C(C)C)C(=C)C)C","inchi_key":"QKACJXUOZWIRSN-RSNVXJODSA-N","is_touchstone":0,"pubchem_cid":"73707546","NameAliasMer":"garcinol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A74980173","pert_iname":"gatifloxacin","canonical_smiles":"COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1","inchi_key":"XUBOMFCQGDBHNK-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5379","NameAliasMer":"gatifloxacin","MOAclue":"Bacterial DNA gyrase inhibitor","mergeMOA":"Bacterial DNA gyrase inhibitor","t_gn_sym":"TOP2A","mergeTargets":"TOP2A","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K81981783","pert_iname":"gavestinel","canonical_smiles":"OC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C=CC(=O)Nc1ccccc1","inchi_key":"WZBNEZWCNKUOSM-VOTSOKGWSA-N","is_touchstone":1,"pubchem_cid":"6450546","chembl_id":"CHEMBL44793","molregno":68916,"PubChem_ID":6450546,"DrugBank_ID":"DB06741","pref_name":"GAVESTINEL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1998,"usan_stem":"-stinel","usan_stem_definition":"(N-methyl-D-asparate) NMDA receptor antagonist, glycine recognition site","withdrawn_flag":0,"NameAliasMer":"gavestinel","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GLRB; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A; GRIN3B","mergeTargets":"GLRB; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A; GRIN3B","Ntar":8,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K49890030","pert_iname":"gavestinel","canonical_smiles":"OC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C=CC(=O)Nc3ccccc3","inchi_key":"WZBNEZWCNKUOSM-VOTSOKGWSA-N","is_touchstone":1,"pubchem_cid":"6450546","chembl_id":"CHEMBL44793","molregno":68916,"PubChem_ID":6450546,"DrugBank_ID":"DB06741","pref_name":"GAVESTINEL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1998,"usan_stem":"-stinel","usan_stem_definition":"(N-methyl-D-asparate) NMDA receptor antagonist, glycine recognition site","withdrawn_flag":0,"NameAliasMer":"gavestinel","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GLRB; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A; GRIN3B","mergeTargets":"GLRB; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A; GRIN3B","Ntar":8,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K92015269","pert_iname":"GBR-12783","canonical_smiles":"C(CN1CCN(CC=Cc2ccccc2)CC1)OC(c1ccccc1)c1ccccc1","inchi_key":"XFBDGHFDKJITGC-JLHYYAGUSA-N","is_touchstone":0,"pubchem_cid":"5788723","chembl_id":"CHEMBL1612198","molregno":1036082,"PubChem_ID":5788723,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GBR-12783","MOAclue":"Dopamine uptake inhibitor","mergeMOA":"Dopamine uptake inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34034388","pert_iname":"GBR-12783","canonical_smiles":"C(CN1CCN(CC=Cc2ccccc2)CC1)OC(c3ccccc3)c4ccccc4","inchi_key":"XFBDGHFDKJITGC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5788723","chembl_id":"CHEMBL1612198","molregno":1036082,"PubChem_ID":5788723,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GBR-12783","MOAclue":"Dopamine uptake inhibitor","mergeMOA":"Dopamine uptake inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50135270","pert_iname":"GBR-12935","canonical_smiles":"C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1","inchi_key":"RAQPOZGWANIDQT-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3456","chembl_id":"CHEMBL26320","molregno":35586,"PubChem_ID":3456,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GBR-12935","MOAclue":"Dopamine uptake inhibitor","mergeMOA":"Dopamine uptake inhibitor","t_gn_sym":"AGTR1; SLC6A3","mergeTargets":"AGTR1; SLC6A3","Ntar":2,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Peptide ligand-binding receptors; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K68938568","pert_iname":"GDC-0152","canonical_smiles":"CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1","inchi_key":"WZRFLSDVFPIXOV-LRQRDZAKSA-N","NameAliasMer":"GDC-0152","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A40787240","pert_iname":"gemifloxacin","canonical_smiles":"CON=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1","inchi_key":"ZRCVYEYHRGVLOC-HYARGMPZSA-N","NameAliasMer":"gemifloxacin","t_gn_sym":"TOP2A","mergeTargets":"TOP2A","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K28824103","pert_iname":"genipin","canonical_smiles":"COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO","inchi_key":"AZKVWQKMDGGDSV-BCMRRPTOSA-N","is_touchstone":1,"pubchem_cid":"23340","NameAliasMer":"genipin","MOAclue":"Choleretic agent","mergeMOA":"Choleretic agent","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A04308630","pert_iname":"genipin","canonical_smiles":"COC(=O)C1=COC(O)C2C1CC=C2CO","inchi_key":"AZKVWQKMDGGDSV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"23340","NameAliasMer":"genipin","MOAclue":"Choleretic agent","mergeMOA":"Choleretic agent","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M10279501","pert_iname":"gentamicin","canonical_smiles":"CN[C@H](C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@@H](CC[C@H]3N)[C@@H](C)N)[C@@H]2O)OC[C@]1(C)O","inchi_key":"NPEFREDMMVQEPL-RLZPPNECSA-N","is_touchstone":0,"pubchem_cid":"6713924","chembl_id":"CHEMBL1201259","molregno":675210,"PubChem_ID":6713924,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"gentamicin","t_gn_sym":"DHFR; HSPA8; LRP2","mergeTargets":"DHFR; HSPA8; LRP2","Ntar":3,"isLAD":false,"Target_pathway":"AUF1 (hnRNP D0) binds and destabilizes mRNA; Attenuation phase; Autophagy; Axon guidance; CHL1 interactions; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Developmental Biology; G1/S Transition; G1/S-Specific Transcription; GABA synthesis, release, reuptake and degradation; Golgi Associated Vesicle Biogenesis; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; L1CAM interactions; Late endosomal microautophagy; Lipophagy; Lysosome Vesicle Biogenesis; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of fat-soluble vitamins; Metabolism of folate and pterines; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; Nervous system development; Neuronal System; Neurotransmitter release cycle; Neutrophil degranulation; Post-translational protein modification; Processing of Capped Intron-Containing Pre-mRNA; Protein methylation; Regulation of HSF1-mediated heat shock response; Regulation of mRNA stability by proteins that bind AU-rich elements; Retinoid metabolism and transport; Selective autophagy; Sensory Perception; Signaling by Interleukins; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transmission across Chemical Synapses; Vesicle-mediated transport; Visual phototransduction; Vitamin D (calciferol) metabolism; mRNA Splicing; mRNA Splicing - Major Pathway; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K95402279","pert_iname":"geranylgeraniol","canonical_smiles":"CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO","inchi_key":"OJISWRZIEWCUBN-QIRCYJPOSA-N","is_touchstone":1,"pubchem_cid":"5281365","chembl_id":"CHEMBL478589","molregno":505954,"PubChem_ID":5281365,"pref_name":"GERANYLGERANIOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"geranylgeraniol","MOAclue":"Farnesyltransferase inhibitor","mergeMOA":"Farnesyltransferase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16263608","pert_iname":"GGTI-297","canonical_smiles":"CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12)C(O)=O","inchi_key":"PKMVDYSKPDHRLR-KOSHJBKYSA-N","is_touchstone":0,"pubchem_cid":"9956145","NameAliasMer":"GGTI-297","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26117720","pert_iname":"gingerol","canonical_smiles":"CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1","inchi_key":"NLDDIKRKFXEWBK-AWEZNQCLSA-N","is_touchstone":1,"pubchem_cid":"442793","chembl_id":"CHEMBL402978","molregno":425474,"PubChem_ID":442793,"pref_name":"GINGEROL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"gingerol","MOAclue":"Nitric oxide synthase inhibitor","mergeMOA":"Nitric oxide synthase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A94702766","pert_iname":"ginkgolide-a","canonical_smiles":"C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C33[C@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O","inchi_key":"FPUXKXIZEIDQKW-VTPWKYHPSA-N","NameAliasMer":"ginkgolide-a","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A65550283","pert_iname":"ginsenoside","canonical_smiles":"CC(=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C3CCC4(C)C3C(O)CC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C(C)(C)C6CCC54C)C","inchi_key":"JDCPEKQWFDWQLI-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"100018","NameAliasMer":"ginsenoside","MOAclue":"Steroid hormone receptor agonist","mergeMOA":"Steroid hormone receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34341643","pert_iname":"glasdegib","canonical_smiles":"CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc(cc1)C#N","inchi_key":"SFNSLLSYNZWZQG-VQIMIIECSA-N","NameAliasMer":"glasdegib","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70131229","pert_iname":"glucosamine","canonical_smiles":"N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O","inchi_key":"MSWZFWKMSRAUBD-UKFBFLRUSA-N","is_touchstone":0,"pubchem_cid":"445621","chembl_id":"CHEMBL606759","molregno":610123,"PubChem_ID":445621,"pref_name":"GLUCOSAMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"indication_class":"Pharmaceutic Aid","withdrawn_flag":0,"NameAliasMer":"glucosamine","t_gn_sym":"IFNG; MMP9; NFKB2; TNF","mergeTargets":"IFNG; MMP9; NFKB2; TNF","Ntar":4,"isLAD":true,"Target_pathway":"Activation of Matrix Metalloproteinases; Assembly of collagen fibrils and other multimeric structures; Axon guidance; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Cell recruitment (pro-inflammatory response); Chromatin modifying enzymes; Chromatin organization; Collagen degradation; Collagen formation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Degradation of the extracellular matrix; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ESR-mediated signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NIK-->noncanonical NF-kB signaling; Nervous system development; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs); Regulation of IFNG signaling; Regulation of TNFR1 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX1; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs"}
{"pert_id":"BRD-K85903480","pert_iname":"glutamyldopamine","canonical_smiles":"N[C@H](CCC(=O)NCCc1ccc(O)c(O)c1)C(O)=O","inchi_key":"GWXHLUFZIKVZOE-SECBINFHSA-N","is_touchstone":0,"pubchem_cid":"73707617","NameAliasMer":"glutamyldopamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16701932","pert_iname":"Gly-Gly-PALO","canonical_smiles":"NCC(=O)NCC(=O)N[C@@H](CCCNC(=O)CP(O)(O)=O)C(O)=O","inchi_key":"AVSPMOKNUVRQBF-ZETCQYMHSA-N","NameAliasMer":"Gly-Gly-PALO","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73866522","pert_iname":"glycerol","canonical_smiles":"OCC(O)CO","inchi_key":"PEDCQBHIVMGVHV-UHFFFAOYSA-N","NameAliasMer":"glycerol","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K54771420","pert_iname":"glycocholic-acid","canonical_smiles":"C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","inchi_key":"RFDAIACWWDREDC-RGWSMLPJSA-N","is_touchstone":1,"pubchem_cid":"10140","chembl_id":"CHEMBL411070","molregno":442313,"PubChem_ID":10140,"pref_name":"GLYCOCHOLIC ACID","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"glycocholic-acid","MOAclue":"Cholesterol inhibitor","mergeMOA":"Cholesterol inhibitor","t_gn_sym":"FABP6","mergeTargets":"FABP6","Ntar":1,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Metabolism; Metabolism of lipids; Metabolism of steroids; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Recycling of bile acids and salts; Signal Transduction; Signaling by Nuclear Receptors; Triglyceride catabolism; Triglyceride metabolism"}
{"pert_id":"BRD-K05485208","pert_iname":"gossypin","canonical_smiles":"OC[C@H]1O[C@@H](Oc2c(O)cc(O)c3c2oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O","inchi_key":"SJRXVLUZMMDCNG-KKPQBLLMSA-N","is_touchstone":0,"pubchem_cid":"5281621","chembl_id":"CHEMBL402915","molregno":423365,"PubChem_ID":5281621,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"gossypin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A41250203","pert_iname":"GP-42","canonical_smiles":"COc1cc(C=CC(=O)N2C(CC=CC2=O)c2cccnc2)cc(OC)c1OC","inchi_key":"NOGYLJPOBZIXGR-MDZDMXLPSA-N","is_touchstone":0,"pubchem_cid":"73707393","NameAliasMer":"GP-42","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83023055","pert_iname":"GR-135531","canonical_smiles":"COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1","inchi_key":"MPZVHKLZCUEJFO-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4284525","chembl_id":"CHEMBL504585","molregno":485540,"PubChem_ID":4284525,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GR-135531","MOAclue":"Melatonin receptor agonist","mergeMOA":"Melatonin receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00184207","pert_iname":"GR-206","canonical_smiles":"O=Cc1c2[nH]c3ccccc3c2cc4[nH]c5ccccc5c14","inchi_key":"OTWFDHQTFRXSAK-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"1863","chembl_id":"CHEMBL472031","molregno":517510,"PubChem_ID":1863,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GR-206","MOAclue":"Aryl hydrocarbon receptor ligand","mergeMOA":"Aryl hydrocarbon receptor ligand","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26005076","pert_iname":"gramine","canonical_smiles":"CN(C)Cc1c[nH]c2ccccc12","inchi_key":"OCDGBSUVYYVKQZ-UHFFFAOYSA-N","NameAliasMer":"gramine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92683369","pert_iname":"graveoline","canonical_smiles":"Cn1c(cc(=O)c2ccccc12)c3ccc4OCOc4c3","inchi_key":"COBBNRKBTCBWQP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"353825","chembl_id":"CHEMBL1371756","molregno":795640,"PubChem_ID":353825,"pref_name":"GRAVEOLINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"graveoline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24943235","pert_iname":"grazoprevir","canonical_smiles":"COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4CC4)Oc3nc2c1)C(C)(C)C","inchi_key":"OBMNJSNZOWALQB-NCQNOWPTSA-N","NameAliasMer":"grazoprevir","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08273968","pert_iname":"griseofulvin","canonical_smiles":"COc1cc(OC)c(Cl)c2O[C@]3([C@H](C)CC(=O)C=C3OC)C(=O)c12","inchi_key":"DDUHZTYCFQRHIY-RBHXEPJQSA-N","is_touchstone":1,"pubchem_cid":"441140","chembl_id":"CHEMBL562","molregno":16303,"PubChem_ID":441140,"DrugBank_ID":"DB00400","pref_name":"GRISEOFULVIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1962,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Antifungal","withdrawn_flag":0,"mechanism_of_action":"Tubulin inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"griseofulvin","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"KRT12; KRT16","mergeTargets":"KRT12; KRT16","Ntar":2,"isLAD":false,"Target_pathway":"Developmental Biology; Keratinization"}
{"pert_id":"BRD-K12423485","pert_iname":"griseofulvin","canonical_smiles":"COc1cc(OC)c(Cl)c2O[C@@]3([C@H](C)CC(=O)C=C3OC)C(=O)c12","inchi_key":"DDUHZTYCFQRHIY-CQLKUDPESA-N","is_touchstone":1,"pubchem_cid":"441140","chembl_id":"CHEMBL562","molregno":16303,"PubChem_ID":441140,"DrugBank_ID":"DB00400","pref_name":"GRISEOFULVIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1962,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Antifungal","withdrawn_flag":0,"mechanism_of_action":"Tubulin inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"griseofulvin","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"KRT12; KRT16","mergeTargets":"KRT12; KRT16","Ntar":2,"isLAD":false,"Target_pathway":"Developmental Biology; Keratinization"}
{"pert_id":"BRD-U24835547","pert_iname":"GSK-1059615","canonical_smiles":"C1=CC2=NC=CC(=C2C=C1C=C3C(=O)NC(=O)S3)C4=CC=NC=C4","inchi_key":"QDITZBLZQQZVEE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"23658330","NameAliasMer":"GSK-1059615","MOAclue":"PI3K inhibitor","mergeMOA":"PI3K inhibitor","t_gn_sym":"PIK3CA; PIK3CG","mergeTargets":"PIK3CA; PIK3CG","Ntar":2,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K02708799","pert_iname":"GSK-1059615","canonical_smiles":"O=C1NC(=O)C(S1)=C/c1ccc2nccc(-c3ccncc3)c2c1","inchi_key":"QDITZBLZQQZVEE-MHWRWJLKSA-N","is_touchstone":0,"pubchem_cid":"23658330","NameAliasMer":"GSK-1059615","MOAclue":"PI3K inhibitor","mergeMOA":"PI3K inhibitor","t_gn_sym":"PIK3CA; PIK3CG","mergeTargets":"PIK3CA; PIK3CG","Ntar":2,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K06750613","pert_iname":"GSK-1059615","canonical_smiles":"O=C1NC(=O)C(S1)=Cc1ccc2nccc(-c3ccncc3)c2c1","inchi_key":"QDITZBLZQQZVEE-YBEGLDIGSA-N","is_touchstone":0,"pubchem_cid":"23658330","NameAliasMer":"GSK-1059615","MOAclue":"PI3K inhibitor","mergeMOA":"PI3K inhibitor","t_gn_sym":"PIK3CA; PIK3CG","mergeTargets":"PIK3CA; PIK3CG","Ntar":2,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K60341624","pert_iname":"GSK-1292263","canonical_smiles":"CC(C)c1noc(n1)N1CCC(COc2ccc(nc2)-c2ccc(cc2)S(C)(=O)=O)CC1","inchi_key":"AYJRTVVIBJSSKN-UHFFFAOYSA-N","NameAliasMer":"GSK-1292263","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06749501","pert_iname":"GSK-1838705A","canonical_smiles":"CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3N(CCc3cc2OC)C(=O)CN(C)C)nc2[nH]ccc12","inchi_key":"HZTYDQRUAWIZRE-UHFFFAOYSA-N","NameAliasMer":"GSK-1838705A","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25412176","pert_iname":"GSK-2110183","canonical_smiles":"Cn1ncc(Cl)c1-c1cc(sc1Cl)C(=O)N[C@H](CN)Cc1cccc(F)c1","inchi_key":"AFJRDFWMXUECEW-LBPRGKRZSA-N","NameAliasMer":"GSK-2110183","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42918627","pert_iname":"GSK-2126458","canonical_smiles":"COc1nccc(-c2ccc3nccc(-c4ccnnc4)c3c2)c1NS(=O)(=O)c1ccc(F)cc1F","inchi_key":"NPPBBAURRJGWEH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"52914946","NameAliasMer":"GSK-2126458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37590257","pert_iname":"GSK-256066","canonical_smiles":"COc1cccc(Nc2c(cnc3c(C)cc(cc23)S(=O)(=O)c2cccc(c2)C(=O)N(C)C)C(N)=O)c1","inchi_key":"JFHROPTYMMSOLG-UHFFFAOYSA-N","NameAliasMer":"GSK-256066","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49215523","pert_iname":"GSK-2636771","canonical_smiles":"Cc1nc2c(cc(cc2n1Cc1cccc(c1C)C(F)(F)F)N1CCOCC1)C(O)=O","inchi_key":"XTKLTGBKIDQGQL-UHFFFAOYSA-N","NameAliasMer":"GSK-2636771","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21867462","pert_iname":"GSK-2816126","canonical_smiles":"CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O","inchi_key":"FKSFKBQGSFSOSM-QFIPXVFZSA-N","NameAliasMer":"GSK-2816126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89015388","pert_iname":"GSK-923295","canonical_smiles":"CC(C)Oc1ccc(cc1Cl)C(=O)N[C@H](CNC(=O)CN(C)C)Cc1ccc(cc1)-c1cn2cccc([C@H](C)O)c2n1","inchi_key":"WHMXDBPHBVLYRC-OFVILXPXSA-N","NameAliasMer":"GSK-923295","t_gn_sym":"CENPE","mergeTargets":"CENPE","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; COPI-dependent Golgi-to-ER retrograde traffic; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; EML4 and NUDC in mitotic spindle formation; Factors involved in megakaryocyte development and platelet production; Golgi-to-ER retrograde transport; Hemostasis; Immune System; Intra-Golgi and retrograde Golgi-to-ER traffic; Kinesins; M Phase; MHC class II antigen presentation; Membrane Trafficking; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; RHO GTPase Effectors; RHO GTPases Activate Formins; Resolution of Sister Chromatid Cohesion; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Vesicle-mediated transport"}
{"pert_id":"BRD-K32847255","pert_iname":"GSK-J1","canonical_smiles":"C1CN(CCC2=CC=CC=C21)C3=CC(=NC(=N3)C4=CC=CC=N4)NCCC(=O)[O-]","inchi_key":"AVZCPICCWKMZDT-UHFFFAOYSA-M","NameAliasMer":"GSK-J1","t_gn_sym":"KDM6B; UTY","mergeTargets":"KDM6B; UTY","Ntar":2,"isLAD":false,"Target_pathway":"Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; HDMs demethylate histones; Oxidative Stress Induced Senescence"}
{"pert_id":"BRD-K82484347","pert_iname":"GSK-J2","canonical_smiles":"C1CN(CCC2=CC=CC=C21)C3=CC(=NC(=N3)C4=CN=CC=C4)NCCC(=O)[O-]","inchi_key":"LJIFOCRGDDQFJF-UHFFFAOYSA-M","NameAliasMer":"GSK-J2","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96282009","pert_iname":"guaiacol","canonical_smiles":"COc1ccccc1O","inchi_key":"LHGVFZTZFXWLCP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"460","chembl_id":"CHEMBL13766","molregno":13476,"PubChem_ID":460,"DrugBank_ID":"DB11359","pref_name":"GUAIACOL","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"guaiacol","t_gn_sym":"ALB; COMT","mergeTargets":"ALB; COMT","Ntar":2,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytoprotection by HMOX1; Disease; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; HDL remodeling; Heme biosynthesis; Heme degradation; Hemostasis; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Methylation; Neuronal System; Neurotransmitter clearance; Phase II - Conjugation of compounds; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; SLC-mediated transmembrane transport; Scavenging of heme from plasma; Transmission across Chemical Synapses; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-A90515964","pert_iname":"guaifenesin","canonical_smiles":"COc1ccccc1OCC(O)CO","inchi_key":"HSRJKNPTNIJEKV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3516","chembl_id":"CHEMBL980","molregno":100157,"PubChem_ID":3516,"DrugBank_ID":"DB00874","pref_name":"GUAIFENESIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2002,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":2,"indication_class":"Expectorant","withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"guaifenesin","MOAclue":"Expectorant","mergeMOA":"Expectorant; Unknown","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67847053","pert_iname":"guanabenz","canonical_smiles":"NC(=N)NN=Cc1c(Cl)cccc1Cl","inchi_key":"WDZVGELJXXEGPV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3517","chembl_id":"CHEMBL1313657","molregno":737541,"PubChem_ID":3517,"DrugBank_ID":"DB00629","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"guanabenz","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA2B; ADRA2C","mergeTargets":"ADRA2B; ADRA2C","Ntar":2,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K62676709","pert_iname":"guanethidine","canonical_smiles":"NC(=N)NCCN1CCCCCCC1","inchi_key":"ACGDKVXYNVEAGU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707360","NameAliasMer":"guanethidine","t_gn_sym":"DBH; SLC6A2; TH","mergeTargets":"DBH; SLC6A2; TH","Ntar":3,"isLAD":false,"Target_pathway":"Catecholamine biosynthesis; Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Na+/Cl- dependent neurotransmitter transporters; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-M18219129","pert_iname":"guanethidine","canonical_smiles":"NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN1CCCCCCC1","inchi_key":"CFNALAYLIAMBNX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707360","NameAliasMer":"guanethidine","t_gn_sym":"DBH; SLC6A2; TH","mergeTargets":"DBH; SLC6A2; TH","Ntar":3,"isLAD":false,"Target_pathway":"Catecholamine biosynthesis; Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Na+/Cl- dependent neurotransmitter transporters; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K01980392","pert_iname":"guvacine","canonical_smiles":"OC(=O)C1=CCCNC1","inchi_key":"QTDZOWFRBNTPQR-UHFFFAOYSA-N","NameAliasMer":"guvacine","t_gn_sym":"SLC6A1; SLC6A11; SLC6A12; SLC6A13","mergeTargets":"SLC6A1; SLC6A11; SLC6A12; SLC6A13","Ntar":4,"isLAD":false,"Target_pathway":"Amino acid transport across the plasma membrane; Creatine metabolism; GABA synthesis, release, reuptake and degradation; Metabolism; Metabolism of amino acids and derivatives; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Reuptake of GABA; SLC-mediated transmembrane transport; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K24242599","pert_iname":"GW-2580","canonical_smiles":"COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1","inchi_key":"MYQAUKPBNJWPIE-UHFFFAOYSA-N","NameAliasMer":"GW-2580","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78086729","pert_iname":"GW-788388","canonical_smiles":"O=C(NC1CCOCC1)c1ccc(cc1)-c1cc(ccn1)-c1c[nH]nc1-c1ccccn1","inchi_key":"SAGZIBJAQGBRQA-UHFFFAOYSA-N","NameAliasMer":"GW-788388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26823213","pert_iname":"GW-842166","canonical_smiles":"FC(F)(F)c1nc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1","inchi_key":"TWQYWUXBZHPIIV-UHFFFAOYSA-N","NameAliasMer":"GW-842166","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35329391","pert_iname":"GZD-824","canonical_smiles":"CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1","inchi_key":"TZKBVRDEOITLRB-UHFFFAOYSA-N","NameAliasMer":"GZD-824","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A55756846","pert_iname":"H-7","canonical_smiles":"CC1CNCCN1S(=O)(=O)c2cccc3cnccc23","inchi_key":"BDVFVCGFMNCYPV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"9862218","chembl_id":"CHEMBL1256679","molregno":705670,"PubChem_ID":9862218,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"H-7","MOAclue":"PKA inhibitor","mergeMOA":"PKA inhibitor","t_gn_sym":"PKIA; PRKACA; PRKAR1A","mergeTargets":"PKIA; PRKACA; PRKAR1A","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ALK mutants bind TKIs; AURKA Activation by TPX2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G-protein mediated events; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucose metabolism; Glycolysis; HDL assembly; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PKA-mediated phosphorylation of key metabolic factors; PLC beta mediated events; Pervasive developmental disorders; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Post NMDA receptor activation events; RET signaling; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; Rap1 signalling; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of glycolysis by fructose 2,6-bisphosphate metabolism; Regulation of insulin secretion; Signal Transduction; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; VEGFA-VEGFR2 Pathway; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-K18742343","pert_iname":"H-8","canonical_smiles":"CNCCNS(=O)(=O)c1cccc2cnccc12","inchi_key":"PJWUXKNZVMEPPH-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3540","chembl_id":"CHEMBL148333","molregno":243485,"PubChem_ID":3540,"DrugBank_ID":"DB07997","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"H-8","MOAclue":"PKA inhibitor","mergeMOA":"PKA inhibitor","t_gn_sym":"PKIA; PRKACA","mergeTargets":"PKIA; PRKACA","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Developmental Biology; Disease; Disorders of Developmental Biology; Disorders of Nervous System Development; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G-protein mediated events; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucose metabolism; Glycolysis; HDL assembly; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PKA-mediated phosphorylation of key metabolic factors; PLC beta mediated events; Pervasive developmental disorders; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Post NMDA receptor activation events; RET signaling; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; Rap1 signalling; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of glycolysis by fructose 2,6-bisphosphate metabolism; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; VEGFA-VEGFR2 Pathway; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-K05434375","pert_iname":"HA-1004","canonical_smiles":"NC(=N)NCCNS(=O)(=O)c1cccc2cnccc12","inchi_key":"MZNDNBFMSVMUCX-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3546","chembl_id":"CHEMBL143054","molregno":234365,"PubChem_ID":3546,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"HA-1004","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","Ntar":0,"isLAD":true}
{"pert_id":"BRD-A18932057","pert_iname":"haematoxylin-pentaacetate","canonical_smiles":"CC(=O)Oc1ccc2C3c4cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c4CC3(O)COc2c1OC(=O)C","inchi_key":"JXUGSXOSZMZDGF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6708558","chembl_id":"CHEMBL1528876","molregno":952760,"PubChem_ID":6708558,"pref_name":"HAEMATOXYLIN PENTAACETATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"haematoxylin-pentaacetate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A51964809","pert_iname":"halofantrine","canonical_smiles":"CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F","inchi_key":"FOHHNHSLJDZUGQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"37392","NameAliasMer":"halofantrine","t_gn_sym":"KCNH2; KCNN4","mergeTargets":"KCNH2; KCNN4","Ntar":2,"isLAD":false,"Target_pathway":"Ca2+ activated K+ channels; Cardiac conduction; Muscle contraction; Neuronal System; Phase 3 - rapid repolarisation; Potassium Channels; Voltage gated Potassium channels"}
{"pert_id":"BRD-K13238168","pert_iname":"haloprogin","canonical_smiles":"Clc1cc(Cl)c(OCC#CI)cc1Cl","inchi_key":"CTETYYAZBPJBHE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3561","chembl_id":"CHEMBL1289","molregno":253862,"PubChem_ID":3561,"DrugBank_ID":"DB00793","pref_name":"HALOPROGIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1967,"availability_type":0,"indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Cell membrane inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Disrupts cell membrane","NameAliasMer":"haloprogin","mergeMOA":"Cell membrane inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64517075","pert_iname":"heliomycin","canonical_smiles":"Cc1cc(O)c2C(=O)c3c(O)cc(O)c4C(=O)C(C)(C)c5cc(O)c1c2c5-c34","inchi_key":"ABLACSIRCKEUOB-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5282060","NameAliasMer":"heliomycin","MOAclue":"ATP synthase inhibitor","mergeMOA":"ATP synthase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A08709697","pert_iname":"heliotrine","canonical_smiles":"CO[C@H](C)C(O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21","inchi_key":"LMFKRLGHEKVMNT-GVCFFYALSA-N","is_touchstone":1,"pubchem_cid":"906426","chembl_id":"CHEMBL2165593","molregno":1429032,"PubChem_ID":906426,"pref_name":"HELIOTRINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"heliotrine","MOAclue":"Pyrrolizidine alkaloid","mergeMOA":"Pyrrolizidine alkaloid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A63998256","pert_iname":"helveticoside","canonical_smiles":"C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)OC2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6","inchi_key":"QBILRDAMJUPXCX-RIBQKGKFSA-N","is_touchstone":1,"pubchem_cid":"441860","NameAliasMer":"helveticoside","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP1A1","mergeTargets":"ATP1A1","Ntar":1,"isLAD":false,"Target_pathway":"Cardiac conduction; Disease; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; SARS-CoV Infections; Transport of small molecules"}
{"pert_id":"BRD-A32988684","pert_iname":"heptaminol","canonical_smiles":"CC(N)CCCC(C)(C)O","inchi_key":"LREQLEBVOXIEOM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3590","chembl_id":"CHEMBL2111076","molregno":1383516,"PubChem_ID":3590,"DrugBank_ID":"DB13574","pref_name":"HEPTAMINOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"heptaminol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A77050075","pert_iname":"heraclenol","canonical_smiles":"CC(C)(O)C(O)COc1c2occc2cc3ccc(=O)oc13","inchi_key":"FOINLJRVEBYARJ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"328236","chembl_id":"CHEMBL454062","molregno":444000,"PubChem_ID":328236,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"heraclenol","MOAclue":"Vitamin K antagonist","mergeMOA":"Vitamin K antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81209159","pert_iname":"herniarin","canonical_smiles":"COc1ccc2ccc(=O)oc2c1","inchi_key":"LIIALPBMIOVAHH-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"10748","chembl_id":"CHEMBL49732","molregno":78161,"PubChem_ID":10748,"pref_name":"HERNIARIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"herniarin","MOAclue":"Acetylcholinesterase inhibitor","mergeMOA":"Acetylcholinesterase inhibitor","t_gn_sym":"ACHE; CA1; CA12; CA14; CA4; CA6; CA9","mergeTargets":"ACHE; CA1; CA12; CA14; CA4; CA6; CA9","Ntar":7,"isLAD":false,"Target_pathway":"Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Glycerophospholipid biosynthesis; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; O2/CO2 exchange in erythrocytes; Peptide hormone metabolism; Phospholipid metabolism; Regulation of gene expression by Hypoxia-inducible Factor; Reversible hydration of carbon dioxide; Signaling by Interleukins; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K30553453","pert_iname":"hesperetin","canonical_smiles":"COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1","inchi_key":"AIONOLUJZLIMTK-AWEZNQCLSA-N","NameAliasMer":"hesperetin","t_gn_sym":"DGAT1; MTTP; SHBG; SOAT1; SOAT2","mergeTargets":"DGAT1; MTTP; SHBG; SOAT1; SOAT2","Ntar":5,"isLAD":false,"Target_pathway":"Acyl chain remodeling of DAG and TAG; Chylomicron assembly; Glycerophospholipid biosynthesis; Immune System; Innate Immune System; LDL clearance; Metabolism; Metabolism of lipids; Neutrophil degranulation; Phospholipid metabolism; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Transport of small molecules; Triglyceride biosynthesis; Triglyceride metabolism; VLDL assembly"}
{"pert_id":"BRD-K93633846","pert_iname":"hesperidin","canonical_smiles":"COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1","inchi_key":"QUQPHWDTPGMPEX-REDIAKJPSA-N","is_touchstone":1,"pubchem_cid":"10621","chembl_id":"CHEMBL449317","molregno":442830,"PubChem_ID":10621,"DrugBank_ID":"DB04703","pref_name":"HESPERIDIN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"hesperidin","MOAclue":"Flavanone glycoside","mergeMOA":"Flavanone glycoside","t_gn_sym":"AURKB; CACNA1B","mergeTargets":"AURKB; CACNA1B","Ntar":2,"isLAD":true,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; EML4 and NUDC in mitotic spindle formation; Gene expression (Transcription); Generic Transcription Pathway; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Neuronal System; Post-translational protein modification; Presynaptic depolarization and calcium channel opening; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Regulation of MECP2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K38903228","pert_iname":"hesperidin","canonical_smiles":"COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2","inchi_key":"QUQPHWDTPGMPEX-QJBIFVCTSA-N","is_touchstone":1,"pubchem_cid":"10621","chembl_id":"CHEMBL449317","molregno":442830,"PubChem_ID":10621,"DrugBank_ID":"DB04703","pref_name":"HESPERIDIN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"hesperidin","MOAclue":"Flavanone glycoside","mergeMOA":"Flavanone glycoside","t_gn_sym":"AURKB; CACNA1B","mergeTargets":"AURKB; CACNA1B","Ntar":2,"isLAD":true,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; EML4 and NUDC in mitotic spindle formation; Gene expression (Transcription); Generic Transcription Pathway; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Neuronal System; Post-translational protein modification; Presynaptic depolarization and calcium channel opening; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Regulation of MECP2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K99792991","pert_iname":"hexachlorophene","canonical_smiles":"Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl","inchi_key":"ACGUYXCXAPNIKK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3598","chembl_id":"CHEMBL496","molregno":8167,"PubChem_ID":3598,"DrugBank_ID":"DB00756","pref_name":"HEXACHLOROPHENE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1949,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Anti-Infective, Topical; Detergent","withdrawn_flag":0,"mechanism_of_action":"Bacterial enoyl-[acyl-carrier-protein] reductase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Broad spectrum","NameAliasMer":"hexachlorophene","mergeMOA":"Bacterial enoyl-[acyl-carrier-protein] reductase inhibitor","t_gn_sym":"GLUD1; SDHD","mergeTargets":"GLUD1; SDHD","Ntar":2,"isLAD":false,"Target_pathway":"Citric acid cycle (TCA cycle); Glutamate and glutamine metabolism; Metabolism; Metabolism of amino acids and derivatives; Mitochondrial biogenesis; Organelle biogenesis and maintenance; Pyruvate metabolism and Citric Acid (TCA) cycle; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis"}
{"pert_id":"BRD-K10598093","pert_iname":"hexamethonium","canonical_smiles":"C[N+](C)(C)CCCCCC[N+](C)(C)C","inchi_key":"VZJFGSRCJCXDSG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"23723027","NameAliasMer":"hexamethonium","t_gn_sym":"CHRNA2","mergeTargets":"CHRNA2","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K04710043","pert_iname":"hexamethylenebisacetamide","canonical_smiles":"CC(=O)NCCCCCCNC(=O)C","inchi_key":"BNQSTAOJRULKNX-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3616","chembl_id":"CHEMBL291481","molregno":92623,"PubChem_ID":3616,"pref_name":"HEXAMETHYLENEBISACETAMIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hexamethylenebisacetamide","MOAclue":"AKT inhibitor; Differentiation inducer; NFkB pathway inhibitor","mergeMOA":"AKT inhibitor; Differentiation inducer; NFkB pathway inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A18605525","pert_iname":"hexetidine","canonical_smiles":"CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1","inchi_key":"DTOUUUZOYKYHEP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3607","chembl_id":"CHEMBL144673","molregno":240864,"PubChem_ID":3607,"DrugBank_ID":"DB08958","pref_name":"HEXETIDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-tidine","usan_stem_definition":"H2-receptor antagonists (cimetidine type)","withdrawn_flag":0,"NameAliasMer":"hexetidine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99946902","pert_iname":"hexylresorcinol","canonical_smiles":"CCCCCCc1ccc(O)cc1O","inchi_key":"WFJIVOKAWHGMBH-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3610","chembl_id":"CHEMBL443605","molregno":471514,"PubChem_ID":3610,"DrugBank_ID":"DB11254","pref_name":"HEXYLRESORCINOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"indication_class":"Anthelmintic","withdrawn_flag":0,"NameAliasMer":"hexylresorcinol","MOAclue":"Local anesthetic","mergeMOA":"Local anesthetic","t_gn_sym":"TGM2; TOP1; TYR","mergeTargets":"TGM2; TOP1; TYR","Ntar":3,"isLAD":false,"Target_pathway":"Melanin biosynthesis; Metabolism; Metabolism of amino acids and derivatives; Metabolism of proteins; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins"}
{"pert_id":"BRD-K20526256","pert_iname":"HG-14-10-04","canonical_smiles":"CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)C5=CNC6=CC=CC=C65)Cl)OC","inchi_key":"HRYNCLKDKCPYBF-UHFFFAOYSA-N","NameAliasMer":"HG-14-10-04","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93747373","pert_iname":"HG-5-113-01","canonical_smiles":"CNC(=O)c1ccc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)nc1","inchi_key":"INAFQGYNNQIERK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25226483","NameAliasMer":"HG-5-113-01","MOAclue":"Protein kinase inhibitor","mergeMOA":"Protein kinase inhibitor","t_gn_sym":"ABL1; LTK; STK10","mergeTargets":"ABL1; LTK; STK10","Ntar":3,"isLAD":false,"Target_pathway":"Axon guidance; Cell Cycle; Cell Cycle, Mitotic; Cyclin D associated events in G1; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; FCGR3A-mediated phagocytosis; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G1 Phase; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; Mitotic G1 phase and G1/S transition; Myogenesis; Nervous system development; Neutrophil degranulation; Parasite infection; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of actin dynamics for phagocytic cup formation; Role of ABL in ROBO-SLIT signaling; Signal Transduction; Signaling by ROBO receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-U82589721","pert_iname":"HG-5-113-01","canonical_smiles":"restricted","inchi_key":"restricted","is_touchstone":0,"pubchem_cid":"25226483","NameAliasMer":"HG-5-113-01","MOAclue":"Protein kinase inhibitor","mergeMOA":"Protein kinase inhibitor","t_gn_sym":"ABL1; LTK; STK10","mergeTargets":"ABL1; LTK; STK10","Ntar":3,"isLAD":false,"Target_pathway":"Axon guidance; Cell Cycle; Cell Cycle, Mitotic; Cyclin D associated events in G1; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; FCGR3A-mediated phagocytosis; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G1 Phase; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; Mitotic G1 phase and G1/S transition; Myogenesis; Nervous system development; Neutrophil degranulation; Parasite infection; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of actin dynamics for phagocytic cup formation; Role of ABL in ROBO-SLIT signaling; Signal Transduction; Signaling by ROBO receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K06569345","pert_iname":"HG-5-88-01","canonical_smiles":"COc1cc(ccc1Nc1nc(N)c(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)C(N)=O","inchi_key":"IMEGLYUXMGWVQA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25226117","chembl_id":"CHEMBL3392893","molregno":1826844,"PubChem_ID":25226117,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"HG-5-88-01","MOAclue":"Protein kinase inhibitor","mergeMOA":"Protein kinase inhibitor","t_gn_sym":"ADCK4; EGFR","mergeTargets":"ADCK4; EGFR","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-U44700465","pert_iname":"HG-5-88-01","canonical_smiles":"restricted","inchi_key":"restricted","is_touchstone":0,"pubchem_cid":"25226117","chembl_id":"CHEMBL3392893","molregno":1826844,"PubChem_ID":25226117,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"HG-5-88-01","MOAclue":"Protein kinase inhibitor","mergeMOA":"Protein kinase inhibitor","t_gn_sym":"ADCK4; EGFR","mergeTargets":"ADCK4; EGFR","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-U51024685","pert_iname":"HG-6-64-01","canonical_smiles":"CC1=CC=C(C(NC2=CC=C(CN3CCN(CC)CC3)C(C(F)(F)F)=C2)=O)C=C1/C=C/C4=C(OC)C5=C(NC=C5)N=C4","inchi_key":"UMBFDGUGXMOMHX-BQYQJAHWSA-N","is_touchstone":0,"pubchem_cid":"53302361","NameAliasMer":"HG-6-64-01","MOAclue":"RAF inhibitor","mergeMOA":"RAF inhibitor","t_gn_sym":"ABL1; BRAF; CSF1R; EGFR; FLT3; KIT; MAPK11; PDGFRB; RET","mergeTargets":"ABL1; BRAF; CSF1R; EGFR; FLT3; KIT; MAPK11; PDGFRB; RET","Ntar":9,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downstream signal transduction; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ERK/MAPK targets; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; G alpha (q) signalling events; G1 Phase; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gain-of-function MRAS complexes activate RAF signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Insulin receptor signalling cascade; Interleukin-17 signaling; Intracellular signaling by second messengers; KIT mutants bind TKIs; KSRP (KHSRP) binds and destabilizes mRNA; KW2449-resistant FLT3 mutants; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; Membrane Trafficking; Metabolism of RNA; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Nilotinib-resistant KIT mutants; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; Other interleukin signaling; Oxidative Stress Induced Senescence; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Prolonged ERK activation events; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regorafenib-resistant KIT mutants; Regulation of KIT signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of actin dynamics for phagocytic cup formation; Regulation of mRNA stability by proteins that bind AU-rich elements; Role of ABL in ROBO-SLIT signaling; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHOC2 M1731 mutant abolishes MRAS complex function; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by FLT3 ITD and TKD mutants; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MRAS-complex mutants; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PDGF; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by extracellular domain mutants of KIT; Signaling by high-kinase activity BRAF mutants; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Signalling to p38 via RIT and RIN; Sorafenib-resistant KIT mutants; Spry regulation of FGF signaling; Sunitinib-resistant KIT mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGFA-VEGFR2 Pathway; Vesicle-mediated transport; activated TAK1 mediates p38 MAPK activation; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; p38MAPK events; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K98762074","pert_iname":"HG-6-64-01","canonical_smiles":"CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C=Cc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1","inchi_key":"UMBFDGUGXMOMHX-BQYQJAHWSA-N","is_touchstone":0,"pubchem_cid":"53302361","NameAliasMer":"HG-6-64-01","MOAclue":"RAF inhibitor","mergeMOA":"RAF inhibitor","t_gn_sym":"ABL1; BRAF; CSF1R; EGFR; FLT3; KIT; MAPK11; PDGFRB; RET","mergeTargets":"ABL1; BRAF; CSF1R; EGFR; FLT3; KIT; MAPK11; PDGFRB; RET","Ntar":9,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downstream signal transduction; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ERK/MAPK targets; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; G alpha (q) signalling events; G1 Phase; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gain-of-function MRAS complexes activate RAF signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Insulin receptor signalling cascade; Interleukin-17 signaling; Intracellular signaling by second messengers; KIT mutants bind TKIs; KSRP (KHSRP) binds and destabilizes mRNA; KW2449-resistant FLT3 mutants; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; Membrane Trafficking; Metabolism of RNA; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Nilotinib-resistant KIT mutants; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; Other interleukin signaling; Oxidative Stress Induced Senescence; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Prolonged ERK activation events; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regorafenib-resistant KIT mutants; Regulation of KIT signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of actin dynamics for phagocytic cup formation; Regulation of mRNA stability by proteins that bind AU-rich elements; Role of ABL in ROBO-SLIT signaling; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHOC2 M1731 mutant abolishes MRAS complex function; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by FLT3 ITD and TKD mutants; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MRAS-complex mutants; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PDGF; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by extracellular domain mutants of KIT; Signaling by high-kinase activity BRAF mutants; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Signalling to p38 via RIT and RIN; Sorafenib-resistant KIT mutants; Spry regulation of FGF signaling; Sunitinib-resistant KIT mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGFA-VEGFR2 Pathway; Vesicle-mediated transport; activated TAK1 mediates p38 MAPK activation; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; p38MAPK events; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-U37049823","pert_iname":"HG-6-64-01","canonical_smiles":"restricted","inchi_key":"restricted","is_touchstone":0,"pubchem_cid":"53302361","NameAliasMer":"HG-6-64-01","MOAclue":"RAF inhibitor","mergeMOA":"RAF inhibitor","t_gn_sym":"ABL1; BRAF; CSF1R; EGFR; FLT3; KIT; MAPK11; PDGFRB; RET","mergeTargets":"ABL1; BRAF; CSF1R; EGFR; FLT3; KIT; MAPK11; PDGFRB; RET","Ntar":9,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downstream signal transduction; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ERK/MAPK targets; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; G alpha (q) signalling events; G1 Phase; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gain-of-function MRAS complexes activate RAF signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Insulin receptor signalling cascade; Interleukin-17 signaling; Intracellular signaling by second messengers; KIT mutants bind TKIs; KSRP (KHSRP) binds and destabilizes mRNA; KW2449-resistant FLT3 mutants; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; Membrane Trafficking; Metabolism of RNA; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Nilotinib-resistant KIT mutants; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; Other interleukin signaling; Oxidative Stress Induced Senescence; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Prolonged ERK activation events; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regorafenib-resistant KIT mutants; Regulation of KIT signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of actin dynamics for phagocytic cup formation; Regulation of mRNA stability by proteins that bind AU-rich elements; Role of ABL in ROBO-SLIT signaling; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHOC2 M1731 mutant abolishes MRAS complex function; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by FLT3 ITD and TKD mutants; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MRAS-complex mutants; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PDGF; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by extracellular domain mutants of KIT; Signaling by high-kinase activity BRAF mutants; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Signalling to p38 via RIT and RIN; Sorafenib-resistant KIT mutants; Spry regulation of FGF signaling; Sunitinib-resistant KIT mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGFA-VEGFR2 Pathway; Vesicle-mediated transport; activated TAK1 mediates p38 MAPK activation; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; p38MAPK events; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K26760349","pert_iname":"HG-9-91-01","canonical_smiles":"CC1=C(C(=CC=C1)C)NC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC=NC(=C3)NC4=C(C=C(C=C4)N5CCN(CC5)C)OC","inchi_key":"YVHQGJBMHCXEPW-UHFFFAOYSA-N","NameAliasMer":"HG-9-91-01","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37691127","pert_iname":"hinokitiol","canonical_smiles":"CC(C)c1cccc(=O)c(O)c1","inchi_key":"FUWUEFKEXZQKKA-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3611","chembl_id":"CHEMBL48310","molregno":74170,"PubChem_ID":3611,"pref_name":"HINOKITIOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hinokitiol","MOAclue":"Tyrosinase inhibitor","mergeMOA":"Tyrosinase inhibitor","t_gn_sym":"TYR","mergeTargets":"TYR","Ntar":1,"isLAD":false,"Target_pathway":"Melanin biosynthesis; Metabolism; Metabolism of amino acids and derivatives"}
{"pert_id":"BRD-K71003802","pert_iname":"hippeastrine","canonical_smiles":"CN1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5OCOc5cc4[C@H]3[C@H]12","inchi_key":"DGQPIOQRPAGNGB-DANNLKNASA-N","is_touchstone":1,"pubchem_cid":"441594","chembl_id":"CHEMBL457606","molregno":505281,"PubChem_ID":441594,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hippeastrine","MOAclue":"Plant alkaloid","mergeMOA":"Plant alkaloid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30519779","pert_iname":"homoquinolinic-acid","canonical_smiles":"OC(=O)Cc1cccnc1C(O)=O","inchi_key":"HQPMJFFEXJELOQ-UHFFFAOYSA-N","NameAliasMer":"homoquinolinic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A34751532","pert_iname":"homosalate","canonical_smiles":"CC1CC(CC(C)(C)C1)OC(=O)c1ccccc1O","inchi_key":"WSSJONWNBBTCMG-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"8362","chembl_id":"CHEMBL1377575","molregno":801459,"PubChem_ID":8362,"DrugBank_ID":"DB11064","pref_name":"HOMOSALATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1972,"usan_stem":"-sal-","usan_stem_definition":"anti-inflammatory agents (salicylic acid derivatives)","indication_class":"Ultraviolet Screen","withdrawn_flag":0,"NameAliasMer":"homosalate","MOAclue":"HSP inducer","mergeMOA":"HSP inducer","t_gn_sym":"AR; PGR","mergeTargets":"AR; PGR","Ntar":2,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K59570838","pert_iname":"homoveratrylamine","canonical_smiles":"COc1ccc(CCN)cc1OC","inchi_key":"ANOUKFYBOAKOIR-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"8421","chembl_id":"CHEMBL26019","molregno":36995,"PubChem_ID":8421,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"homoveratrylamine","MOAclue":"Dopamine analog","mergeMOA":"Dopamine analog","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98493452","pert_iname":"honokiol","canonical_smiles":"Oc1ccc(cc1CC=C)-c1cc(CC=C)ccc1O","inchi_key":"FVYXIJYOAGAUQK-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"72303","chembl_id":"CHEMBL16901","molregno":18078,"PubChem_ID":72303,"pref_name":"HONOKIOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"honokiol","MOAclue":"AKT inhibitor","mergeMOA":"AKT inhibitor","t_gn_sym":"ALOX5","mergeTargets":"ALOX5","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Neutrophil degranulation; Signaling by Interleukins; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX)"}
{"pert_id":"BRD-K78549347","pert_iname":"HTS-11203SC","canonical_smiles":"Clc1ccc(cc1)n2ncc(n2)C(=O)c3ccccc3","inchi_key":"XWHGBBYCNYAEFF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2815801","NameAliasMer":"HTS-11203SC","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44136596","pert_iname":"HTS-12264SC","canonical_smiles":"Cc1ccc(Cc2nn3c(nn(c4ccc(Cl)cc4)c3nc2=O)C(=O)c5cccs5)cc1","inchi_key":"YDXQNOXNHVRHQT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2816236","NameAliasMer":"HTS-12264SC","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50406511","pert_iname":"hycanthone","canonical_smiles":"CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12","inchi_key":"MFZWMTSUNYWVBU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3634","chembl_id":"CHEMBL22077","molregno":26812,"PubChem_ID":3634,"DrugBank_ID":"DB14061","pref_name":"HYCANTHONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"indication_class":"Antischistosomal","withdrawn_flag":0,"NameAliasMer":"hycanthone","t_gn_sym":"ABCB1","mergeTargets":"ABCB1","Ntar":1,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Metabolism; Transport of small molecules"}
{"pert_id":"BRD-A77722753","pert_iname":"hydralazine","canonical_smiles":"N/N=C/1N=NC=C2C=CC=CC12","inchi_key":"WPBPIIQLGGMJCS-FLIBITNWSA-N","is_touchstone":0,"pubchem_cid":"71299681","NameAliasMer":"hydralazine","MOAclue":"Vasodilator","mergeMOA":"Vasodilator","t_gn_sym":"AOC3; P4HA1","mergeTargets":"AOC3; P4HA1","Ntar":2,"isLAD":true,"Target_pathway":"Biological oxidations; Collagen biosynthesis and modifying enzymes; Collagen formation; Extracellular matrix organization; Metabolism; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-A37444045","pert_iname":"hydralazine","canonical_smiles":"NN=C1N=NC=C2C=CC=CC12","inchi_key":"WPBPIIQLGGMJCS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"71299681","NameAliasMer":"hydralazine","MOAclue":"Vasodilator","mergeMOA":"Vasodilator","t_gn_sym":"AOC3; P4HA1","mergeTargets":"AOC3; P4HA1","Ntar":2,"isLAD":true,"Target_pathway":"Biological oxidations; Collagen biosynthesis and modifying enzymes; Collagen formation; Extracellular matrix organization; Metabolism; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K92726801","pert_iname":"hydrastinine","canonical_smiles":"C[N+]1=Cc2cc3OCOc3cc2CC1","inchi_key":"LGDCROILDUSHQX-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3397945","chembl_id":"CHEMBL1314044","molregno":737928,"PubChem_ID":3397945,"pref_name":"HYDRASTININE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hydrastinine","MOAclue":"Haemostatic agent","mergeMOA":"Haemostatic agent","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A46186775","pert_iname":"hydrocortisone-phosphate","canonical_smiles":"CC12C[C@H](O)C3C(CCC4=CC(=O)CCC34C)C1CC[C@]2(O)C(=O)COP(O)(O)=O","inchi_key":"BGSOJVFOEQLVMH-QVABZINDSA-N","is_touchstone":1,"pubchem_cid":"441407","chembl_id":"CHEMBL1641","molregno":483808,"PubChem_ID":441407,"DrugBank_ID":"DB14542","pref_name":"HYDROCORTISONE PHOSPHORIC ACID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1960,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":0,"usan_stem":"-cort-","usan_stem_definition":"cortisone derivatives","indication_class":"Glucocorticoid","withdrawn_flag":0,"NameAliasMer":"hydrocortisone-phosphate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37447567","pert_iname":"hydrocotarnine","canonical_smiles":"COc1c2OCOc2cc3CCN(C)Cc13","inchi_key":"XXANNZJIZQTCBP-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3646","chembl_id":"CHEMBL1606295","molregno":1030179,"PubChem_ID":3646,"pref_name":"HYDROCOTARNINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"hydrocotarnine","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A06390036","pert_iname":"hydroquinidine","canonical_smiles":"CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12","inchi_key":"LJOQGZACKSYWCH-NBGVHYBESA-N","is_touchstone":1,"pubchem_cid":"45479756","chembl_id":"CHEMBL1893843","molregno":1234414,"PubChem_ID":45479756,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hydroquinidine","MOAclue":"Antiarrhythmic","mergeMOA":"Antiarrhythmic","t_gn_sym":"KMT2A; PSIP1","mergeTargets":"KMT2A; PSIP1","Ntar":2,"isLAD":false,"Target_pathway":"2-LTR circle formation; APOBEC3G mediated resistance to HIV-1 infection; Autointegration results in viral DNA circles; Chromatin modifying enzymes; Chromatin organization; Developmental Biology; Disease; Early Phase of HIV Life Cycle; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; HIV Life Cycle; Host Interactions of HIV factors; Infectious disease; Integration of provirus; Integration of viral DNA into host genomic DNA; Interactions of Vpr with host cellular proteins; PKMTs methylate histone lysines; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX1 regulates transcription of genes involved in differentiation of HSCs; Transcriptional regulation by RUNX1; Transcriptional regulation of granulopoiesis; Vpr-mediated nuclear import of PICs"}
{"pert_id":"BRD-A78295502","pert_iname":"hydroquinine","canonical_smiles":"CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34","inchi_key":"LJOQGZACKSYWCH-OOXNXYBBSA-N","is_touchstone":1,"pubchem_cid":"121515","chembl_id":"CHEMBL588934","molregno":532033,"PubChem_ID":121515,"DrugBank_ID":"DB13718","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hydroquinine","MOAclue":"Antiarrhythmic","mergeMOA":"Antiarrhythmic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A70150975","pert_iname":"hydroxyl","canonical_smiles":"CC1O[C@@H](OCC2O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4[C@H](O)C=C4C6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4OC(CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC(C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H]5O)[C@@H](O[C@@H]5OC(CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)OC(=O)C(CO)=CCC[C@](C)(O[C@@H]4OC(C)[C@@H](OC(=O)C(CO)=CCCC(C)(O)C=C)[C@@H](O)[C@@H]4O)C=C)C3(C)C)[C@@H](NC(C)=O)[C@H](O)[C@@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O","inchi_key":"HMXXTSWMBDTRPM-DJJCDQQBSA-N","is_touchstone":0,"pubchem_cid":"73707605","NameAliasMer":"hydroxyl","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75608666","pert_iname":"hydroxytoluic-acid","canonical_smiles":"Cc1cccc(C(O)=O)c1O","inchi_key":"WHSXTWFYRGOBGO-UHFFFAOYSA-N","NameAliasMer":"hydroxytoluic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04809113","pert_iname":"hydroxytyrosol","canonical_smiles":"OCCc1ccc(O)c(O)c1","inchi_key":"JUUBCHWRXWPFFH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"82755","chembl_id":"CHEMBL1950045","molregno":1279018,"PubChem_ID":82755,"DrugBank_ID":"DB12771","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hydroxytyrosol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39330046","pert_iname":"hyoscyamine","canonical_smiles":"CN1[C@@H]2CC[C@@H]1C[C@H](C2)OC(=O)[C@H](CO)c1ccccc1","inchi_key":"RKUNBYITZUJHSG-IIAWOOMASA-N","is_touchstone":0,"pubchem_cid":"154417","chembl_id":"CHEMBL2449003","molregno":1591028,"PubChem_ID":154417,"pref_name":"ENDO-ATROPINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hyoscyamine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4","mergeTargets":"CHRM1; CHRM4","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K40530731","pert_iname":"hyoscyamine","canonical_smiles":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c3ccccc3","inchi_key":"RKUNBYITZUJHSG-FXUDXRNXSA-N","is_touchstone":0,"pubchem_cid":"154417","chembl_id":"CHEMBL2449003","molregno":1591028,"PubChem_ID":154417,"pref_name":"ENDO-ATROPINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hyoscyamine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4","mergeTargets":"CHRM1; CHRM4","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A78303415","pert_iname":"hyoscyamine","canonical_smiles":"CN1C2CC[C@@H]1C[C@H](C2)OC(=O)[C@H](CO)c1ccccc1","inchi_key":"RKUNBYITZUJHSG-QGAIPKOMSA-N","is_touchstone":0,"pubchem_cid":"154417","chembl_id":"CHEMBL2449003","molregno":1591028,"PubChem_ID":154417,"pref_name":"ENDO-ATROPINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hyoscyamine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4","mergeTargets":"CHRM1; CHRM4","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K29673530","pert_iname":"hypericin","canonical_smiles":"Cc1cc(O)c2c3c1c1c(C)cc(O)c4c1c1c3c3c(c(O)cc(O)c3c2=O)c2c(O)cc(O)c(c12)c4=O","inchi_key":"BTXNYTINYBABQR-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3663","NameAliasMer":"hypericin","MOAclue":"Tyrosine kinase inhibitor","mergeMOA":"Tyrosine kinase inhibitor","t_gn_sym":"GSTA1","mergeTargets":"GSTA1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Glutathione conjugation; Heme degradation; Metabolism; Metabolism of porphyrins; Phase II - Conjugation of compounds"}
{"pert_id":"BRD-K84955386","pert_iname":"hyperoside","canonical_smiles":"OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O","inchi_key":"OVSQVDMCBVZWGM-DTGCRPNFSA-N","is_touchstone":1,"pubchem_cid":"5281643","chembl_id":"CHEMBL251254","molregno":421345,"PubChem_ID":5281643,"pref_name":"HYPEROSIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hyperoside","MOAclue":"Glucosidase inhibitor","mergeMOA":"Glucosidase inhibitor","t_gn_sym":"ACE; AKR1B1; GAA","mergeTargets":"ACE; AKR1B1; GAA","Ntar":3,"isLAD":false,"Target_pathway":"Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Fructose biosynthesis; Fructose metabolism; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Glycogen storage disease type II (GAA); Glycogen storage diseases; Immune System; Innate Immune System; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Neutrophil degranulation; Peptide hormone metabolism; Pregnenolone biosynthesis"}
{"pert_id":"BRD-K80981391","pert_iname":"I-070754","canonical_smiles":"CCOC(=O)[C@H]1CC=CC[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(OC)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O","inchi_key":"NCHNHYZMDUFVHL-WJVGCGPXSA-N","is_touchstone":0,"pubchem_cid":"23947034","NameAliasMer":"I-070754","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86761848","pert_iname":"I-070759","canonical_smiles":"CCOC(=O)[C@H]1CC=CC[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O","inchi_key":"DDKYFPOWKUAQCP-BTMVTRJRSA-N","is_touchstone":0,"pubchem_cid":"24086306","NameAliasMer":"I-070759","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82857306","pert_iname":"I-212148","canonical_smiles":"CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@@H]2OC(=O)[C@@H](Cc3ccccc3)CC=CC[C@H](Cc3ccccc3)C(=O)O[C@@H]12","inchi_key":"LCALJMSKMJRIPU-HWFRPURRSA-N","is_touchstone":0,"pubchem_cid":"73707364","NameAliasMer":"I-212148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15419449","pert_iname":"I-303059","canonical_smiles":"CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@@H]2OC(=O)[C@H](Cc3cccc(Br)c3)CC=CC[C@@H](Cc3cccc(Br)c3)C(=O)O[C@@H]12","inchi_key":"DHHTUYUQBBKHGB-GQOFIONKSA-N","is_touchstone":0,"pubchem_cid":"24094067","NameAliasMer":"I-303059","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94173926","pert_iname":"I-505056","canonical_smiles":"CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4","inchi_key":"VTBPZZVSTIPNBO-RXFVIIJJSA-N","is_touchstone":0,"pubchem_cid":"23975549","NameAliasMer":"I-505056","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16533489","pert_iname":"I-606051","canonical_smiles":"CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]2OC(=O)Nc5ccccc5c6ccccc6)c1","inchi_key":"GJUVCFPEPSJMQQ-QGVRFUEOSA-N","is_touchstone":0,"pubchem_cid":"23891056","NameAliasMer":"I-606051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77877933","pert_iname":"I-606061","canonical_smiles":"CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@H]1OC(=O)Nc6ccccc6c7ccccc7","inchi_key":"RVJRMPQLLBUGDF-MHUNNFNASA-N","is_touchstone":0,"pubchem_cid":"23891514","NameAliasMer":"I-606061","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35377380","pert_iname":"I-OMe-AG-538","canonical_smiles":"COc1cc(/C=C(C#N)/C(=O)c2ccc(O)c(O)c2)cc(I)c1O","inchi_key":"HSRMHXWCTRFVHK-NYYWCZLTSA-N","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"I-OMe-AG-538","MOAclue":"IGF-1 inhibitor","mergeMOA":"IGF-1 inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85383046","pert_iname":"IAA-94","canonical_smiles":"C[C@]1(Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O)C3CCCC3","inchi_key":"RNOJGTHBMJBOSP-KRWDZBQOSA-N","is_touchstone":1,"pubchem_cid":"656717","chembl_id":"CHEMBL1406302","molregno":830186,"PubChem_ID":656717,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"IAA-94","MOAclue":"Chloride channel blocker","mergeMOA":"Chloride channel blocker","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44771174","pert_iname":"ibutamoren","canonical_smiles":"CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CN(c3ccccc23)S(C)(=O)=O)CC1","inchi_key":"UMUPQWIGCOZEOY-JOCHJYFZSA-N","NameAliasMer":"ibutamoren","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A06210771","pert_iname":"icariin","canonical_smiles":"COc1ccc(cc1)-c1oc2c(CC=C(C)C)c(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1OC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O","inchi_key":"TZJALUIVHRYQQB-XGYHSCOOSA-N","is_touchstone":1,"pubchem_cid":"5318997","chembl_id":"CHEMBL553204","molregno":567325,"PubChem_ID":5318997,"DrugBank_ID":"DB12052","pref_name":"ICARIIN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"icariin","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"NMUR2; PDE5A; SORD","mergeTargets":"NMUR2; PDE5A; SORD","Ntar":3,"isLAD":true,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Formation of xylulose-5-phosphate; Fructose biosynthesis; Fructose metabolism; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Metabolism; Metabolism of carbohydrates; Nitric oxide stimulates guanylate cyclase; Peptide ligand-binding receptors; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; cGMP effects"}
{"pert_id":"BRD-K65639003","pert_iname":"icariin","canonical_smiles":"COc1ccc(cc1)c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O","inchi_key":"TZJALUIVHRYQQB-XLRXWWTNSA-N","is_touchstone":1,"pubchem_cid":"5318997","chembl_id":"CHEMBL553204","molregno":567325,"PubChem_ID":5318997,"DrugBank_ID":"DB12052","pref_name":"ICARIIN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"icariin","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"NMUR2; PDE5A; SORD","mergeTargets":"NMUR2; PDE5A; SORD","Ntar":3,"isLAD":true,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Formation of xylulose-5-phosphate; Fructose biosynthesis; Fructose metabolism; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Metabolism; Metabolism of carbohydrates; Nitric oxide stimulates guanylate cyclase; Peptide ligand-binding receptors; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; cGMP effects"}
{"pert_id":"BRD-K28167849","pert_iname":"ichthynone","canonical_smiles":"COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5c(OC)cc4c3=O","inchi_key":"NPYOKEDYJXYSTA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3428129","chembl_id":"CHEMBL3039125","molregno":1591945,"PubChem_ID":3428129,"pref_name":"ICHTHYNONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ichthynone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59433843","pert_iname":"ICI-192605","canonical_smiles":"OC(=O)CCC=C/C[C@@H]1CO[C@@H](O[C@@H]1c1ccccc1O)c1ccccc1Cl","inchi_key":"WHUIENZXNGAHQI-GKZDNZBASA-N","NameAliasMer":"ICI-192605","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52219182","pert_iname":"ICI-63197","canonical_smiles":"CCCn1c2nc(N)nn2cc(C)c1=O","inchi_key":"UQDVRVNMIJAGRK-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"62824","chembl_id":"CHEMBL1485629","molregno":909513,"PubChem_ID":62824,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ICI-63197","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37516142","pert_iname":"idebenone","canonical_smiles":"COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O","inchi_key":"JGPMMRGNQUBGND-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3686","chembl_id":"CHEMBL252556","molregno":418736,"PubChem_ID":3686,"pref_name":"IDEBENONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2017,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"idebenone","MOAclue":"Calcium channel modulator","mergeMOA":"Calcium channel modulator","t_gn_sym":"NGF","mergeTargets":"NGF","Ntar":1,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activation of TRKA receptors; Axonal growth stimulation; Cell death signalling via NRAGE, NRIF and NADE; Ceramide signalling; Death Receptor Signalling; Expression and Processing of Neurotrophins; Frs2-mediated activation; NADE modulates death signalling; NF-kB is activated and signals survival; NFG and proNGF binds to p75NTR; NGF processing; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; PI3K/AKT activation; PLC-gamma1 signalling; Prolonged ERK activation events; Retrograde neurotrophin signalling; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; TRKA activation by NGF; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1; p75NTR recruits signalling complexes; p75NTR regulates axonogenesis; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A85439007","pert_iname":"idoxuridin","canonical_smiles":"OCC1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O","inchi_key":"XQFRJNBWHJMXHO-REJBHVJUSA-N","NameAliasMer":"idoxuridin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76634210","pert_iname":"idoxuridine","canonical_smiles":"OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O","inchi_key":"XQFRJNBWHJMXHO-RRKCRQDMSA-N","is_touchstone":0,"pubchem_cid":"5905","chembl_id":"CHEMBL788","molregno":47675,"PubChem_ID":5905,"DrugBank_ID":"DB00249","pref_name":"IDOXURIDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1963,"oral":0,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"usan_stem":"-uridine","usan_stem_definition":"antivirals, antineoplastics (uridine derivatives)","indication_class":"Antiviral (ophthalmic)","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Incorporation into DNA","NameAliasMer":"idoxuridine","mergeMOA":"DNA inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A14344385","pert_iname":"IDRA-21","canonical_smiles":"CC1Nc2ccc(Cl)cc2S(=O)(=O)N1","inchi_key":"VZRNTCHTJRLTMU-UHFFFAOYSA-N","NameAliasMer":"IDRA-21","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51662849","pert_iname":"ilomastat","canonical_smiles":"CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO","inchi_key":"NITYDPDXAAFEIT-DYVFJYSZSA-N","is_touchstone":1,"pubchem_cid":"132519","chembl_id":"CHEMBL19611","molregno":23466,"PubChem_ID":132519,"DrugBank_ID":"DB02255","pref_name":"ILOMASTAT","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1994,"usan_stem":"-stat","usan_stem_definition":"enzyme inhibitors: matrix metalloprotease inhibitors","withdrawn_flag":0,"NameAliasMer":"ilomastat","MOAclue":"Matrix metalloprotease inhibitor","mergeMOA":"Matrix metalloprotease inhibitor","t_gn_sym":"ACAN; ADAM28; MMP1; MMP12; MMP13; MMP14; MMP2; MMP3; MMP8; MMP9","mergeTargets":"ACAN; ADAM28; MMP1; MMP12; MMP13; MMP14; MMP2; MMP3; MMP8; MMP9","Ntar":10,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Assembly of collagen fibrils and other multimeric structures; Axon guidance; Basigin interactions; Cell surface interactions at the vascular wall; Collagen degradation; Collagen formation; Cytokine Signaling in Immune system; Defective B4GALT1 causes B4GALT1-CDG (CDG-2d); Defective CHST6 causes MCDC1; Defective ST3GAL3 causes MCT12 and EIEE15; Degradation of the extracellular matrix; Developmental Biology; Disease; Diseases associated with glycosaminoglycan metabolism; Diseases of glycosylation; Diseases of metabolism; ECM proteoglycans; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ESR-mediated signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glycosaminoglycan metabolism; Hemostasis; Immune System; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Keratan sulfate biosynthesis; Keratan sulfate degradation; Keratan sulfate/keratin metabolism; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism; Metabolism of carbohydrates; Metabolism of proteins; Nervous system development; Neutrophil degranulation; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A78195072","pert_iname":"imexon","canonical_smiles":"N=C1NC(=O)N2CC12","inchi_key":"BIXBBIPTYBJTRY-UHFFFAOYSA-N","NameAliasMer":"imexon","t_gn_sym":"RRM1; RRM2","mergeTargets":"RRM1; RRM2","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition; RNA Polymerase II Transcription; Transcriptional Regulation by E2F6"}
{"pert_id":"BRD-A65444648","pert_iname":"imidazolidinyl-urea","canonical_smiles":"OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O","inchi_key":"ZCTXEAQXZGPWFG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"38258","chembl_id":"CHEMBL65433","molregno":104359,"PubChem_ID":38258,"DrugBank_ID":"DB14075","pref_name":"IMIDUREA","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"indication_class":"Antimicrobial","withdrawn_flag":0,"NameAliasMer":"imidazolidinyl-urea","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42870217","pert_iname":"imipenem","canonical_smiles":"C[C@@H](O)[C@H]1[C@H]2CC(SCCNC=N)=C(N2C1=O)C(O)=O","inchi_key":"ZSKVGTPCRGIANV-BHNWBGBOSA-N","is_touchstone":0,"pubchem_cid":"12801781","NameAliasMer":"imipenem","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07117950","pert_iname":"imperatorin","canonical_smiles":"CC(=CCOc1c2occc2cc3ccc(=O)oc13)C","inchi_key":"OLOOJGVNMBJLLR-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"10212","chembl_id":"CHEMBL453805","molregno":443989,"PubChem_ID":10212,"pref_name":"PENTOSALEN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-sal-","usan_stem_definition":"anti-inflammatory agents (salicylic acid derivatives)","withdrawn_flag":0,"NameAliasMer":"imperatorin","MOAclue":"CDK inhibitor","mergeMOA":"CDK inhibitor","t_gn_sym":"ACHE; HTR7","mergeTargets":"ACHE; HTR7","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K74057757","pert_iname":"indibulin","canonical_smiles":"Clc1ccc(Cn2cc(C(=O)C(=O)Nc3ccncc3)c3ccccc23)cc1","inchi_key":"SOLIIYNRSAWTSQ-UHFFFAOYSA-N","NameAliasMer":"indibulin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79353516","pert_iname":"indolophenanthridine","canonical_smiles":"CN1Cc2ccccc2[C@H]3[C@H]1Cc4c[nH]c5cccc3c45","inchi_key":"WRNKIDLXXXIELU-IEBWSBKVSA-N","is_touchstone":1,"pubchem_cid":"58144","chembl_id":"CHEMBL313737","molregno":130823,"PubChem_ID":58144,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"indolophenanthridine","MOAclue":"CALY activator","mergeMOA":"CALY activator","t_gn_sym":"CALY; DRD1","mergeTargets":"CALY; DRD1","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A28787076","pert_iname":"inosine","canonical_smiles":"OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c1nc[nH]c2=O","inchi_key":"UGQMRVRMYYASKQ-VTHZCTBJSA-N","NameAliasMer":"inosine","t_gn_sym":"ADA; ADAT3; GUK1; NT5C; NT5C1A; NT5C1B-RDH14; NT5C2; NT5C3A; NT5C3B; NT5E; NT5M; PNP; SLC28A2; SLC28A3; SLC29A1; SLC29A2; SLC29A3","mergeTargets":"ADA; ADAT3; GUK1; NT5C; NT5C1A; NT5C1B-RDH14; NT5C2; NT5C3A; NT5C3B; NT5E; NT5M; PNP; SLC28A2; SLC28A3; SLC29A1; SLC29A2; SLC29A3","Ntar":17,"isLAD":false,"Target_pathway":"Abacavir metabolism; Abacavir transport and metabolism; Cell recruitment (pro-inflammatory response); Deadenylation-dependent mRNA decay; Defective SLC29A3 causes histiocytosis-lymphadenopathy plus syndrome (HLAS); Disease; Disorders of transmembrane transporters; Immune System; Infectious disease; Innate Immune System; Interconversion of nucleotide di- and triphosphates; Leishmania infection; Metabolism; Metabolism of RNA; Metabolism of nucleotides; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neutrophil degranulation; Nicotinate metabolism; Nucleobase catabolism; Nucleotide salvage; Purine catabolism; Purine salvage; Purinergic signaling in leishmaniasis infection; Pyrimidine catabolism; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; mRNA decay by 3' to 5' exoribonuclease; tRNA modification in the nucleus and cytosol; tRNA processing"}
{"pert_id":"BRD-K43860855","pert_iname":"iobenguane","canonical_smiles":"NC(=N)NCc1cccc(I)c1","inchi_key":"PDWUPXJEEYOOTR-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2759362","NameAliasMer":"iobenguane","MOAclue":"Antineoplastic","mergeMOA":"Antineoplastic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A37492983","pert_iname":"iocetamic-acid","canonical_smiles":"CC(CN(C(C)=O)c1c(I)cc(I)c(N)c1I)C(O)=O","inchi_key":"GSVQIUGOUKJHRC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"27648","chembl_id":"CHEMBL1200770","molregno":674721,"PubChem_ID":27648,"DrugBank_ID":"DB09403","pref_name":"IOCETAMIC ACID","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"availability_type":0,"usan_stem":"io-","usan_stem_definition":"iodine-containing contrast media","indication_class":"Diagnostic Aid (radiopaque medium)","withdrawn_flag":0,"NameAliasMer":"iocetamic-acid","MOAclue":"Radiopaque medium","mergeMOA":"Radiopaque medium","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A08660406","pert_iname":"iodixanol","canonical_smiles":"CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","inchi_key":"NBQNWMBBSKPBAY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3724","chembl_id":"CHEMBL1200507","molregno":674458,"PubChem_ID":3724,"DrugBank_ID":"DB01249","pref_name":"IODIXANOL","max_phase":4,"therapeutic_flag":0,"molecule_type":"Unknown","first_approval":1996,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1990,"availability_type":1,"usan_stem":"io-","usan_stem_definition":"iodine-containing contrast media","indication_class":"Diagnostic Aid (radiopaque medium)","withdrawn_flag":0,"NameAliasMer":"iodixanol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88868628","pert_iname":"iodoacetic-acid","canonical_smiles":"OC(=O)CI","inchi_key":"JDNTWHVOXJZDSN-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5240","chembl_id":"CHEMBL376280","molregno":371690,"PubChem_ID":5240,"pref_name":"IODOACETIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"iodoacetic-acid","MOAclue":"Cysteine peptidase inhibitor","mergeMOA":"Cysteine peptidase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75855670","pert_iname":"iodoquinol","canonical_smiles":"Oc1c(I)cc(I)c2cccnc12","inchi_key":"UXZFQZANDVDGMM-UHFFFAOYSA-N","NameAliasMer":"iodoquinol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A60217728","pert_iname":"iohexol","canonical_smiles":"CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","inchi_key":"NTHXOOBQLCIOLC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3730","chembl_id":"CHEMBL1200455","molregno":674406,"PubChem_ID":3730,"DrugBank_ID":"DB01362","pref_name":"IOHEXOL","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1985,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1980,"availability_type":1,"usan_stem":"io-","usan_stem_definition":"iodine-containing contrast media","indication_class":"Diagnostic Aid (radiopaque medium)","withdrawn_flag":0,"NameAliasMer":"iohexol","t_gn_sym":"NAGLU","mergeTargets":"NAGLU","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Glycosaminoglycan metabolism; HS-GAG degradation; Heparan sulfate/heparin (HS-GAG) metabolism; MPS IIIB - Sanfilippo syndrome B; Metabolism; Metabolism of carbohydrates; Mucopolysaccharidoses"}
{"pert_id":"BRD-A94810754","pert_iname":"ionomycin","canonical_smiles":"CCC[C@@H](C)C[C@H](C)C[C@H](C)C(=O)CC(=O)[C@H](C)C[C@H](C)CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@](C)(O1)C1CC[C@](C)(O1)[C@@H](C)O","inchi_key":"DICYOBFZDAWHJC-JJUPKYKSSA-N","is_touchstone":0,"pubchem_cid":"73652146","NameAliasMer":"ionomycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75868704","pert_iname":"iopamidol","canonical_smiles":"C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I","inchi_key":"XQZXYNRDCRIARQ-LURJTMIESA-N","is_touchstone":0,"pubchem_cid":"65492","chembl_id":"CHEMBL1200932","molregno":674883,"PubChem_ID":65492,"DrugBank_ID":"DB08947","pref_name":"IOPAMIDOL","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1985,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1979,"availability_type":1,"usan_stem":"io-","usan_stem_definition":"iodine-containing contrast media","indication_class":"Diagnostic Aid (radiopaque medium)","withdrawn_flag":0,"NameAliasMer":"iopamidol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A72075775","pert_iname":"iopromide","canonical_smiles":"COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I","inchi_key":"DGAIEPBNLOQYER-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3736","chembl_id":"CHEMBL1725","molregno":554800,"PubChem_ID":3736,"DrugBank_ID":"DB09156","pref_name":"IOPROMIDE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1995,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1995,"availability_type":1,"usan_stem":"io-","usan_stem_definition":"iodine-containing contrast media","indication_class":"Diagnostic Aid (radiopaque medium)","withdrawn_flag":0,"NameAliasMer":"iopromide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A65818372","pert_iname":"ioversol","canonical_smiles":"OCCN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I","inchi_key":"AMDBBAQNWSUWGN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3741","chembl_id":"CHEMBL1200614","molregno":674565,"PubChem_ID":3741,"DrugBank_ID":"DB09134","pref_name":"IOVERSOL","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1988,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"io-","usan_stem_definition":"iodine-containing contrast media","indication_class":"Diagnostic Aid (radiopaque medium)","withdrawn_flag":0,"NameAliasMer":"ioversol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79124250","pert_iname":"ioxaglic-acid","canonical_smiles":"CNC(=O)c1c(I)c(N(C)C(C)=O)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c2I)c1I","inchi_key":"TYYBFXNZMFNZJT-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3742","chembl_id":"CHEMBL1201291","molregno":675242,"PubChem_ID":3742,"DrugBank_ID":"DB09313","pref_name":"IOXAGLIC ACID","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1985,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1982,"availability_type":1,"usan_stem":"io-","usan_stem_definition":"iodine-containing contrast media","indication_class":"Diagnostic Aid (radiopaque medium)","withdrawn_flag":0,"NameAliasMer":"ioxaglic-acid","MOAclue":"Radiopaque medium","mergeMOA":"Radiopaque medium","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93618743","pert_iname":"ipriflavone","canonical_smiles":"CC(C)Oc1ccc2c(c1)occ(-c1ccccc1)c2=O","inchi_key":"SFBODOKJTYAUCM-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3747","chembl_id":"CHEMBL165790","molregno":273921,"PubChem_ID":3747,"DrugBank_ID":"DB13618","pref_name":"IPRIFLAVONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"ipriflavone","MOAclue":"Bone resorption inhibitor","mergeMOA":"Bone resorption inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88568253","pert_iname":"iproniazid","canonical_smiles":"CC(C)NNC(=O)c1ccncc1","inchi_key":"NYMGNSNKLVNMIA-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"9367","NameAliasMer":"iproniazid","MOAclue":"Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"MAOA; MAOB","mergeTargets":"MAOA; MAOB","Ntar":2,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K78329127","pert_iname":"iriflophenone","canonical_smiles":"COc1cc(OC)c(C(=O)c2ccc(O)cc2)c(OC)c1","inchi_key":"ZUURCCMODYVZRR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6710752","NameAliasMer":"iriflophenone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92678294","pert_iname":"irilin-a","canonical_smiles":"COc1ccccc1c2coc3cc(OC)c(OC)c(OC)c3c2=O","inchi_key":"LMYDKXXEPYRDDD-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6710754","NameAliasMer":"irilin-a","MOAclue":"Isoflavone","mergeMOA":"Isoflavone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A26845397","pert_iname":"isamoltan","canonical_smiles":"CC(C)NCC(O)COc1ccccc1-n1cccc1","inchi_key":"XVTVPGKWYHWYAD-UHFFFAOYSA-N","target":"NA; HTR1A; HTR1B","MOA":"NA; Adrenergic receptor antagonist","NameAliasMer":"isamoltan","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"NA; Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2","mergeTargets":"NA; HTR1A; HTR1B; ADRB1; ADRB2","Ntar":5,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Assembly of Viral Components at the Budding Site; Budding; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; Entry of Influenza Virion into Host Cell via Endocytosis; Fusion and Uncoating of the Influenza Virion; Fusion of the Influenza Virion to the Host Cell Endosome; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Influenza Virus Induced Apoptosis; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Packaging of Eight RNA Segments; Post-translational protein modification; Release; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transport of HA trimer, NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus; Ub-specific processing proteases; Uncoating of the Influenza Virion; Vesicle-mediated transport; Viral mRNA Translation; Virus Assembly and Release"}
{"pert_id":"BRD-K06762493","pert_iname":"isbufylline","canonical_smiles":"CC(C)Cn1cnc2n(C)c(=O)n(C)c(=O)c12","inchi_key":"WHUWQSQEVISUMC-UHFFFAOYSA-N","NameAliasMer":"isbufylline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82181189","pert_iname":"ischemin","canonical_smiles":"CC1=CC(=C(C=C1NN=C2C=C(C(=O)C=C2N)C)S(=O)(=O)O)C","inchi_key":"WGEVKJVUKOELFY-UHFFFAOYSA-N","NameAliasMer":"ischemin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86509404","pert_iname":"iso-olomoucine","canonical_smiles":"Cn1cnc2nc(NCCO)nc(NCc3ccccc3)c12","inchi_key":"WOQKMUDQRKXVLO-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"512292","chembl_id":"CHEMBL1882973","molregno":1223544,"PubChem_ID":512292,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"iso-olomoucine","MOAclue":"CDK inhibitor","mergeMOA":"CDK inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A93353767","pert_iname":"isoconazole","canonical_smiles":"Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1","inchi_key":"MPIPASJGOJYODL-UHFFFAOYSA-N","NameAliasMer":"isoconazole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A24587114","pert_iname":"isoetharine","canonical_smiles":"CCC(NC(C)C)C(O)c1ccc(O)c(O)c1","inchi_key":"HUYWAWARQUIQLE-UHFFFAOYSA-N","NameAliasMer":"isoetharine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05737787","pert_iname":"isoeugenol","canonical_smiles":"Cc1cc(=O)c2c(O)cc(O)c(C)c2o1","inchi_key":"XSSGQRFNGHRFBC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5318562","chembl_id":"CHEMBL1371435","molregno":795319,"PubChem_ID":5318562,"pref_name":"ISOEUGENITOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"isoeugenol","MOAclue":"Nitric oxide production inhibitor","mergeMOA":"Nitric oxide production inhibitor","t_gn_sym":"EPX; LPO; MPO","mergeTargets":"EPX; LPO; MPO","Ntar":3,"isLAD":false,"Target_pathway":"Events associated with phagocytolytic activity of PMN cells; Immune System; Innate Immune System; Neutrophil degranulation; ROS and RNS production in phagocytes"}
{"pert_id":"BRD-A07704283","pert_iname":"isofloxythepin","canonical_smiles":"CC(C)c1ccc2Sc3cc(F)ccc3CC(N3CCN(CCO)CC3)c2c1","inchi_key":"XDBMBHVYXPBOPL-UHFFFAOYSA-N","NameAliasMer":"isofloxythepin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A52326238","pert_iname":"isogedunin","canonical_smiles":"CC(=O)O[C@@H]1CC2C(C)(C)C=CC(=O)[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C5OC54[C@]13C)c6ccoc6","inchi_key":"IYBDWVUOOFQLSF-LLPMONEMSA-N","is_touchstone":1,"pubchem_cid":"6708584","NameAliasMer":"isogedunin","MOAclue":"HSP inhibitor","mergeMOA":"HSP inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66480997","pert_iname":"isoguvacine","canonical_smiles":"OC(=O)C1=CCNCC1","inchi_key":"KRVDMABBKYMBHG-UHFFFAOYSA-N","NameAliasMer":"isoguvacine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M59543297","pert_iname":"isometheptene","canonical_smiles":"CNC(C)CCC=C(C)C.CNC(C)CCC=C(C)C.OC(C(O)C(O)C(=O)O)C(O)C(=O)O","inchi_key":"WSXKZIDINJKWPM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"45105106","NameAliasMer":"isometheptene","t_gn_sym":"SLC18A2","mergeTargets":"SLC18A2","Ntar":1,"isLAD":false,"Target_pathway":"Dopamine Neurotransmitter Release Cycle; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K37606513","pert_iname":"isonicotinamide","canonical_smiles":"NC(=O)c1ccncc1","inchi_key":"VFQXVTODMYMSMJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"15074","chembl_id":"CHEMBL271717","molregno":435808,"PubChem_ID":15074,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"isonicotinamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55478147","pert_iname":"isonicotinohydroxamic-acid","canonical_smiles":"ONC(=O)c1ccncc1","inchi_key":"HZNTVAYNXKPCFK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"72967","chembl_id":"CHEMBL454652","molregno":453546,"PubChem_ID":72967,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"isonicotinohydroxamic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A75140635","pert_iname":"salsolidine","canonical_smiles":"COc1cc2CCNC(C)c2cc1OC","inchi_key":"HMYJLVDKPJHJCF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"10302","chembl_id":"CHEMBL320193","molregno":157600,"PubChem_ID":10302,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"salsolidine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06198550","pert_iname":"isorotenone","canonical_smiles":"COc1cc2OC[C@H]3Oc4c(ccc5oc(cc45)C(C)C)C(=O)[C@H]3c2cc1OC","inchi_key":"DJDRQIXLFYUYAA-RTWAWAEBSA-N","is_touchstone":1,"pubchem_cid":"6453092","chembl_id":"CHEMBL7941","molregno":2883,"PubChem_ID":6453092,"pref_name":"ISOROTENONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"isorotenone","MOAclue":"Mitochondrial complex I inhibitor; NADH-ubiquinone oxidoreductase (Complex I) inhibitor","mergeMOA":"Mitochondrial complex I inhibitor; NADH-ubiquinone oxidoreductase (Complex I) inhibitor","t_gn_sym":"MT-ND1","mergeTargets":"MT-ND1","Ntar":1,"isLAD":false,"Target_pathway":"Complex I biogenesis; Metabolism; Metabolism of RNA; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; The citric acid (TCA) cycle and respiratory electron transport; rRNA processing; rRNA processing in the mitochondrion; tRNA processing; tRNA processing in the mitochondrion"}
{"pert_id":"BRD-A20862232","pert_iname":"isosalsoline","canonical_smiles":"COc1cc2CCNC(C)c2cc1O","inchi_key":"CBMULJVNWNTWJM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46697","chembl_id":"CHEMBL1196096","molregno":670046,"PubChem_ID":46697,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"isosalsoline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31616564","pert_iname":"isosorbide","canonical_smiles":"[O-][N+](=O)O[C@@H]1CO[C@H]2[C@H](CO[C@H]12)O[N+]([O-])=O","inchi_key":"MOYKHGMNXAOIAT-FBXFSONDSA-N","is_touchstone":0,"pubchem_cid":"13019152","NameAliasMer":"isosorbide","t_gn_sym":"BCL2; BCL2L1; MCL1","mergeTargets":"BCL2; BCL2L1; MCL1","Ntar":3,"isLAD":false,"Target_pathway":"Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 signaling in disease; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Interleukins; Signaling by Nuclear Receptors; The NLRP1 inflammasome"}
{"pert_id":"BRD-K47178855","pert_iname":"isosorbide","canonical_smiles":"O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12","inchi_key":"KLDXJTOLSGUMSJ-JGWLITMVSA-N","is_touchstone":0,"pubchem_cid":"13019152","NameAliasMer":"isosorbide","t_gn_sym":"BCL2; BCL2L1; MCL1","mergeTargets":"BCL2; BCL2L1; MCL1","Ntar":3,"isLAD":false,"Target_pathway":"Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 signaling in disease; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Interleukins; Signaling by Nuclear Receptors; The NLRP1 inflammasome"}
{"pert_id":"BRD-A23067620","pert_iname":"itraconazole","canonical_smiles":"CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O","inchi_key":"VHVPQPYKVGDNFY-ZPGVKDDISA-N","is_touchstone":1,"pubchem_cid":"3793","chembl_id":"CHEMBL64391","molregno":97867,"PubChem_ID":3793,"pref_name":"ITRACONAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1992,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"availability_type":1,"usan_stem":"-conazole","usan_stem_definition":"systemic antifungals (miconazole type)","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 51 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"itraconazole","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor; Cytochrome P450 51 inhibitor","t_gn_sym":"ABCB1; CYP3A5; CYP3A7; CYP51A1; KDR","mergeTargets":"ABCB1; CYP3A5; CYP3A7; CYP51A1; KDR","Ntar":5,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Biological oxidations; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Extracellular matrix organization; Integrin cell surface interactions; Metabolism; Metabolism of lipids; Metabolism of steroids; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Phase I - Functionalization of compounds; Regulation of cholesterol biosynthesis by SREBP (SREBF); Signal Transduction; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Transport of small molecules; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Xenobiotics"}
{"pert_id":"BRD-A34817987","pert_iname":"itraconazole","canonical_smiles":"CCC(C)n1ncn(c2ccc(cc2)N3CCN(CC3)c4ccc(OCC5COC(Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c1=O","inchi_key":"VHVPQPYKVGDNFY-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3793","chembl_id":"CHEMBL64391","molregno":97867,"PubChem_ID":3793,"pref_name":"ITRACONAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1992,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"availability_type":1,"usan_stem":"-conazole","usan_stem_definition":"systemic antifungals (miconazole type)","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 51 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"itraconazole","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor; Cytochrome P450 51 inhibitor","t_gn_sym":"ABCB1; CYP3A5; CYP3A7; CYP51A1; KDR","mergeTargets":"ABCB1; CYP3A5; CYP3A7; CYP51A1; KDR","Ntar":5,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Biological oxidations; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Extracellular matrix organization; Integrin cell surface interactions; Metabolism; Metabolism of lipids; Metabolism of steroids; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Phase I - Functionalization of compounds; Regulation of cholesterol biosynthesis by SREBP (SREBF); Signal Transduction; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Transport of small molecules; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Xenobiotics"}
{"pert_id":"BRD-K17476933","pert_iname":"ITSA-1","canonical_smiles":"Clc1ccc(C(=O)n2nnc3ccccc23)c(Cl)c1","inchi_key":"UVNLAUGZMOPBPR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"771910","chembl_id":"CHEMBL1394350","molregno":818234,"PubChem_ID":771910,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ITSA-1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24652731","pert_iname":"ivermectin","canonical_smiles":"CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](CC=C(C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)C=CC=C6CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@@]76O)C)O2","inchi_key":"AZSNMRSAGSSBNP-VRFQAOMKSA-N","is_touchstone":1,"pubchem_cid":"45114068","NameAliasMer":"ivermectin","MOAclue":"GABA receptor agonist","mergeMOA":"GABA receptor agonist","t_gn_sym":"CHRNA7; GABRB3; GLRA3; P2RX7","mergeTargets":"CHRNA7; GABRB3; GLRA3; P2RX7","Ntar":4,"isLAD":true,"Target_pathway":"Acetylcholine binding and downstream events; Cell recruitment (pro-inflammatory response); Disease; Elevation of cytosolic Ca2+ levels; GABA receptor activation; Hemostasis; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Leishmania infection; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Platelet calcium homeostasis; Platelet homeostasis; Postsynaptic nicotinic acetylcholine receptors; Purinergic signaling in leishmaniasis infection; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; The NLRP3 inflammasome; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A48570745","pert_iname":"ivermectin","canonical_smiles":"CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](OC3C[C@H](OC)C(O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2","inchi_key":"AZSNMRSAGSSBNP-ONDMGMIHSA-N","is_touchstone":1,"pubchem_cid":"45114068","NameAliasMer":"ivermectin","MOAclue":"GABA receptor agonist","mergeMOA":"GABA receptor agonist","t_gn_sym":"CHRNA7; GABRB3; GLRA3; P2RX7","mergeTargets":"CHRNA7; GABRB3; GLRA3; P2RX7","Ntar":4,"isLAD":true,"Target_pathway":"Acetylcholine binding and downstream events; Cell recruitment (pro-inflammatory response); Disease; Elevation of cytosolic Ca2+ levels; GABA receptor activation; Hemostasis; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Leishmania infection; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Platelet calcium homeostasis; Platelet homeostasis; Postsynaptic nicotinic acetylcholine receptors; Purinergic signaling in leishmaniasis infection; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; The NLRP3 inflammasome; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K82924899","pert_iname":"IWP-2","canonical_smiles":"Cc1ccc2nc(NC(=O)CSc3nc4CCSc4c(=O)n3-c3ccccc3)sc2c1","inchi_key":"WRKPZSMRWPJJDH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2155128","chembl_id":"CHEMBL1257064","molregno":706059,"PubChem_ID":2155128,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"IWP-2","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83048312","pert_iname":"JL-7-128","canonical_smiles":"CCCN1[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]1[C@H]2c1ccccc1","inchi_key":"GATQXLVLGVQIEW-WKCHPHFGSA-N","is_touchstone":0,"pubchem_cid":"71500439","NameAliasMer":"JL-7-128","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A50984182","pert_iname":"JMV-431","canonical_smiles":"CCC(C)C(NCC(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(O)=O","inchi_key":"HVLRZNSDCCVRSL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707593","NameAliasMer":"JMV-431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45681478","pert_iname":"JMW-MITF1","canonical_smiles":"ClC1=C(NCC=C)C(=O)c2ccccc2C1=O","inchi_key":"PYIGZVBXHAUBPU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1716436","chembl_id":"CHEMBL1165723","molregno":646618,"PubChem_ID":1716436,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JMW-MITF1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76401790","pert_iname":"JNK-IN-5A","canonical_smiles":"C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC4=CC=CC=C43)C#N","inchi_key":"WQGDQGAFSDMBLA-UHFFFAOYSA-N","NameAliasMer":"JNK-IN-5A","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25837718","pert_iname":"josamycin","canonical_smiles":"CO[C@H]1[C@@H](CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O","inchi_key":"UKNSBNVKSFTZOJ-NGVXBBESSA-N","is_touchstone":0,"pubchem_cid":"23581794","chembl_id":"CHEMBL1599033","molregno":1022917,"PubChem_ID":23581794,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"josamycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52431530","pert_iname":"josamycin","canonical_smiles":"CO[C@H]1[C@@H](CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(=O)C","inchi_key":"UKNSBNVKSFTZOJ-XRUKWLHHSA-N","is_touchstone":0,"pubchem_cid":"23581794","chembl_id":"CHEMBL1599033","molregno":1022917,"PubChem_ID":23581794,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"josamycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94137285","pert_iname":"JPR-3-97-17","canonical_smiles":"CCCC[C@H]1OB(O)C[C@H]2C1=C(COC)Cn3n2c(=O)n(c4ccccc4)c3=O","inchi_key":"CLEIYVOPWCTZCC-DLBZAZTESA-N","is_touchstone":0,"pubchem_cid":"23976270","NameAliasMer":"JPR-3-97-17","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57282030","pert_iname":"JW-7-24-1","canonical_smiles":"COc1cc(OC)cc(c1)-c1ccc2ncc3ccc(=O)n(-c4ccc(N5CCNCC5)c(c4)C(F)(F)F)c3c2c1","inchi_key":"VVTHOUCIAGHQBD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"69923936","NameAliasMer":"JW-7-24-1","MOAclue":"LCK Inhibitor","mergeMOA":"LCK Inhibitor","t_gn_sym":"LCK","mergeTargets":"LCK","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CTLA4 inhibitory signaling; Cell surface interactions at the vascular wall; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; FLT3 Signaling; FLT3 signaling through SRC family kinases; GPVI-mediated activation cascade; Generation of second messenger molecules; HIV Infection; Hemostasis; Host Interactions of HIV factors; Immune System; Infectious disease; Innate Immune System; Interleukin-2 family signaling; Interleukin-2 signaling; Intracellular signaling by second messengers; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of the PI3K/AKT network; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phosphorylation of CD3 and TCR zeta chains; Platelet activation, signaling and aggregation; RHO GTPase cycle; RHOH GTPase cycle; Regulation of KIT signaling; Signal Transduction; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; TCR signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Translocation of ZAP-70 to Immunological synapse"}
{"pert_id":"BRD-U68942961","pert_iname":"JW-7-24-1","canonical_smiles":"restricted","inchi_key":"restricted","is_touchstone":0,"pubchem_cid":"69923936","NameAliasMer":"JW-7-24-1","MOAclue":"LCK Inhibitor","mergeMOA":"LCK Inhibitor","t_gn_sym":"LCK","mergeTargets":"LCK","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CTLA4 inhibitory signaling; Cell surface interactions at the vascular wall; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; FLT3 Signaling; FLT3 signaling through SRC family kinases; GPVI-mediated activation cascade; Generation of second messenger molecules; HIV Infection; Hemostasis; Host Interactions of HIV factors; Immune System; Infectious disease; Innate Immune System; Interleukin-2 family signaling; Interleukin-2 signaling; Intracellular signaling by second messengers; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of the PI3K/AKT network; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phosphorylation of CD3 and TCR zeta chains; Platelet activation, signaling and aggregation; RHO GTPase cycle; RHOH GTPase cycle; Regulation of KIT signaling; Signal Transduction; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; TCR signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Translocation of ZAP-70 to Immunological synapse"}
{"pert_id":"BRD-K45446451","pert_iname":"JZL-184","canonical_smiles":"OC(C1CCN(CC1)C(=O)Oc1ccc(cc1)[N+]([O-])=O)(c1ccc2OCOc2c1)c1ccc2OCOc2c1","inchi_key":"SEGYOKHGGFKMCX-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"25021165","chembl_id":"CHEMBL576786","molregno":574401,"PubChem_ID":25021165,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JZL-184","MOAclue":"Monoacylglucerol lipase inhibitor","mergeMOA":"Monoacylglucerol lipase inhibitor","t_gn_sym":"MGLL","mergeTargets":"MGLL","Ntar":1,"isLAD":false,"Target_pathway":"Acyl chain remodeling of DAG and TAG; Arachidonate production from DAG; Effects of PIP2 hydrolysis; G alpha (q) signalling events; GPCR downstream signalling; Glycerophospholipid biosynthesis; Hemostasis; Metabolism; Metabolism of lipids; Phospholipid metabolism; Platelet activation, signaling and aggregation; Signal Transduction; Signaling by GPCR; Triglyceride catabolism; Triglyceride metabolism"}
{"pert_id":"BRD-K58568447","pert_iname":"K-02288","canonical_smiles":"COc1cc(cc(OC)c1OC)-c1cc(cnc1N)-c1cccc(O)c1","inchi_key":"CJLMANFTWLNAKC-UHFFFAOYSA-N","NameAliasMer":"K-02288","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99440638","pert_iname":"K-9944","canonical_smiles":"CC[n+]1c(/C=C2/CC(C)(C)CC(=C2)C)oc3ccccc13","inchi_key":"OFJQJIFMZWGDPZ-RVDMUPIBSA-N","NameAliasMer":"K-9944","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12807006","pert_iname":"kaempferol","canonical_smiles":"Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O","inchi_key":"IYRMWMYZSQPJKC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5280863","chembl_id":"CHEMBL150","molregno":46884,"PubChem_ID":5280863,"DrugBank_ID":"DB01852","pref_name":"KAEMPFEROL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"kaempferol","t_gn_sym":"UGT3A1","mergeTargets":"UGT3A1","Ntar":1,"isLAD":true,"Target_pathway":"Biological oxidations; Glucuronidation; Metabolism; Phase II - Conjugation of compounds"}
{"pert_id":"BRD-A07815743","pert_iname":"kakonein","canonical_smiles":"OCC1OC(C(O)C(O)C1O)c1c(O)ccc2c1occ(-c1ccc(O)cc1)c2=O","inchi_key":"HKEAFJYKMMKDOR-UHFFFAOYSA-N","NameAliasMer":"kakonein","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K40619305","pert_iname":"larixinic-acid","canonical_smiles":"Cc1occc(=O)c1O","inchi_key":"XPCTZQVDEJYUGT-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"8369","chembl_id":"CHEMBL31422","molregno":42577,"PubChem_ID":8369,"pref_name":"MALTOL","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"larixinic-acid","MOAclue":"Compound that interacts with metal centers","mergeMOA":"Compound that interacts with metal centers","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10207760","pert_iname":"lasalocid","canonical_smiles":"CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@](O)(CC)[C@H](C)O2)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3C(=O)O","inchi_key":"BBMULGJBVDDDNI-OWKLGTHSSA-N","is_touchstone":1,"pubchem_cid":"5360807","chembl_id":"CHEMBL145347","molregno":241923,"PubChem_ID":5360807,"DrugBank_ID":"DB11423","pref_name":"LASALOCID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1973,"usan_stem":"-sal-","usan_stem_definition":"anti-inflammatory agents (salicylic acid derivatives)","indication_class":"Coccidiostat (for poultry)","withdrawn_flag":0,"NameAliasMer":"lasalocid","MOAclue":"Bacterial permeability inducer","mergeMOA":"Bacterial permeability inducer","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A72711497","pert_iname":"lasalocid","canonical_smiles":"CC[C@H](C1OC(CC)(C[C@@H]1C)C1CC[C@](O)(CC)[C@H](C)O1)C(=O)C(C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(O)=O","inchi_key":"BBMULGJBVDDDNI-YFGMYPSKSA-N","is_touchstone":1,"pubchem_cid":"5360807","chembl_id":"CHEMBL145347","molregno":241923,"PubChem_ID":5360807,"DrugBank_ID":"DB11423","pref_name":"LASALOCID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1973,"usan_stem":"-sal-","usan_stem_definition":"anti-inflammatory agents (salicylic acid derivatives)","indication_class":"Coccidiostat (for poultry)","withdrawn_flag":0,"NameAliasMer":"lasalocid","MOAclue":"Bacterial permeability inducer","mergeMOA":"Bacterial permeability inducer","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40831222","pert_iname":"latamoxef","canonical_smiles":"CO[C@]1(NC(=O)[C@H](C(O)=O)c2ccc(O)cc2)[C@H]2OCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O","inchi_key":"JWCSIUVGFCSJCK-LIUKBUMOSA-N","is_touchstone":0,"pubchem_cid":"5488645","chembl_id":"CHEMBL519374","molregno":499928,"PubChem_ID":5488645,"DrugBank_ID":"DB04342","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"latamoxef","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A19248578","pert_iname":"latrunculin-b","canonical_smiles":"C[C@H]1CC[C@@H]2C[C@H](C[C@@](O)(O2)C2CSC(=O)N2)OC(=O)C=C(C)/CCC=C/1","inchi_key":"NSHPHXHGRHSMIK-IWZLBRJHSA-N","is_touchstone":1,"pubchem_cid":"6436219","chembl_id":"CHEMBL411879","molregno":430218,"PubChem_ID":6436219,"DrugBank_ID":"DB08080","pref_name":"LATRUNCULIN B","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"latrunculin-b","MOAclue":"Actin polymerization inhibitor; Unidentified pharmacological activity","mergeMOA":"Actin polymerization inhibitor; Unidentified pharmacological activity","t_gn_sym":"ACTA1; MKL1; SPIRE2","mergeTargets":"ACTA1; MKL1; SPIRE2","Ntar":3,"isLAD":false}
{"pert_id":"BRD-A24817035","pert_iname":"laudanosine","canonical_smiles":"COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1OC","inchi_key":"KGPAYJZAMGEDIQ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"15548","chembl_id":"CHEMBL1407","molregno":344892,"PubChem_ID":15548,"pref_name":"LAUDANOSINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"laudanosine","MOAclue":"Central nervous system agent","mergeMOA":"Central nervous system agent","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23583188","pert_iname":"lavendustin-a","canonical_smiles":"OC(=O)c1cc(ccc1O)N(Cc2ccccc2O)Cc3cc(O)ccc3O","inchi_key":"ULTTYPMRMMDONC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3894","chembl_id":"CHEMBL103552","molregno":167576,"PubChem_ID":3894,"pref_name":"LAVENDUSTIN A","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"lavendustin-a","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGFR; LCK","mergeTargets":"EGFR; LCK","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CTLA4 inhibitory signaling; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downstream TCR signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 Signaling; FLT3 signaling through SRC family kinases; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HIV Infection; Hemostasis; Host Interactions of HIV factors; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Interleukin-2 family signaling; Interleukin-2 signaling; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of the PI3K/AKT network; Nervous system development; PD-1 signaling; PECAM1 interactions; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Phosphorylation of CD3 and TCR zeta chains; Platelet activation, signaling and aggregation; RAF/MAP kinase cascade; RHO GTPase cycle; RHOH GTPase cycle; RNA Polymerase II Transcription; Regulation of KIT signaling; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The role of Nef in HIV-1 replication and disease pathogenesis; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Translocation of ZAP-70 to Immunological synapse; Vesicle-mediated transport"}
{"pert_id":"BRD-K66707493","pert_iname":"lawsone","canonical_smiles":"O=C1CC(=O)c2ccccc2C1=O","inchi_key":"SLJWCCMDGTZEGQ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"10125107","NameAliasMer":"lawsone","MOAclue":"Coloring agent","mergeMOA":"Coloring agent","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18834913","pert_iname":"LB-42708","canonical_smiles":"Brc1ccc(Cn2cncc2Cn2cc(C(=O)N3CCOCC3)c(c2)-c2cccc3ccccc23)cc1","inchi_key":"GUUIRIMAQGOLHT-UHFFFAOYSA-N","NameAliasMer":"LB-42708","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08248804","pert_iname":"LCL-161","canonical_smiles":"CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1","inchi_key":"UFPFGVNKHCLJJO-SSKFGXFMSA-N","NameAliasMer":"LCL-161","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20008181","pert_iname":"LCQ-908","canonical_smiles":"OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc(Nc2ccc(nc2)C(F)(F)F)cn1","inchi_key":"GXALXAKNHIROPE-QAQDUYKDSA-N","NameAliasMer":"LCQ-908","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94485812","pert_iname":"LDN-57444","canonical_smiles":"CC(=O)ON=C1C(=O)N(Cc2cc(Cl)ccc2Cl)c2ccc(Cl)cc12","inchi_key":"OPQRFPHLZZPCCH-LTGZKZEYSA-N","NameAliasMer":"LDN-57444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05446112","pert_iname":"ledipasvir","canonical_smiles":"COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1c1ncc([nH]1)-c1ccc2-c3ccc(cc3C(F)(F)c2c1)-c1ccc2nc([nH]c2c1)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C","inchi_key":"VRTWBAAJJOHBQU-KMWAZVGDSA-N","NameAliasMer":"ledipasvir","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61220632","pert_iname":"leoidin","canonical_smiles":"COC(=O)c1c(C)c2Oc3c(Cl)c(OC)c(Cl)c(C)c3C(=O)Oc2c(C)c1OC","inchi_key":"PDTLWAZKMKQSLD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3310692","NameAliasMer":"leoidin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03289534","pert_iname":"lersivirine","canonical_smiles":"CCc1nn(CCO)c(CC)c1Oc1cc(cc(c1)C#N)C#N","inchi_key":"MCPUZZJBAHRIPO-UHFFFAOYSA-N","NameAliasMer":"lersivirine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94288301","pert_iname":"letermovir","canonical_smiles":"COc1cccc(c1)N1CCN(CC1)C1=Nc2c(F)cccc2[C@H](CC(O)=O)N1c1cc(ccc1OC)C(F)(F)F","inchi_key":"FWYSMLBETOMXAG-QHCPKHFHSA-N","NameAliasMer":"letermovir","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96119599","pert_iname":"leucodin","canonical_smiles":"C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C","inchi_key":"BJPSSVHNEGMBDQ-NUZBWSBOSA-N","is_touchstone":1,"pubchem_cid":"167683","chembl_id":"CHEMBL517040","molregno":464987,"PubChem_ID":167683,"pref_name":"DESACETOXYMATRICARIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"leucodin","MOAclue":"Melanin inhibitor","mergeMOA":"Melanin inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A75919782","pert_iname":"leucovorin","canonical_smiles":"Nc1nc(=O)c2N(C=O)C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2[nH]1","inchi_key":"VVIAGPKUTFNRDU-ABLWVSNPSA-N","is_touchstone":0,"pubchem_cid":"6006","NameAliasMer":"leucovorin","t_gn_sym":"AMT; FPGS; FTCD; MTHFR; MTHFS; SLC19A1; ST20-MTHFS","mergeTargets":"AMT; FPGS; FTCD; MTHFR; MTHFS; SLC19A1; ST20-MTHFS","Ntar":7,"isLAD":false,"Target_pathway":"Glycine degradation; Glyoxylate metabolism and glycine degradation; Histidine catabolism; Metabolism; Metabolism of amino acids and derivatives; Metabolism of folate and pterines; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors"}
{"pert_id":"BRD-K73107279","pert_iname":"levamisole","canonical_smiles":"C1CN2C[C@@H](N=C2S1)c1ccccc1","inchi_key":"HLFSDGLLUJUHTE-SNVBAGLBSA-N","NameAliasMer":"levamisole","t_gn_sym":"ALPG; ALPL; ALPPL2; CHRNA3","mergeTargets":"ALPG; ALPL; ALPPL2; CHRNA3","Ntar":4,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post-translational modification: synthesis of GPI-anchored proteins; Post-translational protein modification; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K37264083","pert_iname":"levisoprenaline","canonical_smiles":"CC(C)NC[C@@H](O)c1ccc(O)c(O)c1","inchi_key":"JWZZKOKVBUJMES-LLVKDONJSA-N","is_touchstone":0,"pubchem_cid":"6852409","chembl_id":"CHEMBL1257092","molregno":706087,"PubChem_ID":6852409,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"levisoprenaline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09471561","pert_iname":"levofloxacin","canonical_smiles":"C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O","inchi_key":"GSDSWSVVBLHKDQ-JTQLQIEISA-N","is_touchstone":1,"pubchem_cid":"149096","NameAliasMer":"levofloxacin","MOAclue":"Bacterial DNA gyrase inhibitor","mergeMOA":"Bacterial DNA gyrase inhibitor","t_gn_sym":"TOP2A; TOP2B","mergeTargets":"TOP2A; TOP2B","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-A54635441","pert_iname":"levopropoxyphene","canonical_smiles":"CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c1ccccc1","inchi_key":"XLMALTXPSGQGBX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"45479733","NameAliasMer":"levopropoxyphene","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A56085258","pert_iname":"LGX-818","canonical_smiles":"COC(=O)NC(C)CNc1nccc(n1)-c1cn(nc1-c1cc(Cl)cc(NS(C)(=O)=O)c1F)C(C)C","inchi_key":"CMJCXYNUCSMDBY-UHFFFAOYSA-N","NameAliasMer":"LGX-818","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68693535","pert_iname":"lidamidine","canonical_smiles":"CNC(=N)NC(=O)Nc1c(C)cccc1C","inchi_key":"RRHJHSBDJDZUGL-UHFFFAOYSA-N","NameAliasMer":"lidamidine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62996583","pert_iname":"lidoflazine","canonical_smiles":"Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","inchi_key":"ZBIAKUMOEKILTF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3926","chembl_id":"CHEMBL92870","molregno":150806,"PubChem_ID":3926,"DrugBank_ID":"DB13766","pref_name":"LIDOFLAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"availability_type":-1,"usan_stem":"-lazine","usan_stem_definition":"antiarrhythmic/antianginal/antihypertensive agents, phthalazine like structure","indication_class":"Vasodilator (coronary)","withdrawn_flag":0,"NameAliasMer":"lidoflazine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"SCN1A; SCN3A; SLC29A1","mergeTargets":"SCN1A; SCN3A; SLC29A1","Ntar":3,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation; SLC-mediated transmembrane transport; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules"}
{"pert_id":"BRD-K64094723","pert_iname":"limonin","canonical_smiles":"CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@@H]3O[C@@]123)c1ccoc1","inchi_key":"KBDSLGBFQAGHBE-YGLKJFJQSA-N","is_touchstone":1,"pubchem_cid":"179651","chembl_id":"CHEMBL517449","molregno":463229,"PubChem_ID":179651,"pref_name":"LIMONIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"limonin","MOAclue":"HIV protease inhibitor","mergeMOA":"HIV protease inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05906022","pert_iname":"limonin","canonical_smiles":"CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]4(C)[C@@H]3CC[C@@]5(C)[C@@H](OC(=O)[C@H]6O[C@]654)c7ccoc7","inchi_key":"KBDSLGBFQAGHBE-MSGMIQHVSA-N","is_touchstone":1,"pubchem_cid":"179651","chembl_id":"CHEMBL517449","molregno":463229,"PubChem_ID":179651,"pref_name":"LIMONIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"limonin","MOAclue":"HIV protease inhibitor","mergeMOA":"HIV protease inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49384696","pert_iname":"lincomycin","canonical_smiles":"CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O","inchi_key":"OJMMVQQUTAEWLP-KIDUDLJLSA-N","is_touchstone":0,"pubchem_cid":"3000540","chembl_id":"CHEMBL1447","molregno":378207,"PubChem_ID":3000540,"DrugBank_ID":"DB01627","pref_name":"LINCOMYCIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1964,"oral":1,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"usan_stem":"-mycin","usan_stem_definition":"antibiotics (Streptomyces strains)","indication_class":"Antibacterial","withdrawn_flag":0,"NameAliasMer":"lincomycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08973992","pert_iname":"linoleic-acid","canonical_smiles":"CCCCC/C=CC/C=CCCCCCCCC(=O)O","inchi_key":"OYHQOLUKZRVURQ-HZJYTTRNSA-N","is_touchstone":1,"pubchem_cid":"5280450","chembl_id":"CHEMBL267476","molregno":4398,"PubChem_ID":5280450,"DrugBank_ID":"DB14104","pref_name":"LINOLEIC ACID","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"linoleic-acid","MOAclue":"Oxidative stress inducer","mergeMOA":"Oxidative stress inducer","t_gn_sym":"FABP4; FFAR1; FFAR4; HNF4A; KCNB1; PPARG; TRPM8","mergeTargets":"FABP4; FFAR1; FFAR4; HNF4A; KCNB1; PPARG; TRPM8","Ntar":7,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Developmental Biology; Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion; Free fatty acid receptors; Free fatty acids regulate insulin secretion; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Incretin synthesis, secretion, and inactivation; Integration of energy metabolism; Intracellular signaling by second messengers; Ion channel transport; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Peptide hormone metabolism; Post-translational protein modification; Potassium Channels; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Stimuli-sensing channels; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP); TRP channels; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; Voltage gated Potassium channels"}
{"pert_id":"BRD-K72922393","pert_iname":"linsidomine","canonical_smiles":"N=c1c[n+]([n-]o1)N1CCOCC1","inchi_key":"FKDHHVKWGRFRTG-UHFFFAOYSA-N","NameAliasMer":"linsidomine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35775715","pert_iname":"liranaftate","canonical_smiles":"COc1cccc(n1)N(C)C(=S)Oc1ccc2CCCCc2c1","inchi_key":"VPHPQNGOVQYUMG-UHFFFAOYSA-N","NameAliasMer":"liranaftate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31339321","pert_iname":"lirimilast","canonical_smiles":"CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(oc2c1)C(=O)c1ccc(Cl)cc1Cl","inchi_key":"YPFLFUJKZDAXRA-UHFFFAOYSA-N","NameAliasMer":"lirimilast","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A05334458","pert_iname":"lisofylline","canonical_smiles":"CC(O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O","inchi_key":"NSMXQKNUPPXBRG-UHFFFAOYSA-N","NameAliasMer":"lisofylline","t_gn_sym":"AGPAT1","mergeTargets":"AGPAT1","Ntar":1,"isLAD":false,"Target_pathway":"ChREBP activates metabolic gene expression; Glycerophospholipid biosynthesis; Integration of energy metabolism; Metabolism; Metabolism of lipids; Phospholipid metabolism; Synthesis of PA"}
{"pert_id":"BRD-M74254599","pert_iname":"lithium-chloride","canonical_smiles":"[Li].Cl","inchi_key":"PZLXYMQOCNYUIO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6610281","NameAliasMer":"lithium-chloride","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15834839","pert_iname":"lobendazole","canonical_smiles":"CCOC(=O)Nc1nc2ccccc2[nH]1","inchi_key":"OKOVSTKGUBOSTB-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"22752","chembl_id":"CHEMBL2105088","molregno":1377358,"PubChem_ID":22752,"pref_name":"LOBENDAZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1972,"usan_stem":"-bendazole","usan_stem_definition":"anthelmintics (tibendazole type)","indication_class":"Anthelmintic (veterinary)","withdrawn_flag":0,"NameAliasMer":"lobendazole","MOAclue":"Anthelmintic","mergeMOA":"Anthelmintic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55847762","pert_iname":"lobenzarit","canonical_smiles":"OC(=O)c1ccccc1Nc1cc(Cl)ccc1C(O)=O","inchi_key":"UGDPYGKWIHHBMB-UHFFFAOYSA-N","NameAliasMer":"lobenzarit","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66937583","pert_iname":"lodoxamide","canonical_smiles":"OC(=O)C(=O)Nc1cc(cc(NC(=O)C(O)=O)c1Cl)C#N","inchi_key":"RVGLGHVJXCETIO-UHFFFAOYSA-N","NameAliasMer":"lodoxamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A19918940","pert_iname":"lomatin","canonical_smiles":"CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O","inchi_key":"UJSHBYQGQRPVNO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"600670","chembl_id":"CHEMBL1414353","molregno":838237,"PubChem_ID":600670,"pref_name":"LOMATIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"lomatin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A75850590","pert_iname":"lomefloxacin","canonical_smiles":"CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12","inchi_key":"ZEKZLJVOYLTDKK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3948","chembl_id":"CHEMBL561","molregno":16278,"PubChem_ID":3948,"DrugBank_ID":"DB00978","pref_name":"LOMEFLOXACIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1992,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1988,"availability_type":0,"usan_stem":"-oxacin","usan_stem_definition":"antibacterials (quinolone derivatives)","indication_class":"Antibacterial","withdrawn_flag":0,"NameAliasMer":"lomefloxacin","t_gn_sym":"TOP2A","mergeTargets":"TOP2A","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K62858456","pert_iname":"lomerizine","canonical_smiles":"COc1ccc(CN2CCN(CC2)C(c2ccc(F)cc2)c2ccc(F)cc2)c(OC)c1OC","inchi_key":"JQSAYKKFZOSZGJ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"13579832","chembl_id":"CHEMBL1404407","molregno":828291,"PubChem_ID":13579832,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"lomerizine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"ABCB1; CACNA1B; SCN5A","mergeTargets":"ABCB1; CACNA1B; SCN5A","Ntar":3,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Metabolism; Muscle contraction; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Presynaptic depolarization and calcium channel opening; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K66818636","pert_iname":"lomifylline","canonical_smiles":"CC(=O)CCCCn1cnc2n(C)c(=O)n(C)c(=O)c12","inchi_key":"XBEDAMVJWVPVDS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"65599","chembl_id":"CHEMBL311948","molregno":136743,"PubChem_ID":65599,"pref_name":"LOMIFYLLINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-fylline","usan_stem_definition":"theophylline derivatives","withdrawn_flag":0,"NameAliasMer":"lomifylline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51768138","pert_iname":"lomustine","canonical_smiles":"[O-][N+]N(CCCl)C(=O)NC1CCCCC1","inchi_key":"GQYIWUVLTXOXAJ-UHFFFAOYSA-N","NameAliasMer":"lomustine","t_gn_sym":"STMN4","mergeTargets":"STMN4","Ntar":1,"isLAD":false}
{"pert_id":"BRD-K96670504","pert_iname":"lonidamine","canonical_smiles":"OC(=O)c1nn(Cc2ccc(Cl)c(Cl)c2)c3ccccc13","inchi_key":"DGRMEXOCSJEPGJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"39562","chembl_id":"CHEMBL1257030","molregno":706025,"PubChem_ID":39562,"DrugBank_ID":"DB06266","pref_name":"LONIDAMINE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"lonidamine","MOAclue":"Glucokinase inhibitor","mergeMOA":"Glucokinase inhibitor","t_gn_sym":"CFTR; GCK; HK1","mergeTargets":"CFTR; GCK; HK1","Ntar":3,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Aggrephagy; Autophagy; Cargo recognition for clathrin-mediated endocytosis; Chaperone Mediated Autophagy; Clathrin-mediated endocytosis; Defective CFTR causes cystic fibrosis; Defective GCK causes maturity-onset diabetes of the young 2 (MODY2); Defective HK1 causes hexokinase deficiency (HK deficiency); Defective TPR may confer susceptibility towards thyroid papillary carcinoma (TPC); Deubiquitination; Developmental Biology; Disease; Disorders of transmembrane transporters; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucose metabolism; Glycolysis; Late endosomal microautophagy; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of proteins; Post-translational protein modification; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; RNA Polymerase II Transcription; Regulation of Glucokinase by Glucokinase Regulatory Protein; Regulation of beta-cell development; Regulation of gene expression in beta cells; SLC transporter disorders; Selective autophagy; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K78513633","pert_iname":"lonidamine","canonical_smiles":"OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12","inchi_key":"WDRYRZXSPDWGEB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"39562","chembl_id":"CHEMBL1257030","molregno":706025,"PubChem_ID":39562,"DrugBank_ID":"DB06266","pref_name":"LONIDAMINE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"lonidamine","MOAclue":"Glucokinase inhibitor","mergeMOA":"Glucokinase inhibitor","t_gn_sym":"CFTR; GCK; HK1","mergeTargets":"CFTR; GCK; HK1","Ntar":3,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Aggrephagy; Autophagy; Cargo recognition for clathrin-mediated endocytosis; Chaperone Mediated Autophagy; Clathrin-mediated endocytosis; Defective CFTR causes cystic fibrosis; Defective GCK causes maturity-onset diabetes of the young 2 (MODY2); Defective HK1 causes hexokinase deficiency (HK deficiency); Defective TPR may confer susceptibility towards thyroid papillary carcinoma (TPC); Deubiquitination; Developmental Biology; Disease; Disorders of transmembrane transporters; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucose metabolism; Glycolysis; Late endosomal microautophagy; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of proteins; Post-translational protein modification; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; RNA Polymerase II Transcription; Regulation of Glucokinase by Glucokinase Regulatory Protein; Regulation of beta-cell development; Regulation of gene expression in beta cells; SLC transporter disorders; Selective autophagy; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K99451608","pert_iname":"lopinavir","canonical_smiles":"CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1","inchi_key":"KJHKTHWMRKYKJE-SUGCFTRWSA-N","is_touchstone":1,"pubchem_cid":"92727","chembl_id":"CHEMBL729","molregno":37316,"PubChem_ID":92727,"DrugBank_ID":"DB01601","pref_name":"LOPINAVIR","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2000,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1998,"availability_type":1,"usan_stem":"-vir","usan_stem_definition":"antivirals: HIV protease inhibitors (saquinavir type)","withdrawn_flag":0,"mechanism_of_action":"Human immunodeficiency virus type 1 protease inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"lopinavir","MOAclue":"HIV protease inhibitor","mergeMOA":"HIV protease inhibitor; Human immunodeficiency virus type 1 protease inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28935038","pert_iname":"loracarbef","canonical_smiles":"N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1","inchi_key":"JAPHQRWPEGVNBT-UTUOFQBUSA-N","is_touchstone":0,"pubchem_cid":"5284585","NameAliasMer":"loracarbef","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A43082555","pert_iname":"loxoprofen","canonical_smiles":"CC(C(O)=O)c1ccc(CC2CCCC2=O)cc1","inchi_key":"YMBXTVYHTMGZDW-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"23663407","chembl_id":"CHEMBL66552","molregno":107325,"PubChem_ID":23663407,"pref_name":"LOXOPROFEN SODIUM","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"loxoprofen","MOAclue":"Cyclooxygenase inhibitor; Prostanoid receptor antagonist","mergeMOA":"Cyclooxygenase inhibitor; Prostanoid receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A71774530","pert_iname":"lufenuron","canonical_smiles":"FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl","inchi_key":"PWPJGUXAGUPAHP-UHFFFAOYSA-N","NameAliasMer":"lufenuron","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71058253","pert_iname":"luliconazole","canonical_smiles":"Clc1ccc([C@@H]2CSC(S2)=C(C#N)n2ccnc2)c(Cl)c1","inchi_key":"YTAOBBFIOAEMLL-REQDGWNSSA-N","NameAliasMer":"luliconazole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99411983","pert_iname":"lumicolchicine","canonical_smiles":"COC1=C[C@H]2[C@H](C3=C2c4c(OC)c(OC)c(OC)cc4CC[C@@H]3NC(=O)C)C1=O","inchi_key":"VKPVZFOUXUQJMW-FHSNZYRGSA-N","is_touchstone":1,"pubchem_cid":"244898","chembl_id":"CHEMBL527025","molregno":503014,"PubChem_ID":244898,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"lumicolchicine","MOAclue":"Colchicine isomer; non-binder of microtubules","mergeMOA":"Colchicine isomer; non-binder of microtubules","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05236810","pert_iname":"luteolin","canonical_smiles":"Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1","inchi_key":"IQPNAANSBPBGFQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5280445","chembl_id":"CHEMBL151","molregno":47209,"PubChem_ID":5280445,"DrugBank_ID":"DB15584","pref_name":"LUTEOLIN","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"luteolin","t_gn_sym":"CSNK2A2; TNKS2; TOP1; TTR","mergeTargets":"CSNK2A2; TNKS2; TOP1; TTR","Ntar":4,"isLAD":true,"Target_pathway":"Amyloid fiber formation; Autophagy; Axon guidance; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Condensation of Prometaphase Chromosomes; Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding; Cytoprotection by HMOX1; Degradation of AXIN; Deubiquitination; Developmental Biology; Disease; Diseases associated with visual transduction; Diseases of signal transduction by growth factor receptors and second messengers; Diseases of the neuronal system; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Immune System; Innate Immune System; Intracellular signaling by second messengers; L1CAM interactions; M Phase; Macroautophagy; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitophagy; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Non-integrin membrane-ECM interactions; PIP3 activates AKT signaling; PTEN Regulation; Phospholipid metabolism; Post-translational protein modification; Protein folding; RNA Polymerase II Transcription; ROS sensing by NFE2L2; RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known; Receptor Mediated Mitophagy; Regulation of HMOX1 expression and activity; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Retinoid cycle disease events; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Selective autophagy; Sensory Perception; Signal Transduction; Signal transduction by L1; Signaling by WNT; Signaling by WNT in cancer; Synthesis of PC; TCF dependent signaling in response to WNT; The canonical retinoid cycle in rods (twilight vision); Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Ub-specific processing proteases; Visual phototransduction; WNT mediated activation of DVL; XAV939 stabilizes AXIN"}
{"pert_id":"BRD-K32101625","pert_iname":"LX-1031","canonical_smiles":"COc1cccc(c1)-c1ccc(cc1)[C@@H](Oc1cc(nc(N)n1)-c1ccc(C[C@H](N)C(O)=O)cc1)C(F)(F)F","inchi_key":"XNMUICFMGGQSMZ-WIOPSUGQSA-N","NameAliasMer":"LX-1031","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54520417","pert_iname":"LXR-623","canonical_smiles":"Fc1ccc(cc1)-c1n(Cc2ccc(F)cc2Cl)nc2c(cccc12)C(F)(F)F","inchi_key":"KYWWJENKIMRJBI-UHFFFAOYSA-N","NameAliasMer":"LXR-623","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78055238","pert_iname":"LY-2090314","canonical_smiles":"Fc1cc2CN(CCn3cc(C4=C(C(=O)NC4=O)c4cnc5ccccn45)c(c1)c23)C(=O)N1CCCCC1","inchi_key":"HRJWTAWVFDCTGO-UHFFFAOYSA-N","NameAliasMer":"LY-2090314","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47557313","pert_iname":"LY-2109761","canonical_smiles":"C(CN1CCOCC1)Oc1ccc2c(ccnc2c1)-c1c(nn2CCCc12)-c1ccccn1","inchi_key":"IHLVSLOZUHKNMQ-UHFFFAOYSA-N","NameAliasMer":"LY-2109761","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34313798","pert_iname":"LY-215490","canonical_smiles":"OC(=O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1","inchi_key":"ZXFRFPSZAKNPQQ-YTWAJWBKSA-N","NameAliasMer":"LY-215490","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78118466","pert_iname":"LY-2157299","canonical_smiles":"Cc1cccc(n1)-c1nn2CCCc2c1-c1ccnc2ccc(cc12)C(N)=O","inchi_key":"IVRXNBXKWIJUQB-UHFFFAOYSA-N","NameAliasMer":"LY-2157299","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59227464","pert_iname":"LY-2228820","canonical_smiles":"CC(C)(C)Cn1c(N)nc2ccc(nc12)-c1[nH]c(nc1-c1ccc(F)cc1)C(C)(C)C","inchi_key":"XPPBBJCBDOEXDN-UHFFFAOYSA-N","NameAliasMer":"LY-2228820","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04993719","pert_iname":"LY-2334737","canonical_smiles":"CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1","inchi_key":"MEOYFIHNRBNEPI-UXIGCNINSA-N","NameAliasMer":"LY-2334737","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13888115","pert_iname":"LY-2365109","canonical_smiles":"CN(CCOc1ccc(cc1C(C)(C)C)-c1ccc2OCOc2c1)CC(O)=O","inchi_key":"FKPLJWGRBCQLTL-UHFFFAOYSA-N","NameAliasMer":"LY-2365109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92492521","pert_iname":"LY-255283","canonical_smiles":"CCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)c1nnn[nH]1","inchi_key":"WCGXJPFHTHQNJL-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"122023","chembl_id":"CHEMBL15766","molregno":16048,"PubChem_ID":122023,"pref_name":"LY-255283","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LY-255283","MOAclue":"Leukotriene receptor antagonist","mergeMOA":"Leukotriene receptor antagonist","t_gn_sym":"LTB4R; LTB4R2","mergeTargets":"LTB4R; LTB4R2","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Eicosanoid ligand-binding receptors; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Leukotriene receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K14109347","pert_iname":"LY-2603618","canonical_smiles":"Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1","inchi_key":"SYYBDNPGDKKJDU-ZDUSSCGKSA-N","NameAliasMer":"LY-2603618","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25630527","pert_iname":"LY-2784544","canonical_smiles":"Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)[nH]n1","inchi_key":"SQSZANZGUXWJEA-UHFFFAOYSA-N","NameAliasMer":"LY-2784544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A12016240","pert_iname":"LY-278584","canonical_smiles":"CN1C2CCC1CC(C2)NC(=O)c3nn(C)c4ccccc34","inchi_key":"DDHAJFBBJWHSBR-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3970","chembl_id":"CHEMBL291046","molregno":56424,"PubChem_ID":3970,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LY-278584","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR3A","mergeTargets":"HTR3A","Ntar":1,"isLAD":false,"Target_pathway":"Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K18961567","pert_iname":"LY-2801653","canonical_smiles":"Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1","inchi_key":"QHADVLVFMKEIIP-UHFFFAOYSA-N","NameAliasMer":"LY-2801653","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94534639","pert_iname":"LY-2811376","canonical_smiles":"C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1","inchi_key":"MJQMRGWYPNIERM-HNNXBMFYSA-N","NameAliasMer":"LY-2811376","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17203476","pert_iname":"LY-2874455","canonical_smiles":"C[C@@H](Oc1ccc2[nH]nc(C=Cc3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl","inchi_key":"GKJCVYLDJWTWQU-CXLRFSCWSA-N","NameAliasMer":"LY-2874455","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17953908","pert_iname":"LY-2886721","canonical_smiles":"NC1=N[C@]2(COC[C@@H]2CS1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F","inchi_key":"NIDRNVHMMDAAIK-MGNBDDOMSA-N","NameAliasMer":"LY-2886721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68220839","pert_iname":"LY-2979165","canonical_smiles":"C[C@H](N)C(=O)N[C@]1(C[C@@H](Sc2nnc[nH]2)[C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O","inchi_key":"BBGHHIUQOKQCBW-LDZWZCGGSA-N","NameAliasMer":"LY-2979165","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A76229785","pert_iname":"lymecycline","canonical_smiles":"CN(C)[C@H]1[C@@H]2C[C@@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(=O)NCNC(CCCCN)C(O)=O)C1=O","inchi_key":"BAMTVATUENLIOP-CQVMTHIRSA-N","is_touchstone":0,"pubchem_cid":"73707463","NameAliasMer":"lymecycline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79224779","pert_iname":"lynestrenol","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@H]1CC[C@@]2(O)C#C","inchi_key":"YNVGQYHLRCDXFQ-SFUSBHMVSA-N","is_touchstone":0,"pubchem_cid":"73707508","NameAliasMer":"lynestrenol","t_gn_sym":"SERPINA6; SHBG","mergeTargets":"SERPINA6; SHBG","Ntar":2,"isLAD":false,"Target_pathway":"Glucocorticoid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids"}
{"pert_id":"BRD-K27871032","pert_iname":"lysergol","canonical_smiles":"CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34","inchi_key":"BIXJFIJYBLJTMK-MEBBXXQBSA-N","is_touchstone":1,"pubchem_cid":"14987","chembl_id":"CHEMBL39947","molregno":55095,"PubChem_ID":14987,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"lysergol","MOAclue":"Ergoline alkaloid","mergeMOA":"Ergoline alkaloid","t_gn_sym":"HTR1B; HTR1D; HTR1E","mergeTargets":"HTR1B; HTR1D; HTR1E","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K47328134","pert_iname":"lysylphenylalanyl-tyrosine","canonical_smiles":"NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O","inchi_key":"CNKBMTKICGGSCQ-ACRUOGEOSA-N","is_touchstone":1,"pubchem_cid":"6710772","chembl_id":"CHEMBL3039098","molregno":1591918,"PubChem_ID":6710772,"pref_name":"LYSYLPHENYLALANYLTYROSINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Protein","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"lysylphenylalanyl-tyrosine","MOAclue":"Heparin activation inhibitor","mergeMOA":"Heparin activation inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45528773","pert_iname":"M-344","canonical_smiles":"CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=O)NO","inchi_key":"MXWDSZWTBOCWBK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3994","chembl_id":"CHEMBL140000","molregno":236557,"PubChem_ID":3994,"DrugBank_ID":"DB02565","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"M-344","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A95445494","pert_iname":"maackiain","canonical_smiles":"Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1","inchi_key":"HUKSJTUUSUGIDC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"91510","chembl_id":"CHEMBL334918","molregno":226804,"PubChem_ID":91510,"pref_name":"MAACKIAIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"maackiain","MOAclue":"Sodium/glucose cotransporter inhibitor","mergeMOA":"Sodium/glucose cotransporter inhibitor","t_gn_sym":"SLC5A2","mergeTargets":"SLC5A2","Ntar":1,"isLAD":false,"Target_pathway":"Cellular hexose transport; Defective SLC5A2 causes renal glucosuria (GLYS1); Disease; Disorders of transmembrane transporters; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of small molecules"}
{"pert_id":"BRD-A01976766","pert_iname":"malathion","canonical_smiles":"CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC","inchi_key":"JXSJBGJIGXNWCI-UHFFFAOYSA-N","NameAliasMer":"malathion","t_gn_sym":"BCHE","mergeTargets":"BCHE","Ntar":1,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K97884852","pert_iname":"malotilate","canonical_smiles":"CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1","inchi_key":"YPIQVCUJEKAZCP-UHFFFAOYSA-N","NameAliasMer":"malotilate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01624185","pert_iname":"maltobionic-acid","canonical_smiles":"OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O","inchi_key":"JYTUSYBCFIZPBE-AMTLMPIISA-N","NameAliasMer":"maltobionic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92138166","pert_iname":"mammea-a","canonical_smiles":"CC(C)CC(=O)c1c(O)c(CC=C(C)C)c(O)c2c(cc(=O)oc12)c3ccccc3","inchi_key":"SBHOAZQBEGVQLJ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5748555","chembl_id":"CHEMBL511810","molregno":482316,"PubChem_ID":5748555,"pref_name":"ISOMAMMEISIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"mammea-a","MOAclue":"other antibiotic","mergeMOA":"other antibiotic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A91448670","pert_iname":"mandelic-acid","canonical_smiles":"OC(C(O)=O)c1ccccc1","inchi_key":"IWYDHOAUDWTVEP-UHFFFAOYSA-N","NameAliasMer":"mandelic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A35258977","pert_iname":"mannitol","canonical_smiles":"OCC(O)C(O)C(O)C(O)CO","inchi_key":"FBPFZTCFMRRESA-UHFFFAOYSA-N","NameAliasMer":"mannitol","t_gn_sym":"AKR1B10; GLA; HK1; HK2; HK3; HKDC1; LTF; RBPJ; RBPJL; SORD; TF","mergeTargets":"AKR1B10; GLA; HK1; HK2; HK3; HKDC1; LTF; RBPJ; RBPJL; SORD; TF","Ntar":11,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Antimicrobial peptides; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Defective HK1 causes hexokinase deficiency (HK deficiency); Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Formation of xylulose-5-phosphate; Fructose biosynthesis; Fructose metabolism; Gene expression (Transcription); Generic Transcription Pathway; Glucose metabolism; Glycolysis; Glycosphingolipid metabolism; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Iron uptake and transport; Latent infection - Other responses of Mtb to phagocytosis; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metal sequestration by antimicrobial proteins; Mtb iron assimilation by chelation; NGF-stimulated transcription; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH2 intracellular domain regulates transcription; NOTCH3 Intracellular Domain Regulates Transcription; NOTCH4 Intracellular Domain Regulates Transcription; Neutrophil degranulation; Notch-HLH transcription pathway; Nuclear Events (kinase and transcription factor activation); Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; RNA Polymerase II Transcription; RUNX3 regulates NOTCH signaling; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of beta-cell development; Regulation of gene expression in late stage (branching morphogenesis) pancreatic bud precursor cells; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SLC transporter disorders; Sensory Perception; Signal Transduction; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH2; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Sphingolipid metabolism; Transcriptional regulation by RUNX3; Transferrin endocytosis and recycling; Transport of small molecules; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-K71926323","pert_iname":"marbofloxacin","canonical_smiles":"CN1CCN(CC1)c1c(F)cc2c3c1OCN(C)n3cc(C(O)=O)c2=O","inchi_key":"BPFYOAJNDMUVBL-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3726475","NameAliasMer":"marbofloxacin","MOAclue":"Bacterial DNA gyrase inhibitor","mergeMOA":"Bacterial DNA gyrase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59524082","pert_iname":"maribavir","canonical_smiles":"CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O","inchi_key":"KJFBVJALEQWJBS-XUXIUFHCSA-N","NameAliasMer":"maribavir","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36377456","pert_iname":"marmesin","canonical_smiles":"CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1","inchi_key":"FWYSBEAFFPBAQU-LBPRGKRZSA-N","is_touchstone":1,"pubchem_cid":"334704","chembl_id":"CHEMBL442813","molregno":465568,"PubChem_ID":334704,"pref_name":"MARMESIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"marmesin","MOAclue":"Angiogenesis inhibitor","mergeMOA":"Angiogenesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84943004","pert_iname":"MC-1293","canonical_smiles":"Cc1ccc(cc1)C(=O)c1cc(C=CC(=O)NO)n(C)c1","inchi_key":"JUNHQBJCWZVSAT-BQYQJAHWSA-N","is_touchstone":0,"pubchem_cid":"10401611","chembl_id":"CHEMBL51356","molregno":76466,"PubChem_ID":10401611,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MC-1293","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31168993","pert_iname":"BRD-K31168993","canonical_smiles":"CSc1ccc(cc1)[C@H]1CN2CCC[C@H]2c2ccccc12","inchi_key":"YVKDUIAAPBKHMJ-MOPGFXCFSA-N","is_touchstone":0,"pubchem_cid":"6336338","chembl_id":"CHEMBL361259","molregno":313195,"PubChem_ID":6336338,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K31168993","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83336168","pert_iname":"MD-040","canonical_smiles":"COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OCCN(C)CCOc1c(OC)cc(C=CC(=O)N2CCC=CC2=O)cc1OC","inchi_key":"RTMCABLCJUSQFP-QUMQEAAQSA-N","is_touchstone":0,"pubchem_cid":"73707398","NameAliasMer":"MD-040","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74797618","pert_iname":"MD-049","canonical_smiles":"COc1cc(C=CC(=O)N2CCC=C(C#Cc3ccccc3F)C2=O)cc(OC)c1OC","inchi_key":"OSMBHPUZSJCCFM-JLHYYAGUSA-N","is_touchstone":0,"pubchem_cid":"72947407","chembl_id":"CHEMBL4239206","molregno":2303777,"PubChem_ID":72947407,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MD-049","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92758126","pert_iname":"MD-920","canonical_smiles":"C[C@@]12[C@H]3[C@H](C(O)=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O","inchi_key":"IXORZMNAPKEEDV-OBDJNFEBSA-N","is_touchstone":1,"pubchem_cid":"6466","chembl_id":"CHEMBL1232952","molregno":695302,"PubChem_ID":6466,"DrugBank_ID":"DB07814","pref_name":"GIBBERELLIN A3","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MD-920","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09854848","pert_iname":"MD-II-008-P","canonical_smiles":"COc1cc(cc(OC)c1OC)C=CC(=O)N1CCCC=CC1=O","inchi_key":"FQRKTLQLLNVYMI-CMDGGOBGSA-N","is_touchstone":0,"pubchem_cid":"60194076","chembl_id":"CHEMBL3184547","molregno":1673838,"PubChem_ID":60194076,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MD-II-008-P","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86472598","pert_iname":"MD-II-051","canonical_smiles":"COc1cc(cc(OC)c1OC)C=CC(=O)N1CCC=C(C#CC2CC2)C1=O","inchi_key":"QJMFPDBBSFMUCX-PKNBQFBNSA-N","is_touchstone":0,"pubchem_cid":"72947410","NameAliasMer":"MD-II-051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A63444178","pert_iname":"ME-0328","canonical_smiles":"CC(NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccccc1","inchi_key":"QIHBWVVVRYYYRO-UHFFFAOYSA-N","NameAliasMer":"ME-0328","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96144918","pert_iname":"mead-acid","canonical_smiles":"CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)O","inchi_key":"UNSRRHDPHVZAHH-YOILPLPUSA-N","is_touchstone":1,"pubchem_cid":"5312531","chembl_id":"CHEMBL1865841","molregno":1206412,"PubChem_ID":5312531,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"mead-acid","MOAclue":"KPL-1 tumor suppressor","mergeMOA":"KPL-1 tumor suppressor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09764130","pert_iname":"mead-ethanolamide","canonical_smiles":"CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)NCCO","inchi_key":"YKGQBEGMUSSPFY-YOILPLPUSA-N","is_touchstone":1,"pubchem_cid":"16061185","NameAliasMer":"mead-ethanolamide","MOAclue":"Cannabinoid receptor agonist","mergeMOA":"Cannabinoid receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77987382","pert_iname":"mebendazole","canonical_smiles":"COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c1ccccc1","inchi_key":"OPXLLQIJSORQAM-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4030","chembl_id":"CHEMBL685","molregno":29637,"PubChem_ID":4030,"DrugBank_ID":"DB00643","pref_name":"MEBENDAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1974,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1971,"availability_type":1,"usan_stem":"-bendazole","usan_stem_definition":"anthelmintics (tibendazole type)","indication_class":"Anthelmintic","withdrawn_flag":0,"mechanism_of_action":"Tubulin inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"mebendazole","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"TUBA1A; TUBB; TUBB4B","mergeTargets":"TUBA1A; TUBB; TUBB4B","Ntar":3,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Carboxyterminal post-translational modifications of tubulin; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Disease; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; SARS-CoV Infections; Sealing of the nuclear envelope (NE) by ESCRT-III"}
{"pert_id":"BRD-M45580279","pert_iname":"mebhydrolin","canonical_smiles":"CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4","inchi_key":"ITXNFTVFLSJYOO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707357","NameAliasMer":"mebhydrolin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41051431","pert_iname":"mecillinam","canonical_smiles":"CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(O)=O","inchi_key":"BWWVAEOLVKTZFQ-ISVUSNJMSA-N","is_touchstone":1,"pubchem_cid":"36273","NameAliasMer":"mecillinam","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A45140972","pert_iname":"meclocycline","canonical_smiles":"CN(C)[C@H]1[C@@H]2[C@@H](O)C3C(C(=O)c4c(O)ccc(Cl)c4C3=C)C(=O)[C@]2(O)C(=O)C(C(=O)N)C1=O","inchi_key":"YKYBWGJKLYMCFI-LOXSQDDVSA-N","is_touchstone":1,"pubchem_cid":"54682932","chembl_id":"CHEMBL1594055","molregno":1017939,"PubChem_ID":54682932,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"meclocycline","MOAclue":"Bacterial 30S ribosomal subunit inhibitor; Bacterial 50S ribosomal subunit inhibitor","mergeMOA":"Bacterial 30S ribosomal subunit inhibitor; Bacterial 50S ribosomal subunit inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10314788","pert_iname":"meclofenoxate","canonical_smiles":"CN(C)CCOC(=O)COc1ccc(Cl)cc1","inchi_key":"XZTYGFHCIAKPGJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4039","chembl_id":"CHEMBL64545","molregno":95805,"PubChem_ID":4039,"DrugBank_ID":"DB13758","pref_name":"MECLOFENOXATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"meclofenoxate","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K20655524","pert_iname":"mefexamide","canonical_smiles":"CCN(CC)CCNC(=O)COc1ccc(OC)cc1","inchi_key":"HUNIPYLVUPMFCZ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4045","chembl_id":"CHEMBL1368380","molregno":792264,"PubChem_ID":4045,"pref_name":"MEFEXAMIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1967,"indication_class":"Stimulant (central)","withdrawn_flag":0,"NameAliasMer":"mefexamide","MOAclue":"Psychoactive drug","mergeMOA":"Psychoactive drug","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40645748","pert_iname":"mefloquine","canonical_smiles":"O[C@H]([C@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F","inchi_key":"XEEQGYMUWCZPDN-DOMZBBRYSA-N","is_touchstone":0,"pubchem_cid":"4046","chembl_id":"CHEMBL416956","molregno":51162,"PubChem_ID":4046,"DrugBank_ID":"DB00358","pref_name":"MEFLOQUINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1989,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":1,"indication_class":"Antimalarial","withdrawn_flag":0,"NameAliasMer":"mefloquine","MOAclue":"Adenosine receptor antagonist; Hemoglobin antagonist","mergeMOA":"Adenosine receptor antagonist; Hemoglobin antagonist","t_gn_sym":"ADORA2A; HBA1; HBA2; PANX1","mergeTargets":"ADORA2A; HBA1; HBA2; PANX1","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Binding and Uptake of Ligands by Scavenger Receptors; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytoprotection by HMOX1; Disease; Electric Transmission Across Gap Junctions; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Heme signaling; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Neuronal System; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Nucleotide-like (purinergic) receptors; O2/CO2 exchange in erythrocytes; Scavenging of heme from plasma; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism; The NLRP3 inflammasome; Transmission across Electrical Synapses; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-A89585551","pert_iname":"mefloquine","canonical_smiles":"OC(C1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F","inchi_key":"XEEQGYMUWCZPDN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4046","chembl_id":"CHEMBL416956","molregno":51162,"PubChem_ID":4046,"DrugBank_ID":"DB00358","pref_name":"MEFLOQUINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1989,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":1,"indication_class":"Antimalarial","withdrawn_flag":0,"NameAliasMer":"mefloquine","MOAclue":"Adenosine receptor antagonist; Hemoglobin antagonist","mergeMOA":"Adenosine receptor antagonist; Hemoglobin antagonist","t_gn_sym":"ADORA2A; HBA1; HBA2; PANX1","mergeTargets":"ADORA2A; HBA1; HBA2; PANX1","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Binding and Uptake of Ligands by Scavenger Receptors; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytoprotection by HMOX1; Disease; Electric Transmission Across Gap Junctions; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Heme signaling; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Neuronal System; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Nucleotide-like (purinergic) receptors; O2/CO2 exchange in erythrocytes; Scavenging of heme from plasma; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism; The NLRP3 inflammasome; Transmission across Electrical Synapses; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K12002134","pert_iname":"megestrol","canonical_smiles":"CC(=O)O[C@]1(CC[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C)C(C)=O","inchi_key":"RQZAXGRLVPAYTJ-CNILUYSSSA-N","is_touchstone":1,"pubchem_cid":"73707408","NameAliasMer":"megestrol","MOAclue":"Progesterone receptor agonist; progesterone receptor agonist","mergeMOA":"Progesterone receptor agonist; progesterone receptor agonist","t_gn_sym":"PGR","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K60132694","pert_iname":"megestrol","canonical_smiles":"CC(=O)O[C@@]1(CC[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)=O","inchi_key":"RQZAXGRLVPAYTJ-BZRZIXHKSA-N","is_touchstone":1,"pubchem_cid":"73707408","NameAliasMer":"megestrol","MOAclue":"Progesterone receptor agonist; progesterone receptor agonist","mergeMOA":"Progesterone receptor agonist; progesterone receptor agonist","t_gn_sym":"PGR","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K51324732","pert_iname":"meglitinide","canonical_smiles":"COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)C(O)=O","inchi_key":"SWLAMJPTOQZTAE-UHFFFAOYSA-N","NameAliasMer":"meglitinide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28595280","pert_iname":"meglumine","canonical_smiles":"CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO","inchi_key":"MBBZMMPHUWSWHV-BDVNFPICSA-N","is_touchstone":0,"pubchem_cid":"8567","chembl_id":"CHEMBL1200570","molregno":674521,"PubChem_ID":8567,"pref_name":"MEGLUMINE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Diagnostic Aid (radiopaque medium)","withdrawn_flag":0,"NameAliasMer":"meglumine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99338088","pert_iname":"melengestrol","canonical_smiles":"CC(=O)O[C@]1(C(C)=O)C(=C)C[C@@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"UDKABVSQKJNZBH-MMTYHIRTSA-N","is_touchstone":0,"pubchem_cid":"51695577","NameAliasMer":"melengestrol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87827419","pert_iname":"melphalan","canonical_smiles":"N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O","inchi_key":"SGDBTWWWUNNDEQ-LBPRGKRZSA-N","is_touchstone":0,"pubchem_cid":"4053","chembl_id":"CHEMBL429405","molregno":2640,"PubChem_ID":4053,"pref_name":"SARCOLYSIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"melphalan","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A08200164","pert_iname":"melphalan","canonical_smiles":"NC(Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O","inchi_key":"SGDBTWWWUNNDEQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4053","chembl_id":"CHEMBL429405","molregno":2640,"PubChem_ID":4053,"pref_name":"SARCOLYSIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"melphalan","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78126613","pert_iname":"menadione","canonical_smiles":"CC1=CC(=O)c2ccccc2C1=O","inchi_key":"MJVAVZPDRWSRRC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4055","chembl_id":"CHEMBL590","molregno":19344,"PubChem_ID":4055,"DrugBank_ID":"DB00170","pref_name":"MENADIONE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Vitamin (prothrombogenic)","withdrawn_flag":0,"NameAliasMer":"menadione","MOAclue":"Mitochondrial DNA polymerase inhibitor; Phosphatase inhibitor","mergeMOA":"Mitochondrial DNA polymerase inhibitor; Phosphatase inhibitor","t_gn_sym":"AOX1; BGLAP; CDC25A; F10; F2; F7; F9; GGCX; NQO1; NQO2; PKM; PROC; PROS1; PROZ; RP11-196G11.1; VKORC1; VKORC1L1","mergeTargets":"AOX1; BGLAP; CDC25A; F10; F2; F7; F9; GGCX; NQO1; NQO2; PKM; PROC; PROS1; PROZ; RP11-196G11.1; VKORC1; VKORC1L1","Ntar":17,"isLAD":true,"Target_pathway":"Activation of ATR in response to replication stress; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Common Pathway of Fibrin Clot Formation; Complement cascade; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Defective F8 cleavage by thrombin; Defective F9 activation; Defective F9 secretion; Defective F9 variant does not activate FX; Defective cofactor function of FVIIIa variant; Defective factor IX causes hemophilia B; Defective factor IX causes thrombophilia; Defective factor VIII causes hemophilia A; Defective factor XII causes hereditary angioedema; Defective gamma-carboxylation of F9; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Disease; Diseases of hemostasis; Diseases of programmed cell death; Extrinsic Pathway of Fibrin Clot Formation; Formation of Fibrin Clot (Clotting Cascade); G alpha (q) signalling events; G0 and Early G1; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2/M Checkpoints; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Glucose metabolism; Glycolysis; Hemostasis; Immune System; Innate Immune System; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of polyamines; Metabolism of proteins; Metabolism of vitamin K; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Neurodegenerative Diseases; Neutrophil degranulation; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; Polo-like kinase mediated events; Post-translational protein modification; Post-translational protein phosphorylation; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of Complement cascade; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of ornithine decarboxylase (ODC); Removal of aminoterminal propeptides from gamma-carboxylated proteins; Response to elevated platelet cytosolic Ca2+; S Phase; Signal Transduction; Signaling by GPCR; Thrombin signalling through proteinase activated receptors (PARs); Transcription of E2F targets under negative control by DREAM complex; Transcriptional regulation by RUNX2; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Ub-specific processing proteases; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Vitamins B6 activation to pyridoxal phosphate; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-A62421304","pert_iname":"mepenzolate","canonical_smiles":"C[N+]1(C)CCCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1","inchi_key":"GKNPSSNBBWDAGH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6461","chembl_id":"CHEMBL1724","molregno":554127,"PubChem_ID":6461,"pref_name":"MEPENZOLATE BROMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1956,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Anticholinergic","withdrawn_flag":0,"mechanism_of_action":"Muscarinic acetylcholine receptor M1 antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Role in regulating gastric secretion, M1 likely involved","NameAliasMer":"mepenzolate","mergeMOA":"Muscarinic acetylcholine receptor M1 antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A55469827","pert_iname":"mephenesin","canonical_smiles":"Cc1ccccc1OCC(O)CO","inchi_key":"JWDYCNIAQWPBHD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4059","chembl_id":"CHEMBL229128","molregno":380430,"PubChem_ID":4059,"DrugBank_ID":"DB13583","pref_name":"MEPHENESIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"mephenesin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18194590","pert_iname":"mephentermine","canonical_smiles":"CNC(C)(C)Cc1ccccc1","inchi_key":"RXQCGGRTAILOIN-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3677","chembl_id":"CHEMBL1201234","molregno":675185,"PubChem_ID":3677,"DrugBank_ID":"DB01365","pref_name":"MEPHENTERMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1951,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Adrenergic (vasoconstrictor)","withdrawn_flag":0,"NameAliasMer":"mephentermine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3","mergeTargets":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3","Ntar":8,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-M61872305","pert_iname":"mephentermine","canonical_smiles":"CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1","inchi_key":"NOVKIURGAXWREA-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3677","chembl_id":"CHEMBL1201234","molregno":675185,"PubChem_ID":3677,"DrugBank_ID":"DB01365","pref_name":"MEPHENTERMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1951,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Adrenergic (vasoconstrictor)","withdrawn_flag":0,"NameAliasMer":"mephentermine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3","mergeTargets":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3","Ntar":8,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A03216249","pert_iname":"mepivacaine","canonical_smiles":"CN1CCCCC1C(=O)Nc1c(C)cccc1C","inchi_key":"INWLQCZOYSRPNW-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4062","chembl_id":"CHEMBL1087","molregno":147981,"PubChem_ID":4062,"DrugBank_ID":"DB00961","pref_name":"MEPIVACAINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1960,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-caine","usan_stem_definition":"local anesthetics","indication_class":"Anesthetic (local)","withdrawn_flag":0,"NameAliasMer":"mepivacaine","MOAclue":"Potassium channel blocker; Sodium channel blocker","mergeMOA":"Potassium channel blocker; Sodium channel blocker","t_gn_sym":"SCN10A; SCN9A","mergeTargets":"SCN10A; SCN9A","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-K65417056","pert_iname":"meprylcaine","canonical_smiles":"CCCNC(C)(C)COC(=O)c1ccccc1","inchi_key":"VXJABHHJLXLNMP-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4065","chembl_id":"CHEMBL127810","molregno":209228,"PubChem_ID":4065,"pref_name":"MEPRYLCAINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-caine","usan_stem_definition":"local anesthetics","withdrawn_flag":0,"NameAliasMer":"meprylcaine","MOAclue":"Local anesthetic","mergeMOA":"Local anesthetic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A02710418","pert_iname":"meptazinol","canonical_smiles":"CCC1(CCCCN(C)C1)c1cccc(O)c1","inchi_key":"JLICHNCFTLFZJN-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"41049","chembl_id":"CHEMBL314437","molregno":139237,"PubChem_ID":41049,"DrugBank_ID":"DB13478","pref_name":"MEPTAZINOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"availability_type":-1,"indication_class":"Analgesic","withdrawn_flag":0,"NameAliasMer":"meptazinol","MOAclue":"Opioid receptor agonist","mergeMOA":"Opioid receptor agonist","t_gn_sym":"BCHE","mergeTargets":"BCHE","Ntar":1,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A21072306","pert_iname":"merbromin","canonical_smiles":"O[Hg]c1c(O)c(Br)cc2c1Oc3cc(O)c(Br)cc3C42OC(=O)c5ccccc54","inchi_key":"GWQCGQYPYHOMSJ-UHFFFAOYSA-M","is_touchstone":0,"pubchem_cid":"4564401","NameAliasMer":"merbromin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91601245","pert_iname":"mercaptopurine","canonical_smiles":"S=c1[nH]cnc2nc[nH]c12","inchi_key":"GLVAUDGFNGKCSF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2724350","chembl_id":"CHEMBL1200751","molregno":674702,"PubChem_ID":2724350,"pref_name":"MERCAPTOPURINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1953,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-apt-","usan_stem_definition":"aptamers, classical and mirror","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"Amidophosphoribosyltransferase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Prodrug enzyme: hypoxanthine-guanine phosphoribosyl transferase (HGPRT; ec 2.4.2.8)","NameAliasMer":"mercaptopurine","MOAclue":"Immunosuppressant; Protein synthesis inhibitor; Purine antagonist","mergeMOA":"Immunosuppressant; Protein synthesis inhibitor; Purine antagonist; Amidophosphoribosyltransferase inhibitor","t_gn_sym":"HPRT1; IMPDH1; IMPDH2; PPAT","mergeTargets":"HPRT1; IMPDH1; IMPDH2; PPAT","Ntar":4,"isLAD":false,"Target_pathway":"Disease; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of nucleotides; Neutrophil degranulation; Nucleobase biosynthesis; Nucleotide salvage; Potential therapeutics for SARS; Purine ribonucleoside monophosphate biosynthesis; Purine salvage; SARS-CoV Infections"}
{"pert_id":"BRD-K69726595","pert_iname":"mericitabine","canonical_smiles":"CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C","inchi_key":"MLESJYFEMSJZLZ-MAAOGQSESA-N","NameAliasMer":"mericitabine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01612348","pert_iname":"meropenem","canonical_smiles":"C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C","inchi_key":"DMJNNHOOLUXYBV-PQTSNVLCSA-N","is_touchstone":1,"pubchem_cid":"441130","NameAliasMer":"meropenem","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74615293","pert_iname":"meropenem","canonical_smiles":"C[C@@H](O)[C@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O","inchi_key":"DMJNNHOOLUXYBV-HRRXFJGFSA-N","is_touchstone":1,"pubchem_cid":"441130","NameAliasMer":"meropenem","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M40783228","pert_iname":"mesna","canonical_smiles":"OS(=O)(=O)CCS","inchi_key":"ZNEWHQLOPFWXOF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"23662354","NameAliasMer":"mesna","MOAclue":"Antioxidant","mergeMOA":"Antioxidant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18523449","pert_iname":"mestanolone","canonical_smiles":"C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"WYZDXEKUWRCKOB-YDSAWKJFSA-N","is_touchstone":1,"pubchem_cid":"10633","chembl_id":"CHEMBL261514","molregno":429060,"PubChem_ID":10633,"pref_name":"MESTANOLONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-olone","usan_stem_definition":"steroids (not prednisolone derivatives)","withdrawn_flag":0,"NameAliasMer":"mestanolone","MOAclue":"Androgenic steroid","mergeMOA":"Androgenic steroid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A02189320","pert_iname":"met-leu-phe","canonical_smiles":"CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O","inchi_key":"CHDYFPCQVUOJEB-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"91672","NameAliasMer":"met-leu-phe","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16474819","pert_iname":"metacetamol","canonical_smiles":"CC(=O)Nc1cccc(O)c1","inchi_key":"QLNWXBAGRTUKKI-UHFFFAOYSA-N","NameAliasMer":"metacetamol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A42346008","pert_iname":"metanephrine","canonical_smiles":"CNCC(O)c1ccc(O)c(OC)c1","inchi_key":"JWJCTZKFYGDABJ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"21100","chembl_id":"CHEMBL775","molregno":44365,"PubChem_ID":21100,"pref_name":"METANEPHRINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"metanephrine","MOAclue":"Epinephrine metabolite","mergeMOA":"Epinephrine metabolite","t_gn_sym":"COMT; LRTOMT","mergeTargets":"COMT; LRTOMT","Ntar":2,"isLAD":false,"Target_pathway":"Biological oxidations; Disease; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Infectious disease; Metabolism; Methylation; Neuronal System; Neurotransmitter clearance; Phase II - Conjugation of compounds; Potential therapeutics for SARS; SARS-CoV Infections; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K96253961","pert_iname":"metaraminol","canonical_smiles":"C[C@H](N)[C@H](O)c1cccc(O)c1","inchi_key":"WXFIGDLSSYIKKV-RCOVLWMOSA-N","is_touchstone":0,"pubchem_cid":"6419984","chembl_id":"CHEMBL2062262","molregno":1355853,"PubChem_ID":6419984,"pref_name":"METARAMINOL BITARTRATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1954,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Adrenergic","withdrawn_flag":0,"mechanism_of_action":"Adrenergic receptor alpha-1 agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"metaraminol","mergeMOA":"Adrenergic receptor alpha-1 agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A94709349","pert_iname":"metaxalone","canonical_smiles":"Cc1cc(C)cc(OCC2CNC(=O)O2)c1","inchi_key":"IMWZZHHPURKASS-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"15459","chembl_id":"CHEMBL1079604","molregno":611679,"PubChem_ID":15459,"DrugBank_ID":"DB00660","pref_name":"METAXALONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1962,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"indication_class":"Relaxant (skeletal muscle)","withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"metaxalone","MOAclue":"Muscle relaxant","mergeMOA":"Muscle relaxant; Unknown","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A38218502","pert_iname":"metenkephalin","canonical_smiles":"CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(O)=O","inchi_key":"YFGBQHOOROIVKG-UHFFFAOYSA-N","NameAliasMer":"metenkephalin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79602928","pert_iname":"metformin","canonical_smiles":"CN(C)C(=N)NC(N)=N","inchi_key":"XZWYZXLIPXDOLR-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4091","chembl_id":"CHEMBL1431","molregno":369464,"PubChem_ID":4091,"DrugBank_ID":"DB00331","pref_name":"METFORMIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1995,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"availability_type":1,"usan_stem":"-formin","usan_stem_definition":"hypoglycemics (phenformin type)","indication_class":"Antidiabetic","withdrawn_flag":0,"NameAliasMer":"metformin","MOAclue":"Insulin sensitizer","mergeMOA":"Insulin sensitizer","t_gn_sym":"ACACB; HBA1; IGFBP1; INS; INSR; IRS1; LEP; PLAT; PRKAA2; PRKAB1; RETN; SERPINE1; SLC22A1; SLC22A2; SLC2A4; SLC47A1; SLC47A2","mergeTargets":"ACACB; HBA1; IGFBP1; INS; INSR; IRS1; LEP; PLAT; PRKAA2; PRKAB1; RETN; SERPINE1; SLC22A1; SLC22A2; SLC2A4; SLC47A1; SLC47A2","Ntar":17,"isLAD":true,"Target_pathway":"AMPK inhibits chREBP transcriptional activation activity; ATF4 activates genes in response to endoplasmic reticulum  stress; Abacavir transmembrane transport; Abacavir transport and metabolism; Activated NTRK3 signals through PI3K; Activation of AMPK downstream of NMDARs; Activation of NMDA receptors and postsynaptic events; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of gene expression by SREBF (SREBP); Amyloid fiber formation; Asparagine N-linked glycosylation; Autophagy; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Binding and Uptake of Ligands by Scavenger Receptors; Biotin transport and metabolism; COPI-mediated anterograde transport; Carnitine metabolism; Cellular hexose transport; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; ChREBP activates metabolic gene expression; Circadian Clock; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Dissolution of Fibrin Clot; ECM proteoglycans; ER to Golgi Anterograde Transport; Energy dependent regulation of mTOR by LKB1-AMPK; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Extracellular matrix organization; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; HCMV Early Events; HCMV Infection; HCMV Late Events; Heme signaling; Hemostasis; IGF1R signaling cascade; IRS activation; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Incretin synthesis, secretion, and inactivation; Infectious disease; Innate Immune System; Insulin processing; Insulin receptor recycling; Insulin receptor signalling cascade; Integration of energy metabolism; Interleukin-7 signaling; Intracellular signaling by second messengers; Lipophagy; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial biogenesis; Na+/Cl- dependent neurotransmitter transporters; Negative regulation of the PI3K/AKT network; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Neutrophil degranulation; Norepinephrine Neurotransmitter Release Cycle; O2/CO2 exchange in erythrocytes; Organelle biogenesis and maintenance; Organic cation transport; Organic cation/anion/zwitterion transport; PERK regulates gene expression; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Peptide hormone metabolism; Platelet activation, signaling and aggregation; Platelet degranulation; Post NMDA receptor activation events; Post-translational protein modification; Post-translational protein phosphorylation; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of beta-cell development; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of gene expression in beta cells; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; SOS-mediated signalling; Scavenging of heme from plasma; Selective autophagy; Signal Transduction; Signal attenuation; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Leptin; Signaling by NTRK1 (TRKA); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Synthesis, secretion, and deacylation of Ghrelin; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation of white adipocyte differentiation; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Transport to the Golgi and subsequent modification; Unfolded Protein Response (UPR); Vesicle-mediated transport"}
{"pert_id":"BRD-K88679075","pert_iname":"methandriol","canonical_smiles":"C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C","inchi_key":"WRWBCPJQPDHXTJ-DTMQFJJTSA-N","is_touchstone":1,"pubchem_cid":"229021","chembl_id":"CHEMBL1079446","molregno":612387,"PubChem_ID":229021,"pref_name":"METHANDRIOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-andr-","usan_stem_definition":"androgens","withdrawn_flag":0,"NameAliasMer":"methandriol","MOAclue":"Androgenic steroid","mergeMOA":"Androgenic steroid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09859624","pert_iname":"methantheline","canonical_smiles":"CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc12","inchi_key":"GZHFODJQISUKAY-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4097","chembl_id":"CHEMBL1201264","molregno":675215,"PubChem_ID":4097,"DrugBank_ID":"DB00940","pref_name":"METHANTHELINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1951,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"withdrawn_flag":0,"NameAliasMer":"methantheline","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; HRH2","mergeTargets":"CHRM1; HRH2","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K30114692","pert_iname":"methenamine","canonical_smiles":"C1N2CN3CN1CN(C2)C3","inchi_key":"VKYKSIONXSXAKP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4101","chembl_id":"CHEMBL1201270","molregno":675221,"PubChem_ID":4101,"DrugBank_ID":"DB06799","pref_name":"METHENAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1967,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"indication_class":"Antibacterial (urinary)","withdrawn_flag":0,"NameAliasMer":"methenamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02764365","pert_iname":"methiazole","canonical_smiles":"COC(=O)Nc1nc2cc(SC(C)C)ccc2[nH]1","inchi_key":"SXJIZQPZESTWLD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6604471","chembl_id":"CHEMBL1354363","molregno":778247,"PubChem_ID":6604471,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"methiazole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66195174","pert_iname":"methoxychlor","canonical_smiles":"COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl","inchi_key":"IAKOZHOLGAGEJT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4115","chembl_id":"CHEMBL362919","molregno":328167,"PubChem_ID":4115,"pref_name":"METHOXYCHLOR","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"methoxychlor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12437911","pert_iname":"methoxypyruvic-acid","canonical_smiles":"COc1cc(CC(=O)C(O)=O)ccc1OCc1ccccc1","inchi_key":"SFMKYOIUXKXHGF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44721090","NameAliasMer":"methoxypyruvic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12683773","pert_iname":"methyl-fasudil","canonical_smiles":"Cc1cncc2cccc(c12)S(=O)(=O)N3CCCNCC3","inchi_key":"UGJIFGVOVGCXQP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"9951687","NameAliasMer":"methyl-fasudil","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10103010","pert_iname":"methyl-salicylate","canonical_smiles":"COC(=O)c1ccccc1O","inchi_key":"OSWPMRLSEDHDFF-UHFFFAOYSA-N","NameAliasMer":"methyl-salicylate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A08062015","pert_iname":"methyl-testosterone","canonical_smiles":"CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C","inchi_key":"GCKMFJBGXUYNAG-UHFFFAOYSA-N","NameAliasMer":"methyl-testosterone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M98379218","pert_iname":"methylatropine","canonical_smiles":"C[N+]1(C)C2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3.[O-][N+](=O)[O-]","inchi_key":"NEDVJZNVOSNSHF-MYLLRIMASA-N","is_touchstone":0,"pubchem_cid":"51371412","NameAliasMer":"methylatropine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46531780","pert_iname":"methyl-benzethonium","canonical_smiles":"Cc1cc(ccc1OCCOCC[N+](C)(C)Cc1ccccc1)C(C)(C)CC(C)(C)C","inchi_key":"UQOOPIMXBSPVJI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5702238","chembl_id":"CHEMBL1321398","molregno":745282,"PubChem_ID":5702238,"pref_name":"METHYLBENZETHONIUM CHLORIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"indication_class":"Anti-Infective, Topical","withdrawn_flag":0,"NameAliasMer":"methyl-benzethonium","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82259334","pert_iname":"methyl-dopate","canonical_smiles":"CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1","inchi_key":"SVEBYYWCXTVYCR-LBPRGKRZSA-N","is_touchstone":0,"pubchem_cid":"17277","chembl_id":"CHEMBL1201233","molregno":675184,"PubChem_ID":17277,"pref_name":"METHYLDOPATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1962,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"indication_class":"Antihypertensive","withdrawn_flag":0,"NameAliasMer":"methyl-dopate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78321730","pert_iname":"methylparaben","canonical_smiles":"COC(=O)c1ccc(O)cc1","inchi_key":"LXCFILQKKLGQFO-UHFFFAOYSA-N","NameAliasMer":"methylparaben","t_gn_sym":"INS-IGF2","mergeTargets":"INS-IGF2","Ntar":1,"isLAD":false}
{"pert_id":"BRD-K52560704","pert_iname":"methylstat","canonical_smiles":"COC(=O)C=CC(=O)N(CCCCNCC1=CC=C(C=C1)COC(=O)NC2=CC=CC3=CC=CC=C32)O","inchi_key":"MUJOCHRZXRZONW-UHFFFAOYSA-N","NameAliasMer":"methylstat","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79134921","pert_iname":"methyltyramine","canonical_smiles":"CNCCc1ccc(O)cc1","inchi_key":"AXVZFRBSCNEKPQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"9727","NameAliasMer":"methyltyramine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58265391","pert_iname":"meticrane","canonical_smiles":"Cc1cc2CCCS(=O)(=O)c2cc1S(N)(=O)=O","inchi_key":"FNQQBFNIYODEMB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4165","chembl_id":"CHEMBL1318341","molregno":742225,"PubChem_ID":4165,"DrugBank_ID":"DB13284","pref_name":"METICRANE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"meticrane","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A45543382","pert_iname":"metrizamide","canonical_smiles":"CN(C(C)=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1I","inchi_key":"BAQCROVBDNBEEB-UBYUBLNFSA-N","is_touchstone":1,"pubchem_cid":"443944","chembl_id":"CHEMBL462394","molregno":453512,"PubChem_ID":443944,"pref_name":"METRIZAMIDE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1978,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1975,"availability_type":0,"withdrawn_flag":0,"NameAliasMer":"metrizamide","MOAclue":"Radiopaque medium","mergeMOA":"Radiopaque medium","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A47441220","pert_iname":"mevalonic-acid","canonical_smiles":"CC(O)(CCOP(O)(O)=O)CC(O)=O","inchi_key":"OKZYCXHTTZZYSK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"476","NameAliasMer":"mevalonic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A82396632","pert_iname":"miconazole","canonical_smiles":"Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1","inchi_key":"BYBLEWFAAKGYCD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4189","chembl_id":"CHEMBL91","molregno":8917,"PubChem_ID":4189,"DrugBank_ID":"DB01110","pref_name":"MICONAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1974,"oral":0,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1970,"availability_type":2,"usan_stem":"-conazole","usan_stem_definition":"systemic antifungals (miconazole type)","indication_class":"Antifungal","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 51 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"miconazole","mergeMOA":"Cytochrome P450 51 inhibitor","t_gn_sym":"CYP51A1; KCNH2; KCNH6; KCNH7; KCNMA1; KCNMB1; KCNMB2; KCNMB3; KCNMB4; KCNN1; KCNN2; KCNN3; KCNN4; NOS2; NOS3; NR1I2","mergeTargets":"CYP51A1; KCNH2; KCNH6; KCNH7; KCNMA1; KCNMB1; KCNMB2; KCNMB3; KCNMB4; KCNN1; KCNN2; KCNN3; KCNN4; NOS2; NOS3; NR1I2","Ntar":16,"isLAD":false,"Target_pathway":"Acetylcholine inhibits contraction of outer hair cells; Activation of gene expression by SREBF (SREBP); Biological oxidations; Ca2+ activated K+ channels; Cardiac conduction; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Developmental Biology; Disease; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ESR-mediated signaling; Endogenous sterols; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Muscle contraction; NOSIP mediated eNOS trafficking; NOSTRIN mediated eNOS trafficking; Nervous system development; Neuronal System; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; Peroxisomal protein import; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Platelet homeostasis; Post-translational protein modification; Potassium Channels; Protein localization; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulation of cholesterol biosynthesis by SREBP (SREBF); Response of Mtb to phagocytosis; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Suppression of phagosomal maturation; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Voltage gated Potassium channels; cGMP effects; eNOS activation"}
{"pert_id":"BRD-A03044413","pert_iname":"micropenin","canonical_smiles":"Cc1onc(c1C(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O)-c1ccccc1","inchi_key":"UWYHMGVUTGAWSP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4608","NameAliasMer":"micropenin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00532621","pert_iname":"midazolam","canonical_smiles":"Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4-n12","inchi_key":"DDLIGBOFAVUZHB-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"43032","chembl_id":"CHEMBL1200420","molregno":674371,"PubChem_ID":43032,"pref_name":"MIDAZOLAM HYDROCHLORIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1985,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"availability_type":1,"indication_class":"Anesthetic (injectable)","withdrawn_flag":0,"mechanism_of_action":"GABA-A receptor; anion channel positive allosteric modulator","action_type":"POSITIVE ALLOSTERIC MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"midazolam","MOAclue":"Benzodiazepine receptor agonist","mergeMOA":"Benzodiazepine receptor agonist; GABA-A receptor; anion channel positive allosteric modulator","t_gn_sym":"BRD4; CYP3A5; CYP3A7; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GABRR1; GABRR2; GABRR3","mergeTargets":"BRD4; CYP3A5; CYP3A7; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GABRR1; GABRR2; GABRR3","Ntar":21,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cytochrome P450 - arranged by substrate type; Disease; GABA receptor activation; Infectious disease; Metabolism; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase I - Functionalization of compounds; Potential therapeutics for SARS; SARS-CoV Infections; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses; Xenobiotics"}
{"pert_id":"BRD-A31811760","pert_iname":"miltefosine","canonical_smiles":"CCCCCCCCCCCCCCCCOP(O)(=O)OCC[N+](C)(C)C","inchi_key":"PQLXHQMOHUQAKB-UHFFFAOYSA-O","NameAliasMer":"miltefosine","t_gn_sym":"ABCB1; PLA2G1B","mergeTargets":"ABCB1; PLA2G1B","Ntar":2,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Phospholipid metabolism; Synthesis of PA; Transport of small molecules"}
{"pert_id":"BRD-A41020680","pert_iname":"minocycline","canonical_smiles":"CN(C)[C@@H]1C2CC3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@@]2(O)C(=O)C(C(=O)N)C1=O)N(C)C","inchi_key":"ZZZRUAITSXLWBH-PGBZFOFMSA-N","is_touchstone":0,"pubchem_cid":"44246707","chembl_id":"CHEMBL1558826","molregno":982710,"PubChem_ID":44246707,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"minocycline","t_gn_sym":"ALOX5; CASP1; CASP3; CYCS; IL1B; MMP9; VEGFA","mergeTargets":"ALOX5; CASP1; CASP3; CYCS; IL1B; MMP9; VEGFA","Ntar":7,"isLAD":true,"Target_pathway":"Activation of Matrix Metalloproteinases; Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Arachidonic acid metabolism; Assembly of collagen fibrils and other multimeric structures; Axon guidance; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Cell recruitment (pro-inflammatory response); Cellular response to chemical stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Collagen degradation; Collagen formation; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Death Receptor Signalling; Degradation of the extracellular matrix; Detoxification of Reactive Oxygen Species; Developmental Biology; Disease; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ESR-mediated signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; Fatty acid metabolism; Formation of apoptosome; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-18 signaling; Interleukin-37 signaling; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Leishmania infection; Metabolism; Metabolism of lipids; Mitochondrial biogenesis; NADE modulates death signalling; NOD1/2 Signaling Pathway; Nervous system development; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Other interleukin signaling; Platelet activation, signaling and aggregation; Platelet degranulation; Potential therapeutics for SARS; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Regulation of gene expression by Hypoxia-inducible Factor; Regulation of the apoptosome activity; Release of apoptotic factors from the mitochondria; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by VEGF; Stimulation of the cell death response by PAK-2p34; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Death Genes; The AIM2 inflammasome; The IPAF inflammasome; The NLRP3 inflammasome; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-A69651145","pert_iname":"minocycline","canonical_smiles":"CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C","inchi_key":"ZZZRUAITSXLWBH-CSYJEMQYSA-N","is_touchstone":0,"pubchem_cid":"44246707","chembl_id":"CHEMBL1558826","molregno":982710,"PubChem_ID":44246707,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"minocycline","t_gn_sym":"ALOX5; CASP1; CASP3; CYCS; IL1B; MMP9; VEGFA","mergeTargets":"ALOX5; CASP1; CASP3; CYCS; IL1B; MMP9; VEGFA","Ntar":7,"isLAD":true,"Target_pathway":"Activation of Matrix Metalloproteinases; Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Arachidonic acid metabolism; Assembly of collagen fibrils and other multimeric structures; Axon guidance; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Cell recruitment (pro-inflammatory response); Cellular response to chemical stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Collagen degradation; Collagen formation; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Death Receptor Signalling; Degradation of the extracellular matrix; Detoxification of Reactive Oxygen Species; Developmental Biology; Disease; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ESR-mediated signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; Fatty acid metabolism; Formation of apoptosome; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-18 signaling; Interleukin-37 signaling; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Leishmania infection; Metabolism; Metabolism of lipids; Mitochondrial biogenesis; NADE modulates death signalling; NOD1/2 Signaling Pathway; Nervous system development; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Other interleukin signaling; Platelet activation, signaling and aggregation; Platelet degranulation; Potential therapeutics for SARS; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Regulation of gene expression by Hypoxia-inducible Factor; Regulation of the apoptosome activity; Release of apoptotic factors from the mitochondria; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by VEGF; Stimulation of the cell death response by PAK-2p34; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Death Genes; The AIM2 inflammasome; The IPAF inflammasome; The NLRP3 inflammasome; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-A48237631","pert_iname":"mitomycin-c","canonical_smiles":"CO[C@@]12[C@@H]3NC3CN1C1=C([C@@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O","inchi_key":"NWIBSHFKIJFRCO-CPKMXBGFSA-N","is_touchstone":1,"pubchem_cid":"5746","chembl_id":"CHEMBL105","molregno":13590,"PubChem_ID":5746,"DrugBank_ID":"DB00305","pref_name":"MITOMYCIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":0,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1972,"availability_type":1,"usan_stem":"-mycin","usan_stem_definition":"antibiotics (Streptomyces strains)","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"mitomycin-c","MOAclue":"DNA alkylating agent; DNA inhibitor; DNA synthesis inhibitor","mergeMOA":"DNA alkylating agent; DNA inhibitor; DNA synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51418664","pert_iname":"mitomycin-c","canonical_smiles":"CO[C@@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O","inchi_key":"NWIBSHFKIJFRCO-CDOIZDJWSA-N","is_touchstone":1,"pubchem_cid":"5746","chembl_id":"CHEMBL105","molregno":13590,"PubChem_ID":5746,"DrugBank_ID":"DB00305","pref_name":"MITOMYCIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":0,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1972,"availability_type":1,"usan_stem":"-mycin","usan_stem_definition":"antibiotics (Streptomyces strains)","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"mitomycin-c","MOAclue":"DNA alkylating agent; DNA inhibitor; DNA synthesis inhibitor","mergeMOA":"DNA alkylating agent; DNA inhibitor; DNA synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18850819","pert_iname":"MK-0752","canonical_smiles":"OC(=O)CC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1","inchi_key":"XCGJIFAKUZNNOR-QCKZDCLWSA-N","NameAliasMer":"MK-0752","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29064493","pert_iname":"MK-801","canonical_smiles":"C[C@@]12N[C@@H](Cc3ccccc13)c1ccc(cc21)[Si](C)(C)C","inchi_key":"BLHSKYSSIQJRPI-RBUKOAKNSA-N","is_touchstone":0,"pubchem_cid":"73707575","NameAliasMer":"MK-801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34722304","pert_iname":"MK-801","canonical_smiles":"C[C@@]12N[C@@H](Cc3ccccc13)c1ccc(I)cc21","inchi_key":"OIXIOLPQZWIEAK-JKSUJKDBSA-N","is_touchstone":0,"pubchem_cid":"73707575","NameAliasMer":"MK-801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33892651","pert_iname":"ML-347","canonical_smiles":"COc1ccc(cc1)-c1cnc2c(cnn2c1)-c1cccc2ncccc12","inchi_key":"FVRYPYDPKSZGNS-UHFFFAOYSA-N","NameAliasMer":"ML-347","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68402494","pert_iname":"ML-9","canonical_smiles":"Clc1cccc2c(cccc12)S(=O)(=O)N1CCCNCC1","inchi_key":"OZSMSRIUUDGTEP-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"108047","chembl_id":"CHEMBL1257075","molregno":706070,"PubChem_ID":108047,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ML-9","MOAclue":"Myosin light chain kinase inhibitor","mergeMOA":"Myosin light chain kinase inhibitor","t_gn_sym":"MLCK; PKA; PKC; TRPC6","mergeTargets":"MLCK; PKA; PKC; TRPC6","Ntar":4,"isLAD":false,"Target_pathway":"Axon guidance; Developmental Biology; Effects of PIP2 hydrolysis; Elevation of cytosolic Ca2+ levels; G alpha (q) signalling events; GPCR downstream signalling; Hemostasis; Ion channel transport; Nervous system development; Netrin-1 signaling; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet homeostasis; Role of second messengers in netrin-1 signaling; Signal Transduction; Signaling by GPCR; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K59317601","pert_iname":"MLN-0128","canonical_smiles":"CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc12","inchi_key":"GYLDXIAOMVERTK-UHFFFAOYSA-N","NameAliasMer":"MLN-0128","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43410529","pert_iname":"MLN-2480","canonical_smiles":"C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(s1)C(=O)Nc1cc(c(Cl)cn1)C(F)(F)F","inchi_key":"VWMJHAFYPMOMGF-ZCFIWIBFSA-N","NameAliasMer":"MLN-2480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01578344","pert_iname":"BRD-K01578344","canonical_smiles":"C/C=C/Cn1c(SCCCc2ccccc2)nc3n(C)c(=O)[nH]c(=O)c13","inchi_key":"MGHRGGHCCMMDND-ONEGZZNKSA-N","is_touchstone":0,"pubchem_cid":"3123448","chembl_id":"CHEMBL1897371","molregno":1237942,"PubChem_ID":3123448,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K01578344","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53878242","pert_iname":"MMPX","canonical_smiles":"COCc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1","inchi_key":"NBLBCGUCPBXKOV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"155806","chembl_id":"CHEMBL307639","molregno":111665,"PubChem_ID":155806,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MMPX","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56077740","pert_iname":"MMPX","canonical_smiles":"COCc1nc2n(CC(C)C)c(=O)n(C)c(=O)c2[nH]1","inchi_key":"NBLBCGUCPBXKOV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"155806","chembl_id":"CHEMBL307639","molregno":111665,"PubChem_ID":155806,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MMPX","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A73605923","pert_iname":"mocimycin","canonical_smiles":"CCC(C(=O)NC/C=CC=C(C)/C(OC)C(C)C1OC(C=C/C=CC=C(C)/C(=O)c2c(O)cc[nH]c2=O)C(O)C1O)C3(O)OC(C=C/C=CC)C(C)(C)C(O)C3O","inchi_key":"HMSYAPGFKGSXAJ-GQARRPNOSA-N","is_touchstone":1,"pubchem_cid":"24069689","NameAliasMer":"mocimycin","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49372556","pert_iname":"mofezolac","canonical_smiles":"COc1ccc(cc1)c2noc(CC(=O)O)c2c3ccc(OC)cc3","inchi_key":"DJEIHHYCDCTAAH-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4237","chembl_id":"CHEMBL259972","molregno":429475,"PubChem_ID":4237,"pref_name":"MOFEZOLAC","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-ac","usan_stem_definition":"anti-inflammatory agents: pyrazole acetic acid derivatives","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase-1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Higher affinity for COX-1 over COX-2.","NameAliasMer":"mofezolac","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor; Cyclooxygenase-1 inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55375480","pert_iname":"monensin","canonical_smiles":"CC[C@]1(CC[C@@H](O1)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O2)[C@@H]4O[C@H](C[C@@H]4C)[C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C","inchi_key":"GAOZTHIDHYLHMS-DMGPNZDQSA-N","is_touchstone":0,"pubchem_cid":"441145","chembl_id":"CHEMBL256105","molregno":426514,"PubChem_ID":441145,"DrugBank_ID":"DB11430","pref_name":"MONENSIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1968,"indication_class":"Antibacterial; Antiprotozoal; Antifungal,Antiprotozoal; Antifungal; Antibacterial","withdrawn_flag":0,"NameAliasMer":"monensin","t_gn_sym":"ERBB3","mergeTargets":"ERBB3","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; GRB7 events in ERBB2 signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of the PI3K/AKT network; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; SHC1 events in ERBB2 signaling; Signal Transduction; Signaling by ERBB2; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-A43392971","pert_iname":"monocrotaline","canonical_smiles":"CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23","inchi_key":"QVCMHGGNRFRMAD-UHFFFAOYSA-N","NameAliasMer":"monocrotaline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A18246003","pert_iname":"monoethylhexylphthalate","canonical_smiles":"CCCCC(CC)COC(=O)c1ccccc1C(O)=O","inchi_key":"DJDSLBVSSOQSLW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"20393","chembl_id":"CHEMBL1867438","molregno":1208009,"PubChem_ID":20393,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"monoethylhexylphthalate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74820615","pert_iname":"morantel","canonical_smiles":"CN1CCCN=C1C=Cc1sccc1C","inchi_key":"NVEPPWDVLBMNMB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5353792","chembl_id":"CHEMBL1240978","molregno":700191,"PubChem_ID":5353792,"pref_name":"MORANTEL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"usan_stem":"-antel","usan_stem_definition":"anthelmintics (undefined group)","indication_class":"Anthelmintic","withdrawn_flag":0,"NameAliasMer":"morantel","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11590034","pert_iname":"morin","canonical_smiles":"Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O","inchi_key":"YXOLAZRVSSWPPT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5281670","chembl_id":"CHEMBL28626","molregno":42426,"PubChem_ID":5281670,"pref_name":"MORIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"morin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57291914","pert_iname":"moroxydine","canonical_smiles":"NC(=N)NC(=N)N1CCOCC1","inchi_key":"KJHOZAZQWVKILO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"76621","NameAliasMer":"moroxydine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32412559","pert_iname":"morphothebaine","canonical_smiles":"COc1ccc2C[C@H]3N(C)CCc4cc(O)cc(c34)-c2c1O","inchi_key":"LEWKYIVLAXKZAS-CQSZACIVSA-N","is_touchstone":1,"pubchem_cid":"5351542","chembl_id":"CHEMBL286929","molregno":47827,"PubChem_ID":5351542,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"morphothebaine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61988078","pert_iname":"moxidectin","canonical_smiles":"CON=C1C[C@]2(C[C@@H]3C[C@@H](CC=C(C)C[C@@H](C)C=CC=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@@H]([C@H]1C)C(C)=CC(C)C","inchi_key":"YZBLFMPOMVTDJY-CBYMMZEQSA-N","NameAliasMer":"moxidectin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66615216","pert_iname":"moxifloxacin","canonical_smiles":"COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1","inchi_key":"FABPRXSRWADJSP-MEDUHNTESA-N","is_touchstone":1,"pubchem_cid":"101526","NameAliasMer":"moxifloxacin","MOAclue":"Bacterial DNA gyrase inhibitor","mergeMOA":"Bacterial DNA gyrase inhibitor","t_gn_sym":"TOP2A; TOP2B","mergeTargets":"TOP2A; TOP2B","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K81144366","pert_iname":"moxisylyte","canonical_smiles":"CC(C)c1cc(OC(C)=O)c(C)cc1OCCN(C)C","inchi_key":"VRYMTAVOXVTQEF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6420039","NameAliasMer":"moxisylyte","t_gn_sym":"ADRA1B; ADRA1D; ADRA2B; ADRA2C","mergeTargets":"ADRA1B; ADRA1D; ADRA2B; ADRA2C","Ntar":4,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-A30590053","pert_iname":"MR-16728","canonical_smiles":"O=C(NCCCN1CCCCCC1)C(C1CCCCC1)c1ccccc1","inchi_key":"AGKAAJMNNVUNDK-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"378811","chembl_id":"CHEMBL1378945","molregno":802829,"PubChem_ID":378811,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MR-16728","MOAclue":"Acetylcholine release enhancer; Acetylcholine release stimulant","mergeMOA":"Acetylcholine release enhancer; Acetylcholine release stimulant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10575656","pert_iname":"MRS-3777","canonical_smiles":"C1CCC(CC1)Nc1nc(Oc2ccccc2)nc2[nH]cnc12","inchi_key":"OGCQBCHLFMBCCE-UHFFFAOYSA-N","NameAliasMer":"MRS-3777","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15262564","pert_iname":"mupirocin","canonical_smiles":"C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(C)=CC(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O","inchi_key":"MINDHVHHQZYEEK-HBBNESRFSA-N","is_touchstone":1,"pubchem_cid":"446596","chembl_id":"CHEMBL719","molregno":35271,"PubChem_ID":446596,"DrugBank_ID":"DB00410","pref_name":"MUPIROCIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1987,"oral":0,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1986,"availability_type":1,"usan_stem":"-rocin","usan_stem_definition":"t-RNA synthetase inhibitors","indication_class":"Antibacterial (topical)","withdrawn_flag":0,"mechanism_of_action":"Isoleucyl-tRNA synthetase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"mupirocin","MOAclue":"Isoleucyl-tRNA synthetase inhibitor","mergeMOA":"Isoleucyl-tRNA synthetase inhibitor","t_gn_sym":"IARS","mergeTargets":"IARS","Ntar":1,"isLAD":false}
{"pert_id":"BRD-K78867378","pert_iname":"MW-A1-12","canonical_smiles":"Cn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc12","inchi_key":"KPDOVJBEKCRATD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"701939","chembl_id":"CHEMBL1499951","molregno":923835,"PubChem_ID":701939,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-A1-12","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32010074","pert_iname":"MW-A1-14","canonical_smiles":"[O-][N+](=O)c1cnc2ccccc2c1Sc1ccccc1","inchi_key":"ADSOEWOILXZRRA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46926575","chembl_id":"CHEMBL1903162","molregno":1243733,"PubChem_ID":46926575,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-A1-14","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18025010","pert_iname":"MW-A1-18","canonical_smiles":"Cc1ccc(Sc2c([N+]([O-])=O)c(=O)oc3ccccc23)cc1","inchi_key":"AYTFWRLTLWWBCW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46926574","chembl_id":"CHEMBL1865584","molregno":1206155,"PubChem_ID":46926574,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-A1-18","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99705204","pert_iname":"MW-A1-2","canonical_smiles":"Cn1c2ccccc2c(Nc2ccc(Cl)cc2)c([N+]([O-])=O)c1=O","inchi_key":"UOTFDQYQLUZBMD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3125011","chembl_id":"CHEMBL1889702","molregno":1230273,"PubChem_ID":3125011,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-A1-2","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03644760","pert_iname":"MW-A1-6","canonical_smiles":"[O-][N+](=O)c1c(Nc2cc(Cl)cc(Cl)c2)c2ccccc2oc1=O","inchi_key":"KMPUYUUZLQNNFX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2888950","chembl_id":"CHEMBL1901895","molregno":1242466,"PubChem_ID":2888950,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-A1-6","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27688565","pert_iname":"MW-MITF22","canonical_smiles":"CN1CCN(CC1)C2=C(NS(=O)(=O)c3ccccc3)C(=O)c4ccccc4C2=O","inchi_key":"RMPULVLSYIHHQO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3763775","chembl_id":"CHEMBL1347328","molregno":771212,"PubChem_ID":3763775,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-MITF22","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95986273","pert_iname":"MW-MITF24","canonical_smiles":"Cc1nc2ccccc2n1N=Cc1ccc(s1)[N+]([O-])=O","inchi_key":"RBCPBVNYTIFDIR-RIYZIHGNSA-N","is_touchstone":0,"pubchem_cid":"9616928","chembl_id":"CHEMBL3183210","molregno":1672501,"PubChem_ID":9616928,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-MITF24","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03600170","pert_iname":"MW-MITF28","canonical_smiles":"CCOC(=O)CSC1=NC(=O)/C(=Cc2ccc(Cl)cc2)/S1","inchi_key":"ZAKMNXNKYSLRSY-YRNVUSSQSA-N","is_touchstone":0,"pubchem_cid":"5286239","chembl_id":"CHEMBL1454951","molregno":878835,"PubChem_ID":5286239,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-MITF28","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A98349433","pert_iname":"MW-MITF9","canonical_smiles":"CS(=O)(=O)c1ccc(S(=O)CC(=O)OCc2ccccc2)c(c1)[N+](=O)[O-]","inchi_key":"HOPVGZYLIFZCOP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1189521","chembl_id":"CHEMBL1341008","molregno":764892,"PubChem_ID":1189521,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-MITF9","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50505048","pert_iname":"MW-RAS9","canonical_smiles":"Cc1onc(C(=O)N2CCN(CC2)C(c2ccccc2)c2ccccc2)c1Br","inchi_key":"YVZUCGVMWACAFH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"49766538","NameAliasMer":"MW-RAS9","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14700434","pert_iname":"MW-SHH-151","canonical_smiles":"C[C@H]1CC=CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N2CCC[C@H]2CNC1=O","inchi_key":"JZSLOJVWMSSHIL-SHPAMFQESA-N","is_touchstone":0,"pubchem_cid":"70680405","NameAliasMer":"MW-SHH-151","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19326298","pert_iname":"MW-SHH-250","canonical_smiles":"CC(=O)N[C@@H]1CC=CCCCOC(=O)[C@@H]2CCCN2C1=O","inchi_key":"PXJVQLRLGGGPBG-VQGWDMPSSA-N","is_touchstone":0,"pubchem_cid":"70680401","NameAliasMer":"MW-SHH-250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37417543","pert_iname":"MW-SHH-28","canonical_smiles":"C[C@H]1[C@H](OC(=O)CCC=CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N1C)c1ccccc1","inchi_key":"VHDCLXBXMSVMBZ-MWZGVQAKSA-N","is_touchstone":0,"pubchem_cid":"70680396","chembl_id":"CHEMBL2152359","molregno":1423036,"PubChem_ID":70680396,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-SHH-28","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25444257","pert_iname":"MW-SHH-54","canonical_smiles":"Clc1ccc(CNC(=O)C[C@@H]2CC=CCCC(=O)N3CCC[C@@H]3COC2=O)cc1","inchi_key":"PLFKYTHLTBJWGO-IZMBPXMOSA-N","is_touchstone":0,"pubchem_cid":"70680399","NameAliasMer":"MW-SHH-54","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92084213","pert_iname":"MW-SHH-61","canonical_smiles":"Clc1ccc(CNC(=O)C[C@@H]2CC=CCCC(=O)OC[C@H]3CCCN3C2=O)cc1","inchi_key":"RGHAJILHAYNMQS-IZMBPXMOSA-N","is_touchstone":0,"pubchem_cid":"70680406","NameAliasMer":"MW-SHH-61","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11306851","pert_iname":"MW-SHH-97","canonical_smiles":"Clc1ccc(CNC(=O)C[C@@H]2CC=CCCC(=O)N[C@@H](COC2=O)c2ccc(Cl)cc2)cc1","inchi_key":"QTLBMNJSLGONIJ-ZMMOYELXSA-N","is_touchstone":0,"pubchem_cid":"70680398","chembl_id":"CHEMBL2152380","molregno":1423057,"PubChem_ID":70680398,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-SHH-97","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73183319","pert_iname":"MW-SHH-98","canonical_smiles":"Clc1ccc(CNC(=O)C[C@@H]2CC=CCCC(=O)N[C@H]3[C@H](Cc4ccccc34)OC2=O)cc1","inchi_key":"GWFKHZRABSRIEY-SNQMWDEISA-N","is_touchstone":0,"pubchem_cid":"70680410","chembl_id":"CHEMBL2152358","molregno":1423035,"PubChem_ID":70680410,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-SHH-98","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69885235","pert_iname":"MW-STK33-100","canonical_smiles":"COc1cc(C=C2/SC(Nc3ccccc3Cl)=NC2=O)ccc1O","inchi_key":"CEYSJUACBKYCKN-DHDCSXOGSA-N","is_touchstone":0,"pubchem_cid":"1392066","NameAliasMer":"MW-STK33-100","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22832646","pert_iname":"MW-STK33-1A","canonical_smiles":"COc1cc(/C=C/2SC(=NC2=O)N)ccc1O","inchi_key":"ICKPGBPIOPGQTC-UITAMQMPSA-N","is_touchstone":0,"pubchem_cid":"1417813","NameAliasMer":"MW-STK33-1A","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91863345","pert_iname":"MW-STK33-1B","canonical_smiles":"Oc1nc2ccccc2nc1c3ccccc3NC(=O)c4cccs4","inchi_key":"QSVBKTQBVIMRBD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3162043","chembl_id":"CHEMBL1543343","molregno":967227,"PubChem_ID":3162043,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-STK33-1B","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38340366","pert_iname":"MW-STK33-1C","canonical_smiles":"COc1ccccc1NC2=NC(=O)/C(=C/c3ccc(O)c(OC)c3)/S2","inchi_key":"VFLCEEKFNGVMNQ-YBEGLDIGSA-N","is_touchstone":0,"pubchem_cid":"5765514","NameAliasMer":"MW-STK33-1C","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05323277","pert_iname":"MW-STK33-22","canonical_smiles":"COc1cc(ccc1Nc2ncc3N(C)C(=O)CCN(C4CCC(O)CC4)c3n2)C(=O)NC5CCN(C)CC5","inchi_key":"BRHMWNJLFOQRIN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"42601363","chembl_id":"CHEMBL1703529","molregno":1084260,"PubChem_ID":42601363,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-STK33-22","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06666320","pert_iname":"MW-STK33-23","canonical_smiles":"CCCn1c(NC(=O)c2cccc(c2)S(=O)(=O)N3CCCC3)nc4ccccc14","inchi_key":"URSKZILGGPFGHW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3000022","chembl_id":"CHEMBL1359848","molregno":783732,"PubChem_ID":3000022,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-STK33-23","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30849099","pert_iname":"MW-STK33-2A","canonical_smiles":"COc1cc(/C=C2/SC(=NC2=O)Nc3ccc(O)cc3)ccc1O","inchi_key":"VRONASVIJLMDQP-OQLLNIDSSA-N","is_touchstone":0,"pubchem_cid":"709391","NameAliasMer":"MW-STK33-2A","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78930611","pert_iname":"MW-STK33-2B","canonical_smiles":"Oc1ccc(/C=C2/SC(=NC2=O)NCc3ccccc3)cc1","inchi_key":"RHKRIBIRDXKLEM-XNTDXEJSSA-N","is_touchstone":0,"pubchem_cid":"1918543","NameAliasMer":"MW-STK33-2B","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19300944","pert_iname":"MW-STK33-2C","canonical_smiles":"COc1cc(C=Nn2c(S)nnc2-c2ccccc2)ccc1O","inchi_key":"ULUUPBXLBTXAFU-LICLKQGHSA-N","is_touchstone":0,"pubchem_cid":"5723983","NameAliasMer":"MW-STK33-2C","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34966483","pert_iname":"MW-STK33-3A","canonical_smiles":"Brc1ccc(o1)C(=O)Nc2ccccc2c3ccccc3","inchi_key":"MGAILJXWXNIMOH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2183264","chembl_id":"CHEMBL1492635","molregno":916519,"PubChem_ID":2183264,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-STK33-3A","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64310881","pert_iname":"MW-STK33-3B","canonical_smiles":"CCOc1ccccc1C(=O)Nc2cc(Cl)ccc2O","inchi_key":"YEFGGTAFRZXAOF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2953683","chembl_id":"CHEMBL481577","molregno":473470,"PubChem_ID":2953683,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-STK33-3B","MOAclue":"Potassium channel activator","mergeMOA":"Potassium channel activator","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62683350","pert_iname":"MW-STK33-4A","canonical_smiles":"COC(=O)c1ccc(COc2ccccc2/C=C/C(=O)c3ccc(OCC(=O)O)cc3)cc1","inchi_key":"ILGKLUQMYOATNU-NTCAYCPXSA-N","is_touchstone":0,"pubchem_cid":"6173479","chembl_id":"CHEMBL1353716","molregno":777600,"PubChem_ID":6173479,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-STK33-4A","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03568209","pert_iname":"MW-STK33-4C","canonical_smiles":"Oc1ccc2oc3C(=O)NCCCc3c2c1","inchi_key":"AACFPJSJOWQNBN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"755673","chembl_id":"CHEMBL1450770","molregno":874654,"PubChem_ID":755673,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MW-STK33-4C","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46625679","pert_iname":"MW-STK33-97","canonical_smiles":"COc1cc(C=C2/SC(Nc3ccccn3)=NC2=O)ccc1O","inchi_key":"KLOUDXWXLQTXME-LCYFTJDESA-N","is_touchstone":0,"pubchem_cid":"53377408","NameAliasMer":"MW-STK33-97","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A76279427","pert_iname":"myriocin","canonical_smiles":"CCCCCCC(=O)CCCCCCC=CC[C@H](O)[C@@H](O)C(N)(CO)C(O)=O","inchi_key":"ZZIKIHCNFWXKDY-QAJVWVOBSA-N","is_touchstone":1,"pubchem_cid":"73707382","NameAliasMer":"myriocin","MOAclue":"Serine palmitoyltransferase inhibitor","mergeMOA":"Serine palmitoyltransferase inhibitor","t_gn_sym":"AKT1; SPTLC1; SPTLC2; SPTLC3","mergeTargets":"AKT1; SPTLC1; SPTLC2; SPTLC3","Ntar":4,"isLAD":true,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Apoptosis; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 Signaling; FOXO-mediated transcription; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; S Phase; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by WNT; Sphingolipid de novo biosynthesis; Sphingolipid metabolism; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation"}
{"pert_id":"BRD-K35553576","pert_iname":"n-bromoacetyltryptamine","canonical_smiles":"BrCC(=O)NCCc1c[nH]c2ccccc12","inchi_key":"TZRUZONGYSVOGE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"399698","chembl_id":"CHEMBL290406","molregno":57304,"PubChem_ID":399698,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"n-bromoacetyltryptamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16828188","pert_iname":"n-methylphenothiazine","canonical_smiles":"CN1c2ccccc2Sc2ccccc12","inchi_key":"QXBUYALKJGBACG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"71015","NameAliasMer":"n-methylphenothiazine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24610782","pert_iname":"n-nitrosodiethylamine","canonical_smiles":"CCN(CC)[N+][O-]","inchi_key":"WBNQDOYYEUMPFS-UHFFFAOYSA-N","NameAliasMer":"n-nitrosodiethylamine","Ntar":0,"isLAD":true}
{"pert_id":"BRD-A11132253","pert_iname":"nadide","canonical_smiles":"NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O","inchi_key":"BAWFJGJZGIEFAR-NNYOXOHSSA-O","is_touchstone":0,"pubchem_cid":"5893","NameAliasMer":"nadide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A24397426","pert_iname":"nadifloxacin","canonical_smiles":"CC1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O","inchi_key":"JYJTVFIEFKZWCJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4410","chembl_id":"CHEMBL363449","molregno":318321,"PubChem_ID":4410,"DrugBank_ID":"DB12447","pref_name":"NADIFLOXACIN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-oxacin","usan_stem_definition":"antibacterials (quinolone derivatives)","withdrawn_flag":0,"NameAliasMer":"nadifloxacin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06674495","pert_iname":"nafamostat","canonical_smiles":"NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc2cc(ccc2c1)C(N)=N","inchi_key":"MQQNFDZXWVTQEH-UHFFFAOYSA-N","NameAliasMer":"nafamostat","t_gn_sym":"F10; F12; ICAM1; KLK1","mergeTargets":"F10; F12; ICAM1; KLK1","Ntar":4,"isLAD":false,"Target_pathway":"Adaptive Immune System; Common Pathway of Fibrin Clot Formation; Cytokine Signaling in Immune system; Defective F9 variant does not activate FX; Defective SERPING1 causes hereditary angioedema; Defective cofactor function of FVIIIa variant; Defective factor IX causes hemophilia B; Defective factor IX causes thrombophilia; Defective factor VIII causes hemophilia A; Defective factor XII causes hereditary angioedema; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Extracellular matrix organization; Extrinsic Pathway of Fibrin Clot Formation; Formation of Fibrin Clot (Clotting Cascade); Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway of Fibrin Clot Formation; Metabolism of proteins; Post-translational protein modification; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Removal of aminoterminal propeptides from gamma-carboxylated proteins; Signaling by Interleukins; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus"}
{"pert_id":"BRD-K30682080","pert_iname":"nafcilline","canonical_smiles":"CCOc1ccc2ccccc2c1C(=O)N[C@H]1[C@@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O","inchi_key":"GPXLMGHLHQJAGZ-GJYPPUQNSA-N","is_touchstone":0,"pubchem_cid":"13121776","NameAliasMer":"nafcilline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A67862938","pert_iname":"naftidrofuryl","canonical_smiles":"CCN(CC)CCOC(=O)C(CC1CCCO1)Cc1cccc2ccccc12","inchi_key":"KBAFPSLPKGSANY-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4417","chembl_id":"CHEMBL1620794","molregno":1043745,"PubChem_ID":4417,"DrugBank_ID":"DB13588","pref_name":"NAFRONYL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"indication_class":"Vasodilator","withdrawn_flag":0,"NameAliasMer":"naftidrofuryl","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74141488","pert_iname":"naftifine","canonical_smiles":"CN(CC=Cc1ccccc1)Cc1cccc2ccccc12","inchi_key":"OZGNYLLQHRPOBR-DHZHZOJOSA-N","is_touchstone":0,"pubchem_cid":"47641","chembl_id":"CHEMBL626","molregno":26722,"PubChem_ID":47641,"pref_name":"NAFTIFINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1988,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"availability_type":1,"indication_class":"Antifungal","withdrawn_flag":0,"NameAliasMer":"naftifine","MOAclue":"Fungal squalene epoxidase inhibitor","mergeMOA":"Fungal squalene epoxidase inhibitor","t_gn_sym":"SQLE","mergeTargets":"SQLE","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Cholesterol biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroids; Regulation of cholesterol biosynthesis by SREBP (SREBF)"}
{"pert_id":"BRD-K43813806","pert_iname":"naftifine","canonical_smiles":"CN(CC=Cc1ccccc1)Cc1cccc2ccccc12","inchi_key":"OZGNYLLQHRPOBR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"47641","chembl_id":"CHEMBL626","molregno":26722,"PubChem_ID":47641,"pref_name":"NAFTIFINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1988,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"availability_type":1,"indication_class":"Antifungal","withdrawn_flag":0,"NameAliasMer":"naftifine","MOAclue":"Fungal squalene epoxidase inhibitor","mergeMOA":"Fungal squalene epoxidase inhibitor","t_gn_sym":"SQLE","mergeTargets":"SQLE","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Cholesterol biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroids; Regulation of cholesterol biosynthesis by SREBP (SREBF)"}
{"pert_id":"BRD-A01787639","pert_iname":"naftopidil","canonical_smiles":"COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1","inchi_key":"HRRBJVNMSRJFHQ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4418","chembl_id":"CHEMBL142635","molregno":237007,"PubChem_ID":4418,"DrugBank_ID":"DB12092","pref_name":"NAFTOPIDIL","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-dil","usan_stem_definition":"vasodilators (undefined group)","withdrawn_flag":0,"mechanism_of_action":"Alpha-1d adrenergic receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Higher selectivity for the alpha 1D subtype over the alpha 1A type (3-fold) and alpha 1B type (17-fold).","NameAliasMer":"naftopidil","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist; Alpha-1d adrenergic receptor antagonist","t_gn_sym":"ADRA1A; ADRA1D","mergeTargets":"ADRA1A; ADRA1D","Ntar":2,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K47886988","pert_iname":"nalidixic-acid","canonical_smiles":"CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12","inchi_key":"MHWLWQUZZRMNGJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4421","chembl_id":"CHEMBL5","molregno":147,"PubChem_ID":4421,"DrugBank_ID":"DB00779","pref_name":"NALIDIXIC ACID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1964,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":0,"usan_stem":"nal-","usan_stem_definition":"narcotic agonists/antagonists (normorphine type)","indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Bacterial DNA gyrase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"nalidixic-acid","mergeMOA":"Bacterial DNA gyrase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A54445976","pert_iname":"napelline","canonical_smiles":"CCN1C[C@]2(C)CC[C@H](O)[C@]3([C@@H]2C[C@H]4C13)[C@@H]5C[C@H](O)[C@H]6C[C@]45[C@H](O)C6=C","inchi_key":"AZAZKLKDEOMJBJ-HHMJTLKESA-N","is_touchstone":0,"pubchem_cid":"441749","chembl_id":"CHEMBL1487558","molregno":911442,"PubChem_ID":441749,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"napelline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77641333","pert_iname":"naphazoline","canonical_smiles":"C(C1=NCCN1)c1cccc2ccccc12","inchi_key":"CNIIGCLFLJGOGP-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"11079","NameAliasMer":"naphazoline","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA1A","mergeTargets":"ADRA1A","Ntar":1,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K87122641","pert_iname":"naringeninic-acid","canonical_smiles":"OC(=O)C=Cc1ccc(O)cc1","inchi_key":"NGSWKAQJJWESNS-ZZXKWVIFSA-N","NameAliasMer":"naringeninic-acid","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K02953697","pert_iname":"naringin","canonical_smiles":"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O","inchi_key":"DFPMSGMNTNDNHN-ZPHOTFPESA-N","is_touchstone":1,"pubchem_cid":"442428","chembl_id":"CHEMBL451532","molregno":443445,"PubChem_ID":442428,"pref_name":"NARINGIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"naringin","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor","t_gn_sym":"SLCO1A2","mergeTargets":"SLCO1A2","Ntar":1,"isLAD":true,"Target_pathway":"Bile acid and bile salt metabolism; Metabolism; Metabolism of lipids; Metabolism of steroids; Recycling of bile acids and salts; SLC-mediated transmembrane transport; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules"}
{"pert_id":"BRD-K38287497","pert_iname":"narlaprevir","canonical_smiles":"CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1","inchi_key":"RICZEKWVNZFTNZ-LFGITCQGSA-N","NameAliasMer":"narlaprevir","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59406868","pert_iname":"NCI-16221","canonical_smiles":"OC(=O)c1ccccc1Nc1cccc2C(=O)c3c(Nc4ccccc4C(O)=O)cccc3C(=O)c12","inchi_key":"VBKQODJWSGDGNQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"66490","NameAliasMer":"NCI-16221","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A78877355","pert_iname":"nefopam","canonical_smiles":"CN1CCOC(c2ccccc2)c2ccccc2C1","inchi_key":"RGPDEAGGEXEMMM-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"155290","NameAliasMer":"nefopam","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84466663","pert_iname":"nelarabine","canonical_smiles":"COc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O","inchi_key":"IXOXBSCIXZEQEQ-UHTZMRCNSA-N","NameAliasMer":"nelarabine","t_gn_sym":"POLA1","mergeTargets":"POLA1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of the pre-replicative complex; Cell Cycle; Cell Cycle, Mitotic; Chromosome Maintenance; DNA Replication; DNA Replication Pre-Initiation; DNA replication initiation; DNA strand elongation; Defective pyroptosis; Disease; Diseases of programmed cell death; E2F mediated regulation of DNA replication; Extension of Telomeres; G1/S Transition; G1/S-Specific Transcription; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Lagging Strand Synthesis; Leading Strand Synthesis; Mitotic G1 phase and G1/S transition; Polymerase switching; Polymerase switching on the C-strand of the telomere; Processive synthesis on the lagging strand; Removal of the Flap Intermediate; S Phase; Synthesis of DNA; Telomere C-strand (Lagging Strand) Synthesis; Telomere C-strand synthesis initiation; Telomere Maintenance"}
{"pert_id":"BRD-K71013094","pert_iname":"neomycin","canonical_smiles":"NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O","inchi_key":"PGBHMTALBVVCIT-VCIWKGPPSA-N","is_touchstone":0,"pubchem_cid":"8378","chembl_id":"CHEMBL184618","molregno":312304,"PubChem_ID":8378,"DrugBank_ID":"DB00452","pref_name":"FRAMYCETIN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"indication_class":"Antibacterial,Antifungal; Antibacterial","withdrawn_flag":0,"NameAliasMer":"neomycin","t_gn_sym":"CASR; CXCR4","mergeTargets":"CASR; CXCR4","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Binding and entry of HIV virion; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Class C/3 (Metabotropic glutamate/pheromone receptors); Developmental Biology; Disease; Early Phase of HIV Life Cycle; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; HIV Infection; HIV Life Cycle; Infectious disease; Nervous system development; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by ROBO receptors"}
{"pert_id":"BRD-K03568070","pert_iname":"nerol","canonical_smiles":"CC(=CCC/C(=C/CO)/C)C","inchi_key":"GLZPCOQZEFWAFX-JXMROGBWSA-N","NameAliasMer":"nerol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79989959","pert_iname":"nesbuvir","canonical_smiles":"CNC(=O)c1c(oc2cc(N(CCO)S(C)(=O)=O)c(cc12)C1CC1)-c1ccc(F)cc1","inchi_key":"WTDWVLJJJOTABN-UHFFFAOYSA-N","NameAliasMer":"nesbuvir","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22631935","pert_iname":"neurodazine","canonical_smiles":"COc1ccc(cc1)-c1nc([nH]c1-c1ccc(OC)cc1)-c1ccc(o1)-c1cccc(Cl)c1","inchi_key":"FEEOFPAEDSMOTO-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"16112820","NameAliasMer":"neurodazine","MOAclue":"Neurogenesis of non-pluripotent C2C12 myoblast inducer","mergeMOA":"Neurogenesis of non-pluripotent C2C12 myoblast inducer","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31086665","pert_iname":"NH-125","canonical_smiles":"CCCCCCCCCCCCCCCC[n+]1ccn(Cc2ccccc2)c1C","inchi_key":"ZZXUNAFAKNKXFW-UHFFFAOYSA-N","NameAliasMer":"NH-125","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12102668","pert_iname":"nialamide","canonical_smiles":"O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1","inchi_key":"NOIIUHRQUVNIDD-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4472","chembl_id":"CHEMBL1256841","molregno":705834,"PubChem_ID":4472,"DrugBank_ID":"DB04820","pref_name":"NIALAMIDE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"withdrawn_flag":1,"mechanism_of_action":"Monoamine oxidase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Monoamine oxidase (MAO) works by interfering with the MAO enzyme, therefore increasing the concentrations of various neurotransmitters, such as Serotonin, Epinephrine, Dopamine and Norepinephrine.","selectivity_comment":"Inhibition of rat brain mono-amine oxidase in vitro (I50): 7.8+- 0.5 uM","NameAliasMer":"nialamide","MOAclue":"Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"COMT; MAOA; MAOB","mergeTargets":"COMT; MAOA; MAOB","Ntar":3,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Methylation; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Potential therapeutics for SARS; SARS-CoV Infections; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A86871940","pert_iname":"nicaraven","canonical_smiles":"CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1","inchi_key":"KTXBOOWDLPUROC-UHFFFAOYSA-N","NameAliasMer":"nicaraven","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97752965","pert_iname":"nicorandil","canonical_smiles":"[O-][N+](=O)OCCNC(=O)c1cccnc1","inchi_key":"LBHIOVVIQHSOQN-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"47528","chembl_id":"CHEMBL284906","molregno":37980,"PubChem_ID":47528,"DrugBank_ID":"DB09220","pref_name":"NICORANDIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"availability_type":-1,"usan_stem":"-dil","usan_stem_definition":"vasodilators (undefined group)","indication_class":"Vasodilator (coronary)","withdrawn_flag":0,"NameAliasMer":"nicorandil","MOAclue":"Nitric oxide donor; Potassium channel activator","mergeMOA":"Nitric oxide donor; Potassium channel activator","t_gn_sym":"ABCC9; KCNJ11; KCNJ8","mergeTargets":"ABCC9; KCNJ11; KCNJ8","Ntar":3,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Cardiac conduction; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Muscle contraction; Neuronal System; Potassium Channels; Regulation of insulin secretion; Transport of small molecules"}
{"pert_id":"BRD-K32311154","pert_iname":"nifekalant","canonical_smiles":"Cn1c(NCCN(CCO)CCCc2ccc(cc2)[N+]([O-])=O)cc(=O)n(C)c1=O","inchi_key":"OEBPANQZQGQPHF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"122188","NameAliasMer":"nifekalant","MOAclue":"Potassium channel blocker","mergeMOA":"Potassium channel blocker","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47407372","pert_iname":"nifenazone","canonical_smiles":"Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C","inchi_key":"BRZANEXCSZCZCI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4487","chembl_id":"CHEMBL1413176","molregno":837060,"PubChem_ID":4487,"DrugBank_ID":"DB13407","pref_name":"NIFENAZONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"nifenazone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68188368","pert_iname":"nifuroxazide","canonical_smiles":"Oc1ccc(cc1)C(=O)NN=Cc1ccc(o1)[N+]([O-])=O","inchi_key":"YCWSUKQGVSGXJO-NTUHNPAUSA-N","is_touchstone":0,"pubchem_cid":"5337997","chembl_id":"CHEMBL244888","molregno":389718,"PubChem_ID":5337997,"DrugBank_ID":"DB13855","pref_name":"NIFUROXAZIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"nifur-","usan_stem_definition":"5-nitrofuran derivatives","withdrawn_flag":0,"NameAliasMer":"nifuroxazide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26104851","pert_iname":"nifuroxazide","canonical_smiles":"Oc1ccc(cc1)C(=O)NN=Cc2ccc(o2)[N+](=O)[O-]","inchi_key":"YCWSUKQGVSGXJO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5337997","chembl_id":"CHEMBL244888","molregno":389718,"PubChem_ID":5337997,"DrugBank_ID":"DB13855","pref_name":"NIFUROXAZIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"nifur-","usan_stem_definition":"5-nitrofuran derivatives","withdrawn_flag":0,"NameAliasMer":"nifuroxazide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A00100033","pert_iname":"nifurtimox","canonical_smiles":"CC1CS(=O)(=O)CCN1N=Cc1ccc(o1)[N+]([O-])=O","inchi_key":"ARFHIAQFJWUCFH-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6842999","chembl_id":"CHEMBL290960","molregno":56480,"PubChem_ID":6842999,"DrugBank_ID":"DB11820","pref_name":"NIFURTIMOX","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2020,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2015,"availability_type":1,"usan_stem":"nifur-","usan_stem_definition":"5-nitrofuran derivatives","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Not fully elucidated but reactive metabolites are throught to damage nuclear and kinetoplast DNA.","NameAliasMer":"nifurtimox","MOAclue":"DNA inhibitor","mergeMOA":"DNA inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91544578","pert_iname":"nikethamide","canonical_smiles":"CCN(CC)C(=O)c1cccnc1","inchi_key":"NCYVXEGFNDZQCU-UHFFFAOYSA-N","NameAliasMer":"nikethamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A74771556","pert_iname":"nikkomycin","canonical_smiles":"CC(C(C)c1ccc(O)cn1)C(N)C(=O)NC([C@H]2O[C@H]([C@@H](O)[C@H]2O)N3C=CC(=O)CC3=O)C(=O)O","inchi_key":"MUYOCJNYLOJXQK-ZRBNDYFUSA-N","is_touchstone":1,"pubchem_cid":"24151277","NameAliasMer":"nikkomycin","MOAclue":"Chitin inhibitor","mergeMOA":"Chitin inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53123955","pert_iname":"niridazole","canonical_smiles":"[O-][N+](=O)c1cnc(s1)N1CCNC1=O","inchi_key":"RDXLYGJSWZYTFJ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6093","chembl_id":"CHEMBL152632","molregno":254526,"PubChem_ID":6093,"DrugBank_ID":"DB13661","pref_name":"NIRIDAZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1968,"indication_class":"Antischistosomal","withdrawn_flag":0,"NameAliasMer":"niridazole","MOAclue":"Phosphofructokinase inhibitor","mergeMOA":"Phosphofructokinase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96471533","pert_iname":"nitazoxanide","canonical_smiles":"CC(=O)Oc1ccccc1C(=O)Nc1ncc(s1)[N+]([O-])=O","inchi_key":"YQNQNVDNTFHQSW-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"41684","chembl_id":"CHEMBL1401","molregno":338934,"PubChem_ID":41684,"DrugBank_ID":"DB00507","pref_name":"NITAZOXANIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2002,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2003,"availability_type":1,"usan_stem":"-oxanide","usan_stem_definition":"antiparasitics (salicylanilide derivatives)","withdrawn_flag":0,"mechanism_of_action":"Pyruvate:ferredoxin oxidoreductase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"nitazoxanide","MOAclue":"Pyruvate ferredoxin oxidoreductase inhibitor","mergeMOA":"Pyruvate ferredoxin oxidoreductase inhibitor; Pyruvate:ferredoxin oxidoreductase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A60583491","pert_iname":"nitrarine","canonical_smiles":"C1CN[C@H]2[C@@H](C1)C3CCC2[C@H]4N3CCc5c4[nH]c6ccccc56","inchi_key":"SBGPASZOVGSOFJ-ZOWGRLGGSA-N","is_touchstone":0,"pubchem_cid":"398797","chembl_id":"CHEMBL2219846","molregno":1449657,"PubChem_ID":398797,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"nitrarine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53815609","pert_iname":"nitrofural","canonical_smiles":"NC(=O)NN=Cc1ccc(o1)[N+](=O)[O-]","inchi_key":"IAIWVQXQOWNYOU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5447130","chembl_id":"CHEMBL869","molregno":70239,"PubChem_ID":5447130,"DrugBank_ID":"DB00336","pref_name":"NITROFURAZONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1945,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"indication_class":"Anti-Infective, Topical","withdrawn_flag":1,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Prodrug; its activated by the type I nitroreductase (NTR), who produces reactive species, leading to an increase in oxidative stress","NameAliasMer":"nitrofural","MOAclue":"Bacterial DNA inhibitor","mergeMOA":"Bacterial DNA inhibitor; DNA inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76927775","pert_iname":"nitrofurantoin","canonical_smiles":"[O-][N+](=O)c1ccc(C=NN2CC(=O)NC2=O)o1","inchi_key":"NXFQHRVNIOXGAQ-YCRREMRBSA-N","NameAliasMer":"nitrofurantoin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84011460","pert_iname":"nizofenone","canonical_smiles":"CCN(CC)Cc1nccn1-c1ccc(cc1C(=O)c1ccccc1Cl)[N+]([O-])=O","inchi_key":"WZGBZLHGOVJDET-UHFFFAOYSA-N","NameAliasMer":"nizofenone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A50796384","pert_iname":"NK26-I-41-1","canonical_smiles":"OC(CSc1nc(c(o1)c2ccccc2)c3ccccc3)CC(O)c4ccc(cc4)[N+](=O)[O-]","inchi_key":"AVXZWYCDHOFEQY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"23786513","NameAliasMer":"NK26-I-41-1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A64811980","pert_iname":"NK42-I-109-1","canonical_smiles":"CN(CC(O)CC(O)c1ccccc1)Cc2ccccc2","inchi_key":"VBJQDHGYODLBBC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"23844163","NameAliasMer":"NK42-I-109-1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78278890","pert_iname":"NM-PP1","canonical_smiles":"CC(C)(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14","inchi_key":"GDQXJQSQYMMKRA-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5154691","chembl_id":"CHEMBL573578","molregno":568329,"PubChem_ID":5154691,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NM-PP1","MOAclue":"Mutant kinase inhibitor","mergeMOA":"Mutant kinase inhibitor","t_gn_sym":"CAMK2A; LCK; MAPK8; PRKACA; RIPK2; SRC","mergeTargets":"CAMK2A; LCK; MAPK8; PRKACA; RIPK2; SRC","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ADP signalling through P2Y purinoceptor 1; AURKA Activation by TPX2; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of NMDA receptors and postsynaptic events; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Aquaporin-mediated transport; Assembly and cell surface presentation of NMDA receptors; Autophagy; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Cilium Assembly; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DARPP-32 events; DCC mediated attractive signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Death Receptor Signalling; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of ERBB4 signaling; Downstream TCR signaling; Downstream signal transduction; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ESR-mediated signaling; Ephrin signaling; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (s) signalling events; G-protein mediated events; G1 Phase; G2/M Transition; GAB1 signalosome; GLI3 is processed to GLI3R by the proteasome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucose metabolism; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Glycolysis; HDL assembly; HIV Infection; HSF1-dependent transactivation; Hedgehog 'off' state; Hemostasis; Host Interactions of HIV factors; Immune System; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Integration of energy metabolism; Integrin signaling; Interferon Signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-38 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MAPK6/MAPK4 signaling; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of proteins; Mitophagy; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of NMDA receptor-mediated neuronal transmission; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PKA-mediated phosphorylation of key metabolic factors; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phosphorylation of CD3 and TCR zeta chains; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Post-translational protein modification; Programmed Cell Death; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHOH GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Rap1 signalling; Ras activation upon Ca2+ influx through NMDA receptor; Receptor Mediated Mitophagy; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Recycling pathway of L1; Regulation of KIT signaling; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Regulation of glycolysis by fructose 2,6-bisphosphate metabolism; Regulation of insulin secretion; Selective autophagy; Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Spry regulation of FGF signaling; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Transcriptional Regulation by MECP2; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; Unblocking of NMDA receptors, glutamate binding and activation; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vasopressin regulates renal water homeostasis via Aquaporins; Vesicle-mediated transport; WNT5:FZD7-mediated leishmania damping; activated TAK1 mediates p38 MAPK activation; p130Cas linkage to MAPK signaling for integrins; p38MAPK events; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K78122587","pert_iname":"NNC-55-0396","canonical_smiles":"CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1","inchi_key":"VHHVPDKNKPNKHY-JDXGNMNLSA-N","is_touchstone":1,"pubchem_cid":"9957280","chembl_id":"CHEMBL1551597","molregno":975481,"PubChem_ID":9957280,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NNC-55-0396","MOAclue":"T-type calcium channel blocker","mergeMOA":"T-type calcium channel blocker","t_gn_sym":"CATSPER1; CATSPER2; CATSPER3; CATSPER4","mergeTargets":"CATSPER1; CATSPER2; CATSPER3; CATSPER4","Ntar":4,"isLAD":false,"Target_pathway":"Fertilization; Reproduction; Sperm Motility And Taxes"}
{"pert_id":"BRD-K12539581","pert_iname":"nocodazole","canonical_smiles":"COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1cccs1","inchi_key":"KYRVNWMVYQXFEU-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4122","chembl_id":"CHEMBL9514","molregno":5575,"PubChem_ID":4122,"DrugBank_ID":"DB08313","pref_name":"NOCODAZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"indication_class":"Antineoplastic","withdrawn_flag":0,"NameAliasMer":"nocodazole","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"HPGDS","mergeTargets":"HPGDS","Ntar":1,"isLAD":true,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Fatty acid metabolism; Glutathione conjugation; Metabolism; Metabolism of lipids; Phase II - Conjugation of compounds; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-A09161221","pert_iname":"nomilin","canonical_smiles":"CC(=O)O[C@@H]1CC(=O)OC(C)(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6)[C@]21C","inchi_key":"KPDOJFFZKAUIOE-ZUDUQEJMSA-N","is_touchstone":1,"pubchem_cid":"6710776","NameAliasMer":"nomilin","MOAclue":"HSP inhibitor","mergeMOA":"HSP inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A57905915","pert_iname":"norcitalopram","canonical_smiles":"CNCCCC1(OCc2cc(ccc12)[N+]#[C-])c1ccc(F)cc1","inchi_key":"RZHGLMJUOVZVJO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"22094941","NameAliasMer":"norcitalopram","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63165456","pert_iname":"norcyclobenzaprine","canonical_smiles":"CNCCC=C1c2ccccc2C=Cc2ccccc12","inchi_key":"XECQQDXTQRYYBH-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"9918","chembl_id":"CHEMBL1557167","molregno":981051,"PubChem_ID":9918,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"norcyclobenzaprine","MOAclue":"Adrenergic receptor agonist; Serotonin receptor antagonist","mergeMOA":"Adrenergic receptor agonist; Serotonin receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32696739","pert_iname":"noreleagnine","canonical_smiles":"C1Cc2c(CN1)[nH]c3ccccc23","inchi_key":"CFTOTSJVQRFXOF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"107838","chembl_id":"CHEMBL269236","molregno":417,"PubChem_ID":107838,"pref_name":"TRYPTOLINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"noreleagnine","MOAclue":"Monoamine oxidase inhibitor; Serotonin receptor agonist","mergeMOA":"Monoamine oxidase inhibitor; Serotonin receptor agonist","t_gn_sym":"ADRA2B; ADRA2C; MAOA; MAOB","mergeTargets":"ADRA2B; ADRA2C; MAOA; MAOB","Ntar":4,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine Oxidase reactions; Amine ligand-binding receptors; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; G alpha (i) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Immune System; Integration of energy metabolism; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of proteins; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Surfactant metabolism; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K11196887","pert_iname":"norfloxacin","canonical_smiles":"CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1","inchi_key":"OGJPXUAPXNRGGI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4539","NameAliasMer":"norfloxacin","t_gn_sym":"TOP2A","mergeTargets":"TOP2A","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K74741811","pert_iname":"norgestrel","canonical_smiles":"CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@H]1CC[C@@]2(O)C#C","inchi_key":"WWYNJERNGUHSAO-LPYKTLRWSA-N","is_touchstone":1,"pubchem_cid":"5702096","NameAliasMer":"norgestrel","MOAclue":"Progesterone receptor agonist","mergeMOA":"Progesterone receptor agonist","t_gn_sym":"AR; CYP2E1; PGR; SRD5A1","mergeTargets":"AR; CYP2E1; PGR; SRD5A1","Ntar":4,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Androgen biosynthesis; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Deubiquitination; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Phase I - Functionalization of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases; Xenobiotics"}
{"pert_id":"BRD-A14886633","pert_iname":"norgestrel","canonical_smiles":"CC[C@]12CCC3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C","inchi_key":"WWYNJERNGUHSAO-NJTPJZBZSA-N","is_touchstone":1,"pubchem_cid":"5702096","NameAliasMer":"norgestrel","MOAclue":"Progesterone receptor agonist","mergeMOA":"Progesterone receptor agonist","t_gn_sym":"AR; CYP2E1; PGR; SRD5A1","mergeTargets":"AR; CYP2E1; PGR; SRD5A1","Ntar":4,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Androgen biosynthesis; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Deubiquitination; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Phase I - Functionalization of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases; Xenobiotics"}
{"pert_id":"BRD-A50928468","pert_iname":"norgestrel","canonical_smiles":"CC[C@@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C2CC[C@@]1(O)C#C","inchi_key":"WWYNJERNGUHSAO-RYHLCRTJSA-N","is_touchstone":1,"pubchem_cid":"5702096","NameAliasMer":"norgestrel","MOAclue":"Progesterone receptor agonist","mergeMOA":"Progesterone receptor agonist","t_gn_sym":"AR; CYP2E1; PGR; SRD5A1","mergeTargets":"AR; CYP2E1; PGR; SRD5A1","Ntar":4,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Androgen biosynthesis; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Deubiquitination; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Phase I - Functionalization of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases; Xenobiotics"}
{"pert_id":"BRD-A24543851","pert_iname":"nornicotine","canonical_smiles":"C1CNC(C1)c1cccnc1","inchi_key":"MYKUKUCHPMASKF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"412","chembl_id":"CHEMBL1132","molregno":170347,"PubChem_ID":412,"pref_name":"NORNICOTINE","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"nornicotine","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85307935","pert_iname":"novobiocin","canonical_smiles":"CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C","inchi_key":"YJQPYGGHQPGBLI-KGSXXDOSSA-N","is_touchstone":0,"pubchem_cid":"9346","NameAliasMer":"novobiocin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A47633927","pert_iname":"NPC-15199","canonical_smiles":"CC(C)CC(NC(=O)OCC1c2ccccc2-c3ccccc13)C(=O)O","inchi_key":"CBPJQFCAFFNICX-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4308","chembl_id":"CHEMBL294989","molregno":66070,"PubChem_ID":4308,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NPC-15199","MOAclue":"ICAM1 antagonist","mergeMOA":"ICAM1 antagonist","t_gn_sym":"ICAM1; PPARG","mergeTargets":"ICAM1; PPARG","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Cytokine Signaling in Immune system; Developmental Biology; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Interleukins; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-A68739437","pert_iname":"NPK76-II-72-1","canonical_smiles":"COc1cc(ccc1Nc1ncc2N(C)C(=O)CC(C)N(C3CCCC3)c2n1)C(=O)NC1CCN(C)CC1","inchi_key":"KZLQLABUFJNPSZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46843648","NameAliasMer":"NPK76-II-72-1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59637651","pert_iname":"NSC-119889","canonical_smiles":"OC(=O)c1c(Br)c(Br)c(Br)c(Br)c1c2c3ccc(O)cc3oc4cc(=O)ccc24","inchi_key":"MQGBYISSPZLIEZ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"274104","chembl_id":"CHEMBL516616","molregno":518892,"PubChem_ID":274104,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NSC-119889","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A80213327","pert_iname":"NSC-23766","canonical_smiles":"CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1","inchi_key":"DEFBCZWQLILOJF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"409805","chembl_id":"CHEMBL257119","molregno":425412,"PubChem_ID":409805,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NSC-23766","MOAclue":"Ras GTPase inhibitor","mergeMOA":"Ras GTPase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64874225","pert_iname":"NSC-4644","canonical_smiles":"CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12","inchi_key":"FVWJYYTZTCVBKE-ROUWMTJPSA-N","NameAliasMer":"NSC-4644","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62949423","pert_iname":"NSC-625987","canonical_smiles":"COc1ccc(OC)c2c1[nH]c1ccccc1c2=S","inchi_key":"KFAKESMKRPNZTM-UHFFFAOYSA-N","NameAliasMer":"NSC-625987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56450366","pert_iname":"NSC-94258","canonical_smiles":"Oc1ccc2c(=O)cc(oc2c1)c3ccccc3","inchi_key":"MQGPSCMMNJKMHQ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5281894","chembl_id":"CHEMBL276915","molregno":17982,"PubChem_ID":5281894,"pref_name":"7-HYDROXYFLAVONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NSC-94258","MOAclue":"Antineoplastic","mergeMOA":"Antineoplastic","t_gn_sym":"AKR1B1; CYP19A1; HSD17B1","mergeTargets":"AKR1B1; CYP19A1; HSD17B1","Ntar":3,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Disease; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; Fructose biosynthesis; Fructose metabolism; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Phase I - Functionalization of compounds; Pregnenolone biosynthesis; Sensory Perception; The canonical retinoid cycle in rods (twilight vision); Visual phototransduction"}
{"pert_id":"BRD-K74371986","pert_iname":"NSI-189","canonical_smiles":"CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1","inchi_key":"DYTOQURYRYYNOR-UHFFFAOYSA-N","NameAliasMer":"NSI-189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03294269","pert_iname":"NU-6027","canonical_smiles":"Nc1nc(N)c([N+][O-])c(OCC2CCCCC2)n1","inchi_key":"DGWXOLHKVGDQLN-UHFFFAOYSA-N","NameAliasMer":"NU-6027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21025364","pert_iname":"NVP-TAE226","canonical_smiles":"CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC)N2CCOCC2)ncc1Cl","inchi_key":"UYJNQQDJUOUFQJ-UHFFFAOYSA-N","NameAliasMer":"NVP-TAE226","t_gn_sym":"PTK2; PTK2B","mergeTargets":"PTK2; PTK2B","Ntar":2,"isLAD":false,"Target_pathway":"Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; Cell-Cell communication; Cytokine Signaling in Immune system; DCC mediated attractive signaling; Developmental Biology; Disease; EPH-Ephrin signaling; EPHB-mediated forward signaling; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCGR3A-mediated phagocytosis; Fcgamma receptor (FCGR) dependent phagocytosis; GRB2:SOS provides linkage to MAPK signaling for Integrins; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integrin signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Leishmania infection; Leishmania phagocytosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; NCAM signaling for neurite out-growth; Nervous system development; Netrin-1 signaling; Parasite infection; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate WASPs and WAVEs; RHOU GTPase cycle; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signal regulatory protein family interactions; Signaling by Interleukins; Signaling by MET; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; VEGFA-VEGFR2 Pathway; p130Cas linkage to MAPK signaling for integrins"}
{"pert_id":"BRD-K46133855","pert_iname":"NXY-059","canonical_smiles":"CC(C)(C)[N+]([O-])=Cc1ccc(cc1S(O)(=O)=O)S(O)(=O)=O","inchi_key":"OVTCHWSLKGENKP-GHXNOFRVSA-N","NameAliasMer":"NXY-059","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A56702968","pert_iname":"nystatin","canonical_smiles":"C[C@H]1O[C@@H](OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=CC=CCCC=CC=CC=CC=C2)C(=O)O)[C@@H](O)[C@@H](N)[C@@H]1O","inchi_key":"ZDFDJJJGIRGMBE-ZLRRZTBHSA-N","is_touchstone":0,"pubchem_cid":"71312688","NameAliasMer":"nystatin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18316707","pert_iname":"O-1918","canonical_smiles":"COc1cc(C)cc(OC)c1[C@@H]1C=C(C)CC[C@H]1C(C)=C","inchi_key":"ICHJMVMWPKLUKT-JKSUJKDBSA-N","is_touchstone":1,"pubchem_cid":"40469923","NameAliasMer":"O-1918","MOAclue":"Cannabinoid receptor antagonist","mergeMOA":"Cannabinoid receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39944607","pert_iname":"ochratoxin-a","canonical_smiles":"C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1","inchi_key":"RWQKHEORZBHNRI-BMIGLBTASA-N","is_touchstone":1,"pubchem_cid":"442530","chembl_id":"CHEMBL589366","molregno":598286,"PubChem_ID":442530,"pref_name":"3R14S-OCHRATOXIN A","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ochratoxin-a","MOAclue":"Phenylalanyl tRNA synthetase inhibitor","mergeMOA":"Phenylalanyl tRNA synthetase inhibitor","t_gn_sym":"SLC22A6","mergeTargets":"SLC22A6","Ntar":1,"isLAD":false,"Target_pathway":"Organic anion transport; Organic cation/anion/zwitterion transport; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K22097830","pert_iname":"OCO-1112","canonical_smiles":"CC(C)c1ccc(cc1)C(=O)NCCOc1ccc(cc1)C(O)=O","inchi_key":"ODLDHXPJRGNTPC-UHFFFAOYSA-N","NameAliasMer":"OCO-1112","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A14240607","pert_iname":"octopamine","canonical_smiles":"NCC(O)c1ccc(O)cc1","inchi_key":"QHGUCRYDKWKLMG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"102484","NameAliasMer":"octopamine","t_gn_sym":"ADCY10; DBH; PNMT; TAAR1; TAAR2; TAAR5; TAAR6; TAAR8; TDP1","mergeTargets":"ADCY10; DBH; PNMT; TAAR1; TAAR2; TAAR5; TAAR6; TAAR8; TDP1","Ntar":9,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Catecholamine biosynthesis; Class A/1 (Rhodopsin-like receptors); DNA Double-Strand Break Repair; DNA Repair; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Nonhomologous End-Joining (NHEJ); Signal Transduction; Signaling by GPCR; Signaling by Hedgehog"}
{"pert_id":"BRD-A24228527","pert_iname":"ofloxacin","canonical_smiles":"CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O","inchi_key":"GSDSWSVVBLHKDQ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4583","NameAliasMer":"ofloxacin","MOAclue":"Bacterial DNA gyrase inhibitor","mergeMOA":"Bacterial DNA gyrase inhibitor","t_gn_sym":"TOP2A","mergeTargets":"TOP2A","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K92303087","pert_iname":"oglemilast","canonical_smiles":"CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1","inchi_key":"OKFDRAHPFKMAJH-UHFFFAOYSA-N","NameAliasMer":"oglemilast","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A41112154","pert_iname":"oleanolic-acid","canonical_smiles":"CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C4C5CC(C)(C)CC[C@@]5(CC[C@]43C)C(=O)O)C1(C)C","inchi_key":"RIXNFYQZWDGQAE-JMGFFJFSSA-N","is_touchstone":1,"pubchem_cid":"6708573","NameAliasMer":"oleanolic-acid","MOAclue":"G protein-coupled receptor agonist","mergeMOA":"G protein-coupled receptor agonist","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K83144676","pert_iname":"olmesartan","canonical_smiles":"CCCc1nc(c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)C(C)(C)O","inchi_key":"VTRAEEWXHOVJFV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"158781","chembl_id":"CHEMBL1516","molregno":421145,"PubChem_ID":158781,"DrugBank_ID":"DB00275","pref_name":"OLMESARTAN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2002,"availability_type":-1,"usan_stem":"-sartan","usan_stem_definition":"angiotensin II receptor antagonists","withdrawn_flag":0,"mechanism_of_action":"Type-1 angiotensin II receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"olmesartan","MOAclue":"Angiotensin receptor antagonist; Angiotensin antagonist","mergeMOA":"Angiotensin receptor antagonist; Angiotensin antagonist; Type-1 angiotensin II receptor antagonist","t_gn_sym":"AGTR1","mergeTargets":"AGTR1","Ntar":1,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-K86972824","pert_iname":"oltipraz","canonical_smiles":"Cc1c(ssc1=S)-c1cnccn1","inchi_key":"CKNAQFVBEHDJQV-UHFFFAOYSA-N","NameAliasMer":"oltipraz","t_gn_sym":"ANG","mergeTargets":"ANG","Ntar":1,"isLAD":false,"Target_pathway":"Adherens junctions interactions; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Gene Silencing by RNA; Gene expression (Transcription); tRNA-derived small RNA (tsRNA or tRNA-related fragment, tRF) biogenesis"}
{"pert_id":"BRD-K21971034","pert_iname":"OM-137","canonical_smiles":"COc1cc(C=NNC(=O)c2sc(N)nc2C)ccc1O","inchi_key":"AMHQGUWEVRTTJB-GIDUJCDVSA-N","is_touchstone":1,"pubchem_cid":"5932799","NameAliasMer":"OM-137","MOAclue":"Aurora kinase inhibitor","mergeMOA":"Aurora kinase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48830578","pert_iname":"OMDM-2","canonical_smiles":"CCCCCCCCC=C/CCCCCCCC(=O)N[C@@H](CO)Cc1ccc(O)cc1","inchi_key":"ICDMLAQPOAVWNH-HAAQQRBASA-N","is_touchstone":1,"pubchem_cid":"6376692","NameAliasMer":"OMDM-2","MOAclue":"FAAH inhibitor","mergeMOA":"FAAH inhibitor","t_gn_sym":"GPR119","mergeTargets":"GPR119","Ntar":1,"isLAD":false,"Target_pathway":"Incretin synthesis, secretion, and inactivation; Metabolism of proteins; Peptide hormone metabolism; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP)"}
{"pert_id":"BRD-A39522003","pert_iname":"OMDM-2","canonical_smiles":"CCCCCCCCC=CCCCCCCCC(=O)NC(CO)Cc1ccc(O)cc1","inchi_key":"ICDMLAQPOAVWNH-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6376692","NameAliasMer":"OMDM-2","MOAclue":"FAAH inhibitor","mergeMOA":"FAAH inhibitor","t_gn_sym":"GPR119","mergeTargets":"GPR119","Ntar":1,"isLAD":false,"Target_pathway":"Incretin synthesis, secretion, and inactivation; Metabolism of proteins; Peptide hormone metabolism; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP)"}
{"pert_id":"BRD-K60446698","pert_iname":"ONX-0914","canonical_smiles":"COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@]2(C)CO2)cc1","inchi_key":"WQAVPPWWLLVGFK-FRDWYVIJSA-N","NameAliasMer":"ONX-0914","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43786866","pert_iname":"opipramol","canonical_smiles":"OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc23)CC1","inchi_key":"YNZFUWZUGRBMHL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"22313116","NameAliasMer":"opipramol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A36331462","pert_iname":"oprozomib","canonical_smiles":"COC[C@H](NC(=O)[C@H](COC)NC(=O)c1cnc(C)s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C1(C)CO1","inchi_key":"SWZXEVABPLUDIO-QNLBTCDKSA-N","NameAliasMer":"oprozomib","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67068943","pert_iname":"ORE-1001","canonical_smiles":"CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(O)=O)C(O)=O","inchi_key":"NTCCRGGIJNDEAB-IRXDYDNUSA-N","NameAliasMer":"ORE-1001","t_gn_sym":"CPN1; CPN2","mergeTargets":"CPN1; CPN2","Ntar":2,"isLAD":false,"Target_pathway":"Complement cascade; Immune System; Innate Immune System; Regulation of Complement cascade"}
{"pert_id":"BRD-K41434598","pert_iname":"ORG-9768","canonical_smiles":"CC1(CN)Cc2ccccc2C1","inchi_key":"JOLKQWPKJFRPOU-UHFFFAOYSA-N","NameAliasMer":"ORG-9768","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A42759514","pert_iname":"ornidazole","canonical_smiles":"Cc1ncc(n1CC(O)CCl)[N+]([O-])=O","inchi_key":"IPWKIXLWTCNBKN-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"28061","chembl_id":"CHEMBL1449676","molregno":873560,"PubChem_ID":28061,"DrugBank_ID":"DB13026","pref_name":"ORNIDAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1977,"availability_type":-1,"usan_stem":"-nidazole","usan_stem_definition":"antiprotozoal substances (metronidazole type)","indication_class":"Anti-Infective","withdrawn_flag":0,"NameAliasMer":"ornidazole","MOAclue":"Antiprotozoal","mergeMOA":"Antiprotozoal","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A53576514","pert_iname":"orphenadrine","canonical_smiles":"CN(C)CCOC(c1ccccc1)c1ccccc1C","inchi_key":"QVYRGXJJSLMXQH-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"83823","NameAliasMer":"orphenadrine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CYP2B6; GRIN1; GRIN2D; GRIN3A; GRIN3B; HRH1; SCN10A; SLC6A2","mergeTargets":"CYP2B6; GRIN1; GRIN2D; GRIN3A; GRIN3B; HRH1; SCN10A; SLC6A2","Ntar":8,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Amine ligand-binding receptors; Assembly and cell surface presentation of NMDA receptors; Axon guidance; Biological oxidations; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CYP2E1 reactions; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Defective SLC6A2 causes orthostatic intolerance (OI); Developmental Biology; Disease; Disorders of transmembrane transporters; EPH-Ephrin signaling; EPHB-mediated forward signaling; Fatty acids; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Interaction between L1 and Ankyrins; L1CAM interactions; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Muscle contraction; Na+/Cl- dependent neurotransmitter transporters; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; Ras activation upon Ca2+ influx through NMDA receptor; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Synaptic adhesion-like molecules; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Xenobiotics"}
{"pert_id":"BRD-K95788524","pert_iname":"orthothymotinic-acid","canonical_smiles":"CC(C)c1ccc(C)c(C(=O)O)c1O","inchi_key":"FNWNGQGTFICQJU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"11052","chembl_id":"CHEMBL1905986","molregno":1246557,"PubChem_ID":11052,"pref_name":"ORTHOTHYMOTINIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"orthothymotinic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93767137","pert_iname":"oseltamivir-carboxylate","canonical_smiles":"CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O","inchi_key":"NENPYTRHICXVCS-YNEHKIRRSA-N","NameAliasMer":"oseltamivir-carboxylate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76011241","pert_iname":"oseltamivir-phosphate","canonical_smiles":"CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1","inchi_key":"VSZGPKBBMSAYNT-RRFJBIMHSA-N","NameAliasMer":"oseltamivir-phosphate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78294846","pert_iname":"osthol","canonical_smiles":"COc1ccc2ccc(=O)oc2c1CC=C(C)C","inchi_key":"MBRLOUHOWLUMFF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"10228","chembl_id":"CHEMBL52229","molregno":78477,"PubChem_ID":10228,"pref_name":"OSTHOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"osthol","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53417444","pert_iname":"OTS-167","canonical_smiles":"CN(C)C[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(nc12)-c1cc(Cl)c(O)c(Cl)c1)C(C)=O","inchi_key":"DKZYXHCYPUVGAF-JCNLHEQBSA-N","NameAliasMer":"OTS-167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43471985","pert_iname":"OTX-015","canonical_smiles":"Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1","inchi_key":"GNMUEVRJHCWKTO-FQEVSTJZSA-N","NameAliasMer":"OTX-015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96786677","pert_iname":"oxacillin","canonical_smiles":"Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1ccccc1","inchi_key":"UWYHMGVUTGAWSP-JKIFEVAISA-N","is_touchstone":0,"pubchem_cid":"6196","chembl_id":"CHEMBL819","molregno":56432,"PubChem_ID":6196,"DrugBank_ID":"DB00713","pref_name":"OXACILLIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1971,"oral":1,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"usan_stem":"-cillin","usan_stem_definition":"penicillins","indication_class":"Antibacterial","withdrawn_flag":0,"NameAliasMer":"oxacillin","t_gn_sym":"SLC15A1; SLC15A2","mergeTargets":"SLC15A1; SLC15A2","Ntar":2,"isLAD":false,"Target_pathway":"Proton/oligopeptide cotransporters; SLC-mediated transmembrane transport; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K14221870","pert_iname":"oxamflatin","canonical_smiles":"ONC(=O)/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1","inchi_key":"QRPSQQUYPMFERG-LFYBBSHMSA-N","is_touchstone":0,"pubchem_cid":"5353852","chembl_id":"CHEMBL98245","molregno":158842,"PubChem_ID":5353852,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"oxamflatin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66019333","pert_iname":"oxantel","canonical_smiles":"CN1CCCN=C1C=Cc1cccc(O)c1","inchi_key":"VRYKTHBAWRESFI-VOTSOKGWSA-N","is_touchstone":1,"pubchem_cid":"5281087","chembl_id":"CHEMBL1240977","molregno":700190,"PubChem_ID":5281087,"DrugBank_ID":"DB13670","pref_name":"OXANTEL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-antel","usan_stem_definition":"anthelmintics (undefined group)","withdrawn_flag":0,"NameAliasMer":"oxantel","MOAclue":"Anthelmintic","mergeMOA":"Anthelmintic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M41106164","pert_iname":"oxantel","canonical_smiles":"CN1CCCN=C1C=Cc1cccc(O)c1.CN1CCCN=C1C=Cc1cccc(O)c1.OC(=O)c1c(O)cc2ccccc2c1Cc1c(C(O)=O)c(O)cc2ccccc12","inchi_key":"WSYDAPQDBDVYIO-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5281087","chembl_id":"CHEMBL1240977","molregno":700190,"PubChem_ID":5281087,"DrugBank_ID":"DB13670","pref_name":"OXANTEL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-antel","usan_stem_definition":"anthelmintics (undefined group)","withdrawn_flag":0,"NameAliasMer":"oxantel","MOAclue":"Anthelmintic","mergeMOA":"Anthelmintic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A69592287","pert_iname":"oxetane","canonical_smiles":"CC1O[C@@H](OCC2O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4OC(CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC(C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H]5O)[C@@H](O[C@@H]5OC(CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)OC(=O)C(CO)=CCC[C@](C)(O[C@@H]4OC(C)[C@@H](OC(=O)C5COC5CCC(C)(O)C=C)[C@@H](O)[C@@H]4O)C=C)C3(C)C)[C@@H](NC(C)=O)[C@H](O)[C@@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O","inchi_key":"ZHSBUAYTQYEMOD-FUXZCQTMSA-N","is_touchstone":0,"pubchem_cid":"73707606","NameAliasMer":"oxetane","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A33447119","pert_iname":"oxfendazole","canonical_smiles":"COC(=O)Nc1nc2ccc(cc2[nH]1)S(=O)c1ccccc1","inchi_key":"BEZZFPOZAYTVHN-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"40854","chembl_id":"CHEMBL42442","molregno":63952,"PubChem_ID":40854,"DrugBank_ID":"DB11446","pref_name":"OXFENDAZOLE","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"indication_class":"Anthelmintic","withdrawn_flag":0,"NameAliasMer":"oxfendazole","MOAclue":"Anthelmintic","mergeMOA":"Anthelmintic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56104152","pert_iname":"oxiconazole","canonical_smiles":"Clc1ccc(CON=C(/Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1","inchi_key":"QRJJEGAJXVEBNE-HKOYGPOVSA-N","is_touchstone":1,"pubchem_cid":"5361463","NameAliasMer":"oxiconazole","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"CYP51A1; NR1I2","mergeTargets":"CYP51A1; NR1I2","Ntar":2,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Biological oxidations; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nervous system development; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of cholesterol biosynthesis by SREBP (SREBF); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-K23369905","pert_iname":"oxiconazole","canonical_smiles":"Clc1ccc(CON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1","inchi_key":"QRJJEGAJXVEBNE-MOHJPFBDSA-N","is_touchstone":1,"pubchem_cid":"5361463","NameAliasMer":"oxiconazole","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"CYP51A1; NR1I2","mergeTargets":"CYP51A1; NR1I2","Ntar":2,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Biological oxidations; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nervous system development; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of cholesterol biosynthesis by SREBP (SREBF); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-K88538023","pert_iname":"oxiconazole","canonical_smiles":"Clc1ccc(CON=C(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1","inchi_key":"QRJJEGAJXVEBNE-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5361463","NameAliasMer":"oxiconazole","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"CYP51A1; NR1I2","mergeTargets":"CYP51A1; NR1I2","Ntar":2,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Biological oxidations; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nervous system development; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of cholesterol biosynthesis by SREBP (SREBF); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-K41809988","pert_iname":"oxidopamine","canonical_smiles":"NCCc1cc(O)c(O)cc1O","inchi_key":"DIVDFFZHCJEHGG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"176170","chembl_id":"CHEMBL1718398","molregno":1099129,"PubChem_ID":176170,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"oxidopamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78096648","pert_iname":"oxiperomide","canonical_smiles":"Oc1nc2ccccc2n1C1CCN(CCOc2ccccc2)CC1","inchi_key":"NVDBBGBUTKLRSN-UHFFFAOYSA-N","NameAliasMer":"oxiperomide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42596464","pert_iname":"oxolamine","canonical_smiles":"CCN(CC)CCc1nc(no1)-c1ccccc1","inchi_key":"IDCHQQSVJAAUQQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"13738","chembl_id":"CHEMBL1620875","molregno":1043826,"PubChem_ID":13738,"DrugBank_ID":"DB13216","pref_name":"OXOLAMINE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"oxolamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73394555","pert_iname":"oxolinic-acid","canonical_smiles":"CCn1cc(C(O)=O)c(=O)c2cc3OCOc3cc12","inchi_key":"KYGZCKSPAKDVKC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4628","chembl_id":"CHEMBL416755","molregno":38856,"PubChem_ID":4628,"DrugBank_ID":"DB13627","pref_name":"OXOLINIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1968,"indication_class":"Antibacterial","withdrawn_flag":0,"NameAliasMer":"oxolinic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21936341","pert_iname":"oxotremorine","canonical_smiles":"O=C1CCCN1CC#CCN1CCCC1","inchi_key":"RSDOPYMFZBJHRL-UHFFFAOYSA-N","target":"NA; CHRM2","MOA":"NA; Cholinergic receptor agonist","NameAliasMer":"oxotremorine","MOAclue":"Acetylcholine receptor agonist; Cholinergic receptor agonist","mergeMOA":"NA; Cholinergic receptor agonist; Acetylcholine receptor agonist","t_gn_sym":"CHRM1; CHRM4; SQLE","mergeTargets":"NA; CHRM2; CHRM1; CHRM4; SQLE","Ntar":5,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Amine ligand-binding receptors; Assembly of Viral Components at the Budding Site; Budding; Cargo recognition for clathrin-mediated endocytosis; Cholesterol biosynthesis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Disease; Entry of Influenza Virion into Host Cell via Endocytosis; Fusion and Uncoating of the Influenza Virion; Fusion of the Influenza Virion to the Host Cell Endosome; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Influenza Virus Induced Apoptosis; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of steroids; Muscarinic acetylcholine receptors; Packaging of Eight RNA Segments; Regulation of cholesterol biosynthesis by SREBP (SREBF); Release; Signal Transduction; Signaling by GPCR; Transport of HA trimer, NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus; Uncoating of the Influenza Virion; Vesicle-mediated transport; Viral mRNA Translation; Virus Assembly and Release"}
{"pert_id":"BRD-K59037100","pert_iname":"oxybenzone","canonical_smiles":"COc1ccc(C(=O)c2ccccc2)c(O)c1","inchi_key":"DXGLGDHPHMLXJC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4632","chembl_id":"CHEMBL1625","molregno":469732,"PubChem_ID":4632,"DrugBank_ID":"DB01428","pref_name":"OXYBENZONE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1992,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1965,"availability_type":2,"indication_class":"Ultraviolet Screen","withdrawn_flag":0,"NameAliasMer":"oxybenzone","MOAclue":"Lipase inhibitor","mergeMOA":"Lipase inhibitor","t_gn_sym":"AR; ESR2; LIPE; PGR","mergeTargets":"AR; ESR2; LIPE; PGR","Ntar":4,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Intracellular signaling by second messengers; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Triglyceride catabolism; Triglyceride metabolism; Ub-specific processing proteases"}
{"pert_id":"BRD-K04185004","pert_iname":"oxybuprocaine","canonical_smiles":"CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC","inchi_key":"CMHHMUWAYWTMGS-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4633","chembl_id":"CHEMBL1200","molregno":209594,"PubChem_ID":4633,"DrugBank_ID":"DB00892","pref_name":"BENOXINATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Anesthetic (topical)","withdrawn_flag":0,"NameAliasMer":"oxybuprocaine","MOAclue":"Local anesthetic","mergeMOA":"Local anesthetic","t_gn_sym":"SCN10A","mergeTargets":"SCN10A","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-A33749298","pert_iname":"oxyphenbutazone","canonical_smiles":"CCCCC1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1","inchi_key":"HFHZKZSRXITVMK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4641","chembl_id":"CHEMBL1228","molregno":227917,"PubChem_ID":4641,"DrugBank_ID":"DB03585","pref_name":"OXYPHENBUTAZONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1960,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"usan_stem":"-butazone","usan_stem_definition":"anti-inflammatory analgesics (phenylbutazone type)","indication_class":"Antirheumatic; Anti-Inflammatory","withdrawn_flag":1,"NameAliasMer":"oxyphenbutazone","t_gn_sym":"PLA2G2E","mergeTargets":"PLA2G2E","Ntar":1,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Phospholipid metabolism; Synthesis of PA"}
{"pert_id":"BRD-K66808046","pert_iname":"oxyquinoline","canonical_smiles":"Oc1cccc2cccnc12","inchi_key":"MCJGNVYPOGVAJF-UHFFFAOYSA-N","NameAliasMer":"oxyquinoline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A22740840","pert_iname":"oxytetracycline","canonical_smiles":"CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O","inchi_key":"TUEWQXNXQFRUTK-NWGWHKHOSA-N","is_touchstone":0,"pubchem_cid":"24981350","NameAliasMer":"oxytetracycline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97714174","pert_iname":"P-22077","canonical_smiles":"CC(=O)c1cc(c(Sc2ccc(F)cc2F)s1)[N+]([O-])=O","inchi_key":"RMAMGGNACJHXHO-UHFFFAOYSA-N","NameAliasMer":"P-22077","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13606314","pert_iname":"P-5091","canonical_smiles":"CC(=O)c1cc(c(Sc2cccc(Cl)c2Cl)s1)[N+]([O-])=O","inchi_key":"LKZLGMAAKNEGCH-UHFFFAOYSA-N","NameAliasMer":"P-5091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91862102","pert_iname":"p-aminophenethylspiperone","canonical_smiles":"Nc1ccc(CCN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1","inchi_key":"OFOJSVPHSJPGKK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"125085","NameAliasMer":"p-aminophenethylspiperone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96671969","pert_iname":"PA-824","canonical_smiles":"[O-][N+](=O)c1cn2C[C@@H](COc2n1)OCc1ccc(OC(F)(F)F)cc1","inchi_key":"ZLHZLMOSPGACSZ-NSHDSACASA-N","NameAliasMer":"PA-824","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58466253","pert_iname":"palmatine-chloride","canonical_smiles":"COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC","inchi_key":"QUCQEUCGKKTEBI-UHFFFAOYSA-N","NameAliasMer":"palmatine-chloride","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K87210992","pert_iname":"pancuronium","canonical_smiles":"CC(=O)O[C@H]1[C@H](C[C@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@@H]3CC[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1","inchi_key":"GVEAYVLWDAFXET-AFJLRFCXSA-N","is_touchstone":1,"pubchem_cid":"23641206","NameAliasMer":"pancuronium","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRNA1; CHRNA2","mergeTargets":"CHRNA1; CHRNA2","Ntar":2,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A84134924","pert_iname":"pancuronium","canonical_smiles":"CC(=O)OC1C(C[C@H]2C3CC[C@H]4C[C@H](OC(=O)C)C(CC4(C)[C@H]3CCC12C)[N+]5(C)CCCCC5)[N+]6(C)CCCCC6","inchi_key":"GVEAYVLWDAFXET-PLEMNMNKSA-N","is_touchstone":1,"pubchem_cid":"23641206","NameAliasMer":"pancuronium","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRNA1; CHRNA2","mergeTargets":"CHRNA1; CHRNA2","Ntar":2,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K29392254","pert_iname":"pantothenic-acid","canonical_smiles":"CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O","inchi_key":"GHOKWGTUZJEAQD-ZETCQYMHSA-N","NameAliasMer":"pantothenic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40992116","pert_iname":"parachlorophenol","canonical_smiles":"Oc1ccc(Cl)cc1","inchi_key":"WXNZTHHGJRFXKQ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4684","chembl_id":"CHEMBL57053","molregno":90216,"PubChem_ID":4684,"DrugBank_ID":"DB13154","pref_name":"PARACHLOROPHENOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"indication_class":"Antibacterial (topical)","withdrawn_flag":0,"NameAliasMer":"parachlorophenol","MOAclue":"Anti-infective","mergeMOA":"Anti-infective","t_gn_sym":"SCN4A","mergeTargets":"SCN4A","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-K24084088","pert_iname":"paraxanthine","canonical_smiles":"Cn1cnc2[nH]c(=O)n(C)c(=O)c12","inchi_key":"QUNWUDVFRNGTCO-UHFFFAOYSA-N","NameAliasMer":"paraxanthine","Ntar":0,"isLAD":true}
{"pert_id":"BRD-A99314711","pert_iname":"paromomycin","canonical_smiles":"NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@@H]3OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O","inchi_key":"UOZODPSAJZTQNH-GXFGQNNRSA-N","is_touchstone":0,"pubchem_cid":"73707499","NameAliasMer":"paromomycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A66395008","pert_iname":"parthenolide","canonical_smiles":"CC1=C/CC[C@]2(C)OC2[C@H]2OC(=O)C(=C)[C@@H]2CC1","inchi_key":"KTEXNACQROZXEV-LKQBIRKESA-N","is_touchstone":0,"pubchem_cid":"24870789","NameAliasMer":"parthenolide","MOAclue":"NFkB pathway inhibitor; Adiponectin receptor agonist","mergeMOA":"NFkB pathway inhibitor; Adiponectin receptor agonist","t_gn_sym":"ADIPOR2; IKBKB; RELA","mergeTargets":"ADIPOR2; IKBKB; RELA","Ntar":3,"isLAD":false,"Target_pathway":"AMPK inhibits chREBP transcriptional activation activity; Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-17 signaling; Leishmania infection; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; Metabolism; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; Regulation of TNFR1 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K98548675","pert_iname":"parthenolide","canonical_smiles":"CC1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1","inchi_key":"KTEXNACQROZXEV-SLXBATTESA-N","is_touchstone":0,"pubchem_cid":"24870789","NameAliasMer":"parthenolide","MOAclue":"NFkB pathway inhibitor; Adiponectin receptor agonist","mergeMOA":"NFkB pathway inhibitor; Adiponectin receptor agonist","t_gn_sym":"ADIPOR2; IKBKB; RELA","mergeTargets":"ADIPOR2; IKBKB; RELA","Ntar":3,"isLAD":false,"Target_pathway":"AMPK inhibits chREBP transcriptional activation activity; Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-17 signaling; Leishmania infection; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; Metabolism; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; Regulation of TNFR1 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K81651477","pert_iname":"parthenolide","canonical_smiles":"CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1","inchi_key":"KTEXNACQROZXEV-ZRPLFPEYSA-N","is_touchstone":0,"pubchem_cid":"24870789","NameAliasMer":"parthenolide","MOAclue":"NFkB pathway inhibitor; Adiponectin receptor agonist","mergeMOA":"NFkB pathway inhibitor; Adiponectin receptor agonist","t_gn_sym":"ADIPOR2; IKBKB; RELA","mergeTargets":"ADIPOR2; IKBKB; RELA","Ntar":3,"isLAD":false,"Target_pathway":"AMPK inhibits chREBP transcriptional activation activity; Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-17 signaling; Leishmania infection; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; Metabolism; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; Regulation of TNFR1 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K04949373","pert_iname":"parthenolide","canonical_smiles":"CC1=CCC[C@@]2(C)O[C@H]2[C@@H]2OC(=O)C(=C)[C@@H]2CC1","inchi_key":"KTEXNACQROZXEV-SFDCQRBFSA-N","is_touchstone":0,"pubchem_cid":"24870789","NameAliasMer":"parthenolide","MOAclue":"NFkB pathway inhibitor; Adiponectin receptor agonist","mergeMOA":"NFkB pathway inhibitor; Adiponectin receptor agonist","t_gn_sym":"ADIPOR2; IKBKB; RELA","mergeTargets":"ADIPOR2; IKBKB; RELA","Ntar":3,"isLAD":false,"Target_pathway":"AMPK inhibits chREBP transcriptional activation activity; Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-17 signaling; Leishmania infection; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; Metabolism; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; Regulation of TNFR1 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A78909648","pert_iname":"PATI-1-2-3","canonical_smiles":"COCC#CC1N(Cc2ccc(o2)[N+](=O)[O-])CCc3cc(OC)c(O)cc13","inchi_key":"QXCLYNLZMVJDAD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"23948194","NameAliasMer":"PATI-1-2-3","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66412701","pert_iname":"pazufloxacin","canonical_smiles":"C[C@H]1COc2c(c(F)cc3c2n1cc(C(O)=O)c3=O)C1(N)CC1","inchi_key":"XAGMUUZPGZWTRP-ZETCQYMHSA-N","is_touchstone":1,"pubchem_cid":"65957","NameAliasMer":"pazufloxacin","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62456038","pert_iname":"PD-128907","canonical_smiles":"CCCN1CCO[C@H]2[C@H]1COc1ccc(O)cc21","inchi_key":"YOILXOMTHPUMRG-TZMCWYRMSA-N","NameAliasMer":"PD-128907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A92148199","pert_iname":"PD-149163","canonical_smiles":"CCOC(=O)C(CC(C)C)NC(=O)C(CC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(N)CCCCN","inchi_key":"DDZFIEUYJAUJLE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707583","NameAliasMer":"PD-149163","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26603252","pert_iname":"PD-153035","canonical_smiles":"COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC","inchi_key":"LSPANGZZENHZNJ-UHFFFAOYSA-N","NameAliasMer":"PD-153035","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47761761","pert_iname":"PD-168077","canonical_smiles":"Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N","inchi_key":"DNULYRGWTFLJQL-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"45479739","NameAliasMer":"PD-168077","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"DRD4","mergeTargets":"DRD4","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K17702546","pert_iname":"PD-168393","canonical_smiles":"Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1","inchi_key":"HTUBKQUPEREOGA-UHFFFAOYSA-N","NameAliasMer":"PD-168393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77133231","pert_iname":"PD-169316","canonical_smiles":"[O-][N+](=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4","inchi_key":"BGIYKDUASORTBB-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4712","chembl_id":"CHEMBL17331","molregno":19187,"PubChem_ID":4712,"pref_name":"PD-169316","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PD-169316","MOAclue":"p38 MAPK inhibitor","mergeMOA":"p38 MAPK inhibitor","t_gn_sym":"ALOX5","mergeTargets":"ALOX5","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Neutrophil degranulation; Signaling by Interleukins; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX)"}
{"pert_id":"BRD-K55034111","pert_iname":"pefloxacin","canonical_smiles":"CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1","inchi_key":"FHFYDNQZQSQIAI-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"119525","NameAliasMer":"pefloxacin","MOAclue":"Bacterial DNA gyrase inhibitor","mergeMOA":"Bacterial DNA gyrase inhibitor","t_gn_sym":"TOP2A","mergeTargets":"TOP2A","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K31731454","pert_iname":"pemirolast","canonical_smiles":"Cc1cccn2c1ncc(-c1nnn[nH]1)c2=O","inchi_key":"HIANJWSAHKJQTH-UHFFFAOYSA-N","NameAliasMer":"pemirolast","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A80793822","pert_iname":"pemoline","canonical_smiles":"NC1=NC(=O)C(O1)c1ccccc1","inchi_key":"NRNCYVBFPDDJNE-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4723","NameAliasMer":"pemoline","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71075093","pert_iname":"pempidine","canonical_smiles":"CN1C(C)(C)CCCC1(C)C","inchi_key":"XULIXFLCVXWHRF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6419918","chembl_id":"CHEMBL1256139","molregno":705123,"PubChem_ID":6419918,"pref_name":"PEMPIDINE TARTRATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"pempidine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47780086","pert_iname":"penciclovir","canonical_smiles":"Nc1nc(O)c2ncn(CCC(CO)CO)c2n1","inchi_key":"JNTOCHDNEULJHD-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4725","NameAliasMer":"penciclovir","MOAclue":"DNA directed DNA polymerase inhibitor","mergeMOA":"DNA directed DNA polymerase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15409150","pert_iname":"penfluridol","canonical_smiles":"OC1(CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Cl)c(c1)C(F)(F)F","inchi_key":"MDLAAYDRRZXJIF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"33630","chembl_id":"CHEMBL47050","molregno":66843,"PubChem_ID":33630,"DrugBank_ID":"DB13791","pref_name":"PENFLURIDOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1971,"indication_class":"Antipsychotic","withdrawn_flag":0,"NameAliasMer":"penfluridol","MOAclue":"T-type calcium channel blocker","mergeMOA":"T-type calcium channel blocker","t_gn_sym":"CACNA1G; DRD1","mergeTargets":"CACNA1G; DRD1","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Disease; Dopamine receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A43150328","pert_iname":"penicillic-acid","canonical_smiles":"COC1=CC(=O)OC1(O)C(=C)C","inchi_key":"YCOFRPYSZKIPBQ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5385314","NameAliasMer":"penicillic-acid","MOAclue":"other antibiotic","mergeMOA":"other antibiotic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48519456","pert_iname":"penicillin","canonical_smiles":"CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O","inchi_key":"JGSARLDLIJGVTE-DYEKYZERSA-N","is_touchstone":1,"pubchem_cid":"4731","chembl_id":"CHEMBL1711169","molregno":1091900,"PubChem_ID":4731,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"penicillin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"SLC15A1; SLC15A2; SLC22A8","mergeTargets":"SLC15A1; SLC15A2; SLC22A8","Ntar":3,"isLAD":false,"Target_pathway":"Organic anion transport; Organic cation/anion/zwitterion transport; Proton/oligopeptide cotransporters; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-A84702196","pert_iname":"penicillin","canonical_smiles":"CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O","inchi_key":"BPLBGHOLXOTWMN-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4731","chembl_id":"CHEMBL1711169","molregno":1091900,"PubChem_ID":4731,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"penicillin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"SLC15A1; SLC15A2; SLC22A8","mergeTargets":"SLC15A1; SLC15A2; SLC22A8","Ntar":3,"isLAD":false,"Target_pathway":"Organic anion transport; Organic cation/anion/zwitterion transport; Proton/oligopeptide cotransporters; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K50711164","pert_iname":"pentachlorophenol","canonical_smiles":"Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl","inchi_key":"IZUPBVBPLAPZRR-UHFFFAOYSA-N","NameAliasMer":"pentachlorophenol","t_gn_sym":"SDHB; SDHC; SDHD; SULT1C4","mergeTargets":"SDHB; SDHC; SDHD; SULT1C4","Ntar":4,"isLAD":false,"Target_pathway":"Biological oxidations; Citric acid cycle (TCA cycle); Cytosolic sulfonation of small molecules; Metabolism; Phase II - Conjugation of compounds; Pyruvate metabolism and Citric Acid (TCA) cycle; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; The citric acid (TCA) cycle and respiratory electron transport"}
{"pert_id":"BRD-K13183738","pert_iname":"pentamidine","canonical_smiles":"NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1","inchi_key":"XDRYMKDFEDOLFX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"359323","chembl_id":"CHEMBL935","molregno":86409,"PubChem_ID":359323,"pref_name":"PENTAMIDINE ISETHIONATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"pentamidine","t_gn_sym":"AOC1; S100B; TRDMT1","mergeTargets":"AOC1; S100B; TRDMT1","Ntar":3,"isLAD":false,"Target_pathway":"Advanced glycosylation endproduct receptor signaling; Biological oxidations; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Metabolism; Metabolism of RNA; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neutrophil degranulation; Nuclear signaling by ERBB4; Phase I - Functionalization of compounds; Signal Transduction; Signaling by ERBB4; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; tRNA modification in the nucleus and cytosol; tRNA processing"}
{"pert_id":"BRD-K40621224","pert_iname":"pentetic-acid","canonical_smiles":"OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O","inchi_key":"QPCDCPDFJACHGM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3053","chembl_id":"CHEMBL780","molregno":46073,"PubChem_ID":3053,"DrugBank_ID":"DB14007","pref_name":"PENTETIC ACID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2004,"oral":0,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":1,"indication_class":"Chelating Agent (plutonium),Diagnostic Aid","withdrawn_flag":0,"NameAliasMer":"pentetic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44942604","pert_iname":"pentolinium","canonical_smiles":"C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1","inchi_key":"XSBSKEQEUFOSDD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5850","chembl_id":"CHEMBL1271","molregno":247401,"PubChem_ID":5850,"DrugBank_ID":"DB01090","pref_name":"PENTOLINIUM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"usan_stem":"-ium","usan_stem_definition":"quaternary ammonium derivatives","withdrawn_flag":0,"NameAliasMer":"pentolinium","t_gn_sym":"CHRNA10; CHRNA3; CHRNB4","mergeTargets":"CHRNA10; CHRNA3; CHRNB4","Ntar":3,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine inhibits contraction of outer hair cells; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Immune System; Innate Immune System; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by outer hair cells of the cochlea; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K57718010","pert_iname":"pentylenetetrazol","canonical_smiles":"C1CCc2nnnn2CC1","inchi_key":"CWRVKFFCRWGWCS-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5917","chembl_id":"CHEMBL116943","molregno":193343,"PubChem_ID":5917,"DrugBank_ID":"DB13415","pref_name":"PENTYLENETETRAZOL","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"pentylenetetrazol","MOAclue":"GABA receptor antagonist","mergeMOA":"GABA receptor antagonist","t_gn_sym":"FOS","mergeTargets":"FOS","Ntar":1,"isLAD":false,"Target_pathway":"Activation of the AP-1 family of transcription factors; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-stimulated transcription; Nuclear Events (kinase and transcription factor activation); Oxidative Stress Induced Senescence; RNA Polymerase II Transcription; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K13571841","pert_iname":"pepstatin","canonical_smiles":"CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O","inchi_key":"FAXGPCHRFPCXOO-LXTPJMTPSA-N","is_touchstone":1,"pubchem_cid":"5478883","chembl_id":"CHEMBL296588","molregno":76984,"PubChem_ID":5478883,"pref_name":"PEPSTATIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1972,"usan_stem":"-stat-","usan_stem_definition":"enzyme inhibitors: antihyperlipidemics (HMG-CoA inhibitors)","indication_class":"Enzyme Inhibitor (pepsin)","withdrawn_flag":0,"NameAliasMer":"pepstatin","MOAclue":"Aspartic protease inhibitor","mergeMOA":"Aspartic protease inhibitor","t_gn_sym":"ALPL; CTSB; CTSD; CTSE; CTSL; IL18; MS4A1; NAPSA; PGA3; PGA4; PGA5; REN","mergeTargets":"ALPL; CTSB; CTSD; CTSE; CTSL; IL18; MS4A1; NAPSA; PGA3; PGA4; PGA5; REN","Ntar":12,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen processing-Cross presentation; Assembly of collagen fibrils and other multimeric structures; Attachment and Entry; Cell recruitment (pro-inflammatory response); Class I MHC mediated antigen processing & presentation; Collagen degradation; Collagen formation; Cytokine Signaling in Immune system; Degradation of the extracellular matrix; Disease; ESR-mediated signaling; Endosomal/Vacuolar pathway; Estrogen-dependent gene expression; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-10 signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; MHC class II antigen presentation; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Neutrophil degranulation; Peptide hormone metabolism; Post-translational modification: synthesis of GPI-anchored proteins; Post-translational protein modification; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of keratinocytes; Regulated Necrosis; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Surfactant metabolism; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Transcriptional regulation by RUNX1"}
{"pert_id":"BRD-A45333398","pert_iname":"periplocymarin","canonical_smiles":"CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)O[C@H](C)[C@@H]1O","inchi_key":"XRWQBDJPMXRDOQ-IDULJFIXSA-N","is_touchstone":1,"pubchem_cid":"44566918","chembl_id":"CHEMBL502236","molregno":464321,"PubChem_ID":44566918,"pref_name":"PERIPLOCYMARIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"periplocymarin","MOAclue":"Apoptosis stimulant","mergeMOA":"Apoptosis stimulant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A57089740","pert_iname":"peruvoside","canonical_smiles":"CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@H]2CC[C@@]3(C=O)[C@H](CCC4C3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H]1O","inchi_key":"PMTSPAGBAFCORP-WUHAFPOOSA-N","is_touchstone":0,"pubchem_cid":"5702166","NameAliasMer":"peruvoside","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72034655","pert_iname":"peucedanin","canonical_smiles":"COc1c(oc2cc3oc(=O)ccc3cc12)C(C)C","inchi_key":"YQBNJPACAUPNLV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"8616","chembl_id":"CHEMBL1410943","molregno":834827,"PubChem_ID":8616,"pref_name":"PEUCEDANIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"peucedanin","MOAclue":"Apoptosis stimulant","mergeMOA":"Apoptosis stimulant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61691541","pert_iname":"PF-03084014","canonical_smiles":"CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(cn1)C(C)(C)CNCC(C)(C)C","inchi_key":"VFCRKLWBYMDAED-REWPJTCUSA-N","NameAliasMer":"PF-03084014","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68747584","pert_iname":"PF-03814735","canonical_smiles":"CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1cc(Nc3ncc(c(NC4CCC4)n3)C(F)(F)F)ccc21","inchi_key":"RYYNGWLOYLRZLK-RBUKOAKNSA-N","NameAliasMer":"PF-03814735","t_gn_sym":"LRRK2","mergeTargets":"LRRK2","Ntar":1,"isLAD":false,"Target_pathway":"PTK6 promotes HIF1A stabilization; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6"}
{"pert_id":"BRD-K94420399","pert_iname":"PF-04136309","canonical_smiles":"O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncccn1","inchi_key":"ZNSVOHSYDRPBGI-LXWOLXCRSA-N","NameAliasMer":"PF-04136309","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93788137","pert_iname":"PF-431396","canonical_smiles":"CN(c1ccccc1CNc1nc(Nc2ccc3NC(=O)Cc3c2)ncc1C(F)(F)F)S(C)(=O)=O","inchi_key":"POJZIZBONPAWIV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"11598628","chembl_id":"CHEMBL472212","molregno":452650,"PubChem_ID":11598628,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PF-431396","t_gn_sym":"PTK2B","mergeTargets":"PTK2B","Ntar":1,"isLAD":false,"Target_pathway":"Cell-Cell communication; Cytokine Signaling in Immune system; Immune System; Interleukin-2 family signaling; Interleukin-2 signaling; RHO GTPase cycle; RHOU GTPase cycle; Signal Transduction; Signal regulatory protein family interactions; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K79239947","pert_iname":"PF-573228","canonical_smiles":"CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)c1","inchi_key":"HESLKTSGTIBHJU-UHFFFAOYSA-N","NameAliasMer":"PF-573228","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13094524","pert_iname":"PFI-1","canonical_smiles":"COc1ccccc1S(=O)(=O)Nc1ccc2NC(=O)N(C)Cc2c1","inchi_key":"TXZPMHLMPKIUGK-UHFFFAOYSA-N","NameAliasMer":"PFI-1","t_gn_sym":"BRD4","mergeTargets":"BRD4","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Infectious disease; Potential therapeutics for SARS; SARS-CoV Infections"}
{"pert_id":"BRD-A70268693","pert_iname":"PG-9","canonical_smiles":"CC(C(=O)OC1CC2CCC(C1)N2C)c1ccc(Br)cc1","inchi_key":"GHDWIFTUSXQYGK-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"133002","chembl_id":"CHEMBL1199311","molregno":673261,"PubChem_ID":133002,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PG-9","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50000283","pert_iname":"PHA-767491","canonical_smiles":"O=C1NCCc2[nH]c(cc12)-c1ccncc1","inchi_key":"DKXHSOUZPMHNIZ-UHFFFAOYSA-N","NameAliasMer":"PHA-767491","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46937689","pert_iname":"phenazone","canonical_smiles":"Cc1cc(=O)n(-c2ccccc2)n1C","inchi_key":"VEQOALNAAJBPNY-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2206","chembl_id":"CHEMBL277474","molregno":26820,"PubChem_ID":2206,"DrugBank_ID":"DB01435","pref_name":"ANTIPYRINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"indication_class":"Analgesic","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase-1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Antipyrine inhibits a brain COX isoform, COX-3. COX-3 is a COX-1 variant that retains intron 1 in its mRNA.","selectivity_comment":"IC50 uM values for Antipyrine inhibition of COX enzymes: COX-1 : >1000 COX-2 : > 1000 COX-3 : 863","NameAliasMer":"phenazone","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor; Cyclooxygenase-1 inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76304753","pert_iname":"phenazopyridine","canonical_smiles":"Nc1ccc(N=Nc2ccccc2)c(N)n1","inchi_key":"QPFYXYFORQJZEC-FOCLMDBBSA-N","is_touchstone":1,"pubchem_cid":"8691","NameAliasMer":"phenazopyridine","MOAclue":"Local anesthetic","mergeMOA":"Local anesthetic","t_gn_sym":"SCN1A","mergeTargets":"SCN1A","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-K11399644","pert_iname":"phenformin","canonical_smiles":"NC(=N)NC(=N)NCCc1ccccc1","inchi_key":"ICFJFFQQTFMIBG-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"13266","NameAliasMer":"phenformin","MOAclue":"AMPK activator","mergeMOA":"AMPK activator","t_gn_sym":"KCNJ8; PRKAA1","mergeTargets":"KCNJ8; PRKAA1","Ntar":2,"isLAD":true,"Target_pathway":"ATP sensitive Potassium channels; Activation of AMPK downstream of NMDARs; Activation of NMDA receptors and postsynaptic events; Autophagy; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; Inwardly rectifying K+ channels; MTOR signalling; Macroautophagy; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Potassium Channels; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Signal Transduction; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K19227686","pert_iname":"phenolphthalein","canonical_smiles":"Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1","inchi_key":"KJFMBFZCATUALV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4764","chembl_id":"CHEMBL63857","molregno":104250,"PubChem_ID":4764,"DrugBank_ID":"DB04824","pref_name":"PHENOLPHTHALEIN","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"indication_class":"Laxative","withdrawn_flag":0,"NameAliasMer":"phenolphthalein","MOAclue":"Indicator dye","mergeMOA":"Indicator dye","t_gn_sym":"NR1I2; NR1I3; SHBG; UGT1A9","mergeTargets":"NR1I2; NR1I3; SHBG; UGT1A9","Ntar":4,"isLAD":false,"Target_pathway":"Biological oxidations; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PPARA activates gene expression; Phase II - Conjugation of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-K59597909","pert_iname":"phenothiazine","canonical_smiles":"N1c2ccccc2Sc2ccccc12","inchi_key":"WJFKNYWRSNBZNX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"71014","chembl_id":"CHEMBL1396515","molregno":820399,"PubChem_ID":71014,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"phenothiazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01160827","pert_iname":"phenothiazine","canonical_smiles":"O=S1c2ccccc2Nc3ccccc13","inchi_key":"DSAFSORWJPSMQS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"71014","chembl_id":"CHEMBL1396515","molregno":820399,"PubChem_ID":71014,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"phenothiazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A22106989","pert_iname":"phenothrin","canonical_smiles":"CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C","inchi_key":"SBNFWQZLDJGRLK-UHFFFAOYSA-N","NameAliasMer":"phenothrin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53595844","pert_iname":"phenoxazine","canonical_smiles":"N1c2ccccc2Oc2ccccc12","inchi_key":"TZMSYXZUNZXBOL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"67278","chembl_id":"CHEMBL276850","molregno":10742,"PubChem_ID":67278,"pref_name":"PHENOXAZINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"phenoxazine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22009844","pert_iname":"phenprobamate","canonical_smiles":"NC(=O)OCCCc1ccccc1","inchi_key":"CAMYKONBWHRPDD-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4770","chembl_id":"CHEMBL1079576","molregno":612263,"PubChem_ID":4770,"DrugBank_ID":"DB13354","pref_name":"PHENPROBAMATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-bamate","usan_stem_definition":"tranquilizers/antiepileptics (propanediol and pentanediol groups)","withdrawn_flag":0,"NameAliasMer":"phenprobamate","MOAclue":"Muscle relaxant","mergeMOA":"Muscle relaxant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A18043272","pert_iname":"phensuximide","canonical_smiles":"CN1C(=O)CC(C1=O)c1ccccc1","inchi_key":"WLWFNJKHKGIJNW-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6839","chembl_id":"CHEMBL797","molregno":49869,"PubChem_ID":6839,"DrugBank_ID":"DB00832","pref_name":"PHENSUXIMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Anticonvulsant","withdrawn_flag":0,"mechanism_of_action":"Voltage-gated T-type calcium channel blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"phensuximide","MOAclue":"Succinimide antiepileptic","mergeMOA":"Succinimide antiepileptic; Voltage-gated T-type calcium channel blocker","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73157543","pert_iname":"phenyl-aminosalicylate","canonical_smiles":"Nc1ccc(C(=O)Oc2ccccc2)c(O)c1","inchi_key":"DNVVZWSVACQWJE-UHFFFAOYSA-N","NameAliasMer":"phenyl-aminosalicylate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70592483","pert_iname":"phenylacetylglutamine","canonical_smiles":"NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(O)=O","inchi_key":"JFLIEFSWGNOPJJ-JTQLQIEISA-N","NameAliasMer":"phenylacetylglutamine","t_gn_sym":"ACSM1; ACSM2B","mergeTargets":"ACSM1; ACSM2B","Ntar":2,"isLAD":false,"Target_pathway":"Amino Acid conjugation; Biological oxidations; Conjugation of benzoate with glycine; Conjugation of carboxylic acids; Conjugation of phenylacetate with glutamine; Conjugation of salicylate with glycine; Metabolism; Phase II - Conjugation of compounds"}
{"pert_id":"BRD-K22337096","pert_iname":"phenylalanyltyrosine","canonical_smiles":"N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O","inchi_key":"FSXRLASFHBWESK-HOTGVXAUSA-N","is_touchstone":0,"pubchem_cid":"515709","NameAliasMer":"phenylalanyltyrosine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67102207","pert_iname":"phenylbutyrate","canonical_smiles":"OC(=O)CCCc1ccccc1","inchi_key":"OBKXEAXTFZPCHS-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4775","chembl_id":"CHEMBL1469","molregno":397873,"PubChem_ID":4775,"DrugBank_ID":"DB06819","pref_name":"PHENYLBUTANOIC ACID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1995,"availability_type":1,"indication_class":"Antihyperammonemic","withdrawn_flag":0,"NameAliasMer":"phenylbutyrate","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"CYP3A5; HDAC1","mergeTargets":"CYP3A5; HDAC1","Ntar":2,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytochrome P450 - arranged by substrate type; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Metabolism; Metabolism of proteins; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Phase I - Functionalization of compounds; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Xenobiotics; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K15563106","pert_iname":"phloretin","canonical_smiles":"Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1","inchi_key":"VGEREEWJJVICBM-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4788","chembl_id":"CHEMBL45068","molregno":69541,"PubChem_ID":4788,"DrugBank_ID":"DB07810","pref_name":"PHLORETIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"phloretin","MOAclue":"Sodium/glucose cotransporter inhibitor","mergeMOA":"Sodium/glucose cotransporter inhibitor","t_gn_sym":"AQP9; CLCN3; SLC23A1","mergeTargets":"AQP9; CLCN3; SLC23A1","Ntar":3,"isLAD":false,"Target_pathway":"Aquaporin-mediated transport; Ion channel transport; Metabolism; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Passive transport by Aquaporins; Stimuli-sensing channels; Transport of glycerol from adipocytes to the liver by Aquaporins; Transport of small molecules; Vitamin C (ascorbate) metabolism"}
{"pert_id":"BRD-K64659768","pert_iname":"phthalylsulfathiazole","canonical_smiles":"OC(=O)c1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1","inchi_key":"PBMSWVPMRUJMPE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4806","chembl_id":"CHEMBL1524273","molregno":948157,"PubChem_ID":4806,"DrugBank_ID":"DB13248","pref_name":"PHTHALYLSULFATHIAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"phthalylsulfathiazole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A55815733","pert_iname":"phylloquinone","canonical_smiles":"CC(C)CCCC(C)CCCC(C)CCC/C(=C/CC1=C(C)C(=O)c2ccccc2C1=O)/C","inchi_key":"MBWXNTAXLNYFJB-LKUDQCMESA-N","is_touchstone":1,"pubchem_cid":"5280483","chembl_id":"CHEMBL520156","molregno":483972,"PubChem_ID":5280483,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"phylloquinone","MOAclue":"Vitamin K; Gamma carboxylase enzyme","mergeMOA":"Vitamin K; Gamma carboxylase enzyme","t_gn_sym":"BGLAP; GGCX","mergeTargets":"BGLAP; GGCX","Ntar":2,"isLAD":false,"Target_pathway":"Defective factor IX causes hemophilia B; Defective gamma-carboxylation of F9; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Post-translational protein modification; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Transcriptional regulation by RUNX2; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus"}
{"pert_id":"BRD-K97365803","pert_iname":"PI-828","canonical_smiles":"Nc1ccc(cc1)-c1cccc2c1oc(cc2=O)N1CCOCC1","inchi_key":"WUKMIBOGGXMBAC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"25181195","NameAliasMer":"PI-828","MOAclue":"PI3K inhibitor","mergeMOA":"PI3K inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17026858","pert_iname":"pibenzimol","canonical_smiles":"CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(O)cc1","inchi_key":"INAAIJLSXJJHOZ-UHFFFAOYSA-N","NameAliasMer":"pibenzimol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26241953","pert_iname":"piceatannol","canonical_smiles":"Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1","inchi_key":"CDRPUGZCRXZLFL-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4813","chembl_id":"CHEMBL1972346","molregno":1293637,"PubChem_ID":4813,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"piceatannol","MOAclue":"SYK inhibitor","mergeMOA":"SYK inhibitor","t_gn_sym":"ATP5A1; ATP5B; ATP5C1; ATP5F1A; ATP5F1B; ATP5F1C; IRF3; SIRT1; SIRT3; TYR","mergeTargets":"ATP5A1; ATP5B; ATP5C1; ATP5F1A; ATP5F1B; ATP5F1C; IRF3; SIRT1; SIRT3; TYR","Ntar":10,"isLAD":true,"Target_pathway":"Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Antiviral mechanism by IFN-stimulated genes; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cristae formation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Epigenetic regulation of gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formation of ATP by chemiosmotic coupling; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; IRF3 mediated activation of type 1 IFN; IRF3-mediated induction of type I IFN; ISG15 antiviral mechanism; Immune System; Innate Immune System; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Melanin biosynthesis; Metabolism; Metabolism of amino acids and derivatives; Mitochondrial biogenesis; Mitochondrial protein import; MyD88-independent TLR4 cascade; Negative epigenetic regulation of rRNA expression; Negative regulators of DDX58/IFIH1 signaling; Organelle biogenesis and maintenance; Protein localization; RNA Polymerase II Transcription; Regulation of FOXO transcriptional activity by acetylation; Regulation of HSF1-mediated heat shock response; Regulation of innate immune responses to cytosolic DNA; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; SIRT1 negatively regulates rRNA expression; STING mediated induction of host immune responses; TICAM1-dependent activation of IRF3/IRF7; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; TRIF(TICAM1)-mediated TLR4 signaling; The citric acid (TCA) cycle and respiratory electron transport; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Transcriptional activation of mitochondrial biogenesis; ZBP1(DAI) mediated induction of type I IFNs"}
{"pert_id":"BRD-K91509126","pert_iname":"piceatannol","canonical_smiles":"Oc1cc(O)cc(c1)C=Cc1ccc(O)c(O)c1","inchi_key":"CDRPUGZCRXZLFL-OWOJBTEDSA-N","is_touchstone":1,"pubchem_cid":"4813","chembl_id":"CHEMBL1972346","molregno":1293637,"PubChem_ID":4813,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"piceatannol","MOAclue":"SYK inhibitor","mergeMOA":"SYK inhibitor","t_gn_sym":"ATP5A1; ATP5B; ATP5C1; ATP5F1A; ATP5F1B; ATP5F1C; IRF3; SIRT1; SIRT3; TYR","mergeTargets":"ATP5A1; ATP5B; ATP5C1; ATP5F1A; ATP5F1B; ATP5F1C; IRF3; SIRT1; SIRT3; TYR","Ntar":10,"isLAD":true,"Target_pathway":"Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Antiviral mechanism by IFN-stimulated genes; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cristae formation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Epigenetic regulation of gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formation of ATP by chemiosmotic coupling; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; IRF3 mediated activation of type 1 IFN; IRF3-mediated induction of type I IFN; ISG15 antiviral mechanism; Immune System; Innate Immune System; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Melanin biosynthesis; Metabolism; Metabolism of amino acids and derivatives; Mitochondrial biogenesis; Mitochondrial protein import; MyD88-independent TLR4 cascade; Negative epigenetic regulation of rRNA expression; Negative regulators of DDX58/IFIH1 signaling; Organelle biogenesis and maintenance; Protein localization; RNA Polymerase II Transcription; Regulation of FOXO transcriptional activity by acetylation; Regulation of HSF1-mediated heat shock response; Regulation of innate immune responses to cytosolic DNA; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; SIRT1 negatively regulates rRNA expression; STING mediated induction of host immune responses; TICAM1-dependent activation of IRF3/IRF7; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; TRIF(TICAM1)-mediated TLR4 signaling; The citric acid (TCA) cycle and respiratory electron transport; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Transcriptional activation of mitochondrial biogenesis; ZBP1(DAI) mediated induction of type I IFNs"}
{"pert_id":"BRD-K01029106","pert_iname":"picolinic-acid","canonical_smiles":"O=C(O[Cr](OC(=O)c1ccccn1)OC(=O)c1ccccn1)c1ccccn1","inchi_key":"CBDQOLKNTOMMTL-UHFFFAOYSA-K","NameAliasMer":"picolinic-acid","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K44442813","pert_iname":"pidotimod","canonical_smiles":"OC(=O)[C@@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1","inchi_key":"UUTKICFRNVKFRG-WDSKDSINSA-N","is_touchstone":1,"pubchem_cid":"65944","chembl_id":"CHEMBL1488165","molregno":912049,"PubChem_ID":65944,"DrugBank_ID":"DB11364","pref_name":"PIDOTIMOD","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-imod","usan_stem_definition":"immunomodulators","withdrawn_flag":0,"NameAliasMer":"pidotimod","MOAclue":"Interferon receptor agonist; Interleukin receptor agonist","mergeMOA":"Interferon receptor agonist; Interleukin receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99818283","pert_iname":"PIK-90","canonical_smiles":"COc1ccc2C3=NCCN3C(=Nc2c1OC)NC(=O)c4cccnc4","inchi_key":"ZJAVHOMVDCMAMF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6857685","NameAliasMer":"PIK-90","MOAclue":"PI3K inhibitor","mergeMOA":"PI3K inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A85548292","pert_iname":"piketoprofen","canonical_smiles":"CC(C(=O)Nc1cc(C)ccn1)c1cccc(c1)C(=O)c1ccccc1","inchi_key":"ASFKKFRSMGBFRO-UHFFFAOYSA-N","NameAliasMer":"piketoprofen","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49456274","pert_iname":"pilaralisib","canonical_smiles":"COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1","inchi_key":"QINPEPAQOBZPOF-UHFFFAOYSA-N","NameAliasMer":"pilaralisib","t_gn_sym":"PIK3CA","mergeTargets":"PIK3CA","Ntar":1,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K88090157","pert_iname":"pimethixene","canonical_smiles":"CN1CCC(CC1)=C1c2ccccc2Sc2ccccc12","inchi_key":"NZLVRVYNQYGMAB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4822","chembl_id":"CHEMBL152408","molregno":254380,"PubChem_ID":4822,"DrugBank_ID":"DB13292","pref_name":"PIMETHIXENE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"pimethixene","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A69275535","pert_iname":"pinitol","canonical_smiles":"COC1C(O)[C@@H](O)C(O)C(O)[C@H]1O","inchi_key":"DSCFFEYYQKSRSV-LNEVVHJTSA-N","NameAliasMer":"pinitol","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K94689771","pert_iname":"pinocembrin","canonical_smiles":"Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1","inchi_key":"URFCJEUYXNAHFI-ZDUSSCGKSA-N","is_touchstone":1,"pubchem_cid":"68071","chembl_id":"CHEMBL399910","molregno":418570,"PubChem_ID":68071,"pref_name":"PINOCEMBRIN","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"pinocembrin","MOAclue":"CYP1B1 inhibitor","mergeMOA":"CYP1B1 inhibitor","t_gn_sym":"AR; CYP1B1; SRD5A1; SRD5A2","mergeTargets":"AR; CYP1B1; SRD5A1; SRD5A2","Ntar":4,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Androgen biosynthesis; Arachidonic acid metabolism; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Defective CYP1B1 causes Glaucoma; Deubiquitination; Disease; Diseases of metabolism; Endogenous sterols; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K08999871","pert_iname":"pipemidic-acid","canonical_smiles":"CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCNCC1","inchi_key":"JOHZPMXAZQZXHR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4831","NameAliasMer":"pipemidic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16277217","pert_iname":"piperacetazine","canonical_smiles":"CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCC(CCO)CC3)c2c1","inchi_key":"BTFMCMVEUCGQDX-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"19675","chembl_id":"CHEMBL1584","molregno":453721,"PubChem_ID":19675,"pref_name":"PIPERACETAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1969,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":0,"indication_class":"Antipsychotic","withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"piperacetazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Unknown","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39397585","pert_iname":"piperacillin","canonical_smiles":"CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c2ccccc2)C(=O)C1=O","inchi_key":"IVBHGBMCVLDMKU-ZOZBEKFXSA-N","is_touchstone":0,"pubchem_cid":"12799467","NameAliasMer":"piperacillin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86873305","pert_iname":"piperacillin","canonical_smiles":"CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c2ccccc2)C(=O)C1=O","inchi_key":"IVBHGBMCVLDMKU-GXNBUGAJSA-N","is_touchstone":0,"pubchem_cid":"12799467","NameAliasMer":"piperacillin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13249881","pert_iname":"piperazine","canonical_smiles":"C1CNCCN1","inchi_key":"GLUUGHFHXGJENI-UHFFFAOYSA-N","NameAliasMer":"piperazine","t_gn_sym":"GABRB3","mergeTargets":"GABRB3","Ntar":1,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K24132293","pert_iname":"piperlongumine","canonical_smiles":"COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC","inchi_key":"VABYUUZNAVQNPG-BQYQJAHWSA-N","is_touchstone":1,"pubchem_cid":"637858","chembl_id":"CHEMBL465843","molregno":464921,"PubChem_ID":637858,"pref_name":"PIPLARTINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"piperlongumine","MOAclue":"Glutathione transferase inhibitor","mergeMOA":"Glutathione transferase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76452401","pert_iname":"piperonyl-butoxide","canonical_smiles":"CCCCOCCOCCOCc1cc2OCOc2cc1CCC","inchi_key":"FIPWRIJSWJWJAI-UHFFFAOYSA-N","NameAliasMer":"piperonyl-butoxide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19456237","pert_iname":"piracetam","canonical_smiles":"NC(=O)CN1CCCC1=O","inchi_key":"GMZVRMREEHBGGF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4843","chembl_id":"CHEMBL36715","molregno":53623,"PubChem_ID":4843,"DrugBank_ID":"DB09210","pref_name":"PIRACETAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1980,"availability_type":-1,"usan_stem":"-racetam","usan_stem_definition":"nootropes (piracetam type)","indication_class":"Cognition Adjuvant","withdrawn_flag":0,"NameAliasMer":"piracetam","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65992024","pert_iname":"pirenoxine","canonical_smiles":"OC(=O)c1cc(O)c2c3nc4ccccc4oc3cc(=O)c2n1","inchi_key":"OKPNYGAWTYOBFZ-UHFFFAOYSA-N","NameAliasMer":"pirenoxine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37682401","pert_iname":"piromidic-acid","canonical_smiles":"CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCCC1","inchi_key":"RCIMBBZXSXFZBV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4855","chembl_id":"CHEMBL311350","molregno":119300,"PubChem_ID":4855,"DrugBank_ID":"DB13744","pref_name":"PIROMIDIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"piromidic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69260336","pert_iname":"pivampicillin","canonical_smiles":"CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c1ccccc1)C2=O","inchi_key":"ZEMIJUDPLILVNQ-BSXFFOKHSA-N","is_touchstone":0,"pubchem_cid":"73707476","NameAliasMer":"pivampicillin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54978501","pert_iname":"pivmecillinam","canonical_smiles":"CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@@H](SC1(C)C)[C@H](N=CN1CCCCCC1)C2=O","inchi_key":"NPGNOVNWUSPMDP-VYDXJSESSA-N","is_touchstone":0,"pubchem_cid":"73707477","NameAliasMer":"pivmecillinam","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67100011","pert_iname":"pivmecillinam","canonical_smiles":"CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN1CCCCCC1)C2=O","inchi_key":"NPGNOVNWUSPMDP-UTEPHESZSA-N","is_touchstone":0,"pubchem_cid":"73707477","NameAliasMer":"pivmecillinam","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11853856","pert_iname":"PJ-34","canonical_smiles":"CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1","inchi_key":"UYJZZVDLGDDTCL-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4858","chembl_id":"CHEMBL372303","molregno":327511,"PubChem_ID":4858,"DrugBank_ID":"DB08348","pref_name":"PJ34","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PJ-34","MOAclue":"PARP inhibitor","mergeMOA":"PARP inhibitor","t_gn_sym":"EEF2; PARP1; PARP15; PARP3","mergeTargets":"EEF2; PARP1; PARP15; PARP3","Ntar":4,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Disease; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Eukaryotic Translation Elongation; Formation of Incision Complex in GG-NER; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Immune System; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Metabolism of proteins; Neutrophil degranulation; Nucleotide Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Peptide chain elongation; Post-translational protein modification; Protein methylation; RNA Polymerase II Transcription; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Synthesis of diphthamide-EEF2; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Translation; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; vRNA Synthesis"}
{"pert_id":"BRD-K36137799","pert_iname":"plumbagin","canonical_smiles":"CC1=CC(=O)c2c(O)cccc2C1=O","inchi_key":"VCMMXZQDRFWYSE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"10205","chembl_id":"CHEMBL295316","molregno":63417,"PubChem_ID":10205,"pref_name":"PLUMBAGIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"plumbagin","Ntar":0,"isLAD":true}
{"pert_id":"BRD-A95096829","pert_iname":"PNU-96415E","canonical_smiles":"Fc1ccc(cc1)N2CCN(CCC3OCCc4ccccc34)CC2","inchi_key":"UKOCGOXTVCIACM-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"9909648","chembl_id":"CHEMBL81330","molregno":127837,"PubChem_ID":9909648,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PNU-96415E","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47598052","pert_iname":"PP-1","canonical_smiles":"Cc1ccc(cc1)-c1nn(c2ncnc(N)c12)C(C)(C)C","inchi_key":"ZVPDNRVYHLRXLX-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"1400","chembl_id":"CHEMBL306380","molregno":107975,"PubChem_ID":1400,"DrugBank_ID":"DB01809","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PP-1","MOAclue":"SRC inhibitor; ABL inhibitor","mergeMOA":"SRC inhibitor; ABL inhibitor","t_gn_sym":"HCK; RET; SRC","mergeTargets":"HCK; RET; SRC","Ntar":3,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Autophagy; Axon guidance; C-type lectin receptors (CLRs); CD28 co-stimulation; CLEC7A (Dectin-1) signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DCC mediated attractive signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB4 signaling; Downstream signal transduction; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ESR-mediated signaling; Ephrin signaling; Extra-nuclear estrogen signaling; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (s) signalling events; G1 Phase; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Hemostasis; Host Interactions of HIV factors; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Integrin signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Membrane Trafficking; Mitophagy; Mitotic G1 phase and G1/S transition; NCAM signaling for neurite out-growth; Nef and signal transduction; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHOU GTPase cycle; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Receptor Mediated Mitophagy; Recycling pathway of L1; Regulation of KIT signaling; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Regulation of signaling by CBL; Selective autophagy; Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Spry regulation of FGF signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; p130Cas linkage to MAPK signaling for integrins; p38MAPK events"}
{"pert_id":"BRD-K03618428","pert_iname":"PP-110","canonical_smiles":"CC(C)n1nc(-c2ccc3cn[nH]c3c2)c2c(N)ncnc12","inchi_key":"ULPBTMCLMXCXEB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"24905203","chembl_id":"CHEMBL1242477","molregno":701707,"PubChem_ID":24905203,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PP-110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16977723","pert_iname":"PP-3","canonical_smiles":"Nc1ncnc2n(ncc12)c3ccccc3","inchi_key":"KKDPIZPUTYIBFX-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4879","chembl_id":"CHEMBL65063","molregno":101298,"PubChem_ID":4879,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PP-3","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A64610707","pert_iname":"pranoprofen","canonical_smiles":"CC(C(O)=O)c1ccc2Oc3ncccc3Cc2c1","inchi_key":"TVQZAMVBTVNYLA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4888","chembl_id":"CHEMBL367463","molregno":293341,"PubChem_ID":4888,"DrugBank_ID":"DB13514","pref_name":"PRANOPROFEN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-profen","usan_stem_definition":"anti-inflammatory/analgesic agents (ibuprofen type)","withdrawn_flag":0,"NameAliasMer":"pranoprofen","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A21858158","pert_iname":"praziquantel","canonical_smiles":"O=C(C1CCCCC1)N1CC2N(CCc3ccccc23)C(=O)C1","inchi_key":"FSVJFNAIGNNGKK-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4891","chembl_id":"CHEMBL976","molregno":99024,"PubChem_ID":4891,"DrugBank_ID":"DB01058","pref_name":"PRAZIQUANTEL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"availability_type":1,"usan_stem":"-antel","usan_stem_definition":"anthelmintics: 2-deoxoparaherquamide A derivatives","indication_class":"Anthelmintic (veterinary)","withdrawn_flag":0,"mechanism_of_action":"Voltage-activated calcium channel beta 1 subunit blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"praziquantel","MOAclue":"Anthelmintic","mergeMOA":"Anthelmintic; Voltage-activated calcium channel beta 1 subunit blocker","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70504303","pert_iname":"prednisolone","canonical_smiles":"C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)CO","inchi_key":"OIGNJSKKLXVSLS-YZNLNAKGSA-N","is_touchstone":1,"pubchem_cid":"5755","chembl_id":"CHEMBL131","molregno":27370,"PubChem_ID":5755,"DrugBank_ID":"DB00860","pref_name":"PREDNISOLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1955,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"pred-","usan_stem_definition":"prednisone and prednisolone derivatives","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"prednisolone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"CRP; NR3C1; NR3C2; SERPINA6","mergeTargets":"CRP; NR3C1; NR3C2; SERPINA6","Ntar":4,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Classical antibody-mediated complement activation; Complement cascade; Creation of C4 and C2 activators; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Initial triggering of complement; Innate Immune System; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A27887842","pert_iname":"prednisolone","canonical_smiles":"C[C@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@]34C)C1CC[C@]2(O)C(=O)CO","inchi_key":"OIGNJSKKLXVSLS-YDAVOWJHSA-N","is_touchstone":1,"pubchem_cid":"5755","chembl_id":"CHEMBL131","molregno":27370,"PubChem_ID":5755,"DrugBank_ID":"DB00860","pref_name":"PREDNISOLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1955,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"pred-","usan_stem_definition":"prednisone and prednisolone derivatives","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"prednisolone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"CRP; NR3C1; NR3C2; SERPINA6","mergeTargets":"CRP; NR3C1; NR3C2; SERPINA6","Ntar":4,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Classical antibody-mediated complement activation; Complement cascade; Creation of C4 and C2 activators; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Initial triggering of complement; Innate Immune System; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K82481048","pert_iname":"prednisolone","canonical_smiles":"C[C@H]1C[C@H]2[C@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12","inchi_key":"VHRSUDSXCMQTMA-PAXYEMDESA-N","is_touchstone":1,"pubchem_cid":"5755","chembl_id":"CHEMBL131","molregno":27370,"PubChem_ID":5755,"DrugBank_ID":"DB00860","pref_name":"PREDNISOLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1955,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"pred-","usan_stem_definition":"prednisone and prednisolone derivatives","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"prednisolone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"CRP; NR3C1; NR3C2; SERPINA6","mergeTargets":"CRP; NR3C1; NR3C2; SERPINA6","Ntar":4,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Classical antibody-mediated complement activation; Complement cascade; Creation of C4 and C2 activators; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Initial triggering of complement; Innate Immune System; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K52183142","pert_iname":"pregnenolone","canonical_smiles":"CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C","inchi_key":"ORNBQBCIOKFOEO-SPKZCENISA-N","is_touchstone":0,"pubchem_cid":"7088398","NameAliasMer":"pregnenolone","MOAclue":"Glutamate receptor modulator; Acetylcholine release enhancer; Dopamine release enhancer; GABA receptor negative allosteric modulator; glutamate receptor modulator","mergeMOA":"Glutamate receptor modulator; Acetylcholine release enhancer; Dopamine release enhancer; GABA receptor negative allosteric modulator; glutamate receptor modulator","t_gn_sym":"BPNT1; CGA; CYP11A1; CYP17A1; CYP21A2; CYP7B1; HSD3B1; HSD3B2; LHB; NR1I2; PGR; POMC; STS; SULT2A1; SULT2B1","mergeTargets":"BPNT1; CGA; CYP11A1; CYP17A1; CYP21A2; CYP7B1; HSD3B1; HSD3B2; LHB; NR1I2; PGR; POMC; STS; SULT2A1; SULT2B1","Ntar":15,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Androgen biosynthesis; Anti-inflammatory response favouring Leishmania parasite infection; Asparagine N-linked glycosylation; Bile acid and bile salt metabolism; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytosolic sulfonation of small molecules; Defective ACTH causes obesity and POMCD; Defective CYP11A1 causes AICSR; Defective CYP17A1 causes AH5; Defective CYP21A2 causes AH3; Defective CYP7B1 causes SPG5A and CBAS3; Disease; Diseases of metabolism; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (i) signalling events; G alpha (s) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Glycoprotein hormones; Glycosphingolipid metabolism; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hormone ligand-binding receptors; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; N-glycan antennae elongation in the medial/trans-Golgi; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Opioid Signalling; PPARA activates gene expression; Peptide hormone biosynthesis; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; Pregnenolone biosynthesis; RNA Polymerase II Transcription; Reactions specific to the complex N-glycan synthesis pathway; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Sphingolipid metabolism; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The activation of arylsulfatases; Thyroxine biosynthesis; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport to the Golgi and subsequent modification"}
{"pert_id":"BRD-K39356024","pert_iname":"pregnenolone","canonical_smiles":"CC(=O)[C@H]1[C@@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C#N","inchi_key":"VSBHRRMYCDQLJF-ZDNYCOCVSA-N","is_touchstone":0,"pubchem_cid":"7088398","NameAliasMer":"pregnenolone","MOAclue":"Glutamate receptor modulator; Acetylcholine release enhancer; Dopamine release enhancer; GABA receptor negative allosteric modulator; glutamate receptor modulator","mergeMOA":"Glutamate receptor modulator; Acetylcholine release enhancer; Dopamine release enhancer; GABA receptor negative allosteric modulator; glutamate receptor modulator","t_gn_sym":"BPNT1; CGA; CYP11A1; CYP17A1; CYP21A2; CYP7B1; HSD3B1; HSD3B2; LHB; NR1I2; PGR; POMC; STS; SULT2A1; SULT2B1","mergeTargets":"BPNT1; CGA; CYP11A1; CYP17A1; CYP21A2; CYP7B1; HSD3B1; HSD3B2; LHB; NR1I2; PGR; POMC; STS; SULT2A1; SULT2B1","Ntar":15,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Androgen biosynthesis; Anti-inflammatory response favouring Leishmania parasite infection; Asparagine N-linked glycosylation; Bile acid and bile salt metabolism; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytosolic sulfonation of small molecules; Defective ACTH causes obesity and POMCD; Defective CYP11A1 causes AICSR; Defective CYP17A1 causes AH5; Defective CYP21A2 causes AH3; Defective CYP7B1 causes SPG5A and CBAS3; Disease; Diseases of metabolism; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (i) signalling events; G alpha (s) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Glycoprotein hormones; Glycosphingolipid metabolism; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hormone ligand-binding receptors; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; N-glycan antennae elongation in the medial/trans-Golgi; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Opioid Signalling; PPARA activates gene expression; Peptide hormone biosynthesis; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; Pregnenolone biosynthesis; RNA Polymerase II Transcription; Reactions specific to the complex N-glycan synthesis pathway; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Sphingolipid metabolism; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The activation of arylsulfatases; Thyroxine biosynthesis; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport to the Golgi and subsequent modification"}
{"pert_id":"BRD-K43880410","pert_iname":"pregnenolone","canonical_smiles":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"ORNBQBCIOKFOEO-QGVNFLHTSA-N","is_touchstone":0,"pubchem_cid":"7088398","NameAliasMer":"pregnenolone","MOAclue":"Glutamate receptor modulator; Acetylcholine release enhancer; Dopamine release enhancer; GABA receptor negative allosteric modulator; glutamate receptor modulator","mergeMOA":"Glutamate receptor modulator; Acetylcholine release enhancer; Dopamine release enhancer; GABA receptor negative allosteric modulator; glutamate receptor modulator","t_gn_sym":"BPNT1; CGA; CYP11A1; CYP17A1; CYP21A2; CYP7B1; HSD3B1; HSD3B2; LHB; NR1I2; PGR; POMC; STS; SULT2A1; SULT2B1","mergeTargets":"BPNT1; CGA; CYP11A1; CYP17A1; CYP21A2; CYP7B1; HSD3B1; HSD3B2; LHB; NR1I2; PGR; POMC; STS; SULT2A1; SULT2B1","Ntar":15,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Androgen biosynthesis; Anti-inflammatory response favouring Leishmania parasite infection; Asparagine N-linked glycosylation; Bile acid and bile salt metabolism; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytosolic sulfonation of small molecules; Defective ACTH causes obesity and POMCD; Defective CYP11A1 causes AICSR; Defective CYP17A1 causes AH5; Defective CYP21A2 causes AH3; Defective CYP7B1 causes SPG5A and CBAS3; Disease; Diseases of metabolism; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (i) signalling events; G alpha (s) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Glycoprotein hormones; Glycosphingolipid metabolism; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hormone ligand-binding receptors; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; N-glycan antennae elongation in the medial/trans-Golgi; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Opioid Signalling; PPARA activates gene expression; Peptide hormone biosynthesis; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; Pregnenolone biosynthesis; RNA Polymerase II Transcription; Reactions specific to the complex N-glycan synthesis pathway; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Sphingolipid metabolism; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The activation of arylsulfatases; Thyroxine biosynthesis; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport to the Golgi and subsequent modification"}
{"pert_id":"BRD-K35862502","pert_iname":"pregnenolone","canonical_smiles":"CC(=O)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C","inchi_key":"ORNBQBCIOKFOEO-QSXYEBRMSA-N","is_touchstone":0,"pubchem_cid":"7088398","NameAliasMer":"pregnenolone","MOAclue":"Glutamate receptor modulator; Acetylcholine release enhancer; Dopamine release enhancer; GABA receptor negative allosteric modulator; glutamate receptor modulator","mergeMOA":"Glutamate receptor modulator; Acetylcholine release enhancer; Dopamine release enhancer; GABA receptor negative allosteric modulator; glutamate receptor modulator","t_gn_sym":"BPNT1; CGA; CYP11A1; CYP17A1; CYP21A2; CYP7B1; HSD3B1; HSD3B2; LHB; NR1I2; PGR; POMC; STS; SULT2A1; SULT2B1","mergeTargets":"BPNT1; CGA; CYP11A1; CYP17A1; CYP21A2; CYP7B1; HSD3B1; HSD3B2; LHB; NR1I2; PGR; POMC; STS; SULT2A1; SULT2B1","Ntar":15,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Androgen biosynthesis; Anti-inflammatory response favouring Leishmania parasite infection; Asparagine N-linked glycosylation; Bile acid and bile salt metabolism; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytosolic sulfonation of small molecules; Defective ACTH causes obesity and POMCD; Defective CYP11A1 causes AICSR; Defective CYP17A1 causes AH5; Defective CYP21A2 causes AH3; Defective CYP7B1 causes SPG5A and CBAS3; Disease; Diseases of metabolism; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (i) signalling events; G alpha (s) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Glycoprotein hormones; Glycosphingolipid metabolism; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hormone ligand-binding receptors; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; N-glycan antennae elongation in the medial/trans-Golgi; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Opioid Signalling; PPARA activates gene expression; Peptide hormone biosynthesis; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; Pregnenolone biosynthesis; RNA Polymerase II Transcription; Reactions specific to the complex N-glycan synthesis pathway; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Sphingolipid metabolism; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The activation of arylsulfatases; Thyroxine biosynthesis; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport to the Golgi and subsequent modification"}
{"pert_id":"BRD-A35054627","pert_iname":"pregnenolone","canonical_smiles":"CC(=O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C","inchi_key":"ORNBQBCIOKFOEO-WPVPORHCSA-N","is_touchstone":0,"pubchem_cid":"7088398","NameAliasMer":"pregnenolone","MOAclue":"Glutamate receptor modulator; Acetylcholine release enhancer; Dopamine release enhancer; GABA receptor negative allosteric modulator; glutamate receptor modulator","mergeMOA":"Glutamate receptor modulator; Acetylcholine release enhancer; Dopamine release enhancer; GABA receptor negative allosteric modulator; glutamate receptor modulator","t_gn_sym":"BPNT1; CGA; CYP11A1; CYP17A1; CYP21A2; CYP7B1; HSD3B1; HSD3B2; LHB; NR1I2; PGR; POMC; STS; SULT2A1; SULT2B1","mergeTargets":"BPNT1; CGA; CYP11A1; CYP17A1; CYP21A2; CYP7B1; HSD3B1; HSD3B2; LHB; NR1I2; PGR; POMC; STS; SULT2A1; SULT2B1","Ntar":15,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Androgen biosynthesis; Anti-inflammatory response favouring Leishmania parasite infection; Asparagine N-linked glycosylation; Bile acid and bile salt metabolism; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytosolic sulfonation of small molecules; Defective ACTH causes obesity and POMCD; Defective CYP11A1 causes AICSR; Defective CYP17A1 causes AH5; Defective CYP21A2 causes AH3; Defective CYP7B1 causes SPG5A and CBAS3; Disease; Diseases of metabolism; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (i) signalling events; G alpha (s) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Glycoprotein hormones; Glycosphingolipid metabolism; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hormone ligand-binding receptors; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; N-glycan antennae elongation in the medial/trans-Golgi; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Opioid Signalling; PPARA activates gene expression; Peptide hormone biosynthesis; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; Pregnenolone biosynthesis; RNA Polymerase II Transcription; Reactions specific to the complex N-glycan synthesis pathway; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Sphingolipid metabolism; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The activation of arylsulfatases; Thyroxine biosynthesis; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport to the Golgi and subsequent modification"}
{"pert_id":"BRD-A35912562","pert_iname":"pregnenolone-succinate","canonical_smiles":"CC(=O)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)CCC(O)=O","inchi_key":"OZZAYJQNMKMUSD-NNEZGNMOSA-N","is_touchstone":1,"pubchem_cid":"10070529","chembl_id":"CHEMBL2105373","molregno":1377643,"PubChem_ID":10070529,"pref_name":"PREGNENOLONE SUCCINATE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1961,"usan_stem":"-olone","usan_stem_definition":"steroids (not prednisolone derivatives)","indication_class":"Non-Hormonal Sterol Derivative","withdrawn_flag":0,"NameAliasMer":"pregnenolone-succinate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A10662413","pert_iname":"prenylamine","canonical_smiles":"CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1","inchi_key":"IFFPICMESYHZPQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"65557","chembl_id":"CHEMBL1367944","molregno":791828,"PubChem_ID":65557,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"prenylamine","t_gn_sym":"CALM1; CALM2; CALM3; MYLK2","mergeTargets":"CALM1; CALM2; CALM3; MYLK2","Ntar":4,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; DAG and IP3 signaling; DARPP-32 events; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; eNOS activation"}
{"pert_id":"BRD-K17565903","pert_iname":"pridinol","canonical_smiles":"OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1","inchi_key":"RQXCLMGKHJWMOA-UHFFFAOYSA-N","NameAliasMer":"pridinol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A55913614","pert_iname":"primaquine","canonical_smiles":"COc1cc(NC(C)CCCN)c2ncccc2c1","inchi_key":"INDBQLZJXZLFIT-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4908","chembl_id":"CHEMBL506","molregno":10389,"PubChem_ID":4908,"DrugBank_ID":"DB01087","pref_name":"PRIMAQUINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1952,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antimalarial","withdrawn_flag":0,"NameAliasMer":"primaquine","MOAclue":"Antimalarial; DNA inhibitor","mergeMOA":"Antimalarial; DNA inhibitor","t_gn_sym":"KRT7; NQO2","mergeTargets":"KRT7; NQO2","Ntar":2,"isLAD":false,"Target_pathway":"Biological oxidations; Developmental Biology; Keratinization; Metabolism; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K25204779","pert_iname":"pritelivir","canonical_smiles":"CN(C(=O)Cc1ccc(cc1)-c1ccccn1)c1nc(C)c(s1)S(N)(=O)=O","inchi_key":"IVZKZONQVYTCKC-UHFFFAOYSA-N","NameAliasMer":"pritelivir","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13032584","pert_iname":"procarbazine","canonical_smiles":"CNNCc1ccc(cc1)C(=O)NC(C)C","inchi_key":"CPTBDICYNRMXFX-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"9703","NameAliasMer":"procarbazine","MOAclue":"Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"MAOA; MAOB","mergeTargets":"MAOA; MAOB","Ntar":2,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A31800922","pert_iname":"procyclidine","canonical_smiles":"OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1","inchi_key":"WYDUSKDSKCASEF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"207841","NameAliasMer":"procyclidine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4","mergeTargets":"CHRM1; CHRM4","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K28183345","pert_iname":"proguanil","canonical_smiles":"CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1","inchi_key":"SSOLNOMRVKKSON-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6178111","NameAliasMer":"proguanil","MOAclue":"Dihydrofolate reductase inhibitor","mergeMOA":"Dihydrofolate reductase inhibitor","t_gn_sym":"DHFR; PDF","mergeTargets":"DHFR; PDF","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Metabolism; Metabolism of cofactors; Metabolism of folate and pterines; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation"}
{"pert_id":"BRD-K99029477","pert_iname":"prometon","canonical_smiles":"COc1nc(NC(C)C)nc(NC(C)C)n1","inchi_key":"ISEUFVQQFVOBCY-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4928","chembl_id":"CHEMBL1486524","molregno":910408,"PubChem_ID":4928,"pref_name":"PROMETON","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"prometon","MOAclue":"Photosynthesis inhibitor","mergeMOA":"Photosynthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84265381","pert_iname":"propanoic-acid","canonical_smiles":"OC(=O)CCc1c[nH]c2ccc(O)cc12","inchi_key":"YZIYXJVRBIAHGN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"14182642","NameAliasMer":"propanoic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14821965","pert_iname":"propidium","canonical_smiles":"CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12","inchi_key":"ZDWVWKDAWBGPDN-UHFFFAOYSA-O","is_touchstone":0,"pubchem_cid":"24871268","NameAliasMer":"propidium","t_gn_sym":"ACHE","mergeTargets":"ACHE","Ntar":1,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K18250272","pert_iname":"propoxycaine","canonical_smiles":"CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC","inchi_key":"CAJIGINSTLKQMM-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6843","chembl_id":"CHEMBL1195","molregno":208978,"PubChem_ID":6843,"DrugBank_ID":"DB09342","pref_name":"PROPOXYCAINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"usan_stem":"-caine","usan_stem_definition":"local anesthetics","indication_class":"Anesthetic (local)","withdrawn_flag":0,"NameAliasMer":"propoxycaine","MOAclue":"Local anesthetic","mergeMOA":"Local anesthetic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91145395","pert_iname":"prostratin","canonical_smiles":"C[C@@H]1C[C@]2(OC(=O)C)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C","inchi_key":"BOJKFRKNLSCGHY-HXGSDTCMSA-N","is_touchstone":1,"pubchem_cid":"454217","chembl_id":"CHEMBL170518","molregno":288751,"PubChem_ID":454217,"pref_name":"PROSTRATIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"prostratin","MOAclue":"PKC activator","mergeMOA":"PKC activator","t_gn_sym":"PRKCA; PRKCB; PRKCE; PRKCG; PRKCH","mergeTargets":"PRKCA; PRKCB; PRKCE; PRKCG; PRKCH","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Activation of NF-kappaB in B cells; Adaptive Immune System; Axon guidance; Beta-catenin independent WNT signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle, Mitotic; DAG and IP3 signaling; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disinhibition of SNARE formation; Downstream signaling events of B Cell Receptor (BCR); EGFR Transactivation by Gastrin; Effects of PIP2 hydrolysis; Extracellular matrix organization; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Hemostasis; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Innate Immune System; Integration of energy metabolism; Intracellular signaling by second messengers; M Phase; Metabolism; Metabolism of RNA; Mitotic Prophase; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Opioid Signalling; PCP/CE pathway; PLC beta mediated events; Platelet activation, signaling and aggregation; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; Regulation of KIT signaling; Regulation of insulin secretion; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; Role of phospholipids in phagocytosis; SHC1 events in ERBB2 signaling; Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Syndecan interactions; The phototransduction cascade; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional regulation by RUNX1; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Visual phototransduction; WNT5A-dependent internalization of FZD4"}
{"pert_id":"BRD-K97863768","pert_iname":"prothionamide","canonical_smiles":"CCCc1cc(ccn1)C(=S)N","inchi_key":"VRDIULHPQTYCLN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"666418","chembl_id":"CHEMBL1378024","molregno":801908,"PubChem_ID":666418,"DrugBank_ID":"DB12667","pref_name":"PROTIONAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"prothionamide","MOAclue":"Mycobacterium tuberculosis enoyl-[acyl-carrier-protein] reductase [NADH] (inhA) inhibitor","mergeMOA":"Mycobacterium tuberculosis enoyl-[acyl-carrier-protein] reductase [NADH] (inhA) inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79116891","pert_iname":"proxymetacaine","canonical_smiles":"CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC","inchi_key":"KCLANYCVBBTKTO-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"517321","NameAliasMer":"proxymetacaine","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"SCN10A; SCN5A; SCN9A","mergeTargets":"SCN10A; SCN5A; SCN9A","Ntar":3,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-A28887267","pert_iname":"proxyphylline","canonical_smiles":"CC(O)Cn1cnc2n(C)c(=O)n(C)c(=O)c12","inchi_key":"KYHQZNGJUGFTGR-UHFFFAOYSA-N","NameAliasMer":"proxyphylline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57546357","pert_iname":"prunetin","canonical_smiles":"COc1cc(O)c2c(=O)c(coc2c1)c3ccc(O)cc3","inchi_key":"KQMVAGISDHMXJJ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5281804","chembl_id":"CHEMBL491174","molregno":461633,"PubChem_ID":5281804,"pref_name":"PRUNETIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"prunetin","MOAclue":"Breast cancer resistance protein inhibitor","mergeMOA":"Breast cancer resistance protein inhibitor","t_gn_sym":"ABCG2; ALDH2","mergeTargets":"ABCG2; ALDH2","Ntar":2,"isLAD":true,"Target_pathway":"Abacavir transmembrane transport; Abacavir transport and metabolism; Biological oxidations; Ethanol oxidation; Heme biosynthesis; Heme degradation; Iron uptake and transport; Metabolism; Metabolism of porphyrins; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K99092662","pert_iname":"PS-178990","canonical_smiles":"Cc1c(ccc(C#N)c1Cl)N1C(=O)[C@@H]2[C@H](O)CCN2C1=O","inchi_key":"KEJORAMIZFOODM-PWSUYJOCSA-N","NameAliasMer":"PS-178990","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84175871","pert_iname":"pseudoephedrine","canonical_smiles":"CN[C@@H](C)[C@@H](O)c1ccccc1","inchi_key":"KWGRBVOPPLSCSI-WCBMZHEXSA-N","is_touchstone":1,"pubchem_cid":"7028","chembl_id":"CHEMBL1590","molregno":454076,"PubChem_ID":7028,"DrugBank_ID":"DB00852","pref_name":"PSEUDOEPHEDRINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1963,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":2,"usan_stem":"-drine","usan_stem_definition":"sympathomimetics","indication_class":"Adrenergic (vasoconstrictor),Decongestant,Nasal Decongestant","withdrawn_flag":0,"NameAliasMer":"pseudoephedrine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA1A; ADRB1; ADRB2; ATF1; ATF2; ATF3; ATF4; ATF5; ATF6; ATF7; CXCL8; FOS; HRH1; IL2; JDP2; JUN; NFATC1; SLC6A2; SLC6A3; SLC6A4; TNF","mergeTargets":"ADRA1A; ADRB1; ADRB2; ATF1; ATF2; ATF3; ATF4; ATF5; ATF6; ATF7; CXCL8; FOS; HRH1; IL2; JDP2; JUN; NFATC1; SLC6A2; SLC6A3; SLC6A4; TNF","Ntar":21,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ATF4 activates genes in response to endoplasmic reticulum  stress; ATF6 (ATF6-alpha) activates chaperone genes; ATF6 (ATF6-alpha) activates chaperones; Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB phosphorylation; Ca2+ pathway; Calcineurin activates NFAT; Cargo recognition for clathrin-mediated endocytosis; Cellular Senescence; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Death Receptor Signalling; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of programmed cell death; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HATs acetylate histones; Heme signaling; Histamine receptors; Immune System; Infectious disease; Innate Immune System; Interleukin receptor SHC signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Killing mechanisms; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MAPK6/MAPK4 signaling; Membrane Trafficking; Metabolism of proteins; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-stimulated transcription; Na+/Cl- dependent neurotransmitter transporters; Neurodegenerative Diseases; Neuronal System; Neurotransmitter clearance; Nuclear Events (kinase and transcription factor activation); Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PERK regulates gene expression; PIP3 activates AKT signaling; PTEN Regulation; Peptide ligand-binding receptors; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs); Regulation of PTEN gene transcription; Regulation of TNFR1 signaling; Response of EIF2AK1 (HRI) to heme deficiency; Response of EIF2AK4 (GCN2) to amino acid deficiency; SLC transporter disorders; SLC-mediated transmembrane transport; Senescence-Associated Secretory Phenotype (SASP); Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by WNT; Signaling by the B Cell Receptor (BCR); TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Ub-specific processing proteases; Unfolded Protein Response (UPR); Vesicle-mediated transport; WNT5:FZD7-mediated leishmania damping"}
{"pert_id":"BRD-A19053259","pert_iname":"pseudopelletierine","canonical_smiles":"CN1C2CCCC1CC(=O)C2","inchi_key":"RHWSKVCZXBAWLZ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"11096","chembl_id":"CHEMBL2219893","molregno":1449704,"PubChem_ID":11096,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"pseudopelletierine","MOAclue":"Anthelmintic","mergeMOA":"Anthelmintic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61923775","pert_iname":"PSH-003","canonical_smiles":"CC1(C)N2[C@H](Cc3c1[nH]c4ccccc34)C(=O)N(Cc5ccccc5)C2=O","inchi_key":"YWVZSRSKYWCHBZ-GOSISDBHSA-N","is_touchstone":0,"pubchem_cid":"24747179","chembl_id":"CHEMBL1724457","molregno":1105188,"PubChem_ID":24747179,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSH-003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90207583","pert_iname":"PSH-008","canonical_smiles":"Cc1ccc(CN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)cc1","inchi_key":"XLHDISIHIXXBEP-LJQANCHMSA-N","is_touchstone":0,"pubchem_cid":"24747213","chembl_id":"CHEMBL1887827","molregno":1228398,"PubChem_ID":24747213,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSH-008","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82115270","pert_iname":"PSH-010","canonical_smiles":"COc1ccccc1CN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O","inchi_key":"WHJOFSJBUCQZAT-GOSISDBHSA-N","is_touchstone":0,"pubchem_cid":"24747273","chembl_id":"CHEMBL1875424","molregno":1215995,"PubChem_ID":24747273,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSH-010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02113384","pert_iname":"PSH-012","canonical_smiles":"Cc1ccccc1CN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O","inchi_key":"KGGSXZOAUKHWTH-LJQANCHMSA-N","is_touchstone":0,"pubchem_cid":"24747209","chembl_id":"CHEMBL1711763","molregno":1092494,"PubChem_ID":24747209,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSH-012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54568510","pert_iname":"PSH-013","canonical_smiles":"COc1ccc(CN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)cc1","inchi_key":"ZTKRHVRDOBGROC-LJQANCHMSA-N","is_touchstone":0,"pubchem_cid":"6572379","chembl_id":"CHEMBL1736483","molregno":1117214,"PubChem_ID":6572379,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSH-013","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59429476","pert_iname":"PSH-021","canonical_smiles":"CC1(C)N2[C@H](Cc3c1[nH]c4ccccc34)C(=O)N(Cc5ccccc5Cl)C2=O","inchi_key":"ZEZDUMRAUZWUOA-GOSISDBHSA-N","is_touchstone":0,"pubchem_cid":"24747176","chembl_id":"CHEMBL1697884","molregno":1078615,"PubChem_ID":24747176,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSH-021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97666802","pert_iname":"PSH-022","canonical_smiles":"CC1(C)N2[C@H](Cc3c1[nH]c4ccccc34)C(=O)N(Cc5ccccc5F)C2=O","inchi_key":"RDUPLSWJXORTBB-GOSISDBHSA-N","is_touchstone":0,"pubchem_cid":"24747172","chembl_id":"CHEMBL1379702","molregno":803586,"PubChem_ID":24747172,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSH-022","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95934080","pert_iname":"PSH-023","canonical_smiles":"Cc1cccc(CN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)c1","inchi_key":"ALDXEYSYIRNXBH-LJQANCHMSA-N","is_touchstone":0,"pubchem_cid":"24747272","chembl_id":"CHEMBL1734558","molregno":1115289,"PubChem_ID":24747272,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSH-023","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79522882","pert_iname":"PSH-024","canonical_smiles":"COc1cccc(CN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)c1","inchi_key":"GZMDFKPAEJIEIJ-LJQANCHMSA-N","is_touchstone":0,"pubchem_cid":"24747169","chembl_id":"CHEMBL1698453","molregno":1079184,"PubChem_ID":24747169,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSH-024","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84284996","pert_iname":"PSH-025","canonical_smiles":"CC1(C)N2[C@H](Cc3c1[nH]c4ccccc34)C(=O)N(Cc5ccc(F)cc5)C2=O","inchi_key":"FFKOKIOJYNDYIL-GOSISDBHSA-N","is_touchstone":0,"pubchem_cid":"24747196","chembl_id":"CHEMBL1724052","molregno":1104783,"PubChem_ID":24747196,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSH-025","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82566177","pert_iname":"PSH-026","canonical_smiles":"CC1(C)N2[C@H](Cc3c1[nH]c4ccccc34)C(=O)N(Cc5ccco5)C2=O","inchi_key":"HXQRPYYCCBMJJT-MRXNPFEDSA-N","is_touchstone":0,"pubchem_cid":"24747195","chembl_id":"CHEMBL1879552","molregno":1220123,"PubChem_ID":24747195,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSH-026","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67880862","pert_iname":"PSH-027","canonical_smiles":"CC1(C)N2[C@H](Cc3c1[nH]c4ccccc34)C(=O)N(C2=O)c5ccc(F)cc5F","inchi_key":"ZEOYXGWHTZKZQP-QGZVFWFLSA-N","is_touchstone":0,"pubchem_cid":"24747210","chembl_id":"CHEMBL1456973","molregno":880857,"PubChem_ID":24747210,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSH-027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65741250","pert_iname":"PSH-028","canonical_smiles":"CC1(C)N2[C@H](Cc3c1[nH]c4ccccc34)C(=O)N(C2=O)c5cc(F)ccc5F","inchi_key":"GIJJBPWORLUXCK-QGZVFWFLSA-N","is_touchstone":0,"pubchem_cid":"24747194","chembl_id":"CHEMBL1895840","molregno":1236411,"PubChem_ID":24747194,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSH-028","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07798980","pert_iname":"PSI-6130","canonical_smiles":"C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O","inchi_key":"NYPIRLYMDJMKGW-VPCXQMTMSA-N","NameAliasMer":"PSI-6130","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04170657","pert_iname":"psoromic-acid","canonical_smiles":"COc1cc(C(=O)O)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C","inchi_key":"FUCWJKJZOHOLEO-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"23725","chembl_id":"CHEMBL176570","molregno":291309,"PubChem_ID":23725,"pref_name":"PSOROMIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"psoromic-acid","MOAclue":"Ras GTPase inhibitor","mergeMOA":"Ras GTPase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A28970875","pert_iname":"puromycin","canonical_smiles":"COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)OC([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1","inchi_key":"RXWNCPJZOCPEPQ-DYKMBDCPSA-N","is_touchstone":1,"pubchem_cid":"5702164","NameAliasMer":"puromycin","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","t_gn_sym":"NHP2L1; RPL10L; RPL11; RPL13A; RPL15; RPL19; RPL23; RPL23A; RPL26L1; RPL3; RPL37; RPL8; RSL24D1","mergeTargets":"NHP2L1; RPL10L; RPL11; RPL13A; RPL15; RPL19; RPL23; RPL23A; RPL26L1; RPL3; RPL37; RPL8; RSL24D1","Ntar":13,"isLAD":false,"Target_pathway":"Axon guidance; Cap-dependent Translation Initiation; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Developmental Biology; Disease; Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; Formation of a pool of free 40S subunits; GTP hydrolysis and joining of the 60S ribosomal subunit; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; L13a-mediated translational silencing of Ceruloplasmin expression; Major pathway of rRNA processing in the nucleolus and cytosol; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of proteins; Nervous system development; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); Peptide chain elongation; Regulation of expression of SLITs and ROBOs; Response of EIF2AK4 (GCN2) to amino acid deficiency; SRP-dependent cotranslational protein targeting to membrane; Selenoamino acid metabolism; Selenocysteine synthesis; Signaling by ROBO receptors; Translation; Viral mRNA Translation; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-K36007650","pert_iname":"puromycin","canonical_smiles":"COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1","inchi_key":"RXWNCPJZOCPEPQ-NVWDDTSBSA-N","is_touchstone":1,"pubchem_cid":"5702164","NameAliasMer":"puromycin","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","t_gn_sym":"NHP2L1; RPL10L; RPL11; RPL13A; RPL15; RPL19; RPL23; RPL23A; RPL26L1; RPL3; RPL37; RPL8; RSL24D1","mergeTargets":"NHP2L1; RPL10L; RPL11; RPL13A; RPL15; RPL19; RPL23; RPL23A; RPL26L1; RPL3; RPL37; RPL8; RSL24D1","Ntar":13,"isLAD":false,"Target_pathway":"Axon guidance; Cap-dependent Translation Initiation; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Developmental Biology; Disease; Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; Formation of a pool of free 40S subunits; GTP hydrolysis and joining of the 60S ribosomal subunit; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; L13a-mediated translational silencing of Ceruloplasmin expression; Major pathway of rRNA processing in the nucleolus and cytosol; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of proteins; Nervous system development; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); Peptide chain elongation; Regulation of expression of SLITs and ROBOs; Response of EIF2AK4 (GCN2) to amino acid deficiency; SRP-dependent cotranslational protein targeting to membrane; Selenoamino acid metabolism; Selenocysteine synthesis; Signaling by ROBO receptors; Translation; Viral mRNA Translation; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-K63072637","pert_iname":"pyrantel","canonical_smiles":"CN1CCCN=C1C=Cc1cccs1","inchi_key":"YSAUAVHXTIETRK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"708857","chembl_id":"CHEMBL1626223","molregno":1049174,"PubChem_ID":708857,"DrugBank_ID":"DB11156","pref_name":"PYRANTEL","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"availability_type":-1,"usan_stem":"-antel","usan_stem_definition":"anthelmintics (undefined group)","indication_class":"Anthelmintic","withdrawn_flag":0,"NameAliasMer":"pyrantel","t_gn_sym":"GPR35","mergeTargets":"GPR35","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K61693562","pert_iname":"pyrazinoylguanidine","canonical_smiles":"NC(=N)NC(=O)c1cnccn1","inchi_key":"WNBSDCKJFDZMHT-UHFFFAOYSA-N","NameAliasMer":"pyrazinoylguanidine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14349461","pert_iname":"pyridoxine","canonical_smiles":"Cc1ncc(CO)c(CO)c1O","inchi_key":"LXNHXLLTXMVWPM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6019","NameAliasMer":"pyridoxine","t_gn_sym":"DDC; GOT1; PDXK; PDXP; PHOSPHO2; PNPO","mergeTargets":"DDC; GOT1; PDXK; PDXP; PHOSPHO2; PNPO","Ntar":6,"isLAD":true,"Target_pathway":"Aspartate and asparagine metabolism; Catecholamine biosynthesis; Gluconeogenesis; Glucose metabolism; Immune System; Innate Immune System; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Methionine salvage pathway; Neutrophil degranulation; Serotonin and melatonin biosynthesis; Sulfur amino acid metabolism; Vitamins B6 activation to pyridoxal phosphate"}
{"pert_id":"BRD-K88429204","pert_iname":"pyrimethamine","canonical_smiles":"CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1","inchi_key":"WKSAUQYGYAYLPV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4993","chembl_id":"CHEMBL36","molregno":2080,"PubChem_ID":4993,"DrugBank_ID":"DB00205","pref_name":"PYRIMETHAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1953,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antimalarial","withdrawn_flag":0,"mechanism_of_action":"Dihydrofolate reductase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"pyrimethamine","MOAclue":"Dihydrofolate reductase inhibitor","mergeMOA":"Dihydrofolate reductase inhibitor","t_gn_sym":"DHFR; DHFRP1; HEXA; HEXB; PDF; SLC47A1; STAT3","mergeTargets":"DHFR; DHFRP1; HEXA; HEXB; PDF; SLC47A1; STAT3","Ntar":7,"isLAD":false,"Target_pathway":"Apoptosis; Association of TriC/CCT with target proteins during biosynthesis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; CS/DS degradation; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chondroitin sulfate/dermatan sulfate metabolism; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Defective HEXA causes GM2G1; Defective HEXB causes GM2G2; Developmental Biology; Disease; Diseases associated with glycosaminoglycan metabolism; Diseases of glycosylation; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; FGFR1 mutant receptor activation; G1/S Transition; G1/S-Specific Transcription; Glycosaminoglycan metabolism; Glycosphingolipid metabolism; Growth hormone receptor signaling; Hyaluronan metabolism; Hyaluronan uptake and degradation; Immune System; Inactivation of CSF3 (G-CSF) signaling; Innate Immune System; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-35 Signalling; Interleukin-37 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; Intrinsic Pathway for Apoptosis; Keratan sulfate degradation; Keratan sulfate/keratin metabolism; MET activates STAT3; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of folate and pterines; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; Neutrophil degranulation; Nuclear events stimulated by ALK signaling in cancer; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTK6 Activates STAT3; Programmed Cell Death; Protein folding; SLC-mediated transmembrane transport; STAT3 nuclear events downstream of ALK signaling; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by CSF3 (G-CSF); Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signalling to STAT3; Sphingolipid metabolism; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transcriptional regulation of granulopoiesis; Transcriptional regulation of pluripotent stem cells; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K36116267","pert_iname":"pyrithyldione","canonical_smiles":"CCC1(CC)C(=O)NC=CC1=O","inchi_key":"NZASCBIBXNPDMH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4994","chembl_id":"CHEMBL1722501","molregno":1103232,"PubChem_ID":4994,"DrugBank_ID":"DB13331","pref_name":"PYRITHYLDIONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"pyrithyldione","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11663430","pert_iname":"pyroxamide","canonical_smiles":"ONC(=O)CCCCCCC(=O)Nc1cccnc1","inchi_key":"PTJGLFIIZFVFJV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4996","chembl_id":"CHEMBL353581","molregno":273911,"PubChem_ID":4996,"DrugBank_ID":"DB12847","pref_name":"PYROXAMIDE","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"pyroxamide","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC1; HDAC3; HDAC6","mergeTargets":"HDAC1; HDAC3; HDAC6","Ntar":3,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aggrephagy; Association of TriC/CCT with target proteins during biosynthesis; Autophagy; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HSF1 activation; Heme signaling; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Late endosomal microautophagy; Loss of MECP2 binding ability to 5mC-DNA; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Protein folding; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of lipid metabolism by PPARalpha; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Selective autophagy; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-M08470251","pert_iname":"pyrvinium","canonical_smiles":"CN(C)c1ccc2[n+](C)c(C=Cc3cc(C)n(c3C)-c3ccccc3)ccc2c1.CN(C)c1ccc2[n+](C)c(C=Cc3cc(C)n(c3C)-c3ccccc3)ccc2c1","inchi_key":"PVWVKJZCXALBAI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"71311933","NameAliasMer":"pyrvinium","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72636697","pert_iname":"QL-X-138","canonical_smiles":"Cc1ccc(cc1NC(=O)C=C)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cn[nH]c1","inchi_key":"JMVDIGHUQAXWIE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707530","chembl_id":"CHEMBL4075449","molregno":2215360,"PubChem_ID":73707530,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"QL-X-138","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"BTK; MKNK2; MTOR; PRKDC","mergeTargets":"BTK; MKNK2; MTOR; PRKDC","Ntar":4,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Class I MHC mediated antigen processing & presentation; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cytosolic sensors of pathogen-associated DNA; DAP12 interactions; DAP12 signaling; DNA Double-Strand Break Repair; DNA Repair; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; E3 ubiquitin ligases ubiquitinate target proteins; ER-Phagosome pathway; Energy dependent regulation of mTOR by LKB1-AMPK; FCERI mediated Ca+2 mobilization; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (q) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; IRAK4 deficiency (TLR2/4); IRF3-mediated induction of type I IFN; Immune System; Infectious disease; Innate Immune System; Intracellular signaling by second messengers; Leishmania infection; Leishmania phagocytosis; MTOR signalling; Macroautophagy; Metabolism of proteins; MyD88 deficiency (TLR2/4); MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Nonhomologous End-Joining (NHEJ); PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; Parasite infection; Post-translational protein modification; Protein ubiquitination; RHO GTPase Effectors; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of actin dynamics for phagocytic cup formation; STING mediated induction of host immune responses; Signal Transduction; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by the B Cell Receptor (BCR); TP53 Regulates Metabolic Genes; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-U33728988","pert_iname":"QL-X-138","canonical_smiles":"restricted","inchi_key":"restricted","is_touchstone":0,"pubchem_cid":"73707530","chembl_id":"CHEMBL4075449","molregno":2215360,"PubChem_ID":73707530,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"QL-X-138","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"BTK; MKNK2; MTOR; PRKDC","mergeTargets":"BTK; MKNK2; MTOR; PRKDC","Ntar":4,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Class I MHC mediated antigen processing & presentation; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cytosolic sensors of pathogen-associated DNA; DAP12 interactions; DAP12 signaling; DNA Double-Strand Break Repair; DNA Repair; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; E3 ubiquitin ligases ubiquitinate target proteins; ER-Phagosome pathway; Energy dependent regulation of mTOR by LKB1-AMPK; FCERI mediated Ca+2 mobilization; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (q) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; IRAK4 deficiency (TLR2/4); IRF3-mediated induction of type I IFN; Immune System; Infectious disease; Innate Immune System; Intracellular signaling by second messengers; Leishmania infection; Leishmania phagocytosis; MTOR signalling; Macroautophagy; Metabolism of proteins; MyD88 deficiency (TLR2/4); MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Nonhomologous End-Joining (NHEJ); PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; Parasite infection; Post-translational protein modification; Protein ubiquitination; RHO GTPase Effectors; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of actin dynamics for phagocytic cup formation; STING mediated induction of host immune responses; Signal Transduction; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by the B Cell Receptor (BCR); TP53 Regulates Metabolic Genes; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K24515980","pert_iname":"QL-XI-92","canonical_smiles":"Cc1ccc(cc1NC(=O)c1ccno1)C(=O)Nc1cc(NC(=O)C=C)cc(c1)C(F)(F)F","inchi_key":"UASQUKUDXJFTCO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73265214","chembl_id":"CHEMBL3188661","molregno":1677952,"PubChem_ID":73265214,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"QL-XI-92","MOAclue":"DDR1 inhibitor","mergeMOA":"DDR1 inhibitor","t_gn_sym":"DDR1","mergeTargets":"DDR1","Ntar":1,"isLAD":false,"Target_pathway":"Extracellular matrix organization; Non-integrin membrane-ECM interactions"}
{"pert_id":"BRD-U73238814","pert_iname":"QL-XI-92","canonical_smiles":"restricted","inchi_key":"restricted","is_touchstone":0,"pubchem_cid":"73265214","chembl_id":"CHEMBL3188661","molregno":1677952,"PubChem_ID":73265214,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"QL-XI-92","MOAclue":"DDR1 inhibitor","mergeMOA":"DDR1 inhibitor","t_gn_sym":"DDR1","mergeTargets":"DDR1","Ntar":1,"isLAD":false,"Target_pathway":"Extracellular matrix organization; Non-integrin membrane-ECM interactions"}
{"pert_id":"BRD-K99252563","pert_iname":"QL-XII-47","canonical_smiles":"Cn1cc(cn1)-c1ccc2ncc3ccc(=O)n(-c4ccc5CCN(C(=O)C=C)c5c4)c3c2c1","inchi_key":"RTRNJQOBEOISFQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"71748056","chembl_id":"CHEMBL4077064","molregno":2216975,"PubChem_ID":71748056,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"QL-XII-47","MOAclue":"BTK inhibitor; Cytoplasmic tyrosine protein kinase BMX inhibitor","mergeMOA":"BTK inhibitor; Cytoplasmic tyrosine protein kinase BMX inhibitor","t_gn_sym":"BMX; BTK","mergeTargets":"BMX; BTK","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Class I MHC mediated antigen processing & presentation; DAP12 interactions; DAP12 signaling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; ER-Phagosome pathway; FCERI mediated Ca+2 mobilization; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (q) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; GPCR downstream signalling; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; Metabolism; Metabolism of lipids; MyD88 deficiency (TLR2/4); MyD88:MAL(TIRAP) cascade initiated on plasma membrane; PI Metabolism; Parasite infection; Phospholipid metabolism; Programmed Cell Death; RHO GTPase Effectors; RHO GTPases Activate WASPs and WAVEs; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-U86922168","pert_iname":"QL-XII-47","canonical_smiles":"restricted","inchi_key":"restricted","is_touchstone":0,"pubchem_cid":"71748056","chembl_id":"CHEMBL4077064","molregno":2216975,"PubChem_ID":71748056,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"QL-XII-47","MOAclue":"BTK inhibitor; Cytoplasmic tyrosine protein kinase BMX inhibitor","mergeMOA":"BTK inhibitor; Cytoplasmic tyrosine protein kinase BMX inhibitor","t_gn_sym":"BMX; BTK","mergeTargets":"BMX; BTK","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Class I MHC mediated antigen processing & presentation; DAP12 interactions; DAP12 signaling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; ER-Phagosome pathway; FCERI mediated Ca+2 mobilization; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (q) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; GPCR downstream signalling; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; Metabolism; Metabolism of lipids; MyD88 deficiency (TLR2/4); MyD88:MAL(TIRAP) cascade initiated on plasma membrane; PI Metabolism; Parasite infection; Phospholipid metabolism; Programmed Cell Death; RHO GTPase Effectors; RHO GTPases Activate WASPs and WAVEs; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-K66792149","pert_iname":"quinoclamine","canonical_smiles":"NC1=C(Cl)C(=O)c2ccccc2C1=O","inchi_key":"OBLNWSCLAYSJJR-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"17748","chembl_id":"CHEMBL156959","molregno":256703,"PubChem_ID":17748,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"quinoclamine","MOAclue":"Algicide","mergeMOA":"Algicide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77925998","pert_iname":"quipazine","canonical_smiles":"C1CN(CCN1)c1ccc2ccccc2n1","inchi_key":"XRXDAJYKGWNHTQ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5011","chembl_id":"CHEMBL18772","molregno":21258,"PubChem_ID":5011,"pref_name":"QUIPAZINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"indication_class":"Oxytocic; Antidepressant","withdrawn_flag":0,"NameAliasMer":"quipazine","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1D; HTR2B; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR6; SLC6A4","mergeTargets":"HTR1D; HTR2B; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR6; SLC6A4","Ntar":9,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K40782193","pert_iname":"QX-222","canonical_smiles":"Cc1cccc(C)c1NC(=O)C[N+](C)(C)C","inchi_key":"QYUXPWDVDMSTKR-UHFFFAOYSA-O","is_touchstone":1,"pubchem_cid":"5014","chembl_id":"CHEMBL1354145","molregno":778029,"PubChem_ID":5014,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"QX-222","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56596464","pert_iname":"QX-314","canonical_smiles":"CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C","inchi_key":"PYEBKOFMWAMBFV-UHFFFAOYSA-O","is_touchstone":1,"pubchem_cid":"9884487","NameAliasMer":"QX-314","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"MAPK14; TGFBR1","mergeTargets":"MAPK14; TGFBR1","Ntar":2,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DSCAM interactions; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of TGF-beta receptor signaling; ERK/MAPK targets; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; Loss of Function of SMAD2/3 in Cancer; Loss of Function of TGFBR1 in Cancer; Loss of Function of TGFBR2 in Cancer; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolism of RNA; Metabolism of proteins; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; SMAD2/3 Phosphorylation Motif Mutants in Cancer; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 KD Mutants in Cancer; TGFBR1 LBD Mutants in Cancer; TGFBR2 Kinase Domain Mutants in Cancer; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; UCH proteinases; Ub-specific processing proteases; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K52233191","pert_iname":"R-547","canonical_smiles":"COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N","inchi_key":"JRNJNYBQQYBCLE-UHFFFAOYSA-N","NameAliasMer":"R-547","t_gn_sym":"CASK; CDK1; CDK14; CDK15; CDK16; CDK17; CDK18; CDK4; CDK5; CDK7; CDK9; CLK1; CLK2; CLK3; DYRK1A; ICK; MAK; MAPK15","mergeTargets":"CASK; CDK1; CDK14; CDK15; CDK16; CDK17; CDK18; CDK4; CDK5; CDK7; CDK9; CLK1; CLK2; CLK3; DYRK1A; ICK; MAK; MAPK15","Ntar":18,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of NMDA receptors and postsynaptic events; Anchoring of the basal body to the plasma membrane; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CRMPs in Sema3A signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell-Cell communication; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; DARPP-32 events; DNA Repair; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Diseases of programmed cell death; Dopamine Neurotransmitter Release Cycle; Dual incision in TC-NER; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extracellular matrix organization; Factors involved in megakaryocyte development and platelet production; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of Incision Complex in GG-NER; Formation of RNA Pol II elongation complex; Formation of TC-NER Pre-Incision Complex; Formation of the Early Elongation Complex; Formation of the HIV-1 Early Elongation Complex; G alpha (i) signalling events; G0 and Early G1; G1 Phase; G1/S Transition; G1/S-Specific Transcription; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GPCR downstream signalling; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); Golgi Cisternae Pericentriolar Stack Reorganization; HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV Transcription Initiation; HIV elongation arrest and recovery; Hemostasis; Host Interactions of HIV factors; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Interactions of Tat with host cellular proteins; Late Phase of HIV Life Cycle; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Meiosis; Meiotic recombination; Metabolism of RNA; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; NGF-stimulated transcription; Negative epigenetic regulation of rRNA expression; Nephrin family interactions; Nervous system development; Neurexins and neuroligins; Neurodegenerative Diseases; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; NoRC negatively regulates rRNA expression; Non-integrin membrane-ECM interactions; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Nucleotide Excision Repair; Oncogene Induced Senescence; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PTK6 Regulates Cell Cycle; Pausing and recovery of HIV elongation; Pausing and recovery of Tat-mediated HIV elongation; Phosphorylation of Emi1; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; Protein-protein interactions at synapses; RAF-independent MAPK1/3 activation; RMTs methylate histone arginines; RNA Pol II CTD phosphorylation and interaction with CE; RNA Pol II CTD phosphorylation and interaction with CE during HIV infection; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Escape; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase I Transcription Termination; RNA Polymerase II HIV Promoter Escape; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Promoter Escape; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA Polymerase II Transcription Initiation; RNA Polymerase II Transcription Initiation And Promoter Clearance; RNA Polymerase II Transcription Pre-Initiation And Promoter Opening; RNA polymerase II transcribes snRNA genes; RUNX1 regulates transcription of genes involved in differentiation of HSCs; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Syndecan interactions; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Tat-mediated HIV elongation arrest and recovery; Tat-mediated elongation of the HIV-1 transcript; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcription of the HIV genome; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Ubiquitin-dependent degradation of Cyclin D; mRNA Capping"}
{"pert_id":"BRD-A86414188","pert_iname":"ractopamine","canonical_smiles":"CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1","inchi_key":"YJQZYXCXBBCEAQ-UHFFFAOYSA-N","NameAliasMer":"ractopamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84683831","pert_iname":"radezolid","canonical_smiles":"CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(F)c1)-c1ccc(CNCc2cnn[nH]2)cc1","inchi_key":"BTTNOGHPGJANSW-IBGZPJMESA-N","NameAliasMer":"radezolid","t_gn_sym":"NIP7; RRBP1","mergeTargets":"NIP7; RRBP1","Ntar":2,"isLAD":false,"Target_pathway":"Disease; Diseases of signal transduction by growth factor receptors and second messengers; Major pathway of rRNA processing in the nucleolus and cytosol; Metabolism of RNA; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-K33551950","pert_iname":"radicicol","canonical_smiles":"C[C@@H]1C[C@@H]2O[C@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1","inchi_key":"WYZWZEOGROVVHK-VYKNNJQSSA-N","is_touchstone":0,"pubchem_cid":"5311380","NameAliasMer":"radicicol","MOAclue":"HSP inhibitor","mergeMOA":"HSP inhibitor","t_gn_sym":"ACLY; DLAT; HSP90AB1; HSP90B1; MAP3K7; OPRM1; PDK3","mergeTargets":"ACLY; DLAT; HSP90AB1; HSP90B1; MAP3K7; OPRM1; PDK3","Ntar":7,"isLAD":true,"Target_pathway":"ATF6 (ATF6-alpha) activates chaperone genes; ATF6 (ATF6-alpha) activates chaperones; Activation of NF-kappaB in B cells; Adaptive Immune System; Alpha-protein kinase 1 signaling pathway; Aryl hydrocarbon receptor signalling; Attenuation phase; Autophagy; Axon guidance; Beta-catenin independent WNT signaling; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Ca2+ pathway; Cell Cycle; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; ChREBP activates metabolic gene expression; Chaperone Mediated Autophagy; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Deubiquitination; Developmental Biology; Disease; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Estrogen-dependent gene expression; FCERI mediated NF-kB activation; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G-protein activation; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glyoxylate metabolism and glycine degradation; HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; IRAK2 mediated activation of TAK1 complex; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Leishmania infection; MAP kinase activation; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of proteins; Mitotic G2-G2/M phases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NOD1/2 Signaling Pathway; Nervous system development; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Opioid Signalling; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Purinergic signaling in leishmaniasis infection; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RNA Polymerase II Transcription; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of actin dynamics for phagocytic cup formation; Regulation of pyruvate dehydrogenase (PDH) complex; SARS-CoV Infections; Scavenging by Class A Receptors; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by WNT; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1,TRAF6-dependent induction of TAK1 complex; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; The citric acid (TCA) cycle and respiratory electron transport; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Transcriptional Regulation by MECP2; Ub-specific processing proteases; Unfolded Protein Response (UPR); Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; Vesicle-mediated transport; activated TAK1 mediates p38 MAPK activation"}
{"pert_id":"BRD-A39996500","pert_iname":"radicicol","canonical_smiles":"CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1","inchi_key":"WYZWZEOGROVVHK-ZUVMSYQZSA-N","is_touchstone":0,"pubchem_cid":"5311380","NameAliasMer":"radicicol","MOAclue":"HSP inhibitor","mergeMOA":"HSP inhibitor","t_gn_sym":"ACLY; DLAT; HSP90AB1; HSP90B1; MAP3K7; OPRM1; PDK3","mergeTargets":"ACLY; DLAT; HSP90AB1; HSP90B1; MAP3K7; OPRM1; PDK3","Ntar":7,"isLAD":true,"Target_pathway":"ATF6 (ATF6-alpha) activates chaperone genes; ATF6 (ATF6-alpha) activates chaperones; Activation of NF-kappaB in B cells; Adaptive Immune System; Alpha-protein kinase 1 signaling pathway; Aryl hydrocarbon receptor signalling; Attenuation phase; Autophagy; Axon guidance; Beta-catenin independent WNT signaling; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Ca2+ pathway; Cell Cycle; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; ChREBP activates metabolic gene expression; Chaperone Mediated Autophagy; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Deubiquitination; Developmental Biology; Disease; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Estrogen-dependent gene expression; FCERI mediated NF-kB activation; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G-protein activation; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glyoxylate metabolism and glycine degradation; HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; IRAK2 mediated activation of TAK1 complex; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Leishmania infection; MAP kinase activation; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of proteins; Mitotic G2-G2/M phases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NOD1/2 Signaling Pathway; Nervous system development; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Opioid Signalling; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Purinergic signaling in leishmaniasis infection; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RNA Polymerase II Transcription; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of actin dynamics for phagocytic cup formation; Regulation of pyruvate dehydrogenase (PDH) complex; SARS-CoV Infections; Scavenging by Class A Receptors; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by WNT; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1,TRAF6-dependent induction of TAK1 complex; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; The citric acid (TCA) cycle and respiratory electron transport; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Transcriptional Regulation by MECP2; Ub-specific processing proteases; Unfolded Protein Response (UPR); Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; Vesicle-mediated transport; activated TAK1 mediates p38 MAPK activation"}
{"pert_id":"BRD-K93123848","pert_iname":"RAF-265","canonical_smiles":"Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12","inchi_key":"YABJJWZLRMPFSI-UHFFFAOYSA-N","NameAliasMer":"RAF-265","t_gn_sym":"BRAF; KDR","mergeTargets":"BRAF; KDR","Ntar":2,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Extracellular matrix organization; Frs2-mediated activation; Gain-of-function MRAS complexes activate RAF signaling; Integrin cell surface interactions; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Neurophilin interactions with VEGF and VEGFR; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF/MAP kinase cascade; SHOC2 M1731 mutant abolishes MRAS complex function; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by MRAS-complex mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by PDGFR in disease; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to p38 via RIT and RIN; Spry regulation of FGF signaling; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K05658747","pert_iname":"raltegravir","canonical_smiles":"Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C","inchi_key":"CZFFBEXEKNGXKS-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"54671008","chembl_id":"CHEMBL254316","molregno":422253,"PubChem_ID":54671008,"DrugBank_ID":"DB06817","pref_name":"RALTEGRAVIR","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2007,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2007,"availability_type":1,"usan_stem":"-vir","usan_stem_definition":"antivirals: integrase inhibitors","withdrawn_flag":0,"NameAliasMer":"raltegravir","MOAclue":"HIV integrase inhibitor","mergeMOA":"HIV integrase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85333151","pert_iname":"ramifenazone","canonical_smiles":"CC(C)Nc1c(C)n(C)n(-c2ccccc2)c1=O","inchi_key":"XOZLRRYPUKAKMU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"83592","NameAliasMer":"ramifenazone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50493736","pert_iname":"RAN-02","canonical_smiles":"CCCN(CCC)c1nc(Cl)nc2ccccc12","inchi_key":"OOAMKODPDGBQOY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"22693263","NameAliasMer":"RAN-02","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11758216","pert_iname":"RAN-03","canonical_smiles":"Clc1nc(NCc2ccccc2)c3ccccc3n1","inchi_key":"JXCBIDUKEIBVKZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1604254","chembl_id":"CHEMBL118193","molregno":195897,"PubChem_ID":1604254,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RAN-03","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28610502","pert_iname":"RAN-05","canonical_smiles":"CCCN(CCC)c1nc(nc2ccccc12)N3CCCC3","inchi_key":"OGHCQVZDGSDMAO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"44229302","NameAliasMer":"RAN-05","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98381590","pert_iname":"RAN-07","canonical_smiles":"C[C@@H](Nc1nc(Cl)nc2ccccc12)c3ccccc3","inchi_key":"RPGHTMMYAWEOGC-LLVKDONJSA-N","is_touchstone":0,"pubchem_cid":"1993104","NameAliasMer":"RAN-07","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36977165","pert_iname":"RAN-14A","canonical_smiles":"O=c1[nH]c(nc2ccccc12)N3CCCC3","inchi_key":"KSDABWGBZQUTRR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"821257","NameAliasMer":"RAN-14A","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29699988","pert_iname":"RAN-14B","canonical_smiles":"C1CCN(C1)c2nc(N3CCCC3)c4ccccc4n2","inchi_key":"VGDXTDLSFZUVNN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"839770","NameAliasMer":"RAN-14B","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05114711","pert_iname":"RAN-27","canonical_smiles":"CCCN(CCC)c1nc(nc2cc(OC)c(OC)cc12)N3CCCC3","inchi_key":"VBMIEGBZXCOZFQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46238422","NameAliasMer":"RAN-27","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06585517","pert_iname":"RAN-29","canonical_smiles":"CCCN(CCC)c1nc(N2CCNCC2)c3ccccc3n1","inchi_key":"BHVFEFOMNRUGLC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46238405","NameAliasMer":"RAN-29","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81925089","pert_iname":"RAN-30","canonical_smiles":"CCCN(CCC)c1nc(N)c2ccccc2n1","inchi_key":"MEUZETRTXAIIJM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"345945","NameAliasMer":"RAN-30","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A74642112","pert_iname":"rathyronine","canonical_smiles":"NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O","inchi_key":"AUYYCJSJGJYCDS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"861","NameAliasMer":"rathyronine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19885561","pert_iname":"RDR-01440SC","canonical_smiles":"Oc1ccccc1C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2","inchi_key":"IQLZFDMBGRRLGC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2725417","NameAliasMer":"RDR-01440SC","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A15909516","pert_iname":"rebamipide","canonical_smiles":"OC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1","inchi_key":"ALLWOAVDORUJLA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5042","chembl_id":"CHEMBL1697771","molregno":1078535,"PubChem_ID":5042,"DrugBank_ID":"DB11656","pref_name":"REBAMIPIDE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"rebamipide","t_gn_sym":"FPR1; GRM3","mergeTargets":"FPR1; GRM3","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Class C/3 (Metabotropic glutamate/pheromone receptors); Cytokine Signaling in Immune system; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Innate Immune System; Interleukin-10 signaling; Neutrophil degranulation; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-K32755366","pert_iname":"reserpic-acid","canonical_smiles":"CO[C@H]1[C@H](O)C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)O","inchi_key":"JVHNBFFHWQQPLL-WOXROFTLSA-N","is_touchstone":1,"pubchem_cid":"65747","chembl_id":"CHEMBL411716","molregno":441406,"PubChem_ID":65747,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"reserpic-acid","MOAclue":"Norepinephrine transporter inhibitor","mergeMOA":"Norepinephrine transporter inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A83431637","pert_iname":"resmethrin","canonical_smiles":"CC(=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C)C","inchi_key":"VEMKTZHHVJILDY-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5053","chembl_id":"CHEMBL1879822","molregno":1220393,"PubChem_ID":5053,"pref_name":"RESMETHRIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"resmethrin","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85603128","pert_iname":"resorcinol","canonical_smiles":"CC(=O)Oc1cccc(O)c1","inchi_key":"ZZPKZRHERLGEKA-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5054","chembl_id":"CHEMBL24147","molregno":32978,"PubChem_ID":5054,"DrugBank_ID":"DB11085","pref_name":"RESORCINOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"indication_class":"Keratolytic","withdrawn_flag":0,"NameAliasMer":"resorcinol","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"CA12; CA14; INS-IGF2; PNMT; TPO","mergeTargets":"CA12; CA14; INS-IGF2; PNMT; TPO","Ntar":5,"isLAD":false,"Target_pathway":"Catecholamine biosynthesis; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Reversible hydration of carbon dioxide; Thyroxine biosynthesis"}
{"pert_id":"BRD-K74190368","pert_iname":"resorcinol","canonical_smiles":"Oc1cccc(O)c1","inchi_key":"GHMLBKRAJCXXBS-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5054","chembl_id":"CHEMBL24147","molregno":32978,"PubChem_ID":5054,"DrugBank_ID":"DB11085","pref_name":"RESORCINOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"indication_class":"Keratolytic","withdrawn_flag":0,"NameAliasMer":"resorcinol","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"CA12; CA14; INS-IGF2; PNMT; TPO","mergeTargets":"CA12; CA14; INS-IGF2; PNMT; TPO","Ntar":5,"isLAD":false,"Target_pathway":"Catecholamine biosynthesis; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Reversible hydration of carbon dioxide; Thyroxine biosynthesis"}
{"pert_id":"BRD-K17930269","pert_iname":"retapamulin","canonical_smiles":"C[C@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CS[C@H]1C[C@@H]2CC[C@H](C1)N2C","inchi_key":"STZYTFJPGGDRJD-FAJFTSBPSA-N","NameAliasMer":"retapamulin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42142750","pert_iname":"retrorsine","canonical_smiles":"C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32","inchi_key":"BCJMNZRQJAVDLD-CQRYIUNCSA-N","is_touchstone":1,"pubchem_cid":"5281743","chembl_id":"CHEMBL496894","molregno":522761,"PubChem_ID":5281743,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"retrorsine","MOAclue":"Antimitotic; Cytotoxic agent; Mutagenic","mergeMOA":"Antimitotic; Cytotoxic agent; Mutagenic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82688027","pert_iname":"RG-13022","canonical_smiles":"COc1ccc(/C=C(C#N)/c2cccnc2)cc1OC","inchi_key":"DBGZNJVTHYFQJI-RIYZIHGNSA-N","is_touchstone":1,"pubchem_cid":"5468216","chembl_id":"CHEMBL67027","molregno":105992,"PubChem_ID":5468216,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RG-13022","MOAclue":"PDGFR receptor inhibitor","mergeMOA":"PDGFR receptor inhibitor","t_gn_sym":"EGFR; PDGFRA; PDGFRB","mergeTargets":"EGFR; PDGFRA; PDGFRB","Ntar":3,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downstream signal transduction; Drug resistance of PDGFR mutants; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Imatinib-resistant PDGFR mutants; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PDGFR mutants bind TKIs; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regorafenib-resistant PDGFR mutants; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K02389548","pert_iname":"RG-2833","canonical_smiles":"Cc1ccc(cc1)C(=O)NCCCCCC(=O)Nc1ccccc1N","inchi_key":"VOPDXHFYDJAYNS-UHFFFAOYSA-N","NameAliasMer":"RG-2833","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22024824","pert_iname":"RG-4733","canonical_smiles":"CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1c2ccccc2-c2ccccc2NC1=O","inchi_key":"OJPLJFIFUQPSJR-INIZCTEOSA-N","NameAliasMer":"RG-4733","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10098805","pert_iname":"rhapontin","canonical_smiles":"COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O","inchi_key":"GKAJCVFOJGXVIA-DXKBKAGUSA-N","is_touchstone":1,"pubchem_cid":"637213","chembl_id":"CHEMBL109266","molregno":182160,"PubChem_ID":637213,"pref_name":"RHAPONTIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"rhapontin","MOAclue":"Apoptosis stimulant","mergeMOA":"Apoptosis stimulant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56047318","pert_iname":"RHC-80267","canonical_smiles":"O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1","inchi_key":"RXSVYGIGWRDVQC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5063","chembl_id":"CHEMBL158897","molregno":264919,"PubChem_ID":5063,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RHC-80267","MOAclue":"Triacylglycerol lipase inhibitor","mergeMOA":"Triacylglycerol lipase inhibitor","t_gn_sym":"DAGLA; DAGLB; LIPC; LIPE; LIPG","mergeTargets":"DAGLA; DAGLB; LIPC; LIPE; LIPG","Ntar":5,"isLAD":false,"Target_pathway":"Arachidonate production from DAG; Assembly of active LPL and LIPC lipase complexes; Chylomicron clearance; Effects of PIP2 hydrolysis; G alpha (q) signalling events; GPCR downstream signalling; HDL remodeling; Hemostasis; Metabolism; Metabolism of lipids; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Signal Transduction; Signaling by GPCR; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism"}
{"pert_id":"BRD-K27335680","pert_iname":"rhein","canonical_smiles":"OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1","inchi_key":"FCDLCPWAQCPTKC-UHFFFAOYSA-N","NameAliasMer":"rhein","t_gn_sym":"ALOX5; FTO; NR1H2; NR1H3","mergeTargets":"ALOX5; FTO; NR1H2; NR1H3","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; DNA Damage Reversal; DNA Repair; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Neutrophil degranulation; Nuclear Receptor transcription pathway; PPARA activates gene expression; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of lipid metabolism by PPARalpha; Reversal of alkylation damage by DNA dioxygenases; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); Transport of small molecules; VLDLR internalisation and degradation"}
{"pert_id":"BRD-A17016119","pert_iname":"rhizocarpic-acid","canonical_smiles":"COC(=O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)=C1/OC(=O)C(C1=O)c1ccccc1","inchi_key":"DGBXJRCEHHYSJC-OANJBFNESA-N","is_touchstone":0,"pubchem_cid":"73707395","NameAliasMer":"rhizocarpic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13725475","pert_iname":"rhodomyrtoxin","canonical_smiles":"CC(C)CC(=O)c1c(O)c(C)c(O)c2c1oc3c(C(=O)CC(C)C)c(O)c(C)c(O)c32","inchi_key":"DEUFHKWBUJBCRS-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4445621","chembl_id":"CHEMBL3039219","molregno":1592040,"PubChem_ID":4445621,"pref_name":"RHODOMYRTOXIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"rhodomyrtoxin","MOAclue":"Cytotoxic agent; DNA intercalator","mergeMOA":"Cytotoxic agent; DNA intercalator","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A08003242","pert_iname":"rhodomyrtoxin-b","canonical_smiles":"CCC(C)C(=O)c1c(O)c(C)c2oc3c(C)c(O)c(C(=O)C(C)CC)c(O)c3c2c1O","inchi_key":"SGFCERQKVVMREN-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3270699","chembl_id":"CHEMBL1552997","molregno":976881,"PubChem_ID":3270699,"pref_name":"RHODOMYRTOXIN B","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"rhodomyrtoxin-b","MOAclue":"sodium fluorescein uptake inhibitor","mergeMOA":"sodium fluorescein uptake inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70246307","pert_iname":"riboflavin","canonical_smiles":"Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C","inchi_key":"AUNGANRZJHBGPY-MBNYWOFBSA-N","is_touchstone":1,"pubchem_cid":"493570","chembl_id":"CHEMBL1534","molregno":429204,"PubChem_ID":493570,"DrugBank_ID":"DB00140","pref_name":"RIBOFLAVIN","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1993,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Vitamin (enzyme co-factor)","withdrawn_flag":0,"NameAliasMer":"riboflavin","MOAclue":"Vitamin B","mergeMOA":"Vitamin B","t_gn_sym":"ACP1; ACP5; ACP6; ACPP; ACPT; BLVRB; ENPP1; FLAD1; RFK; SLC52A3","mergeTargets":"ACP1; ACP5; ACP6; ACPP; ACPT; BLVRB; ENPP1; FLAD1; RFK; SLC52A3","Ntar":10,"isLAD":true,"Target_pathway":"Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytoprotection by HMOX1; Glycerophospholipid biosynthesis; Heme degradation; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Phospholipid metabolism; Synthesis of PA; Vitamin B2 (riboflavin) metabolism; Vitamin B5 (pantothenate) metabolism"}
{"pert_id":"BRD-K92760278","pert_iname":"riboflavin","canonical_smiles":"Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C","inchi_key":"AUNGANRZJHBGPY-SCRDCRAPSA-N","is_touchstone":1,"pubchem_cid":"493570","chembl_id":"CHEMBL1534","molregno":429204,"PubChem_ID":493570,"DrugBank_ID":"DB00140","pref_name":"RIBOFLAVIN","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1993,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Vitamin (enzyme co-factor)","withdrawn_flag":0,"NameAliasMer":"riboflavin","MOAclue":"Vitamin B","mergeMOA":"Vitamin B","t_gn_sym":"ACP1; ACP5; ACP6; ACPP; ACPT; BLVRB; ENPP1; FLAD1; RFK; SLC52A3","mergeTargets":"ACP1; ACP5; ACP6; ACPP; ACPT; BLVRB; ENPP1; FLAD1; RFK; SLC52A3","Ntar":10,"isLAD":true,"Target_pathway":"Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytoprotection by HMOX1; Glycerophospholipid biosynthesis; Heme degradation; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Phospholipid metabolism; Synthesis of PA; Vitamin B2 (riboflavin) metabolism; Vitamin B5 (pantothenate) metabolism"}
{"pert_id":"BRD-A58837096","pert_iname":"ribostamycin","canonical_smiles":"NC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](N)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O","inchi_key":"NSKGQURZWSPSBC-MWJNYKTRSA-N","is_touchstone":0,"pubchem_cid":"73707473","NameAliasMer":"ribostamycin","t_gn_sym":"P4HB","mergeTargets":"P4HB","Ntar":1,"isLAD":false,"Target_pathway":"Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chylomicron assembly; Collagen biosynthesis and modifying enzymes; Collagen formation; Cytokine Signaling in Immune system; Detoxification of Reactive Oxygen Species; Extracellular matrix organization; Hedgehog ligand biogenesis; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-23 signaling; Metabolism of proteins; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Post-translational protein modification; Post-translational protein phosphorylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Signal Transduction; Signaling by Hedgehog; Signaling by Interleukins; Transport of small molecules; VLDL assembly"}
{"pert_id":"BRD-K82561139","pert_iname":"ricinine","canonical_smiles":"COc1ccn(C)c(=O)c1C#N","inchi_key":"PETSAYFQSGAEQY-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"10666","chembl_id":"CHEMBL1329957","molregno":753841,"PubChem_ID":10666,"pref_name":"RICININE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ricinine","MOAclue":"Casein kinase inhibitor","mergeMOA":"Casein kinase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A23801136","pert_iname":"rifabutin","canonical_smiles":"CCC(C)N1CCC2(CC1)NC3=C4NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)C=CO[C@@]5(C)Oc6c(C5=O)c(C3=N2)c(C4=O)c(O)c6C)C","inchi_key":"KTYFUEQGJABZDI-OUQGXSTASA-N","is_touchstone":0,"pubchem_cid":"5482874","NameAliasMer":"rifabutin","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","t_gn_sym":"BCL6; CYP3A4; HSP90AA1; HSP90B1","mergeTargets":"BCL6; CYP3A4; HSP90AA1; HSP90B1","Ntar":4,"isLAD":false,"Target_pathway":"ATF6 (ATF6-alpha) activates chaperone genes; ATF6 (ATF6-alpha) activates chaperones; AURKA Activation by TPX2; Aflatoxin activation and detoxification; Aggrephagy; Anchoring of the basal body to the plasma membrane; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); Generic Transcription Pathway; HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Phase I - Functionalization of compounds; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Programmed Cell Death; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SARS-CoV Infections; Scavenging by Class A Receptors; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; TP53 Regulates Transcription of Cell Death Genes; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Transcriptional Regulation by TP53; Unfolded Protein Response (UPR); Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Xenobiotics; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-K30563334","pert_iname":"rifabutin","canonical_smiles":"CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c2c(c(O)c3C)c(O)c(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c1=NC3(CCN(CC(C)C)CC3)N=c21","inchi_key":"AZFBLLCNOQPJGJ-DVAZEERGSA-N","is_touchstone":0,"pubchem_cid":"5482874","NameAliasMer":"rifabutin","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","t_gn_sym":"BCL6; CYP3A4; HSP90AA1; HSP90B1","mergeTargets":"BCL6; CYP3A4; HSP90AA1; HSP90B1","Ntar":4,"isLAD":false,"Target_pathway":"ATF6 (ATF6-alpha) activates chaperone genes; ATF6 (ATF6-alpha) activates chaperones; AURKA Activation by TPX2; Aflatoxin activation and detoxification; Aggrephagy; Anchoring of the basal body to the plasma membrane; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); Generic Transcription Pathway; HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Phase I - Functionalization of compounds; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Programmed Cell Death; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SARS-CoV Infections; Scavenging by Class A Receptors; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; TP53 Regulates Transcription of Cell Death Genes; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Transcriptional Regulation by TP53; Unfolded Protein Response (UPR); Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Xenobiotics; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-K31484631","pert_iname":"rifabutin","canonical_smiles":"CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c2C4=NC5(CCN(CC(C)C)CC5)NC4=C(NC(=O)C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C","inchi_key":"ATEBXHFBFRCZMA-DVAZEERGSA-N","is_touchstone":0,"pubchem_cid":"5482874","NameAliasMer":"rifabutin","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","t_gn_sym":"BCL6; CYP3A4; HSP90AA1; HSP90B1","mergeTargets":"BCL6; CYP3A4; HSP90AA1; HSP90B1","Ntar":4,"isLAD":false,"Target_pathway":"ATF6 (ATF6-alpha) activates chaperone genes; ATF6 (ATF6-alpha) activates chaperones; AURKA Activation by TPX2; Aflatoxin activation and detoxification; Aggrephagy; Anchoring of the basal body to the plasma membrane; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); Generic Transcription Pathway; HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Phase I - Functionalization of compounds; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Programmed Cell Death; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SARS-CoV Infections; Scavenging by Class A Receptors; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; TP53 Regulates Transcription of Cell Death Genes; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Transcriptional Regulation by TP53; Unfolded Protein Response (UPR); Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Xenobiotics; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-K06240250","pert_iname":"rilpivirine","canonical_smiles":"Cc1cc(C=CC#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1","inchi_key":"YIBOMRUWOWDFLG-ONEGZZNKSA-N","NameAliasMer":"rilpivirine","t_gn_sym":"NR1I2; SCN10A","mergeTargets":"NR1I2; SCN10A","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Interaction between L1 and Ankyrins; L1CAM interactions; Metabolism of proteins; Muscle contraction; Nervous system development; Nuclear Receptor transcription pathway; Phase 0 - rapid depolarisation; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-A84282119","pert_iname":"rimantadine","canonical_smiles":"CC(N)[C@]12C[C@H]3C[C@H](C[C@@H](C3)C1)C2","inchi_key":"UBCHPRBFMUDMNC-WBLSUYMSSA-N","is_touchstone":1,"pubchem_cid":"15165","NameAliasMer":"rimantadine","MOAclue":"Antiviral; RNA synthesis inhibitor","mergeMOA":"Antiviral; RNA synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A75479906","pert_iname":"rimantadine","canonical_smiles":"CC(N)C12CC3CC(CC(C3)C1)C2","inchi_key":"UBCHPRBFMUDMNC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"15165","NameAliasMer":"rimantadine","MOAclue":"Antiviral; RNA synthesis inhibitor","mergeMOA":"Antiviral; RNA synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34363599","pert_iname":"RJC-00245SC","canonical_smiles":"OC(COc1ccc(F)cc1)(c2ccc(Cl)cc2)c3ccc(Cl)cc3","inchi_key":"HUGIUMYAEHKODD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2728620","NameAliasMer":"RJC-00245SC","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A77349281","pert_iname":"RK-682","canonical_smiles":"CCCCCCCCCCCCCCCC(=O)C1C(=O)OC(CO)C1=O","inchi_key":"CPQQKPHTOQWKMF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"54678922","chembl_id":"CHEMBL426373","molregno":381042,"PubChem_ID":54678922,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RK-682","MOAclue":"Tyrosine phosphatase inhibitor","mergeMOA":"Tyrosine phosphatase inhibitor","t_gn_sym":"HPSE; PTPN1","mergeTargets":"HPSE; PTPN1","Ntar":2,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Gene expression (Transcription); Generic Transcription Pathway; Glycosaminoglycan metabolism; Growth hormone receptor signaling; HS-GAG degradation; Hemostasis; Heparan sulfate/heparin (HS-GAG) metabolism; Immune System; Innate Immune System; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of carbohydrates; Negative regulation of MET activity; Neutrophil degranulation; PTK6 Down-Regulation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RNA Polymerase II Transcription; Regulation of IFNA signaling; Regulation of IFNG signaling; Signal Transduction; Signaling by MET; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A53134341","pert_iname":"Ro-106-9920","canonical_smiles":"O=S(c1ccccc1)c1ccc2nnnn2n1","inchi_key":"JFSXSNSCPNFCDM-UHFFFAOYSA-N","NameAliasMer":"Ro-106-9920","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44899736","pert_iname":"Ro-16-6941","canonical_smiles":"NCCNC(=O)c1ccc(Cl)cc1","inchi_key":"AIHKMGLJGLKLSI-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4289","chembl_id":"CHEMBL338404","molregno":212591,"PubChem_ID":4289,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Ro-16-6941","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80778372","pert_iname":"Ro-19-4605","canonical_smiles":"CN1Cc2c(ncn2-c2ccsc2C1=O)C(=O)OC(C)(C)C","inchi_key":"ZIGMMUKDYCABPW-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"127382","chembl_id":"CHEMBL269366","molregno":906,"PubChem_ID":127382,"pref_name":"RO-194603","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Ro-19-4605","t_gn_sym":"GABRA2; GABRA3; GABRA5","mergeTargets":"GABRA2; GABRA3; GABRA5","Ntar":3,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K54411430","pert_iname":"robustic-acid","canonical_smiles":"COc1ccc(cc1)c2c(O)c3c(OC)c4C=CC(C)(C)Oc4cc3oc2=O","inchi_key":"MBZKDBQDALOSRP-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"54677407","chembl_id":"CHEMBL400777","molregno":421442,"PubChem_ID":54677407,"pref_name":"ROBUSTIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"robustic-acid","MOAclue":"cAMP inhibitor","mergeMOA":"cAMP inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A27489425","pert_iname":"rolitetracycline","canonical_smiles":"CN(C)[C@H]1C2CC3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(=O)NCN5CCCC5)C1=O","inchi_key":"PLDZOHPIBZVDLQ-ASDJQBJJSA-N","is_touchstone":1,"pubchem_cid":"6420073","NameAliasMer":"rolitetracycline","MOAclue":"Bacterial 30S ribosomal subunit inhibitor","mergeMOA":"Bacterial 30S ribosomal subunit inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94266545","pert_iname":"ronidazole","canonical_smiles":"Cn1c(COC(N)=O)ncc1[N+]([O-])=O","inchi_key":"PQFRTXSWDXZRRS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5094","chembl_id":"CHEMBL290299","molregno":57091,"PubChem_ID":5094,"pref_name":"RONIDAZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1967,"usan_stem":"-nidazole","usan_stem_definition":"antiprotozoal substances (metronidazole type)","indication_class":"Antiprotozoal","withdrawn_flag":0,"NameAliasMer":"ronidazole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50938786","pert_iname":"ropivacaine","canonical_smiles":"CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C","inchi_key":"ZKMNUMMKYBVTFN-HNNXBMFYSA-N","is_touchstone":1,"pubchem_cid":"175804","NameAliasMer":"ropivacaine","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"SCN10A; SCN9A","mergeTargets":"SCN10A; SCN9A","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-K03384561","pert_iname":"roquinimex","canonical_smiles":"CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1","inchi_key":"SGOOQMRIPALTEL-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"55197","NameAliasMer":"roquinimex","MOAclue":"Angiogenesis inhibitor; TNF production inhibitor","mergeMOA":"Angiogenesis inhibitor; TNF production inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20313525","pert_iname":"rosmarinic-acid","canonical_smiles":"OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c(O)c1","inchi_key":"DOUMFZQKYFQNTF-WUTVXBCWSA-N","is_touchstone":1,"pubchem_cid":"5281792","chembl_id":"CHEMBL324842","molregno":191163,"PubChem_ID":5281792,"pref_name":"ROSMARINIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"rosmarinic-acid","MOAclue":"GABA transaminase inhibitor","mergeMOA":"GABA transaminase inhibitor","t_gn_sym":"MCL1; TYR","mergeTargets":"MCL1; TYR","Ntar":2,"isLAD":true,"Target_pathway":"Cytokine Signaling in Immune system; Immune System; Interleukin-4 and Interleukin-13 signaling; Melanin biosynthesis; Metabolism; Metabolism of amino acids and derivatives; Signaling by Interleukins"}
{"pert_id":"BRD-K34330170","pert_iname":"rotenonic-acid","canonical_smiles":"COc1cc2OC[C@H]3Oc4c(CC=C(C)C)c(O)ccc4C(=O)[C@H]3c2cc1OC","inchi_key":"GBVCHRDRVDOMQV-RTWAWAEBSA-N","is_touchstone":1,"pubchem_cid":"6708539","chembl_id":"CHEMBL2181295","molregno":1442119,"PubChem_ID":6708539,"pref_name":"ROTENONIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"rotenonic-acid","MOAclue":"Retinoid receptor antagonist","mergeMOA":"Retinoid receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03816923","pert_iname":"rottlerin","canonical_smiles":"CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C(=O)/C=C/c3ccccc3)c4OC(C)(C)C=Cc4c2O)c1O","inchi_key":"DEZFNHCVIZBHBI-ZHACJKMWSA-N","is_touchstone":1,"pubchem_cid":"5281847","chembl_id":"CHEMBL34241","molregno":50547,"PubChem_ID":5281847,"pref_name":"ROTTLERIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"rottlerin","MOAclue":"MAP kinase inhibitor; Protein kinase inhibitor","mergeMOA":"MAP kinase inhibitor; Protein kinase inhibitor","t_gn_sym":"KCNH2; TGM2","mergeTargets":"KCNH2; TGM2","Ntar":2,"isLAD":false,"Target_pathway":"Cardiac conduction; Muscle contraction; Neuronal System; Phase 3 - rapid repolarisation; Potassium Channels; Voltage gated Potassium channels"}
{"pert_id":"BRD-K39256324","pert_iname":"rottlerin","canonical_smiles":"CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C(=O)C=Cc3ccccc3)c4OC(C)(C)C=Cc4c2O)c1O","inchi_key":"DEZFNHCVIZBHBI-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5281847","chembl_id":"CHEMBL34241","molregno":50547,"PubChem_ID":5281847,"pref_name":"ROTTLERIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"rottlerin","MOAclue":"MAP kinase inhibitor; Protein kinase inhibitor","mergeMOA":"MAP kinase inhibitor; Protein kinase inhibitor","t_gn_sym":"KCNH2; TGM2","mergeTargets":"KCNH2; TGM2","Ntar":2,"isLAD":false,"Target_pathway":"Cardiac conduction; Muscle contraction; Neuronal System; Phase 3 - rapid repolarisation; Potassium Channels; Voltage gated Potassium channels"}
{"pert_id":"BRD-K22685337","pert_iname":"roxarsone","canonical_smiles":"Oc1ccc(cc1[N+]([O-])=O)[As](O)(O)=O","inchi_key":"XMVJITFPVVRMHC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5104","chembl_id":"CHEMBL1321154","molregno":745038,"PubChem_ID":5104,"DrugBank_ID":"DB11458","pref_name":"ROXARSONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"roxarsone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38684403","pert_iname":"roxithromycin","canonical_smiles":"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O","inchi_key":"RXZBMPWDPOLZGW-XMRMVWPWSA-N","is_touchstone":0,"pubchem_cid":"73707503","NameAliasMer":"roxithromycin","t_gn_sym":"ABCB1","mergeTargets":"ABCB1","Ntar":1,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Metabolism; Transport of small molecules"}
{"pert_id":"BRD-K14036801","pert_iname":"roxithromycin","canonical_smiles":"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O","inchi_key":"RXZBMPWDPOLZGW-CTYQHLPSSA-N","is_touchstone":0,"pubchem_cid":"73707503","NameAliasMer":"roxithromycin","t_gn_sym":"ABCB1","mergeTargets":"ABCB1","Ntar":1,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Metabolism; Transport of small molecules"}
{"pert_id":"BRD-K58211978","pert_iname":"roxithromycin","canonical_smiles":"CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O","inchi_key":"RXZBMPWDPOLZGW-IVJCFNEOSA-N","is_touchstone":0,"pubchem_cid":"73707503","NameAliasMer":"roxithromycin","t_gn_sym":"ABCB1","mergeTargets":"ABCB1","Ntar":1,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Metabolism; Transport of small molecules"}
{"pert_id":"BRD-K80725821","pert_iname":"RS-16566","canonical_smiles":"CC(C)n1cnc2c(cc(Cl)cc12)C(=O)N[C@H]1CN2CCC1CC2","inchi_key":"OGXMGJGFLBSEJW-HNNXBMFYSA-N","is_touchstone":1,"pubchem_cid":"6604794","chembl_id":"CHEMBL145725","molregno":239080,"PubChem_ID":6604794,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RS-16566","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26160755","pert_iname":"RS-45041-190","canonical_smiles":"Clc1cccc2CN(Cc12)C1=NCCN1","inchi_key":"IVCMOOBKRRDNHX-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"127951","chembl_id":"CHEMBL1514276","molregno":938160,"PubChem_ID":127951,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RS-45041-190","MOAclue":"Imidazoline receptor agonist","mergeMOA":"Imidazoline receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66254772","pert_iname":"RS-I-002-6","canonical_smiles":"O=C1C=CCCN1S(=O)(=O)C=Cc1ccccc1","inchi_key":"JKKSALWVHJQDDV-PKNBQFBNSA-N","is_touchstone":0,"pubchem_cid":"60188101","chembl_id":"CHEMBL3188326","molregno":1677617,"PubChem_ID":60188101,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RS-I-002-6","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A25037258","pert_iname":"RTI-55","canonical_smiles":"COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C","inchi_key":"SIIICDNNMDMWCI-LMRVLLHPSA-N","is_touchstone":0,"pubchem_cid":"44295709","chembl_id":"CHEMBL300226","molregno":77792,"PubChem_ID":44295709,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RTI-55","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62374253","pert_iname":"rufloxacin","canonical_smiles":"CN1CCN(CC1)c1c(F)cc2c3c1SCCn3cc(C(O)=O)c2=O","inchi_key":"NJCJBUHJQLFDSW-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"58258","NameAliasMer":"rufloxacin","MOAclue":"Bacterial DNA gyrase inhibitor","mergeMOA":"Bacterial DNA gyrase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53972329","pert_iname":"ruxolitinib","canonical_smiles":"N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12","inchi_key":"HFNKQEVNSGCOJV-OAHLLOKOSA-N","is_touchstone":1,"pubchem_cid":"25126798","chembl_id":"CHEMBL1789941","molregno":1153572,"PubChem_ID":25126798,"DrugBank_ID":"DB08877","pref_name":"RUXOLITINIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2011,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2009,"availability_type":1,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"NameAliasMer":"ruxolitinib","MOAclue":"JAK inhibitor","mergeMOA":"JAK inhibitor","t_gn_sym":"JAK2; TYK2","mergeTargets":"JAK2; TYK2","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Factors involved in megakaryocyte development and platelet production; G1 Phase; Growth hormone receptor signaling; Hemostasis; IL-6-type cytokine receptor ligand interactions; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic G1 phase and G1/S transition; Oncogenic MAPK signaling; Other interleukin signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Prolactin receptor signaling; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RMTs methylate histone arginines; Regulation of IFNA signaling; Regulation of IFNG signaling; SARS-CoV Infections; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants"}
{"pert_id":"BRD-K02501528","pert_iname":"S-18986","canonical_smiles":"O=S1(=O)N[C@H]2CCCN2c2ccccc12","inchi_key":"MNTIJYGEITVWHU-SNVBAGLBSA-N","NameAliasMer":"S-18986","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76565902","pert_iname":"S-206352","canonical_smiles":"Clc1ccc2c(ccnc2c1)N1CCN(CC1)C(=O)c1cccs1","inchi_key":"VDOKGDMLRMELRV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2809486","chembl_id":"CHEMBL1881867","molregno":1222438,"PubChem_ID":2809486,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"S-206352","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48826825","pert_iname":"S-26948","canonical_smiles":"COC(=O)C(Cc1ccc(OCCn2c3ccc(cc3sc2=O)C(=O)c2ccccc2)cc1)C(=O)OC","inchi_key":"NSMJEHGOMXSLCW-UHFFFAOYSA-N","NameAliasMer":"S-26948","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82729346","pert_iname":"SA-101686","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc4ccc(NC(=O)C5CCCCC5)cc4C1=O","inchi_key":"VMFBELCAXNXFGD-OSESMHQUSA-N","is_touchstone":0,"pubchem_cid":"44502203","NameAliasMer":"SA-101686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17730221","pert_iname":"SA-101776","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"JGBMYHHCYDJRFV-ZJXZHUIYSA-N","is_touchstone":0,"pubchem_cid":"44503122","NameAliasMer":"SA-101776","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53308430","pert_iname":"SA-1017940","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4ccc(cc4CC1=O)N(C)C","inchi_key":"ZBLCOVKAEUNWGN-LWPQGVMLSA-N","is_touchstone":0,"pubchem_cid":"44507247","chembl_id":"CHEMBL2132717","molregno":1404668,"PubChem_ID":44507247,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SA-1017940","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43283261","pert_iname":"SA-101841","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","inchi_key":"IOKLDKVGVLLSQI-GPYNCYNASA-N","is_touchstone":0,"pubchem_cid":"44490224","NameAliasMer":"SA-101841","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60454961","pert_iname":"SA-102042","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O","inchi_key":"PWUGLEHJBFSKRW-RZDWVWPCSA-N","NameAliasMer":"SA-102042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66952385","pert_iname":"SA-102096","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C1=O","inchi_key":"GEPQSEIVCGMSGO-GJFGOQOUSA-N","is_touchstone":0,"pubchem_cid":"44483817","chembl_id":"CHEMBL1984778","molregno":1306069,"PubChem_ID":44483817,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SA-102096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16633354","pert_iname":"SA-102607","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)C(=O)Cc3ccccc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","inchi_key":"IEZOTXDZAGKSTL-PXFJVXAFSA-N","is_touchstone":0,"pubchem_cid":"44490257","NameAliasMer":"SA-102607","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71459980","pert_iname":"SA-102676","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@H](C)CCCCO[C@@H](CN(C)C(=O)CCCN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2","inchi_key":"QCLYTDNFGCCWFB-QTLXSIBASA-N","is_touchstone":0,"pubchem_cid":"44497655","NameAliasMer":"SA-102676","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23535251","pert_iname":"SA-102695","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cccs4)cc3C1=O","inchi_key":"HFWABMRXOKEYCK-PXFJVXAFSA-N","is_touchstone":0,"pubchem_cid":"44502756","NameAliasMer":"SA-102695","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55208094","pert_iname":"SA-102787","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","inchi_key":"CQAPGXQILCXECR-QUULSXEQSA-N","is_touchstone":0,"pubchem_cid":"44490269","NameAliasMer":"SA-102787","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98714523","pert_iname":"SA-103006","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cccs4)cc3C1=O","inchi_key":"MAFQTNOLKRXSIQ-YTNVWYNJSA-N","is_touchstone":0,"pubchem_cid":"44501814","NameAliasMer":"SA-103006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91579227","pert_iname":"SA-103013","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@@H](C)Oc4ccc(NS(=O)(=O)c5cccs5)cc4C1=O","inchi_key":"IELFLNMYHKZCGM-DOKVQHETSA-N","is_touchstone":0,"pubchem_cid":"44504326","NameAliasMer":"SA-103013","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02590376","pert_iname":"SA-103021","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cccs4)cc3C1=O","inchi_key":"NLNOREAGNASAOL-PXFJVXAFSA-N","is_touchstone":0,"pubchem_cid":"44494424","chembl_id":"CHEMBL3182585","molregno":1671876,"PubChem_ID":44494424,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SA-103021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70748405","pert_iname":"SA-103123","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O","inchi_key":"YRAOJEGTHQJVGH-RTAAPDIRSA-N","is_touchstone":0,"pubchem_cid":"44490857","NameAliasMer":"SA-103123","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70272514","pert_iname":"SA-103150","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O","inchi_key":"HJEAOCUSKKXBDN-RTAAPDIRSA-N","is_touchstone":0,"pubchem_cid":"44504533","NameAliasMer":"SA-103150","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A63583287","pert_iname":"SA-1447005","canonical_smiles":"COc1cc(C=CC(=O)N2C(CC=CC2=O)C2CCCCC2)cc(OC)c1OC","inchi_key":"JEMWIYVPLBOCIZ-OUKQBFOZSA-N","is_touchstone":0,"pubchem_cid":"73707394","NameAliasMer":"SA-1447005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48945537","pert_iname":"SA-1455791","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)CC[C@H]2N(C1)C(=O)c1cccnc1","inchi_key":"WTHWQCPYZWPYSX-YAOOYPAMSA-N","is_touchstone":0,"pubchem_cid":"54657742","NameAliasMer":"SA-1455791","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06650446","pert_iname":"SA-1455822","canonical_smiles":"CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1","inchi_key":"OSTXBBBXOSEBLK-TWMKSMIVSA-N","is_touchstone":0,"pubchem_cid":"54660187","NameAliasMer":"SA-1455822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16736749","pert_iname":"SA-1455884","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)N3CCc4ccccc4C3)CC[C@@H]2N(Cc2ccc(F)cc2)C1","inchi_key":"KNZMNGHBCOUWJQ-KEVKATSASA-N","is_touchstone":0,"pubchem_cid":"54659352","NameAliasMer":"SA-1455884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07104840","pert_iname":"SA-1455938","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@H]2N(C1)C(=O)c1ccccn1","inchi_key":"PBSPTXLCKNYIOO-JFRXWTBNSA-N","is_touchstone":0,"pubchem_cid":"54658744","NameAliasMer":"SA-1455938","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21572481","pert_iname":"SA-1456039","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)CC[C@H]2N(C1)C(=O)c1cccnc1","inchi_key":"WTHWQCPYZWPYSX-CWTOASCOSA-N","is_touchstone":0,"pubchem_cid":"54657741","NameAliasMer":"SA-1456039","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38763121","pert_iname":"SA-1456102","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C)O1)c1ccccc1","inchi_key":"NMDXYNYYBFJXDF-YCVVXREPSA-N","is_touchstone":0,"pubchem_cid":"54658205","NameAliasMer":"SA-1456102","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66638849","pert_iname":"SA-1456170","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@H]2N(C1)C(=O)c1cccnc1","inchi_key":"NQTUMADNUVHZQX-QPXUXIHVSA-N","is_touchstone":0,"pubchem_cid":"54658651","NameAliasMer":"SA-1456170","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68749296","pert_iname":"SA-1456195","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1","inchi_key":"JDHZCDHPHAWVKT-TWMKSMIVSA-N","is_touchstone":0,"pubchem_cid":"54657953","NameAliasMer":"SA-1456195","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43407019","pert_iname":"SA-1456220","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCc3ccc(cc3)-c3ccccc3)CC[C@H]2N(C1)C(=O)c1cccnc1","inchi_key":"YFVNJWJCKWNIAW-GCFVYEKYSA-N","is_touchstone":0,"pubchem_cid":"54659633","NameAliasMer":"SA-1456220","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99775299","pert_iname":"SA-1456227","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)CC[C@H]2N(C1)C(=O)c1ccc(F)cc1","inchi_key":"JNKWEQJKKHEMOT-GCFVYEKYSA-N","is_touchstone":0,"pubchem_cid":"54658669","NameAliasMer":"SA-1456227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12537676","pert_iname":"SA-1456305","canonical_smiles":"O[C@H]1COC[C@H]2O[C@H](CC(=O)NC3CCC3)CC[C@@H]2N(C1)C(=O)Cc1ccccc1","inchi_key":"QDPWMSHAXQVUAV-IVAOSVALSA-N","is_touchstone":0,"pubchem_cid":"54659373","NameAliasMer":"SA-1456305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26168764","pert_iname":"SA-1456352","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]2N(C1)C(=O)c1cccnc1","inchi_key":"FNQQCFRHHZKPJJ-HCXYKTFWSA-N","is_touchstone":0,"pubchem_cid":"54658965","NameAliasMer":"SA-1456352","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51583960","pert_iname":"SA-1456443","canonical_smiles":"O[C@@H]1CN[C@@H]2CC[C@@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)O[C@H]2COC1","inchi_key":"UTTUQCGEIXLGEI-MBDNFAEBSA-N","is_touchstone":0,"pubchem_cid":"54657678","NameAliasMer":"SA-1456443","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66577472","pert_iname":"SA-1456456","canonical_smiles":"O[C@H]1COC[C@H]2O[C@@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)CC[C@@H]2N(C1)C(=O)c1ccccc1F","inchi_key":"NLZWENHPOORBAO-ROEJJBDBSA-N","is_touchstone":0,"pubchem_cid":"54657718","NameAliasMer":"SA-1456456","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46587586","pert_iname":"SA-1456508","canonical_smiles":"CN1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@@H]12","inchi_key":"JDRFUATZRDBDCA-BARDWOONSA-N","is_touchstone":0,"pubchem_cid":"54657710","NameAliasMer":"SA-1456508","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16964495","pert_iname":"SA-1456570","canonical_smiles":"O[C@H]1COC[C@H]2O[C@@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)CC[C@@H]2N(C1)C(=O)c1cccnc1","inchi_key":"WTHWQCPYZWPYSX-JVYGEBFASA-N","is_touchstone":0,"pubchem_cid":"54657740","NameAliasMer":"SA-1456570","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39657507","pert_iname":"SA-1456576","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCc3cc(F)cc(F)c3)CC[C@H]2N(C1)C(=O)c1ccncc1","inchi_key":"DSRRCACAQBOFPT-MBDNFAEBSA-N","is_touchstone":0,"pubchem_cid":"54659991","NameAliasMer":"SA-1456576","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-A48323445","pert_iname":"salsoline","canonical_smiles":"COc1cc2C(C)NCCc2cc1O","inchi_key":"YTPRLBGPGZHUPD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"46695","chembl_id":"CHEMBL1532461","molregno":956345,"PubChem_ID":46695,"pref_name":"SALSOLINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"salsoline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99595596","pert_iname":"salsolinol","canonical_smiles":"C[C@@H]1NCCc2cc(O)c(O)cc12","inchi_key":"IBRKLUSXDYATLG-LURJTMIESA-N","is_touchstone":0,"pubchem_cid":"54456","chembl_id":"CHEMBL416732","molregno":23715,"PubChem_ID":54456,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"salsolinol","MOAclue":"Monoamine oxidase inhibitor; Tyrosine hydroxylase inhibitor","mergeMOA":"Monoamine oxidase inhibitor; Tyrosine hydroxylase inhibitor","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K03557653","pert_iname":"sappanone-a","canonical_smiles":"COc1ccc2C(=O)/C(=Cc3ccc(OC)c(OC)c3)/COc2c1","inchi_key":"YKRAQIAZPKGEIC-JYRVWZFOSA-N","is_touchstone":1,"pubchem_cid":"9817274","chembl_id":"CHEMBL249002","molregno":415717,"PubChem_ID":9817274,"pref_name":"SAPPANONE A","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"sappanone-a","MOAclue":"Tyrosinase inhibitor; Melanin inhibitor","mergeMOA":"Tyrosinase inhibitor; Melanin inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09963420","pert_iname":"saquinavir","canonical_smiles":"CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4","inchi_key":"QWAXKHKRTORLEM-UGJKXSETSA-N","is_touchstone":1,"pubchem_cid":"441243","chembl_id":"CHEMBL114","molregno":17169,"PubChem_ID":441243,"DrugBank_ID":"DB01232","pref_name":"SAQUINAVIR","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1995,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1994,"availability_type":1,"usan_stem":"-vir","usan_stem_definition":"antivirals: HIV protease inhibitors (saquinavir type)","indication_class":"Antiviral","withdrawn_flag":0,"mechanism_of_action":"Human immunodeficiency virus type 1 protease inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"saquinavir","MOAclue":"HIV protease inhibitor","mergeMOA":"HIV protease inhibitor; Human immunodeficiency virus type 1 protease inhibitor","t_gn_sym":"CYP3A4; CYP3A5","mergeTargets":"CYP3A4; CYP3A5","Ntar":2,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytochrome P450 - arranged by substrate type; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Xenobiotics"}
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{"pert_id":"BRD-K81847782","pert_iname":"scandenin","canonical_smiles":"COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c3oc(=O)c(c(O)c13)c4ccc(O)cc4","inchi_key":"AAKJUGSASOCUFQ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"634819","NameAliasMer":"scandenin","MOAclue":"Plant compound with antimicrobial activity","mergeMOA":"Plant compound with antimicrobial activity","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A92161634","pert_iname":"scopoline","canonical_smiles":"CN1[C@H]2CC3CC1C(O)C2O3","inchi_key":"MEGPURSNXMUDAE-LTHVNZCTSA-N","is_touchstone":1,"pubchem_cid":"261184","chembl_id":"CHEMBL1394721","molregno":818605,"PubChem_ID":261184,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"scopoline","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K99581804","pert_iname":"SD-6-035-A10","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"WIYHORLWMFSPCL-CBKFLQRHSA-N","is_touchstone":0,"pubchem_cid":"49843158","NameAliasMer":"SD-6-035-A10","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27239120","pert_iname":"SD-6-035-A11","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@H](C)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"WIYHORLWMFSPCL-PKWXPSSRSA-N","is_touchstone":0,"pubchem_cid":"49843318","NameAliasMer":"SD-6-035-A11","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94979678","pert_iname":"SD-6-035-A12","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@H](C)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"WIYHORLWMFSPCL-ZJKUCEDFSA-N","is_touchstone":0,"pubchem_cid":"46903876","chembl_id":"CHEMBL2132273","molregno":1404224,"PubChem_ID":46903876,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SD-6-035-A12","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98630904","pert_iname":"SD-6-035-A2","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"WIYHORLWMFSPCL-UBWFJNMSSA-N","is_touchstone":0,"pubchem_cid":"49842983","NameAliasMer":"SD-6-035-A2","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65366129","pert_iname":"SD-6-035-A3","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@H](C)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"WIYHORLWMFSPCL-PHSVBEEISA-N","is_touchstone":0,"pubchem_cid":"49843054","NameAliasMer":"SD-6-035-A3","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73371640","pert_iname":"SD-6-035-A4","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@H](C)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"WIYHORLWMFSPCL-WIZGYELTSA-N","is_touchstone":0,"pubchem_cid":"46925839","NameAliasMer":"SD-6-035-A4","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95517054","pert_iname":"SD-6-035-A6","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@H](C)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"WIYHORLWMFSPCL-JYWVQFHMSA-N","is_touchstone":0,"pubchem_cid":"46925828","NameAliasMer":"SD-6-035-A6","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45253154","pert_iname":"SD-6-035-A7","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"WIYHORLWMFSPCL-QJWQVSSASA-N","is_touchstone":0,"pubchem_cid":"44618204","NameAliasMer":"SD-6-035-A7","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40956802","pert_iname":"SD-6-035-A8","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"WIYHORLWMFSPCL-GPYNCYNASA-N","is_touchstone":0,"pubchem_cid":"44497649","NameAliasMer":"SD-6-035-A8","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02589376","pert_iname":"SD-6-035-A9","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@H](C)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"WIYHORLWMFSPCL-WLFCTYPLSA-N","is_touchstone":0,"pubchem_cid":"44620122","NameAliasMer":"SD-6-035-A9","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99380810","pert_iname":"SD-6-035-B1","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"WIYHORLWMFSPCL-UMLQYNHOSA-N","is_touchstone":0,"pubchem_cid":"44498186","NameAliasMer":"SD-6-035-B1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48703351","pert_iname":"SD-6-035-B2","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@H](C)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"WIYHORLWMFSPCL-FILQNJKGSA-N","is_touchstone":0,"pubchem_cid":"49843144","chembl_id":"CHEMBL2142935","molregno":1414886,"PubChem_ID":49843144,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SD-6-035-B2","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57200229","pert_iname":"SD-6-035-B3","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"WIYHORLWMFSPCL-FFBJJBDJSA-N","is_touchstone":0,"pubchem_cid":"44497312","NameAliasMer":"SD-6-035-B3","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66608846","pert_iname":"SD-6-035-B4","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc4ccc(cc4C1=O)N(C)C","inchi_key":"WIYHORLWMFSPCL-WLCCTRHUSA-N","is_touchstone":0,"pubchem_cid":"44502953","chembl_id":"CHEMBL2132018","molregno":1403969,"PubChem_ID":44502953,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SD-6-035-B4","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K03394322","pert_iname":"SD-8-006","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","inchi_key":"QYHFPUZBYVVXLB-CDLOMYRSSA-N","is_touchstone":0,"pubchem_cid":"44492086","NameAliasMer":"SD-8-006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15868788","pert_iname":"SDZ-205-557","canonical_smiles":"CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC","inchi_key":"FFNWMBDISAYHDC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5191","chembl_id":"CHEMBL287045","molregno":45979,"PubChem_ID":5191,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SDZ-205-557","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR3A; HTR3B; HTR4","mergeTargets":"HTR3A; HTR3B; HTR4","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A70083328","pert_iname":"secnidazole","canonical_smiles":"CC(O)Cn1c(C)ncc1[N+]([O-])=O","inchi_key":"KPQZUUQMTUIKBP-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"71815","chembl_id":"CHEMBL498847","molregno":497784,"PubChem_ID":71815,"DrugBank_ID":"DB12834","pref_name":"SECNIDAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2017,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2015,"availability_type":1,"usan_stem":"-nidazole","usan_stem_definition":"antiprotozoal substances (metronidazole type)","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Enters bacterial cell as an inactive prodrug where the nitro group is reduced by bacterial enzymes to radical anions. It is believed that these radical anions interfere with bacterial DNA synthesis","NameAliasMer":"secnidazole","MOAclue":"Acetylcholinesterase inhibitor; Microtubule inhibitor; Antiprotozoal","mergeMOA":"Acetylcholinesterase inhibitor; Microtubule inhibitor; Antiprotozoal; DNA inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A58564983","pert_iname":"selamectin","canonical_smiles":"CO[C@H]1CC(O[C@H]2[C@@H](C)C=CC=C3/CO[C@@H]4C(=N/O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](CC=C2/C)O[C@@]2(CC[C@H](C)[C@H](O2)C2CCCCC2)C5)[C@]34O)O[C@@H](C)C1O","inchi_key":"AFJYYKSVHJGXSN-XUCDQRGXSA-N","is_touchstone":1,"pubchem_cid":"9578507","chembl_id":"CHEMBL1908325","molregno":1248696,"PubChem_ID":9578507,"DrugBank_ID":"DB11459","pref_name":"SELAMECTIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1998,"usan_stem":"-ectin","usan_stem_definition":"antiparasitics (ivermectin type)","withdrawn_flag":0,"NameAliasMer":"selamectin","MOAclue":"Nematocide","mergeMOA":"Nematocide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07212038","pert_iname":"selinidin","canonical_smiles":"C/C=C(/C)C(=O)O[C@@H]1Cc2c(OC1(C)C)ccc3ccc(=O)oc23","inchi_key":"RRHCDWLSHIIIIT-NVWZYQMFSA-N","is_touchstone":1,"pubchem_cid":"668081","chembl_id":"CHEMBL457257","molregno":464796,"PubChem_ID":668081,"pref_name":"JATAMANSIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"selinidin","MOAclue":"Mast cell stabilizer","mergeMOA":"Mast cell stabilizer","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81957469","pert_iname":"semagacestat","canonical_smiles":"CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1c2ccccc2CCN(C)C1=O","inchi_key":"PKXWXXPNHIWQHW-MAZHCROVSA-N","NameAliasMer":"semagacestat","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38449220","pert_iname":"seneciphylline","canonical_smiles":"C/C=C1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32","inchi_key":"FCEVNJIUIMLVML-QPSVUOIXSA-N","is_touchstone":1,"pubchem_cid":"5281750","chembl_id":"CHEMBL523911","molregno":522762,"PubChem_ID":5281750,"pref_name":"SENECIPHYLLINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"seneciphylline","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05433219","pert_iname":"sericetin","canonical_smiles":"CC(=CCc1c2OC(C)(C)C=Cc2c(O)c3c(=O)c(O)c(oc13)c4ccccc4)C","inchi_key":"BPGVKIFGOXGHPB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4020240","chembl_id":"CHEMBL1495541","molregno":919425,"PubChem_ID":4020240,"pref_name":"SERICETIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"sericetin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08714182","pert_iname":"sericetin","canonical_smiles":"COc1c(oc2c(CC=C(C)C)c3OC(C)(C)C=Cc3c(OC)c2c1=O)c4ccccc4","inchi_key":"LSQXCBMBEAHLQO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4020240","chembl_id":"CHEMBL1495541","molregno":919425,"PubChem_ID":4020240,"pref_name":"SERICETIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"sericetin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A95939040","pert_iname":"sertaconazole","canonical_smiles":"Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1","inchi_key":"JLGKQTAYUIMGRK-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"65863","chembl_id":"CHEMBL1201196","molregno":675147,"PubChem_ID":65863,"DrugBank_ID":"DB01153","pref_name":"SERTACONAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2003,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-conazole","usan_stem_definition":"systemic antifungals (miconazole type)","withdrawn_flag":0,"NameAliasMer":"sertaconazole","MOAclue":"Sterol demethylase inhibitor","mergeMOA":"Sterol demethylase inhibitor","t_gn_sym":"CYP51A1","mergeTargets":"CYP51A1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Biological oxidations; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Metabolism; Metabolism of lipids; Metabolism of steroids; Nervous system development; Phase I - Functionalization of compounds; Regulation of cholesterol biosynthesis by SREBP (SREBF)"}
{"pert_id":"BRD-K67867734","pert_iname":"SEW-00445","canonical_smiles":"CCOC(=O)c1n[nH]c(=S)[nH]c1=O","inchi_key":"CVUZWTLCUJJDHG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2739070","NameAliasMer":"SEW-00445","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64440589","pert_iname":"SEW-05685","canonical_smiles":"Cc1oc(N)c(c1C)S(=O)(=O)/C(=C/c2cc(Cl)cc(Cl)c2)/C#N","inchi_key":"VXDZPPNEVUVXEP-WLRTZDKTSA-N","is_touchstone":0,"pubchem_cid":"5703601","NameAliasMer":"SEW-05685","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69577666","pert_iname":"SGC-0946","canonical_smiles":"CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12","inchi_key":"IQCKJUKAQJINMK-HUBRGWSESA-N","NameAliasMer":"SGC-0946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24821794","pert_iname":"SGC-CBP30","canonical_smiles":"COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N2CCOCC2)-c2c(C)noc2C)cc1Cl","inchi_key":"GEPYBHCJBORHCE-SFHVURJKSA-N","NameAliasMer":"SGC-CBP30","t_gn_sym":"CREBBP","mergeTargets":"CREBBP","Ntar":1,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Activation of the TFAP2 (AP-2) family of transcription factors; Attenuation phase; BMAL1:CLOCK,NPAS2 activates circadian gene expression; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; Cellular response to chemical stress; Cellular response to heat stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; Formation of the beta-catenin:TCF transactivating complex; Gene expression (Transcription); Generic Transcription Pathway; HATs acetylate histones; HSF1-dependent transactivation; Heme signaling; Immune System; Innate Immune System; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH3 Intracellular Domain Regulates Transcription; NOTCH4 Intracellular Domain Regulates Transcription; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; RNA Polymerase II Transcription; RORA activates gene expression; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX3 regulates NOTCH signaling; Regulation of FOXO transcriptional activity by acetylation; Regulation of beta-cell development; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of gene expression by Hypoxia-inducible Factor; Regulation of gene expression in late stage (branching morphogenesis) pancreatic bud precursor cells; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription cofactors; Signal Transduction; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by Nuclear Receptors; Signaling by WNT; TCF dependent signaling in response to WNT; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-A40807648","pert_iname":"SIB-1508Y","canonical_smiles":"CN1CCCC1c1cncc(c1)C#C","inchi_key":"NUPUDYKEEJNZRG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"133106","chembl_id":"CHEMBL111580","molregno":181426,"PubChem_ID":133106,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SIB-1508Y","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A79052425","pert_iname":"SIB-1553A","canonical_smiles":"CN1CCCC1CCSc1ccc(O)cc1","inchi_key":"NVZGJSVPOOILDI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5310968","chembl_id":"CHEMBL47850","molregno":68075,"PubChem_ID":5310968,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SIB-1553A","t_gn_sym":"CHRNB4","mergeTargets":"CHRNB4","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Immune System; Innate Immune System; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K80353138","pert_iname":"silibinin","canonical_smiles":"COc1cc(ccc1O)[C@H]1Oc2cc(ccc2O[C@@H]1CO)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O","inchi_key":"SEBFKMXJBCUCAI-HKTJVKLFSA-N","NameAliasMer":"silibinin","Ntar":0,"isLAD":true}
{"pert_id":"BRD-A83815268","pert_iname":"silibinin","canonical_smiles":"COc1cc(ccc1O)C2Oc3cc(ccc3OC2CO)C4Oc5cc(O)cc(O)c5C(=O)C4O","inchi_key":"SEBFKMXJBCUCAI-UHFFFAOYSA-N","NameAliasMer":"silibinin","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K84996949","pert_iname":"sinensetin","canonical_smiles":"COc1ccc(cc1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1","inchi_key":"LKMNXYDUQXAUCZ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"145659","chembl_id":"CHEMBL226507","molregno":379523,"PubChem_ID":145659,"pref_name":"SINENSETIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"sinensetin","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51333959","pert_iname":"siramesine","canonical_smiles":"Fc1ccc(cc1)-n1cc(CCCCN2CCC3(CC2)OCc2ccccc32)c2ccccc12","inchi_key":"XWAONOGAGZNUSF-UHFFFAOYSA-N","NameAliasMer":"siramesine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A39903068","pert_iname":"sisomicin","canonical_smiles":"CN[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](OC3OC(=CCC3N)CN)[C@@H]2O)OC[C@@]1(C)O","inchi_key":"URWAJWIAIPFPJE-ZOZJWRQMSA-N","is_touchstone":0,"pubchem_cid":"23789067","NameAliasMer":"sisomicin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63511615","pert_iname":"SJB-AF-2","canonical_smiles":"Clc1cccc(c1)C(=O)N1CCN(CC1)c1ccnc2cc(Cl)ccc12","inchi_key":"WLHWOEPDMHMNLY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1505784","chembl_id":"CHEMBL1822268","molregno":1172347,"PubChem_ID":1505784,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SJB-AF-2","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65111630","pert_iname":"SJB-shh-31","canonical_smiles":"Clc1ccc(CNC(=O)C[C@@H]2CC=CCCC(=O)O[C@@H](CNC2=O)c2ccccc2)cc1","inchi_key":"DRDSZZCLAHXSAE-BQIDRLATSA-N","is_touchstone":0,"pubchem_cid":"25109985","chembl_id":"CHEMBL473392","molregno":459332,"PubChem_ID":25109985,"pref_name":"ROBOTNIKININ","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SJB-shh-31","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62103095","pert_iname":"SKF-104078","canonical_smiles":"CN1CCc2c(Cl)ccc(OCC=C(C)C)c2CC1","inchi_key":"MBYSTKNEMJZSIK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"122295","chembl_id":"CHEMBL114166","molregno":190658,"PubChem_ID":122295,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SKF-104078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A04438777","pert_iname":"SKF-82958","canonical_smiles":"Oc1cc2C(CN(CC=C)CCc2c(Cl)c1O)c3ccccc3","inchi_key":"HJWHHQIVUHOBQN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1225","chembl_id":"CHEMBL35354","molregno":50187,"PubChem_ID":1225,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SKF-82958","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A52588987","pert_iname":"SKF-83566","canonical_smiles":"CN1CCc2cc(Br)c(O)cc2C(C1)c1ccccc1","inchi_key":"XFTVOHWWEQGXLS-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"1243","chembl_id":"CHEMBL324017","molregno":180725,"PubChem_ID":1243,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SKF-83566","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD1","mergeTargets":"DRD1","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A14969012","pert_iname":"SKF-83822","canonical_smiles":"Cc1cccc(c1)C2CN(CC=C)CCc3c(Cl)c(O)c(O)cc23","inchi_key":"HLNOXCRCYMOMLA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"10020353","chembl_id":"CHEMBL1196161","molregno":670111,"PubChem_ID":10020353,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SKF-83822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A04260165","pert_iname":"SKF-83959","canonical_smiles":"CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c3cccc(C)c3","inchi_key":"JXMYTVOBSFOHAF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"11957685","chembl_id":"CHEMBL520992","molregno":514511,"PubChem_ID":11957685,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SKF-83959","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96809896","pert_iname":"SKF-86002","canonical_smiles":"Fc1ccc(cc1)-c1nc2SCCn2c1-c1ccncc1","inchi_key":"YOELZIQOLWZLQC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5228","chembl_id":"CHEMBL313417","molregno":150202,"PubChem_ID":5228,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SKF-86002","MOAclue":"p38 MAPK inhibitor","mergeMOA":"p38 MAPK inhibitor","t_gn_sym":"ALOX5; MAPK14","mergeTargets":"ALOX5; MAPK14","Ntar":2,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Axon guidance; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DSCAM interactions; Developmental Biology; Disease; ERK/MAPK targets; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolism; Metabolism of RNA; Metabolism of lipids; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K25741894","pert_iname":"skimmianine","canonical_smiles":"COc1ccc2c(OC)c3ccoc3nc2c1OC","inchi_key":"SLSIBLKBHNKZTB-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6760","chembl_id":"CHEMBL21396","molregno":28014,"PubChem_ID":6760,"pref_name":"SKIMMIANINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"skimmianine","MOAclue":"Acetylcholinesterase inhibitor; Furoquinoline alkaloid","mergeMOA":"Acetylcholinesterase inhibitor; Furoquinoline alkaloid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29546239","pert_iname":"SNC-80","canonical_smiles":"CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(OC)c1","inchi_key":"KQWVAUSXZDRQPZ-UMTXDNHDSA-N","NameAliasMer":"SNC-80","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71281111","pert_iname":"SNX-2112","canonical_smiles":"CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1","inchi_key":"ZFVRYNYOPQZKDG-MQMHXKEQSA-N","NameAliasMer":"SNX-2112","t_gn_sym":"HSP90AB1","mergeTargets":"HSP90AB1","Ntar":1,"isLAD":false,"Target_pathway":"Aryl hydrocarbon receptor signalling; Attenuation phase; Autophagy; Axon guidance; Biological oxidations; Cell Cycle; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; ESR-mediated signaling; Estrogen-dependent gene expression; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Leishmania infection; Metabolism; Mitotic G2-G2/M phases; Nervous system development; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Phase I - Functionalization of compounds; Potential therapeutics for SARS; Purinergic signaling in leishmaniasis infection; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; Regulation of actin dynamics for phagocytic cup formation; SARS-CoV Infections; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The NLRP3 inflammasome; The role of GTSE1 in G2/M progression after G2 checkpoint; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin"}
{"pert_id":"BRD-K80043866","pert_iname":"sodium-gualenate","canonical_smiles":"CC(C)c1ccc(C)c2c(cc(C)c2c1)S(O)(=O)=O","inchi_key":"VIZXMHCBZLGUET-UHFFFAOYSA-N","NameAliasMer":"sodium-gualenate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61230716","pert_iname":"sodium-nitrite","canonical_smiles":"[O-][N+][O-]","inchi_key":"KYHRXPHIUFTLNH-UHFFFAOYSA-N","NameAliasMer":"sodium-nitrite","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70881766","pert_iname":"solanine","canonical_smiles":"C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)N9C[C@@H](C)CC[C@H]19","inchi_key":"ZGVSETXHNHBTRK-NILDQRQJSA-N","is_touchstone":1,"pubchem_cid":"9549171","chembl_id":"CHEMBL1392894","molregno":816778,"PubChem_ID":9549171,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"solanine","MOAclue":"Acetylcholinesterase inhibitor","mergeMOA":"Acetylcholinesterase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55892330","pert_iname":"sorbic-acid","canonical_smiles":"CC=CC=CC(O)=O","inchi_key":"WSWCOQWTEOXDQX-UHFFFAOYSA-N","NameAliasMer":"sorbic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07612980","pert_iname":"sparfloxacin","canonical_smiles":"C[C@H]1CN(C[C@@H](C)N1)c1c(F)c(N)c2c(c1F)n(cc(C(O)=O)c2=O)C1CC1","inchi_key":"DZZWHBIBMUVIIW-DTORHVGOSA-N","is_touchstone":0,"pubchem_cid":"60464","NameAliasMer":"sparfloxacin","t_gn_sym":"TOP2A","mergeTargets":"TOP2A","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-A26423207","pert_iname":"sparfloxacin","canonical_smiles":"CC1CN(C[C@H](C)N1)c1c(F)c(N)c2c(c1F)n(cc(C(O)=O)c2=O)C1CC1","inchi_key":"DZZWHBIBMUVIIW-IENPIDJESA-N","is_touchstone":0,"pubchem_cid":"60464","NameAliasMer":"sparfloxacin","t_gn_sym":"TOP2A","mergeTargets":"TOP2A","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K11905747","pert_iname":"spectinomycin","canonical_smiles":"CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O","inchi_key":"UNFWWIHTNXNPBV-WXKVUWSESA-N","is_touchstone":1,"pubchem_cid":"24747691","chembl_id":"CHEMBL1443447","molregno":867331,"PubChem_ID":24747691,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"spectinomycin","MOAclue":"Bacterial 30S ribosomal subunit inhibitor","mergeMOA":"Bacterial 30S ribosomal subunit inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40438880","pert_iname":"spermidine","canonical_smiles":"NCCCCNCCCN","inchi_key":"ATHGHQPFGPMSJY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"16219989","chembl_id":"CHEMBL1256356","molregno":705342,"PubChem_ID":16219989,"pref_name":"SPERMIDINE TRIHYDROCHLORIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"spermidine","t_gn_sym":"ACTA1; ACTA2; ACTC1; ADRB1; ADRB2; AMD1; AOC3; DHPS; DOHH; EIF5A; EIF5A2; ODC1; PAOX; SAT1; SAT2; SLC22A1; SMOX; SMS; SRM; TXNRD1; WIF1","mergeTargets":"ACTA1; ACTA2; ACTC1; ADRB1; ADRB2; AMD1; AOC3; DHPS; DOHH; EIF5A; EIF5A2; ODC1; PAOX; SAT1; SAT2; SLC22A1; SMOX; SMS; SRM; TXNRD1; WIF1","Ntar":21,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Abacavir transmembrane transport; Abacavir transport and metabolism; Adrenoceptors; Amine Oxidase reactions; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Biological oxidations; Cargo recognition for clathrin-mediated endocytosis; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Detoxification of Reactive Oxygen Species; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gene expression (Transcription); Generic Transcription Pathway; Hypusine synthesis from eIF5A-lysine; Infectious disease; Interconversion of nucleotide di- and triphosphates; Interconversion of polyamines; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of amino acids and derivatives; Metabolism of ingested H2SeO4 and H2SeO3 into H2Se; Metabolism of ingested MeSeO2H into MeSeH; Metabolism of lipids; Metabolism of nucleotides; Metabolism of polyamines; Metabolism of proteins; Muscle contraction; NOTCH4 Intracellular Domain Regulates Transcription; Na+/Cl- dependent neurotransmitter transporters; Negative regulation of TCF-dependent signaling by WNT ligand antagonists; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Organic cation transport; Organic cation/anion/zwitterion transport; PAOs oxidise polyamines to amines; PPARA activates gene expression; Peroxisomal protein import; Phase I - Functionalization of compounds; Post-translational protein modification; Protein localization; RHO GTPase cycle; RHOA GTPase cycle; RHOB GTPase cycle; RNA Polymerase II Transcription; Regulation of lipid metabolism by PPARalpha; Regulation of ornithine decarboxylase (ODC); SLC-mediated transmembrane transport; Selenoamino acid metabolism; Signal Transduction; Signaling by GPCR; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by WNT; Smooth Muscle Contraction; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Ub-specific processing proteases; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; Vesicle-mediated transport"}
{"pert_id":"BRD-K62959606","pert_iname":"sphingosine","canonical_smiles":"CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO","inchi_key":"WWUZIQQURGPMPG-KRWOKUGFSA-N","is_touchstone":1,"pubchem_cid":"5280335","chembl_id":"CHEMBL67166","molregno":107585,"PubChem_ID":5280335,"DrugBank_ID":"DB03203","pref_name":"SPHINGOSINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"sphingosine","MOAclue":"Ceramidase inhibitor","mergeMOA":"Ceramidase inhibitor","t_gn_sym":"ACER1; ACER2; ASAH1; ASAH2; ASAH2C; CERS1; CERS2; CERS3; CERS4; CERS5; CERS6; GALC; GBA; GLTP; LPIN1; LPIN2; LPIN3; PPAP2A; PPAP2B; PPAP2C; PSAP; PVR; SGPP1; SGPP2; SMPD1; SPHK1; SPHK2; TRPM3","mergeTargets":"ACER1; ACER2; ASAH1; ASAH2; ASAH2C; CERS1; CERS2; CERS3; CERS4; CERS5; CERS6; GALC; GBA; GLTP; LPIN1; LPIN2; LPIN3; PPAP2A; PPAP2B; PPAP2C; PSAP; PVR; SGPP1; SGPP2; SMPD1; SPHK1; SPHK2; TRPM3","Ntar":28,"isLAD":false,"Target_pathway":"Adaptive Immune System; Adherens junctions interactions; Association of TriC/CCT with target proteins during biosynthesis; Cell Cycle; Cell Cycle, Mitotic; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Chaperonin-mediated protein folding; Class A/1 (Rhodopsin-like receptors); Depolymerisation of the Nuclear Lamina; ESR-mediated signaling; Extra-nuclear estrogen signaling; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Glycosphingolipid metabolism; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Innate Immune System; Ion channel transport; M Phase; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitotic Prophase; Nectin/Necl  trans heterodimerization; Neutrophil degranulation; Nuclear Envelope Breakdown; Peptide ligand-binding receptors; Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet degranulation; Protein folding; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Sphingolipid de novo biosynthesis; Sphingolipid metabolism; Stimuli-sensing channels; Synthesis of PC; Synthesis of PE; TRP channels; Transport of small molecules; Triglyceride biosynthesis; Triglyceride metabolism; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K27710560","pert_iname":"splitomycin","canonical_smiles":"O=C1CCc2c(O1)ccc1ccccc21","inchi_key":"ISFPDBUKMJDAJH-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5269","chembl_id":"CHEMBL86537","molregno":143842,"PubChem_ID":5269,"pref_name":"SPLITOMICIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"splitomycin","MOAclue":"SIRT inhibitor","mergeMOA":"SIRT inhibitor","t_gn_sym":"SIRT1; SIRT2","mergeTargets":"SIRT1; SIRT2","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Epigenetic regulation of gene expression; FOXO-mediated transcription; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Initiation of Nuclear Envelope (NE) Reformation; M Phase; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Negative epigenetic regulation of rRNA expression; Nuclear Envelope (NE) Reassembly; RNA Polymerase II Transcription; Regulation of FOXO transcriptional activity by acetylation; Regulation of HSF1-mediated heat shock response; SIRT1 negatively regulates rRNA expression"}
{"pert_id":"BRD-K91243525","pert_iname":"SR-142948","canonical_smiles":"COc1cccc(OC)c1c2cc(nn2c3ccc(cc3C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC4(C5CC6CC(C5)CC4C6)C(=O)O","inchi_key":"LWULHXVBLMWCHO-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5311451","chembl_id":"CHEMBL3040381","molregno":1593192,"PubChem_ID":5311451,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SR-142948","MOAclue":"Neurotensin receptor antagonist","mergeMOA":"Neurotensin receptor antagonist","t_gn_sym":"NTSR1","mergeTargets":"NTSR1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K43002771","pert_iname":"SR-33805","canonical_smiles":"COc1ccc(CCN(C)CCCOc2ccc(cc2)S(=O)(=O)c2c(C(C)C)c3ccccc3n2C)cc1OC","inchi_key":"GCVFQRRBTCHIPK-UHFFFAOYSA-N","NameAliasMer":"SR-33805","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56287385","pert_iname":"ST-001903","canonical_smiles":"COC(=O)CCc1[nH]c2ccccc2c1Sc3ccccc3","inchi_key":"LZSQQWLNWAMWTO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"674282","NameAliasMer":"ST-001903","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A69439373","pert_iname":"ST-003833","canonical_smiles":"CN1CCN(CC(O)COCCC2(CC3CC4CC(C3)C2)C4)CC1","inchi_key":"DNEUNQHNKDREAR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2834356","NameAliasMer":"ST-003833","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42834456","pert_iname":"ST-012015","canonical_smiles":"CN(C)c1ccc(/C=C/2CSC(=S)NC2=O)cc1","inchi_key":"JJIHTWZCDRSIKT-JXMROGBWSA-N","is_touchstone":0,"pubchem_cid":"720272","NameAliasMer":"ST-012015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A98670841","pert_iname":"ST-012030","canonical_smiles":"CCC1(CCCN2CCC3(C4CC1)c5ccc(OC)c(O)c5N4C(=O)C)C23","inchi_key":"CITPXCNSMZMNIW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"632854","chembl_id":"CHEMBL1317059","molregno":740943,"PubChem_ID":632854,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ST-012030","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71322910","pert_iname":"ST-012525","canonical_smiles":"CCOC(=O)C1=C(CC2=C1CCCC2)NC(=S)Nc3ccccc3","inchi_key":"KTQLCJNJAWZAJD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"720932","NameAliasMer":"ST-012525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32502880","pert_iname":"ST-013960","canonical_smiles":"O=C(NCCOc1ccccc1c2ccccc2)c3ccco3","inchi_key":"XOWNJUKMTCPTEG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2300880","chembl_id":"CHEMBL1383686","molregno":807570,"PubChem_ID":2300880,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ST-013960","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31450967","pert_iname":"ST-014075","canonical_smiles":"CCN(CC)c1c(C#N)c(SCC(=O)c2cccs2)cc3CCCCc13","inchi_key":"OWUGRTFMDNGWSS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1258678","NameAliasMer":"ST-014075","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A03926027","pert_iname":"ST-014147","canonical_smiles":"NC1=C(C#N)C(c2ccc(Br)cc2)c3c(N1)c4ccccc4oc3=O","inchi_key":"KMBPMDRMEHVHTJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4207396","NameAliasMer":"ST-014147","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A03520402","pert_iname":"ST-014366","canonical_smiles":"CC(C)c1ccc(cc1)C2C3CN(C)CC=C3C(C#N)(C#N)C(=C2C#N)N","inchi_key":"RZZPFYJDTQFYDP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3156173","NameAliasMer":"ST-014366","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72192970","pert_iname":"ST-019365","canonical_smiles":"CC1=C(NC(=S)NC(=O)c2ccccc2)NCc3ccccc13","inchi_key":"PUBJFPLMXBDARU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"670967","NameAliasMer":"ST-019365","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A38275906","pert_iname":"ST-019366","canonical_smiles":"CCC(=O)NC1CC2C(OC1=O)c3cccc(C)c3NC2=O","inchi_key":"PLYNMYXRDBMNTN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4423427","NameAliasMer":"ST-019366","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A60256353","pert_iname":"ST-019386","canonical_smiles":"OC(=O)CC1N=Cc2ccccc12","inchi_key":"WYXBWPATBKEJBZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3780913","NameAliasMer":"ST-019386","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55498981","pert_iname":"ST-022313","canonical_smiles":"CCOC(=O)CCc1n[nH]c(=O)[nH]c1=O","inchi_key":"ZOQNOENAESEUEA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"728578","NameAliasMer":"ST-022313","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A09749088","pert_iname":"ST-023431","canonical_smiles":"C[C@]1(CCC[C@]2(C)[C@H]3CC(O)[C@](C)(C=C)C=C3CC[C@@H]12)C(=O)O","inchi_key":"UAXNLFQWKCSHGV-TXPIITFASA-N","is_touchstone":0,"pubchem_cid":"6732844","NameAliasMer":"ST-023431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A09186529","pert_iname":"ST-024029","canonical_smiles":"OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/c3ccccn3","inchi_key":"UIMTZSFVAUUJNX-CMDGGOBGSA-N","is_touchstone":0,"pubchem_cid":"5918561","NameAliasMer":"ST-024029","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42308740","pert_iname":"ST-056792","canonical_smiles":"Cc1nnc(Sc2cc(C)nc3ccccc23)s1","inchi_key":"FMVZKGYXMKDRSK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"755405","NameAliasMer":"ST-056792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80015639","pert_iname":"ST-057710","canonical_smiles":"Oc1ccc2oc(cc(=O)c2c1)-c1cccc(O)c1O","inchi_key":"WAOMPPQDRVQLSX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"688800","chembl_id":"CHEMBL1224322","molregno":690777,"PubChem_ID":688800,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ST-057710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58443469","pert_iname":"ST-059620","canonical_smiles":"Oc1ccc(cc1O)-c1cc(=O)c2ccc(O)c(O)c2o1","inchi_key":"ARYCMKPCDNHQCL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"688798","chembl_id":"CHEMBL222541","molregno":373674,"PubChem_ID":688798,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ST-059620","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73524797","pert_iname":"ST-1859","canonical_smiles":"Oc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12","inchi_key":"ZPANWZBSGMDWON-UHFFFAOYSA-N","NameAliasMer":"ST-1859","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A33325795","pert_iname":"ST-208960","canonical_smiles":"CC(C)CC(NCc1c(O)ccc2c(C)cc(=O)oc12)C(=O)O","inchi_key":"YPJLUCAXHFPZJD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5466054","chembl_id":"CHEMBL1988256","molregno":1309547,"PubChem_ID":5466054,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ST-208960","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01400178","pert_iname":"ST-209453","canonical_smiles":"Cc1c(OCC(=O)O)ccc2c(cc(=O)oc12)c3ccccc3","inchi_key":"WBGUFVKWKXBGGO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"679758","chembl_id":"CHEMBL1254105","molregno":703565,"PubChem_ID":679758,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ST-209453","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14444135","pert_iname":"ST-4028268","canonical_smiles":"CCc1c(C)[nH]c(=S)c(C#N)c1C","inchi_key":"IMLGWNWCXQYTLB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"658169","chembl_id":"CHEMBL1459617","molregno":883501,"PubChem_ID":658169,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ST-4028268","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99515112","pert_iname":"ST-4029010","canonical_smiles":"CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Nc2nncs2","inchi_key":"ZILKGLDSYYFWJP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"691868","chembl_id":"CHEMBL1333045","molregno":756929,"PubChem_ID":691868,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ST-4029010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43739430","pert_iname":"ST-4029487","canonical_smiles":"Oc1ccc(Br)cc1/C=N/c2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2","inchi_key":"FDSLGRRNMPJGLN-WYMPLXKRSA-N","is_touchstone":0,"pubchem_cid":"6505020","NameAliasMer":"ST-4029487","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16798053","pert_iname":"ST-4029573","canonical_smiles":"O=C/1NC(=S)N(C(=O)C1=Cc2c[nH]c3ccccc23)c4cccc5ccccc45","inchi_key":"GNMYBBZJYXAFKU-LDADJPATSA-N","is_touchstone":0,"pubchem_cid":"5286565","NameAliasMer":"ST-4029573","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67364256","pert_iname":"ST-4029655","canonical_smiles":"O=C(NCc1cccnc1)c2cc3ccccc3oc2=O","inchi_key":"GXRWFQXJMISBIT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"691928","chembl_id":"CHEMBL1499065","molregno":922949,"PubChem_ID":691928,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ST-4029655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A25852922","pert_iname":"ST-4034902","canonical_smiles":"COC(=O)C1=C(N)N(C2=C(C1c3ccccc3)C(=O)CCC2)c4cccc(c4)C(F)(F)F","inchi_key":"UFURXKHEKMHLRH-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4221587","NameAliasMer":"ST-4034902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95673870","pert_iname":"ST-4034917","canonical_smiles":"OCCn/1c(csc1=N/c2ccccc2)c3cccc(c3)N4C(=O)c5ccccc5C4=O","inchi_key":"ZKSUMYPXOAKUCJ-QPLCGJKRSA-N","is_touchstone":0,"pubchem_cid":"1201964","NameAliasMer":"ST-4034917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41227865","pert_iname":"ST-4039884","canonical_smiles":"Sc1nnc2c3ccccc3n(Cc4ccccc4)c2n1","inchi_key":"CMWAFGJNLNZSMR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"695347","NameAliasMer":"ST-4039884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47622659","pert_iname":"ST-4042556","canonical_smiles":"Clc1cc(NC2CCCCC2)c3C(=O)c4ccccc4-c5onc1c53","inchi_key":"NAZTWGOQPYAEMF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1049140","NameAliasMer":"ST-4042556","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18587499","pert_iname":"ST-4049616","canonical_smiles":"CCOC(=O)C1(CCN(Cc2cccc(c2)C(=O)O)CC1)c3ccccc3","inchi_key":"TVRJZAMNPMXVJJ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6602526","NameAliasMer":"ST-4049616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46062088","pert_iname":"ST-4062971","canonical_smiles":"On1[n+](c(C#N)c2ccc(cc12)[N+]([O-])=O)-c1ccccc1","inchi_key":"AZMVVBDUDPIZOY-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"49835860","NameAliasMer":"ST-4062971","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82395301","pert_iname":"ST-4066738","canonical_smiles":"COc1cc(NC(=O)c2cc3ccccc3cc2OCC(=O)NC(C)(C)C)c(OC)cc1Cl","inchi_key":"LMACUXBVERHZIR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1043828","NameAliasMer":"ST-4066738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19049172","pert_iname":"ST-4070043","canonical_smiles":"Cc1cccc(C)c1NC(=O)C2(CCCC2)N(Cc3ccccc3)C(=O)c4ccc(cc4)n5cnnn5","inchi_key":"DJGUEMVDYQMOLS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3917094","NameAliasMer":"ST-4070043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30545681","pert_iname":"ST-4070169","canonical_smiles":"O=C1CCCC(=O)C1C(C#Cc2ccccc2)C3C(=O)CCCC3=O","inchi_key":"FOSKRCKJJPKJBP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"706244","chembl_id":"CHEMBL1501898","molregno":925782,"PubChem_ID":706244,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ST-4070169","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38910949","pert_iname":"ST-4075437","canonical_smiles":"O=C(Nc1ccccc1)c2cccc(c2)S(=O)(=O)NCCC3(CC4CC5CC(C4)C3)C5","inchi_key":"RVOGIHDWXHIJKV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"3455588","NameAliasMer":"ST-4075437","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51476772","pert_iname":"ST-638","canonical_smiles":"CCOc1cc(/C=C(/C#N)C(=O)N)cc(CSc2ccccc2)c1O","inchi_key":"YKLMGKWXBLSKPK-ZSOIEALJSA-N","is_touchstone":1,"pubchem_cid":"5941457","chembl_id":"CHEMBL485070","molregno":484815,"PubChem_ID":5941457,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ST-638","MOAclue":"Tyrosine kinase inhibitor","mergeMOA":"Tyrosine kinase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18905250","pert_iname":"ST-91","canonical_smiles":"CCc1cccc(CC)c1N=C1NCCN1","inchi_key":"IALHTUPVRAQZFI-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"20864","chembl_id":"CHEMBL301717","molregno":78399,"PubChem_ID":20864,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ST-91","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79199004","pert_iname":"stanozolol","canonical_smiles":"C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)[C@@H]3CC[C@]12C","inchi_key":"LKAJKIOFIWVMDJ-XJKGWNRQSA-N","is_touchstone":0,"pubchem_cid":"73707524","NameAliasMer":"stanozolol","t_gn_sym":"PLAT; PLG; SERPING1; SHBG","mergeTargets":"PLAT; PLG; SERPING1; SHBG","Ntar":4,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Complement cascade; Defective SERPING1 causes hereditary angioedema; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Degradation of the extracellular matrix; Disease; Diseases of hemostasis; Dissolution of Fibrin Clot; Extracellular matrix organization; Formation of Fibrin Clot (Clotting Cascade); Hemostasis; Immune System; Innate Immune System; Intrinsic Pathway of Fibrin Clot Formation; Metabolism of proteins; Platelet activation, signaling and aggregation; Platelet degranulation; Regulation of Complement cascade; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K46791647","pert_iname":"stanozolol","canonical_smiles":"C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"LKAJKIOFIWVMDJ-IYRCEVNGSA-N","is_touchstone":0,"pubchem_cid":"73707524","NameAliasMer":"stanozolol","t_gn_sym":"PLAT; PLG; SERPING1; SHBG","mergeTargets":"PLAT; PLG; SERPING1; SHBG","Ntar":4,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Complement cascade; Defective SERPING1 causes hereditary angioedema; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Degradation of the extracellular matrix; Disease; Diseases of hemostasis; Dissolution of Fibrin Clot; Extracellular matrix organization; Formation of Fibrin Clot (Clotting Cascade); Hemostasis; Immune System; Innate Immune System; Intrinsic Pathway of Fibrin Clot Formation; Metabolism of proteins; Platelet activation, signaling and aggregation; Platelet degranulation; Regulation of Complement cascade; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K93880783","pert_iname":"stavudine","canonical_smiles":"Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O","inchi_key":"XNKLLVCARDGLGL-JGVFFNPUSA-N","is_touchstone":1,"pubchem_cid":"18283","chembl_id":"CHEMBL991","molregno":107119,"PubChem_ID":18283,"DrugBank_ID":"DB00649","pref_name":"STAVUDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1994,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1991,"availability_type":1,"usan_stem":"-vudine","usan_stem_definition":"antineoplastics,antivirals (zidovudine group) (exception: edoxudine)","indication_class":"Antiviral","withdrawn_flag":0,"mechanism_of_action":"Human immunodeficiency virus type 1 reverse transcriptase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"stavudine","MOAclue":"DNA directed DNA polymerase inhibitor; Reverse transcriptase inhibitor","mergeMOA":"DNA directed DNA polymerase inhibitor; Reverse transcriptase inhibitor; Human immunodeficiency virus type 1 reverse transcriptase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85479953","pert_iname":"STF-62247","canonical_smiles":"Cc1cccc(Nc2nc(cs2)-c2ccncc2)c1","inchi_key":"KATNUHQNJGNLPW-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"704473","chembl_id":"CHEMBL565269","molregno":574265,"PubChem_ID":704473,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"STF-62247","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A13195221","pert_iname":"STK-064652","canonical_smiles":"CCN(CC)c1ccc(cc1)C2Nc3ccccc3NC4=C2C(=O)CC(C4)c5ccccc5","inchi_key":"AGQNVTZMIXEHKC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2878746","chembl_id":"CHEMBL1448782","molregno":872666,"PubChem_ID":2878746,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"STK-064652","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A89352139","pert_iname":"STK-111867","canonical_smiles":"O=C1C2CC=CCC2C(=O)N1c1nc(n[nH]1)-c1ccccc1","inchi_key":"MIQGMTKINBACMG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2946732","chembl_id":"CHEMBL1449379","molregno":873263,"PubChem_ID":2946732,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"STK-111867","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68535470","pert_iname":"STK-222600","canonical_smiles":"Clc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccn1","inchi_key":"HJVFVAZFMFYABI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"870371","chembl_id":"CHEMBL1822283","molregno":1172362,"PubChem_ID":870371,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"STK-222600","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81142122","pert_iname":"STK-249718","canonical_smiles":"Cn1nc(nc2c(=O)n(C)c(=O)nc12)c3ccccn3","inchi_key":"HDXJYJIPXWVRSM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"906542","chembl_id":"CHEMBL1463659","molregno":887543,"PubChem_ID":906542,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"STK-249718","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80622725","pert_iname":"STK-397047","canonical_smiles":"Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1","inchi_key":"CPXHNWKHOFNPDO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"460747","chembl_id":"CHEMBL601757","molregno":587394,"PubChem_ID":460747,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"STK-397047","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19146323","pert_iname":"STK-661558","canonical_smiles":"Clc1ccc2c(ccnc2c1)N1CCN(CC1)C(=O)c1ccc(Cl)c(Cl)c1","inchi_key":"AOIWSYFLKMQHLZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1505783","chembl_id":"CHEMBL1822270","molregno":1172349,"PubChem_ID":1505783,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"STK-661558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A55142378","pert_iname":"STK-674938","canonical_smiles":"O=C1C2CC=CCC2C(=O)N1C3CC(=O)C4OCC3O4","inchi_key":"WPWKPJTVPOJIJC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4423767","NameAliasMer":"STK-674938","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65389993","pert_iname":"STK-721917","canonical_smiles":"C1CCc2ncc(c3ccc(cc3)c4ccccc4)n2CC1","inchi_key":"YJAKNSVSOFNUEU-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"1548076","chembl_id":"CHEMBL1324988","molregno":748872,"PubChem_ID":1548076,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"STK-721917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34411947","pert_iname":"streptozotocin","canonical_smiles":"CN([N+][O-])C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O","inchi_key":"ZSJLQEPLLKMAKR-GKHCUFPYSA-N","is_touchstone":0,"pubchem_cid":"73707368","NameAliasMer":"streptozotocin","MOAclue":"DNA alkylating agent","mergeMOA":"DNA alkylating agent","t_gn_sym":"ACMSD; CAT; G6PC; IGF1; IGF2; IGFBP1; IGFBP2; LPL; MGEA5; MGMT; OGT; PRKCB; SLC2A1; SLC2A2; SLC2A4; SORD; UCP3","mergeTargets":"ACMSD; CAT; G6PC; IGF1; IGF2; IGFBP1; IGFBP2; LPL; MGEA5; MGMT; OGT; PRKCB; SLC2A1; SLC2A2; SLC2A4; SORD; UCP3","Ntar":17,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Activation of NF-kappaB in B cells; Adaptive Immune System; Assembly of active LPL and LIPC lipase complexes; Beta-catenin independent WNT signaling; Cell Cycle; Cell Cycle, Mitotic; Cellular hexose transport; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Chylomicron remodeling; DNA Damage Reversal; DNA Repair; Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1); Defective SLC2A2 causes Fanconi-Bickel syndrome (FBS); Depolymerisation of the Nuclear Lamina; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Digestion and absorption; Disease; Disinhibition of SNARE formation; Disorders of transmembrane transporters; Downstream signaling events of B Cell Receptor (BCR); FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formation of xylulose-5-phosphate; Fructose biosynthesis; Fructose metabolism; G alpha (z) signalling events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HATs acetylate histones; Hemostasis; IGF1R signaling cascade; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin-like Growth Factor-2 mRNA Binding Proteins (IGF2BPs/IMPs/VICKZs) bind RNA; Integration of energy metabolism; Intestinal absorption; Intestinal hexose absorption; Lactose synthesis; M Phase; MGMT-mediated DNA damage reversal; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial Uncoupling; Mitotic Prophase; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Envelope Breakdown; PCP/CE pathway; PERK regulates gene expression; Peptide hormone metabolism; Peroxisomal protein import; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; Protein localization; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; Regulated Necrosis; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of necroptotic cell death; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SHC-related events triggered by IGF1R; SLC transporter disorders; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Synthesis, secretion, and deacylation of Ghrelin; The citric acid (TCA) cycle and respiratory electron transport; The fatty acid cycling model; The proton buffering model; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional regulation by RUNX1; Transcriptional regulation of white adipocyte differentiation; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of small molecules; Tryptophan catabolism; UCH proteinases; Unfolded Protein Response (UPR); VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; Visual phototransduction; Vitamin C (ascorbate) metabolism; WNT5A-dependent internalization of FZD4"}
{"pert_id":"BRD-A25576662","pert_iname":"streptozotocin","canonical_smiles":"CN([N+][O-])C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O","inchi_key":"ZSJLQEPLLKMAKR-YDEIVXIUSA-N","is_touchstone":0,"pubchem_cid":"73707368","NameAliasMer":"streptozotocin","MOAclue":"DNA alkylating agent","mergeMOA":"DNA alkylating agent","t_gn_sym":"ACMSD; CAT; G6PC; IGF1; IGF2; IGFBP1; IGFBP2; LPL; MGEA5; MGMT; OGT; PRKCB; SLC2A1; SLC2A2; SLC2A4; SORD; UCP3","mergeTargets":"ACMSD; CAT; G6PC; IGF1; IGF2; IGFBP1; IGFBP2; LPL; MGEA5; MGMT; OGT; PRKCB; SLC2A1; SLC2A2; SLC2A4; SORD; UCP3","Ntar":17,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Activation of NF-kappaB in B cells; Adaptive Immune System; Assembly of active LPL and LIPC lipase complexes; Beta-catenin independent WNT signaling; Cell Cycle; Cell Cycle, Mitotic; Cellular hexose transport; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Chylomicron remodeling; DNA Damage Reversal; DNA Repair; Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1); Defective SLC2A2 causes Fanconi-Bickel syndrome (FBS); Depolymerisation of the Nuclear Lamina; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Digestion and absorption; Disease; Disinhibition of SNARE formation; Disorders of transmembrane transporters; Downstream signaling events of B Cell Receptor (BCR); FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formation of xylulose-5-phosphate; Fructose biosynthesis; Fructose metabolism; G alpha (z) signalling events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HATs acetylate histones; Hemostasis; IGF1R signaling cascade; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin-like Growth Factor-2 mRNA Binding Proteins (IGF2BPs/IMPs/VICKZs) bind RNA; Integration of energy metabolism; Intestinal absorption; Intestinal hexose absorption; Lactose synthesis; M Phase; MGMT-mediated DNA damage reversal; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial Uncoupling; Mitotic Prophase; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Envelope Breakdown; PCP/CE pathway; PERK regulates gene expression; Peptide hormone metabolism; Peroxisomal protein import; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; Protein localization; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; Regulated Necrosis; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of necroptotic cell death; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SHC-related events triggered by IGF1R; SLC transporter disorders; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Synthesis, secretion, and deacylation of Ghrelin; The citric acid (TCA) cycle and respiratory electron transport; The fatty acid cycling model; The proton buffering model; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional regulation by RUNX1; Transcriptional regulation of white adipocyte differentiation; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of small molecules; Tryptophan catabolism; UCH proteinases; Unfolded Protein Response (UPR); VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; Visual phototransduction; Vitamin C (ascorbate) metabolism; WNT5A-dependent internalization of FZD4"}
{"pert_id":"BRD-A12832192","pert_iname":"streptozotocin","canonical_smiles":"CN([N+][O-])C(=O)NC1C(O)OC(CO)C(O)C1O","inchi_key":"ZSJLQEPLLKMAKR-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707368","NameAliasMer":"streptozotocin","MOAclue":"DNA alkylating agent","mergeMOA":"DNA alkylating agent","t_gn_sym":"ACMSD; CAT; G6PC; IGF1; IGF2; IGFBP1; IGFBP2; LPL; MGEA5; MGMT; OGT; PRKCB; SLC2A1; SLC2A2; SLC2A4; SORD; UCP3","mergeTargets":"ACMSD; CAT; G6PC; IGF1; IGF2; IGFBP1; IGFBP2; LPL; MGEA5; MGMT; OGT; PRKCB; SLC2A1; SLC2A2; SLC2A4; SORD; UCP3","Ntar":17,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Activation of NF-kappaB in B cells; Adaptive Immune System; Assembly of active LPL and LIPC lipase complexes; Beta-catenin independent WNT signaling; Cell Cycle; Cell Cycle, Mitotic; Cellular hexose transport; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Chylomicron remodeling; DNA Damage Reversal; DNA Repair; Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1); Defective SLC2A2 causes Fanconi-Bickel syndrome (FBS); Depolymerisation of the Nuclear Lamina; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Digestion and absorption; Disease; Disinhibition of SNARE formation; Disorders of transmembrane transporters; Downstream signaling events of B Cell Receptor (BCR); FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formation of xylulose-5-phosphate; Fructose biosynthesis; Fructose metabolism; G alpha (z) signalling events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HATs acetylate histones; Hemostasis; IGF1R signaling cascade; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin-like Growth Factor-2 mRNA Binding Proteins (IGF2BPs/IMPs/VICKZs) bind RNA; Integration of energy metabolism; Intestinal absorption; Intestinal hexose absorption; Lactose synthesis; M Phase; MGMT-mediated DNA damage reversal; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial Uncoupling; Mitotic Prophase; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Envelope Breakdown; PCP/CE pathway; PERK regulates gene expression; Peptide hormone metabolism; Peroxisomal protein import; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; Protein localization; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; Regulated Necrosis; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of necroptotic cell death; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SHC-related events triggered by IGF1R; SLC transporter disorders; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Synthesis, secretion, and deacylation of Ghrelin; The citric acid (TCA) cycle and respiratory electron transport; The fatty acid cycling model; The proton buffering model; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional regulation by RUNX1; Transcriptional regulation of white adipocyte differentiation; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of small molecules; Tryptophan catabolism; UCH proteinases; Unfolded Protein Response (UPR); VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; Visual phototransduction; Vitamin C (ascorbate) metabolism; WNT5A-dependent internalization of FZD4"}
{"pert_id":"BRD-K75911534","pert_iname":"SU-014813","canonical_smiles":"Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1","inchi_key":"CTNPALGJUAXMMC-HKJBKDEOSA-N","NameAliasMer":"SU-014813","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45497762","pert_iname":"succinylcholine-chloride","canonical_smiles":"C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C","inchi_key":"AXOIZCJOOAYSMI-UHFFFAOYSA-N","NameAliasMer":"succinylcholine-chloride","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44133266","pert_iname":"sulbactam","canonical_smiles":"CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O","inchi_key":"FKENQMMABCRJMK-RITPCOANSA-N","is_touchstone":0,"pubchem_cid":"130313","chembl_id":"CHEMBL403","molregno":194,"PubChem_ID":130313,"DrugBank_ID":"DB09324","pref_name":"SULBACTAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1986,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1980,"availability_type":1,"usan_stem":"-bactam","usan_stem_definition":"beta-lactamase inhibitors","indication_class":"Inhibitor (beta-lactamase); Synergist (penicillin/cephalosporin),Synergist (penicillin/cephalosporin); Inhibitor (beta-lactamase)","withdrawn_flag":0,"NameAliasMer":"sulbactam","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85679373","pert_iname":"sulbactam","canonical_smiles":"CC1(C)[C@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O","inchi_key":"FKENQMMABCRJMK-PHDIDXHHSA-N","is_touchstone":0,"pubchem_cid":"130313","chembl_id":"CHEMBL403","molregno":194,"PubChem_ID":130313,"DrugBank_ID":"DB09324","pref_name":"SULBACTAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1986,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1980,"availability_type":1,"usan_stem":"-bactam","usan_stem_definition":"beta-lactamase inhibitors","indication_class":"Inhibitor (beta-lactamase); Synergist (penicillin/cephalosporin),Synergist (penicillin/cephalosporin); Inhibitor (beta-lactamase)","withdrawn_flag":0,"NameAliasMer":"sulbactam","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12539416","pert_iname":"sulbutiamine","canonical_smiles":"CC(C)C(=O)OCCC(SSC(CCOC(=O)C(C)C)=C(/C)N(Cc1cnc(C)nc1N)C=O)=C(C)N(Cc1cnc(C)nc1N)C=O","inchi_key":"CKHJPWQVLKHBIH-GPAWKIAZSA-N","NameAliasMer":"sulbutiamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A70649075","pert_iname":"sulconazole","canonical_smiles":"Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1","inchi_key":"AFNXATANNDIXLG-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"65495","chembl_id":"CHEMBL1200348","molregno":674299,"PubChem_ID":65495,"pref_name":"SULCONAZOLE NITRATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1985,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1977,"availability_type":1,"usan_stem":"-conazole","usan_stem_definition":"systemic antifungals (miconazole type)","indication_class":"Antifungal","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 51 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"sulconazole","MOAclue":"Sterol demethylase inhibitor","mergeMOA":"Sterol demethylase inhibitor; Cytochrome P450 51 inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59983611","pert_iname":"sulfabenzamide","canonical_smiles":"Nc1ccc(cc1)S(=O)(=O)NC(=O)c1ccccc1","inchi_key":"PBCZLFBEBARBBI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5319","chembl_id":"CHEMBL1243","molregno":233590,"PubChem_ID":5319,"DrugBank_ID":"DB09355","pref_name":"SULFABENZAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1945,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1971,"availability_type":0,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"sulfabenzamide","mergeMOA":"Unknown","t_gn_sym":"PPIF","mergeTargets":"PPIF","Ntar":1,"isLAD":false}
{"pert_id":"BRD-K21520694","pert_iname":"sulfacetamide","canonical_smiles":"CC(=O)NS(=O)(=O)c1ccc(N)cc1","inchi_key":"SKIVFJLNDNKQPD-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5320","chembl_id":"CHEMBL455","molregno":2525,"PubChem_ID":5320,"DrugBank_ID":"DB00634","pref_name":"SULFACETAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1945,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Bacterial dihydropteroate synthase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Broad spectrum","NameAliasMer":"sulfacetamide","MOAclue":"PABA antagonist","mergeMOA":"PABA antagonist; Bacterial dihydropteroate synthase inhibitor","t_gn_sym":"MPI; NAT1","mergeTargets":"MPI; NAT1","Ntar":2,"isLAD":false,"Target_pathway":"Acetylation; Asparagine N-linked glycosylation; Biological oxidations; Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; Defective MPI causes MPI-CDG (CDG-1b); Disease; Diseases associated with glycosylation precursor biosynthesis; Diseases of glycosylation; Diseases of metabolism; Metabolism; Metabolism of proteins; Phase II - Conjugation of compounds; Post-translational protein modification; Synthesis of GDP-mannose; Synthesis of substrates in N-glycan biosythesis"}
{"pert_id":"BRD-K32021043","pert_iname":"sulfachlorpyridazine","canonical_smiles":"Nc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)nn1","inchi_key":"XOXHILFPRYWFOD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6634","chembl_id":"CHEMBL1443577","molregno":867461,"PubChem_ID":6634,"DrugBank_ID":"DB11461","pref_name":"SULFACHLORPYRIDAZINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","indication_class":"Antibacterial (veterinary)","withdrawn_flag":0,"NameAliasMer":"sulfachlorpyridazine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32273377","pert_iname":"sulfadiazine","canonical_smiles":"Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1","inchi_key":"SEEPANYCNGTZFQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5215","chembl_id":"CHEMBL439","molregno":2131,"PubChem_ID":5215,"DrugBank_ID":"DB00359","pref_name":"SULFADIAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1941,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":1,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","indication_class":"Anti-Infective, Topical,Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Bacterial dihydropteroate synthase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Broad spectrum","NameAliasMer":"sulfadiazine","mergeMOA":"Bacterial dihydropteroate synthase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55250441","pert_iname":"sulfadoxine","canonical_smiles":"COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC","inchi_key":"PJSFRIWCGOHTNF-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"17134","chembl_id":"CHEMBL1539","molregno":430546,"PubChem_ID":17134,"DrugBank_ID":"DB01299","pref_name":"SULFADOXINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1968,"availability_type":0,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Dihydropteroate synthetase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"sulfadoxine","mergeMOA":"Dihydropteroate synthetase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50859149","pert_iname":"sulfafurazole","canonical_smiles":"Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C","inchi_key":"NHUHCSRWZMLRLA-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5344","chembl_id":"CHEMBL453","molregno":2484,"PubChem_ID":5344,"DrugBank_ID":"DB00263","pref_name":"SULFISOXAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1971,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"availability_type":0,"indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Bacterial dihydropteroate synthase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Broad spectrum","NameAliasMer":"sulfafurazole","MOAclue":"Bacterial antifolate","mergeMOA":"Bacterial antifolate; Bacterial dihydropteroate synthase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45086103","pert_iname":"sulfaguanidine","canonical_smiles":"NC(=N)NS(=O)(=O)c1ccc(N)cc1","inchi_key":"BRBKOPJOKNSWSG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5324","chembl_id":"CHEMBL338802","molregno":204090,"PubChem_ID":5324,"DrugBank_ID":"DB13726","pref_name":"SULFAGUANIDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","withdrawn_flag":0,"NameAliasMer":"sulfaguanidine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93524252","pert_iname":"sulfamerazine","canonical_smiles":"Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1","inchi_key":"QPPBRPIAZZHUNT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5325","chembl_id":"CHEMBL438","molregno":2130,"PubChem_ID":5325,"DrugBank_ID":"DB01581","pref_name":"SULFAMERAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Bacterial dihydropteroate synthase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Broad spectrum","NameAliasMer":"sulfamerazine","mergeMOA":"Bacterial dihydropteroate synthase inhibitor","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K31682896","pert_iname":"sulfamethizole","canonical_smiles":"Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1","inchi_key":"VACCAVUAMIDAGB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5328","chembl_id":"CHEMBL1191","molregno":204115,"PubChem_ID":5328,"DrugBank_ID":"DB00576","pref_name":"SULFAMETHIZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1953,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Bacterial dihydropteroate synthase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Broad spectrum","NameAliasMer":"sulfamethizole","mergeMOA":"Bacterial dihydropteroate synthase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28494619","pert_iname":"sulfamethoxazole","canonical_smiles":"Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1","inchi_key":"JLKIGFTWXXRPMT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5329","chembl_id":"CHEMBL443","molregno":2247,"PubChem_ID":5329,"DrugBank_ID":"DB01015","pref_name":"SULFAMETHOXAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1973,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Bacterial dihydropteroate synthase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Broad spectrum","NameAliasMer":"sulfamethoxazole","mergeMOA":"Bacterial dihydropteroate synthase inhibitor","t_gn_sym":"CYP2C9","mergeTargets":"CYP2C9","Ntar":1,"isLAD":true,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K00938507","pert_iname":"sulfamethoxypyridazine","canonical_smiles":"COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1","inchi_key":"VLYWMPOKSSWJAL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5330","chembl_id":"CHEMBL268869","molregno":2516,"PubChem_ID":5330,"DrugBank_ID":"DB13773","pref_name":"SULFAMETHOXYPYRIDAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","withdrawn_flag":1,"mechanism_of_action":"Bacterial dihydropteroate synthase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"It acts as competitive inhibitor of dihydropteroate synthase, an enzyme that uses PABA as a substrate for the synthesis of folic acid.","NameAliasMer":"sulfamethoxypyridazine","mergeMOA":"Bacterial dihydropteroate synthase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17205817","pert_iname":"sulfametopyrazine","canonical_smiles":"COc1nccnc1NS(=O)(=O)c1ccc(N)cc1","inchi_key":"KXRZBTAEDBELFD-UHFFFAOYSA-N","NameAliasMer":"sulfametopyrazine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14116214","pert_iname":"sulfamonomethoxine","canonical_smiles":"COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1","inchi_key":"WMPXPUYPYQKQCX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5332","chembl_id":"CHEMBL462990","molregno":515430,"PubChem_ID":5332,"pref_name":"SULFAMONOMETHOXINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","indication_class":"Antibacterial","withdrawn_flag":0,"NameAliasMer":"sulfamonomethoxine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76845197","pert_iname":"sulfanitran","canonical_smiles":"CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)[N+]([O-])=O","inchi_key":"GWBPFRGXNGPPMF-UHFFFAOYSA-N","NameAliasMer":"sulfanitran","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41406082","pert_iname":"sulfapyridine","canonical_smiles":"Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1","inchi_key":"GECHUMIMRBOMGK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5336","chembl_id":"CHEMBL700","molregno":32842,"PubChem_ID":5336,"DrugBank_ID":"DB00891","pref_name":"SULFAPYRIDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1939,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","indication_class":"Suppressant (dermatitis herpetiformis)","withdrawn_flag":0,"mechanism_of_action":"Bacterial dihydropteroate synthase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Broad spectrum","NameAliasMer":"sulfapyridine","mergeMOA":"Bacterial dihydropteroate synthase inhibitor","t_gn_sym":"SPR","mergeTargets":"SPR","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; eNOS activation"}
{"pert_id":"BRD-K71133585","pert_iname":"sulfaquinoxaline","canonical_smiles":"Nc1ccc(cc1)S(=O)(=O)Nc1cnc2ccccc2n1","inchi_key":"NHZLNPMOSADWGC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5338","chembl_id":"CHEMBL1437847","molregno":861731,"PubChem_ID":5338,"DrugBank_ID":"DB11464","pref_name":"SULFAQUINOXALINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","indication_class":"Coccidiostat (veterinary)","withdrawn_flag":0,"NameAliasMer":"sulfaquinoxaline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14705039","pert_iname":"sulfathiazole","canonical_smiles":"Nc1ccc(cc1)S(=O)(=O)Nc1nccs1","inchi_key":"JNMRHUJNCSQMMB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5340","chembl_id":"CHEMBL437","molregno":2095,"PubChem_ID":5340,"DrugBank_ID":"DB06147","pref_name":"SULFATHIAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1945,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","indication_class":"Antibacterial","withdrawn_flag":1,"mechanism_of_action":"Bacterial dihydropteroate synthase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"sulfathiazole","mergeMOA":"Bacterial dihydropteroate synthase inhibitor","t_gn_sym":"SPR","mergeTargets":"SPR","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; eNOS activation"}
{"pert_id":"BRD-A22081593","pert_iname":"sulmazole","canonical_smiles":"COc1cc(ccc1-c1nc2ncccc2[nH]1)S(C)=O","inchi_key":"XMFCOYRWYYXZMY-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"55690","chembl_id":"CHEMBL2110680","molregno":1383120,"PubChem_ID":55690,"pref_name":"ISOMAZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1986,"indication_class":"Cardiotonic","withdrawn_flag":0,"NameAliasMer":"sulmazole","MOAclue":"Adenosine receptor antagonist","mergeMOA":"Adenosine receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A41722204","pert_iname":"sulmazole","canonical_smiles":"COc1cc(ccc1c2nc3ccncc3[nH]2)S(=O)C","inchi_key":"JQUKCPUPFALELS-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"55690","chembl_id":"CHEMBL2110680","molregno":1383120,"PubChem_ID":55690,"pref_name":"ISOMAZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1986,"indication_class":"Cardiotonic","withdrawn_flag":0,"NameAliasMer":"sulmazole","MOAclue":"Adenosine receptor antagonist","mergeMOA":"Adenosine receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42635745","pert_iname":"suloctidil","canonical_smiles":"CCCCCCCCN[C@H](C)[C@@H](O)c1ccc(SC(C)C)cc1","inchi_key":"BFCDFTHTSVTWOG-YLJYHZDGSA-N","is_touchstone":1,"pubchem_cid":"5354","chembl_id":"CHEMBL404849","molregno":418491,"PubChem_ID":5354,"pref_name":"SULOCTIDIL","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1979,"oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"availability_type":-2,"usan_stem":"-dil","usan_stem_definition":"vasodilators (undefined group)","withdrawn_flag":1,"mechanism_of_action":"Voltage-gated calcium channel blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Suloctidil is a molecule with calcium antagonist properties and anti-ionophoretic effect. The stimulatory effect of suloctidil on the release of the platelet inhibitor PGI2 from the vascular endothelium might contribute to the known antiplatelet and antithrombotic activity of this drug. Suloctidil acts to inhibit serum TxB2 generation.","NameAliasMer":"suloctidil","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist; Voltage-gated calcium channel blocker","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A34205397","pert_iname":"suloctidil","canonical_smiles":"CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1","inchi_key":"BFCDFTHTSVTWOG-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5354","chembl_id":"CHEMBL404849","molregno":418491,"PubChem_ID":5354,"pref_name":"SULOCTIDIL","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1979,"oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"availability_type":-2,"usan_stem":"-dil","usan_stem_definition":"vasodilators (undefined group)","withdrawn_flag":1,"mechanism_of_action":"Voltage-gated calcium channel blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Suloctidil is a molecule with calcium antagonist properties and anti-ionophoretic effect. The stimulatory effect of suloctidil on the release of the platelet inhibitor PGI2 from the vascular endothelium might contribute to the known antiplatelet and antithrombotic activity of this drug. Suloctidil acts to inhibit serum TxB2 generation.","NameAliasMer":"suloctidil","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist; Voltage-gated calcium channel blocker","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78815826","pert_iname":"suxibuzone","canonical_smiles":"CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1","inchi_key":"ONWXNHPOAGOMTG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5362","chembl_id":"CHEMBL1414320","molregno":838204,"PubChem_ID":5362,"DrugBank_ID":"DB13232","pref_name":"SUXIBUZONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"suxibuzone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15170068","pert_iname":"swainsonine","canonical_smiles":"O[C@@H]1CN2CCC[C@@H](O)[C@@H]2[C@@H]1O","inchi_key":"FXUAIOOAOAVCGD-WCTZXXKLSA-N","NameAliasMer":"swainsonine","t_gn_sym":"MAN2A1; MAN2A2; MAN2B1","mergeTargets":"MAN2A1; MAN2A2; MAN2B1","Ntar":3,"isLAD":false,"Target_pathway":"Asparagine N-linked glycosylation; Disease; Immune System; Infectious disease; Innate Immune System; Intra-Golgi and retrograde Golgi-to-ER traffic; Intra-Golgi traffic; Lysosomal oligosaccharide catabolism; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of proteins; N-glycan antennae elongation in the medial/trans-Golgi; Neutrophil degranulation; Post-translational protein modification; Reactions specific to the complex N-glycan synthesis pathway; SARS-CoV Infections; SARS-CoV-2 Infection; Transport to the Golgi and subsequent modification; Vesicle-mediated transport"}
{"pert_id":"BRD-K51980294","pert_iname":"syringic-acid","canonical_smiles":"COc1cc(cc(OC)c1O)C(=O)O","inchi_key":"JMSVCTWVEWCHDZ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"10742","chembl_id":"CHEMBL1414","molregno":354990,"PubChem_ID":10742,"pref_name":"SYRINGIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"syringic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14200658","pert_iname":"syrosingopine","canonical_smiles":"CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC","inchi_key":"ZCDNRPPFBQDQHR-SSYATKPKSA-N","is_touchstone":1,"pubchem_cid":"6769","chembl_id":"CHEMBL1399124","molregno":823008,"PubChem_ID":6769,"pref_name":"SYROSINGOPINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-pine","usan_stem_definition":"tricyclic compounds","withdrawn_flag":0,"NameAliasMer":"syrosingopine","MOAclue":"Vesicular monoamine transporter inhibitor","mergeMOA":"Vesicular monoamine transporter inhibitor","t_gn_sym":"SLC18A1; SLC18A2","mergeTargets":"SLC18A1; SLC18A2","Ntar":2,"isLAD":false,"Target_pathway":"Dopamine Neurotransmitter Release Cycle; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K38985961","pert_iname":"T-5345967","canonical_smiles":"Cc1cc(C(=O)CN2C(=O)CCC2=O)c(C)n1Cc3ccccc3","inchi_key":"JRESCQKIRPOOEM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2113511","chembl_id":"CHEMBL1404553","molregno":828437,"PubChem_ID":2113511,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"T-5345967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52313696","pert_iname":"tacedinaline","canonical_smiles":"CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1N","inchi_key":"VAZAPHZUAVEOMC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"2746","chembl_id":"CHEMBL235191","molregno":399340,"PubChem_ID":2746,"DrugBank_ID":"DB12291","pref_name":"TACEDINALINE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2002,"usan_stem":"-nal-","usan_stem_definition":"narcotic agonists/antagonists (normorphine type)","withdrawn_flag":0,"mechanism_of_action":"Histone deacetylase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"tacedinaline","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor; Histone deacetylase inhibitor","t_gn_sym":"HDAC1","mergeTargets":"HDAC1","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Metabolism of proteins; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-A10303790","pert_iname":"talampicillin","canonical_smiles":"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC4OC(=O)c5ccccc45","inchi_key":"SOROUYSPFADXSN-SUWVAFIASA-N","is_touchstone":1,"pubchem_cid":"71447","chembl_id":"CHEMBL1619785","molregno":1042736,"PubChem_ID":71447,"DrugBank_ID":"DB13814","pref_name":"TALAMPICILLIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1974,"availability_type":-1,"usan_stem":"-cillin","usan_stem_definition":"penicillins","indication_class":"Antibacterial","withdrawn_flag":0,"NameAliasMer":"talampicillin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A10606614","pert_iname":"talampicillin","canonical_smiles":"CC1(C)S[C@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc12","inchi_key":"SOROUYSPFADXSN-NXTKQQBESA-N","is_touchstone":1,"pubchem_cid":"71447","chembl_id":"CHEMBL1619785","molregno":1042736,"PubChem_ID":71447,"DrugBank_ID":"DB13814","pref_name":"TALAMPICILLIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1974,"availability_type":-1,"usan_stem":"-cillin","usan_stem_definition":"penicillins","indication_class":"Antibacterial","withdrawn_flag":0,"NameAliasMer":"talampicillin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25186396","pert_iname":"tangeritin","canonical_smiles":"COc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1","inchi_key":"ULSUXBXHSYSGDT-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"68077","chembl_id":"CHEMBL73930","molregno":121732,"PubChem_ID":68077,"pref_name":"TANGERETIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tangeritin","MOAclue":"Cell cycle inhibitor","mergeMOA":"Cell cycle inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22227508","pert_iname":"targinine","canonical_smiles":"C/N=C(N)/NCCC[C@H](N)C(=O)O","inchi_key":"NTNWOCRCBQPEKQ-YFKPBYRVSA-N","is_touchstone":1,"pubchem_cid":"135242","chembl_id":"CHEMBL1256175","molregno":705159,"PubChem_ID":135242,"pref_name":"TILARGININE ACETATE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2000,"withdrawn_flag":0,"NameAliasMer":"targinine","MOAclue":"Nitric oxide synthase inhibitor","mergeMOA":"Nitric oxide synthase inhibitor","t_gn_sym":"NOS2; NOS3","mergeTargets":"NOS2; NOS3","Ntar":2,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Disease; ESR-mediated signaling; Extra-nuclear estrogen signaling; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; NOSIP mediated eNOS trafficking; NOSTRIN mediated eNOS trafficking; Nitric oxide stimulates guanylate cyclase; Peroxisomal protein import; Platelet homeostasis; Protein localization; ROS and RNS production in phagocytes; Response of Mtb to phagocytosis; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Suppression of phagosomal maturation; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; eNOS activation"}
{"pert_id":"BRD-K59506194","pert_iname":"targinine","canonical_smiles":"CNC(=N)NCCC[C@H](N)C(O)=O","inchi_key":"NTNWOCRCBQPEKQ-YFKPBYRVSA-N","is_touchstone":1,"pubchem_cid":"135242","chembl_id":"CHEMBL1256175","molregno":705159,"PubChem_ID":135242,"pref_name":"TILARGININE ACETATE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2000,"withdrawn_flag":0,"NameAliasMer":"targinine","MOAclue":"Nitric oxide synthase inhibitor","mergeMOA":"Nitric oxide synthase inhibitor","t_gn_sym":"NOS2; NOS3","mergeTargets":"NOS2; NOS3","Ntar":2,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Disease; ESR-mediated signaling; Extra-nuclear estrogen signaling; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; NOSIP mediated eNOS trafficking; NOSTRIN mediated eNOS trafficking; Nitric oxide stimulates guanylate cyclase; Peroxisomal protein import; Platelet homeostasis; Protein localization; ROS and RNS production in phagocytes; Response of Mtb to phagocytosis; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Suppression of phagosomal maturation; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; eNOS activation"}
{"pert_id":"BRD-K42495768","pert_iname":"tasisulam","canonical_smiles":"Clc1ccc(C(=O)NS(=O)(=O)c2ccc(Br)s2)c(Cl)c1","inchi_key":"WWONFUQGBVOKOF-UHFFFAOYSA-N","NameAliasMer":"tasisulam","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33572481","pert_iname":"taurodeoxycholic-acid","canonical_smiles":"C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","inchi_key":"AWDRATDZQPNJFN-VAYUFCLWSA-N","is_touchstone":1,"pubchem_cid":"2733768","chembl_id":"CHEMBL412272","molregno":442373,"PubChem_ID":2733768,"pref_name":"DEOXY CHOLATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"taurodeoxycholic-acid","MOAclue":"Bile acid","mergeMOA":"Bile acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14312455","pert_iname":"tazobactam","canonical_smiles":"C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O","inchi_key":"LPQZKKCYTLCDGQ-WEDXCCLWSA-N","is_touchstone":0,"pubchem_cid":"123630","chembl_id":"CHEMBL404","molregno":207,"PubChem_ID":123630,"DrugBank_ID":"DB01606","pref_name":"TAZOBACTAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1993,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1989,"availability_type":1,"usan_stem":"-bactam","usan_stem_definition":"beta-lactamase inhibitors","indication_class":"Inhibitor (beta-lactamase)","withdrawn_flag":0,"NameAliasMer":"tazobactam","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A18611368","pert_iname":"tazobactam","canonical_smiles":"C[C@]1(Cn2ccnn2)C(N2C(CC2=O)S1(=O)=O)C(O)=O","inchi_key":"LPQZKKCYTLCDGQ-KTOWXAHTSA-N","is_touchstone":0,"pubchem_cid":"123630","chembl_id":"CHEMBL404","molregno":207,"PubChem_ID":123630,"DrugBank_ID":"DB01606","pref_name":"TAZOBACTAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1993,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1989,"availability_type":1,"usan_stem":"-bactam","usan_stem_definition":"beta-lactamase inhibitors","indication_class":"Inhibitor (beta-lactamase)","withdrawn_flag":0,"NameAliasMer":"tazobactam","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67352070","pert_iname":"TC-2559","canonical_smiles":"CCOc1cncc(C=CCCNC)c1","inchi_key":"HFZDMKMXPGRKCK-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"9823180","chembl_id":"CHEMBL1876219","molregno":1216790,"PubChem_ID":9823180,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TC-2559","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","t_gn_sym":"CHRNA4","mergeTargets":"CHRNA4","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K90697689","pert_iname":"TCDD-dioxin","canonical_smiles":"Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl","inchi_key":"HGUFODBRKLSHSI-UHFFFAOYSA-N","NameAliasMer":"TCDD-dioxin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A50028488","pert_iname":"TCS-2002","canonical_smiles":"Cc1nnc(o1)-c1ccc2occ(-c3ccc(cc3)S(C)=O)c2c1","inchi_key":"RCKYSTKYIVULEK-UHFFFAOYSA-N","NameAliasMer":"TCS-2002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06900071","pert_iname":"tebipenem","canonical_smiles":"C[C@@H](O)[C@@H]1[C@@H]2[C@H](C)C(SC3CN(C3)C3=NCCS3)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C","inchi_key":"SNUDIPVBUUXCDG-MXYBEHONSA-N","NameAliasMer":"tebipenem","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34820100","pert_iname":"tebuthiuron","canonical_smiles":"CNC(=O)N(C)c1nnc(s1)C(C)(C)C","inchi_key":"HBPDKDSFLXWOAE-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5383","chembl_id":"CHEMBL1457493","molregno":881377,"PubChem_ID":5383,"pref_name":"TEBUTHIURON","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tebuthiuron","MOAclue":"Photosynthesis inhibitor","mergeMOA":"Photosynthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59436580","pert_iname":"tedizolid","canonical_smiles":"Cn1nnc(n1)-c1ccc(cn1)-c1ccc(cc1F)N1C[C@H](CO)OC1=O","inchi_key":"XFALPSLJIHVRKE-GFCCVEGCSA-N","NameAliasMer":"tedizolid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26701552","pert_iname":"tegobuvir","canonical_smiles":"Fc1ccccc1-c1nc2ccn(Cc3ccc(nn3)-c3ccc(cc3C(F)(F)F)C(F)(F)F)cc2n1","inchi_key":"XBEQSQDCBSKCHJ-UHFFFAOYSA-N","NameAliasMer":"tegobuvir","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U97083655","pert_iname":"teicoplanin","canonical_smiles":"restricted","inchi_key":"restricted","is_touchstone":1,"pubchem_cid":"133065662","NameAliasMer":"teicoplanin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15976406","pert_iname":"telbivudine","canonical_smiles":"Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O","inchi_key":"IQFYYKKMVGJFEH-CSMHCCOUSA-N","NameAliasMer":"telbivudine","t_gn_sym":"DCK","mergeTargets":"DCK","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of nucleotides; Nucleotide salvage; Purine salvage; Pyrimidine salvage"}
{"pert_id":"BRD-A05523972","pert_iname":"telmesteine","canonical_smiles":"CCOC(=O)N1CSCC1C(O)=O","inchi_key":"XBJWOGLKABXFJE-UHFFFAOYSA-N","NameAliasMer":"telmesteine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51805276","pert_iname":"temefos","canonical_smiles":"COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1","inchi_key":"WWJZWCUNLNYYAU-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5392","chembl_id":"CHEMBL1355821","molregno":779705,"PubChem_ID":5392,"DrugBank_ID":"DB12231","pref_name":"TEMEFOS","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1974,"indication_class":"Ectoparasiticide (veterinary)","withdrawn_flag":0,"NameAliasMer":"temefos","MOAclue":"Cholinesterase inhibitor","mergeMOA":"Cholinesterase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63712959","pert_iname":"temoporfin","canonical_smiles":"Oc1cccc(c1)-c1c2CCc(n2)c(-c2cccc(O)c2)c2ccc([nH]2)c(-c2cccc(O)c2)c2ccc(n2)c(-c2cccc(O)c2)c2ccc1[nH]2","inchi_key":"LYPFDBRUNKHDGX-UHFFFAOYSA-N","NameAliasMer":"temoporfin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A87479750","pert_iname":"tenidap","canonical_smiles":"NC(=O)N1C(=O)C(C(=O)c2cccs2)c2cc(Cl)ccc12","inchi_key":"IGPDWKCUDHIIRL-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"57946","NameAliasMer":"tenidap","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"ALOX5; KCNJ4","mergeTargets":"ALOX5; KCNJ4","Ntar":2,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cardiac conduction; Classical Kir channels; Cytokine Signaling in Immune system; Fatty acid metabolism; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Immune System; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Innate Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Inwardly rectifying K+ channels; Metabolism; Metabolism of lipids; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Phase 4 - resting membrane potential; Potassium Channels; Signaling by Interleukins; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); Transmission across Chemical Synapses"}
{"pert_id":"BRD-K15891719","pert_iname":"tenofovir","canonical_smiles":"C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O","inchi_key":"SGOIRFVFHAKUTI-ZCFIWIBFSA-N","is_touchstone":1,"pubchem_cid":"464205","chembl_id":"CHEMBL483","molregno":6012,"PubChem_ID":464205,"DrugBank_ID":"DB14126","pref_name":"TENOFOVIR","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-vir","usan_stem_definition":"antivirals","withdrawn_flag":0,"NameAliasMer":"tenofovir","MOAclue":"Reverse transcriptase inhibitor; Cytochrome P450 inhibitor; DNA polymerase inhibitor; HIV integrase inhibitor","mergeMOA":"Reverse transcriptase inhibitor; Cytochrome P450 inhibitor; DNA polymerase inhibitor; HIV integrase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68132782","pert_iname":"terbinafine","canonical_smiles":"CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12","inchi_key":"DOMXUEMWDBAQBQ-WEVVVXLNSA-N","is_touchstone":1,"pubchem_cid":"5282481","NameAliasMer":"terbinafine","MOAclue":"Fungal squalene epoxidase inhibitor","mergeMOA":"Fungal squalene epoxidase inhibitor","t_gn_sym":"CYP2C8; SQLE","mergeTargets":"CYP2C8; SQLE","Ntar":2,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Metabolism; Metabolism of lipids; Metabolism of steroids; Phase I - Functionalization of compounds; Regulation of cholesterol biosynthesis by SREBP (SREBF); Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K86204871","pert_iname":"terconazole","canonical_smiles":"CC(C)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1","inchi_key":"BLSQLHNBWJLIBQ-OZXSUGGESA-N","is_touchstone":1,"pubchem_cid":"441383","chembl_id":"CHEMBL1306","molregno":259959,"PubChem_ID":441383,"DrugBank_ID":"DB00251","pref_name":"TERCONAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1987,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1980,"availability_type":1,"usan_stem":"-conazole","usan_stem_definition":"systemic antifungals (miconazole type)","indication_class":"Antifungal","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 51 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"terconazole","MOAclue":"Sterol demethylase inhibitor","mergeMOA":"Sterol demethylase inhibitor; Cytochrome P450 51 inhibitor","t_gn_sym":"CYP51A1","mergeTargets":"CYP51A1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Biological oxidations; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Metabolism; Metabolism of lipids; Metabolism of steroids; Nervous system development; Phase I - Functionalization of compounds; Regulation of cholesterol biosynthesis by SREBP (SREBF)"}
{"pert_id":"BRD-A39935389","pert_iname":"teroxirone","canonical_smiles":"O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1","inchi_key":"OUPZKGBUJRBPGC-UHFFFAOYSA-N","NameAliasMer":"teroxirone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36452089","pert_iname":"tert-butylhydroquinone","canonical_smiles":"CC(C)(C)c1cc(O)ccc1O","inchi_key":"BGNXCDMCOKJUMV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"16043","chembl_id":"CHEMBL242080","molregno":391274,"PubChem_ID":16043,"DrugBank_ID":"DB07726","pref_name":"E319","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tert-butylhydroquinone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84036904","pert_iname":"testosterone","canonical_smiles":"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"GCKMFJBGXUYNAG-HLXURNFRSA-N","is_touchstone":1,"pubchem_cid":"6013","chembl_id":"CHEMBL386630","molregno":364520,"PubChem_ID":6013,"DrugBank_ID":"DB00624","pref_name":"TESTOSTERONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1972,"oral":0,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-ster-","usan_stem_definition":"steroids (androgens, anabolics)","indication_class":"Androgen","withdrawn_flag":0,"mechanism_of_action":"Androgen Receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"testosterone","MOAclue":"Androgen receptor agonist; androgen receptor agonist","mergeMOA":"Androgen receptor agonist; androgen receptor agonist; Androgen Receptor agonist","t_gn_sym":"AC142381.1; AKR1C1; AKR1C2; AKR1C3; AKR1D1; AR; CGA; CYP19A1; CYP2A6; CYP2C8; CYP3A43; CYP3A5; HSD17B1; HSD17B11; HSD17B2; HSD17B3; HSD17B6; HSD17B7; HSD17B8; HSD3B1; HSD3B2; LHB; NR3C2; POMC; SRD5A1; SRD5A3; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"AC142381.1; AKR1C1; AKR1C2; AKR1C3; AKR1D1; AR; CGA; CYP19A1; CYP2A6; CYP2C8; CYP3A43; CYP3A5; HSD17B1; HSD17B11; HSD17B2; HSD17B3; HSD17B6; HSD17B7; HSD17B8; HSD3B1; HSD3B2; LHB; NR3C2; POMC; SRD5A1; SRD5A3; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":43,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Aflatoxin activation and detoxification; Androgen biosynthesis; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Asparagine N-linked glycosylation; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective ACTH causes obesity and POMCD; Defective CYP19A1 causes AEXS; Defective SRD5A3 causes SRD5A3-CDG (CDG-1q) and KHRZ; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Disease; Diseases associated with glycosylation precursor biosynthesis; Diseases of glycosylation; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; G alpha (i) signalling events; G alpha (s) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Glucuronidation; Glycoprotein hormones; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme degradation; Hormone ligand-binding receptors; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Mineralocorticoid biosynthesis; Miscellaneous substrates; N-glycan antennae elongation in the medial/trans-Golgi; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Nuclear Receptor transcription pathway; Opioid Signalling; PPARA activates gene expression; Peptide hormone biosynthesis; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; RA biosynthesis pathway; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Reactions specific to the complex N-glycan synthesis pathway; Regulation of lipid metabolism by PPARalpha; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of Dolichyl-phosphate; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Synthesis of substrates in N-glycan biosythesis; Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Thyroxine biosynthesis; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport to the Golgi and subsequent modification; Ub-specific processing proteases; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-A55393291","pert_iname":"testosterone","canonical_smiles":"C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@@H]2O","inchi_key":"MUMGGOZAMZWBJJ-PPORCNLBSA-N","is_touchstone":1,"pubchem_cid":"6013","chembl_id":"CHEMBL386630","molregno":364520,"PubChem_ID":6013,"DrugBank_ID":"DB00624","pref_name":"TESTOSTERONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1972,"oral":0,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-ster-","usan_stem_definition":"steroids (androgens, anabolics)","indication_class":"Androgen","withdrawn_flag":0,"mechanism_of_action":"Androgen Receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"testosterone","MOAclue":"Androgen receptor agonist; androgen receptor agonist","mergeMOA":"Androgen receptor agonist; androgen receptor agonist; Androgen Receptor agonist","t_gn_sym":"AC142381.1; AKR1C1; AKR1C2; AKR1C3; AKR1D1; AR; CGA; CYP19A1; CYP2A6; CYP2C8; CYP3A43; CYP3A5; HSD17B1; HSD17B11; HSD17B2; HSD17B3; HSD17B6; HSD17B7; HSD17B8; HSD3B1; HSD3B2; LHB; NR3C2; POMC; SRD5A1; SRD5A3; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"AC142381.1; AKR1C1; AKR1C2; AKR1C3; AKR1D1; AR; CGA; CYP19A1; CYP2A6; CYP2C8; CYP3A43; CYP3A5; HSD17B1; HSD17B11; HSD17B2; HSD17B3; HSD17B6; HSD17B7; HSD17B8; HSD3B1; HSD3B2; LHB; NR3C2; POMC; SRD5A1; SRD5A3; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":43,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Aflatoxin activation and detoxification; Androgen biosynthesis; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Asparagine N-linked glycosylation; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective ACTH causes obesity and POMCD; Defective CYP19A1 causes AEXS; Defective SRD5A3 causes SRD5A3-CDG (CDG-1q) and KHRZ; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Disease; Diseases associated with glycosylation precursor biosynthesis; Diseases of glycosylation; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; G alpha (i) signalling events; G alpha (s) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Glucuronidation; Glycoprotein hormones; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme degradation; Hormone ligand-binding receptors; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Mineralocorticoid biosynthesis; Miscellaneous substrates; N-glycan antennae elongation in the medial/trans-Golgi; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Nuclear Receptor transcription pathway; Opioid Signalling; PPARA activates gene expression; Peptide hormone biosynthesis; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; RA biosynthesis pathway; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Reactions specific to the complex N-glycan synthesis pathway; Regulation of lipid metabolism by PPARalpha; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of Dolichyl-phosphate; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Synthesis of substrates in N-glycan biosythesis; Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Thyroxine biosynthesis; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport to the Golgi and subsequent modification; Ub-specific processing proteases; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-A79479878","pert_iname":"testosterone","canonical_smiles":"CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O","inchi_key":"MUMGGOZAMZWBJJ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6013","chembl_id":"CHEMBL386630","molregno":364520,"PubChem_ID":6013,"DrugBank_ID":"DB00624","pref_name":"TESTOSTERONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1972,"oral":0,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-ster-","usan_stem_definition":"steroids (androgens, anabolics)","indication_class":"Androgen","withdrawn_flag":0,"mechanism_of_action":"Androgen Receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"testosterone","MOAclue":"Androgen receptor agonist; androgen receptor agonist","mergeMOA":"Androgen receptor agonist; androgen receptor agonist; Androgen Receptor agonist","t_gn_sym":"AC142381.1; AKR1C1; AKR1C2; AKR1C3; AKR1D1; AR; CGA; CYP19A1; CYP2A6; CYP2C8; CYP3A43; CYP3A5; HSD17B1; HSD17B11; HSD17B2; HSD17B3; HSD17B6; HSD17B7; HSD17B8; HSD3B1; HSD3B2; LHB; NR3C2; POMC; SRD5A1; SRD5A3; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"AC142381.1; AKR1C1; AKR1C2; AKR1C3; AKR1D1; AR; CGA; CYP19A1; CYP2A6; CYP2C8; CYP3A43; CYP3A5; HSD17B1; HSD17B11; HSD17B2; HSD17B3; HSD17B6; HSD17B7; HSD17B8; HSD3B1; HSD3B2; LHB; NR3C2; POMC; SRD5A1; SRD5A3; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":43,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Aflatoxin activation and detoxification; Androgen biosynthesis; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Asparagine N-linked glycosylation; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective ACTH causes obesity and POMCD; Defective CYP19A1 causes AEXS; Defective SRD5A3 causes SRD5A3-CDG (CDG-1q) and KHRZ; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Disease; Diseases associated with glycosylation precursor biosynthesis; Diseases of glycosylation; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; G alpha (i) signalling events; G alpha (s) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Glucuronidation; Glycoprotein hormones; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme degradation; Hormone ligand-binding receptors; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Mineralocorticoid biosynthesis; Miscellaneous substrates; N-glycan antennae elongation in the medial/trans-Golgi; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Nuclear Receptor transcription pathway; Opioid Signalling; PPARA activates gene expression; Peptide hormone biosynthesis; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; RA biosynthesis pathway; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Reactions specific to the complex N-glycan synthesis pathway; Regulation of lipid metabolism by PPARalpha; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of Dolichyl-phosphate; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Synthesis of substrates in N-glycan biosythesis; Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Thyroxine biosynthesis; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport to the Golgi and subsequent modification; Ub-specific processing proteases; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K90553655","pert_iname":"testosterone","canonical_smiles":"CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"PDMMFKSKQVNJMI-BLQWBTBKSA-N","is_touchstone":1,"pubchem_cid":"6013","chembl_id":"CHEMBL386630","molregno":364520,"PubChem_ID":6013,"DrugBank_ID":"DB00624","pref_name":"TESTOSTERONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1972,"oral":0,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-ster-","usan_stem_definition":"steroids (androgens, anabolics)","indication_class":"Androgen","withdrawn_flag":0,"mechanism_of_action":"Androgen Receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"testosterone","MOAclue":"Androgen receptor agonist; androgen receptor agonist","mergeMOA":"Androgen receptor agonist; androgen receptor agonist; Androgen Receptor agonist","t_gn_sym":"AC142381.1; AKR1C1; AKR1C2; AKR1C3; AKR1D1; AR; CGA; CYP19A1; CYP2A6; CYP2C8; CYP3A43; CYP3A5; HSD17B1; HSD17B11; HSD17B2; HSD17B3; HSD17B6; HSD17B7; HSD17B8; HSD3B1; HSD3B2; LHB; NR3C2; POMC; SRD5A1; SRD5A3; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"AC142381.1; AKR1C1; AKR1C2; AKR1C3; AKR1D1; AR; CGA; CYP19A1; CYP2A6; CYP2C8; CYP3A43; CYP3A5; HSD17B1; HSD17B11; HSD17B2; HSD17B3; HSD17B6; HSD17B7; HSD17B8; HSD3B1; HSD3B2; LHB; NR3C2; POMC; SRD5A1; SRD5A3; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":43,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Aflatoxin activation and detoxification; Androgen biosynthesis; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Asparagine N-linked glycosylation; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective ACTH causes obesity and POMCD; Defective CYP19A1 causes AEXS; Defective SRD5A3 causes SRD5A3-CDG (CDG-1q) and KHRZ; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Disease; Diseases associated with glycosylation precursor biosynthesis; Diseases of glycosylation; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; G alpha (i) signalling events; G alpha (s) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Glucuronidation; Glycoprotein hormones; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme degradation; Hormone ligand-binding receptors; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Mineralocorticoid biosynthesis; Miscellaneous substrates; N-glycan antennae elongation in the medial/trans-Golgi; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Nuclear Receptor transcription pathway; Opioid Signalling; PPARA activates gene expression; Peptide hormone biosynthesis; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; RA biosynthesis pathway; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Reactions specific to the complex N-glycan synthesis pathway; Regulation of lipid metabolism by PPARalpha; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of Dolichyl-phosphate; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Synthesis of substrates in N-glycan biosythesis; Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Thyroxine biosynthesis; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport to the Golgi and subsequent modification; Ub-specific processing proteases; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K68386748","pert_iname":"tetrachloroethylene","canonical_smiles":"ClC(Cl)=C(Cl)Cl","inchi_key":"CYTYCFOTNPOANT-UHFFFAOYSA-N","NameAliasMer":"tetrachloroethylene","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A15493168","pert_iname":"tetracycline","canonical_smiles":"CC1[C@H]2C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C2C(=O)c2c(O)cccc12","inchi_key":"CFGMZIIGYCGAPR-FJRAISSESA-N","is_touchstone":1,"pubchem_cid":"10410310","NameAliasMer":"tetracycline","MOAclue":"Bacterial 30S ribosomal subunit inhibitor","mergeMOA":"Bacterial 30S ribosomal subunit inhibitor","t_gn_sym":"PADI4; PRNP","mergeTargets":"PADI4; PRNP","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Chromatin modifying enzymes; Chromatin organization; Developmental Biology; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Protein localization"}
{"pert_id":"BRD-A52997285","pert_iname":"tetracycline","canonical_smiles":"CN(C)[C@H]1[C@@H]2C[C@@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O","inchi_key":"MUHBBHLZPHKTTR-BWRSSUOSSA-N","is_touchstone":1,"pubchem_cid":"10410310","NameAliasMer":"tetracycline","MOAclue":"Bacterial 30S ribosomal subunit inhibitor","mergeMOA":"Bacterial 30S ribosomal subunit inhibitor","t_gn_sym":"PADI4; PRNP","mergeTargets":"PADI4; PRNP","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Chromatin modifying enzymes; Chromatin organization; Developmental Biology; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Protein localization"}
{"pert_id":"BRD-A34788695","pert_iname":"tetracycline","canonical_smiles":"CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O","inchi_key":"MUHBBHLZPHKTTR-GWFFGYACSA-N","is_touchstone":1,"pubchem_cid":"10410310","NameAliasMer":"tetracycline","MOAclue":"Bacterial 30S ribosomal subunit inhibitor","mergeMOA":"Bacterial 30S ribosomal subunit inhibitor","t_gn_sym":"PADI4; PRNP","mergeTargets":"PADI4; PRNP","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Chromatin modifying enzymes; Chromatin organization; Developmental Biology; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Protein localization"}
{"pert_id":"BRD-A88208128","pert_iname":"tetracycline","canonical_smiles":"CN(C)C1C2CC3C(C(=O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(=O)C(C(=O)N)C1=O","inchi_key":"MUHBBHLZPHKTTR-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"10410310","NameAliasMer":"tetracycline","MOAclue":"Bacterial 30S ribosomal subunit inhibitor","mergeMOA":"Bacterial 30S ribosomal subunit inhibitor","t_gn_sym":"PADI4; PRNP","mergeTargets":"PADI4; PRNP","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Chromatin modifying enzymes; Chromatin organization; Developmental Biology; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Protein localization"}
{"pert_id":"BRD-K47539947","pert_iname":"tetradecylthioacetic-acid","canonical_smiles":"CCCCCCCCCCCCCCSCC(O)=O","inchi_key":"IPBCWPPBAWQYOO-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"114924","chembl_id":"CHEMBL187734","molregno":314747,"PubChem_ID":114924,"pref_name":"TETRADECYLTHIOACETIC ACID","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"tetradecylthioacetic-acid","MOAclue":"Lipid peroxidase inhibitor","mergeMOA":"Lipid peroxidase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A43940795","pert_iname":"tetrahydropalmatine","canonical_smiles":"COc1ccc2CC3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC","inchi_key":"AEQDJSLRWYMAQI-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"72301","chembl_id":"CHEMBL487182","molregno":442573,"PubChem_ID":72301,"DrugBank_ID":"DB12093","pref_name":"TETRAHYDROPALMATINE","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"tetrahydropalmatine","MOAclue":"Serotonin release inhibitor","mergeMOA":"Serotonin release inhibitor","t_gn_sym":"DRD1","mergeTargets":"DRD1","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K80307267","pert_iname":"tetramethyl-haematoxylone","canonical_smiles":"COc1ccc2C(=O)c3cc(OC)c(OC)cc3CC(=O)COc2c1OC","inchi_key":"OAQFLNPTAZZENS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"4309557","chembl_id":"CHEMBL3039170","molregno":1591990,"PubChem_ID":4309557,"pref_name":"HAEMATOXYLONE, TETRAMETHYL-","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tetramethyl-haematoxylone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45988865","pert_iname":"tetramethylsilane","canonical_smiles":"COc1ccc(C=Cc2cc(OC)cc(OC)c2)c(OC)c1","inchi_key":"JDBCWSHYEQUBLW-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5354004","chembl_id":"CHEMBL46909","molregno":64639,"PubChem_ID":5354004,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tetramethylsilane","MOAclue":"Internal standard for NMR spectroscopy","mergeMOA":"Internal standard for NMR spectroscopy","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A46393198","pert_iname":"tetramisole","canonical_smiles":"C1CN2CC(N=C2S1)c1ccccc1","inchi_key":"HLFSDGLLUJUHTE-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3913","chembl_id":"CHEMBL277775","molregno":19211,"PubChem_ID":3913,"pref_name":"TETRAMISOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"indication_class":"Anthelmintic","withdrawn_flag":0,"NameAliasMer":"tetramisole","MOAclue":"Immunostimulant","mergeMOA":"Immunostimulant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08078237","pert_iname":"tetrandrine","canonical_smiles":"COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34","inchi_key":"WVTKBKWTSCPRNU-KYJUHHDHSA-N","NameAliasMer":"tetrandrine","t_gn_sym":"ABCB1","mergeTargets":"ABCB1","Ntar":1,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Metabolism; Transport of small molecules"}
{"pert_id":"BRD-K90177246","pert_iname":"tetroquinone","canonical_smiles":"OC1C(=O)C(=O)C(O)C(=O)C1=O","inchi_key":"GQPHQLHUIDOQTA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"36689751","NameAliasMer":"tetroquinone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67075780","pert_iname":"TGX-115","canonical_smiles":"Cc1ccccc1Oc2cccc3c(=O)cc([nH]c23)N4CCOCC4","inchi_key":"FWYYZGLCNUZWPF-UHFFFAOYSA-N","NameAliasMer":"TGX-115","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20958582","pert_iname":"TH-302","canonical_smiles":"Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+]([O-])=O","inchi_key":"UGJWRPJDTDGERK-UHFFFAOYSA-N","NameAliasMer":"TH-302","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34888156","pert_iname":"theobromine","canonical_smiles":"Cn1cnc2n(C)c(=O)[nH]c(=O)c12","inchi_key":"YAPQBXQYLJRXSA-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5429","chembl_id":"CHEMBL1114","molregno":155584,"PubChem_ID":5429,"DrugBank_ID":"DB01412","pref_name":"THEOBROMINE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"sal-","usan_stem_definition":"anti-inflammatory agents (salicylic acid derivatives)","withdrawn_flag":0,"NameAliasMer":"theobromine","t_gn_sym":"ADORA1; ADORA2A; PDE4B","mergeTargets":"ADORA1; ADORA2A; PDE4B","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); DARPP-32 events; Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Opioid Signalling; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-K79711234","pert_iname":"thiamphenicol","canonical_smiles":"CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl","inchi_key":"OTVAEFIXJLOWRX-NXEZZACHSA-N","is_touchstone":0,"pubchem_cid":"27200","chembl_id":"CHEMBL1236282","molregno":698632,"PubChem_ID":27200,"DrugBank_ID":"DB08621","pref_name":"THIAMPHENICOL","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1968,"indication_class":"Antibacterial","withdrawn_flag":0,"NameAliasMer":"thiamphenicol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A75517195","pert_iname":"thiazolopyrimidine","canonical_smiles":"CCOC(=O)C1=C(C)N=c2sc(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2C1c1ccc2OCOc2c1","inchi_key":"BFPUTOLDOXKQRH-LSCVHKIXSA-N","is_touchstone":1,"pubchem_cid":"5758458","NameAliasMer":"thiazolopyrimidine","MOAclue":"CDC inhibitor","mergeMOA":"CDC inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03164761","pert_iname":"thiazovivin","canonical_smiles":"O=C(NCc1ccccc1)c1csc(Nc2ccncn2)n1","inchi_key":"DOBKQCZBPPCLEG-UHFFFAOYSA-N","NameAliasMer":"thiazovivin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69600043","pert_iname":"thiethylperazine","canonical_smiles":"CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1","inchi_key":"XCTYLCDETUVOIP-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5440","chembl_id":"CHEMBL1378","molregno":320810,"PubChem_ID":5440,"DrugBank_ID":"DB00372","pref_name":"THIETHYLPERAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1961,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":0,"indication_class":"Anti-Emetic","withdrawn_flag":0,"NameAliasMer":"thiethylperazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD1; DRD4","mergeTargets":"DRD1; DRD4","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A16347691","pert_iname":"thioctic-acid","canonical_smiles":"OC(=O)CCCCC1CCSS1","inchi_key":"AGBQKNBQESQNJD-UHFFFAOYSA-N","NameAliasMer":"thioctic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61443650","pert_iname":"thiomersal","canonical_smiles":"CC[Hg]Sc1ccccc1C(O)=O","inchi_key":"HXQVQGWHFRNKMS-UHFFFAOYSA-M","is_touchstone":0,"pubchem_cid":"67361","NameAliasMer":"thiomersal","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08619574","pert_iname":"thioproperazine","canonical_smiles":"CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1","inchi_key":"VZYCZNZBPPHOFY-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"9429","chembl_id":"CHEMBL609109","molregno":608817,"PubChem_ID":9429,"DrugBank_ID":"DB01622","pref_name":"THIOPROPERAZINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"thioproperazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; DRD1","mergeTargets":"ADRA1A; ADRA1B; DRD1","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K29254801","pert_iname":"thiram","canonical_smiles":"CN(C)C(=S)SSC(=S)N(C)C","inchi_key":"KUAZQDVKQLNFPE-UHFFFAOYSA-N","NameAliasMer":"thiram","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13387373","pert_iname":"thonzonium","canonical_smiles":"CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1","inchi_key":"IOYZYMQFUSNATM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"11102","chembl_id":"CHEMBL1200883","molregno":674834,"PubChem_ID":11102,"pref_name":"THONZONIUM BROMIDE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"usan_stem":"-onium","usan_stem_definition":"quaternary ammonium derivatives","indication_class":"Detergent","withdrawn_flag":0,"NameAliasMer":"thonzonium","t_gn_sym":"ATP6V1C1","mergeTargets":"ATP6V1C1","Ntar":1,"isLAD":false,"Target_pathway":"Amino acids regulate mTORC1; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Immune System; Innate Immune System; Insulin receptor recycling; Ion channel transport; Iron uptake and transport; ROS and RNS production in phagocytes; Signal Transduction; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Transferrin endocytosis and recycling; Transport of small molecules"}
{"pert_id":"BRD-K49327517","pert_iname":"THZ-2-98-01","canonical_smiles":"CN(C)CC=CC(=O)Nc1cccc(c1)C(=O)Nc1cccc(Nc2nccc(n2)-c2cccnc2)c1","inchi_key":"YYVIVPUDXXGAKS-WUXMJOGZSA-N","is_touchstone":0,"pubchem_cid":"73707613","NameAliasMer":"THZ-2-98-01","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U41416256","pert_iname":"THZ-2-98-01","canonical_smiles":"restricted","inchi_key":"restricted","is_touchstone":0,"pubchem_cid":"73707613","NameAliasMer":"THZ-2-98-01","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77695569","pert_iname":"tiabendazole","canonical_smiles":"c1nc(cs1)-c1nc2ccccc2[nH]1","inchi_key":"WJCNZQLZVWNLKY-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5430","chembl_id":"CHEMBL625","molregno":26590,"PubChem_ID":5430,"DrugBank_ID":"DB00730","pref_name":"THIABENDAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1967,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":0,"usan_stem":"-bendazole","usan_stem_definition":"anthelmintics (tibendazole type)","indication_class":"Anthelmintic","withdrawn_flag":0,"mechanism_of_action":"Tubulin inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"tiabendazole","MOAclue":"Angiogenesis inhibitor","mergeMOA":"Angiogenesis inhibitor; Tubulin inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A80869209","pert_iname":"ticarcillin","canonical_smiles":"CC1(C)S[C@H]2[C@H](NC(=O)C(C(O)=O)c3ccsc3)C(=O)N2[C@H]1C(O)=O","inchi_key":"OHKOGUYZJXTSFX-CDLSRNGISA-N","is_touchstone":0,"pubchem_cid":"13025387","NameAliasMer":"ticarcillin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A34462049","pert_iname":"tigecycline","canonical_smiles":"CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)CNC(C)(C)C)c(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C","inchi_key":"CGZOGNUFXMNYEI-UDUHKTKDSA-N","is_touchstone":0,"pubchem_cid":"73707446","NameAliasMer":"tigecycline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A30582499","pert_iname":"tiletamine","canonical_smiles":"CCNC1(CCCCC1=O)c1cccs1","inchi_key":"QAXBVGVYDCAVLV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"26533","chembl_id":"CHEMBL2110703","molregno":1383143,"PubChem_ID":26533,"DrugBank_ID":"DB11549","pref_name":"TILETAMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1970,"indication_class":"Anesthetic; Anticonvulsant","withdrawn_flag":0,"NameAliasMer":"tiletamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26634012","pert_iname":"tilmicosin","canonical_smiles":"CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC","inchi_key":"JTSDBFGMPLKDCD-NXYWBGGVSA-N","NameAliasMer":"tilmicosin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34568562","pert_iname":"tilorone","canonical_smiles":"CCN(CC)CCOc1ccc2-c3ccc(OCCN(CC)CC)cc3C(=O)c2c1","inchi_key":"MPMFCABZENCRHV-UHFFFAOYSA-N","NameAliasMer":"tilorone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10845183","pert_iname":"tiludronate","canonical_smiles":"OP(O)(=O)C(Sc1ccc(Cl)cc1)P(O)(O)=O","inchi_key":"DKJJVAGXPKPDRL-UHFFFAOYSA-N","NameAliasMer":"tiludronate","t_gn_sym":"ATP6V1A","mergeTargets":"ATP6V1A","Ntar":1,"isLAD":false,"Target_pathway":"Amino acids regulate mTORC1; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Immune System; Innate Immune System; Insulin receptor recycling; Ion channel transport; Iron uptake and transport; ROS and RNS production in phagocytes; Signal Transduction; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Transferrin endocytosis and recycling; Transport of small molecules"}
{"pert_id":"BRD-A38592941","pert_iname":"timonacic","canonical_smiles":"OC(=O)C1CSCN1","inchi_key":"DZLNHFMRPBPULJ-UHFFFAOYSA-N","NameAliasMer":"timonacic","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A72666989","pert_iname":"timosaponin","canonical_smiles":"C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CCC(C)OC1","inchi_key":"ISUUIOYLCHDFRW-PMJACTCMSA-N","is_touchstone":0,"pubchem_cid":"73438891","NameAliasMer":"timosaponin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89125793","pert_iname":"tinidazole","canonical_smiles":"CCS(=O)(=O)CCn1c(C)ncc1[N+]([O-])=O","inchi_key":"HJLSLZFTEKNLFI-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5479","chembl_id":"CHEMBL1220","molregno":222633,"PubChem_ID":5479,"DrugBank_ID":"DB00911","pref_name":"TINIDAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2004,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1970,"availability_type":1,"usan_stem":"-nidazole","usan_stem_definition":"antiprotozoal substances (metronidazole type)","indication_class":"Antiprotozoal","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"tinidazole","MOAclue":"Antiprotozoal","mergeMOA":"Antiprotozoal; DNA inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A33084557","pert_iname":"tioconazole","canonical_smiles":"Clc1sccc1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl","inchi_key":"QXHHHPZILQDDPS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5482","chembl_id":"CHEMBL1200438","molregno":674389,"PubChem_ID":5482,"DrugBank_ID":"DB01007","pref_name":"TIOCONAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1983,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"availability_type":2,"usan_stem":"-conazole","usan_stem_definition":"systemic antifungals (miconazole type)","indication_class":"Antifungal","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 51 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"tioconazole","mergeMOA":"Cytochrome P450 51 inhibitor","t_gn_sym":"CYP51A1","mergeTargets":"CYP51A1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Biological oxidations; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Metabolism; Metabolism of lipids; Metabolism of steroids; Nervous system development; Phase I - Functionalization of compounds; Regulation of cholesterol biosynthesis by SREBP (SREBF)"}
{"pert_id":"BRD-K75649340","pert_iname":"tioguanine","canonical_smiles":"Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1","inchi_key":"OTDJAMXESTUWLO-UUOKFMHZSA-N","is_touchstone":0,"pubchem_cid":"2724387","chembl_id":"CHEMBL283078","molregno":36863,"PubChem_ID":2724387,"pref_name":"THIOGUANOSINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tioguanine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63195589","pert_iname":"tipifarnib","canonical_smiles":"Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1ccc2n(C)c(=O)cc(-c3cccc(Cl)c3)c2c1","inchi_key":"PLHJCIYEEKOWNM-MHZLTWQESA-N","is_touchstone":1,"pubchem_cid":"9935249","chembl_id":"CHEMBL243659","molregno":389456,"PubChem_ID":9935249,"pref_name":"(S)-TIPIFARNIB","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tipifarnib","MOAclue":"Farnesyltransferase inhibitor","mergeMOA":"Farnesyltransferase inhibitor","t_gn_sym":"CHURC1-FNTB; FNTA; FNTB; RP11-598P20.5","mergeTargets":"CHURC1-FNTB; FNTA; FNTB; RP11-598P20.5","Ntar":4,"isLAD":false,"Target_pathway":"Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Inactivation, recovery and regulation of the phototransduction cascade; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; Sensory Perception; Signal Transduction; The phototransduction cascade; Visual phototransduction"}
{"pert_id":"BRD-A10039652","pert_iname":"tipranavir","canonical_smiles":"CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1","inchi_key":"MYXACKZCYFKMTE-JETRDCLMSA-N","NameAliasMer":"tipranavir","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92968657","pert_iname":"tirapazamine","canonical_smiles":"Nc1n[n+]([O-])c2ccccc2[n+]1[O-]","inchi_key":"ORYDPOVDJJZGHQ-UHFFFAOYSA-N","NameAliasMer":"tirapazamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51087630","pert_iname":"tirasemtiv","canonical_smiles":"CCC(CC)n1c2nc(cnc2[nH]c1=O)C#C","inchi_key":"RSQGZEAXODVTOL-UHFFFAOYSA-N","NameAliasMer":"tirasemtiv","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06335600","pert_iname":"tizanidine","canonical_smiles":"Clc1ccc2nsnc2c1NC1=NCCN1","inchi_key":"XFYDIVBRZNQMJC-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"114869","NameAliasMer":"tizanidine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA2B; ADRA2C; CYP1A2; NISCH","mergeTargets":"ADRA2B; ADRA2C; CYP1A2; NISCH","Ntar":4,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Aflatoxin activation and detoxification; Amine ligand-binding receptors; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; G alpha (i) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of lipids; Metabolism of proteins; Methylation; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RHO GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K29830875","pert_iname":"TL-AA09","canonical_smiles":"COC(=O)[C@@H]1[C@H](C(O)=O)[C@]2([C@H](N1C)c1ccccc1)C(=O)N(C(=O)NCc1ccccc1)c1ccc(cc21)C#Cc1ccc(OC)cc1","inchi_key":"ILKICCSVJUWBIY-ICKVEWNLSA-N","is_touchstone":0,"pubchem_cid":"73707385","NameAliasMer":"TL-AA09","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93060291","pert_iname":"TL-HRAS-24","canonical_smiles":"Cc1onc(C(=O)N2CCN(CC2)C(c2ccc(F)cc2)c2ccc(F)cc2)c1[N+]([O-])=O","inchi_key":"HSLDKGXOZPBJAD-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"49766518","chembl_id":"CHEMBL1951046","molregno":1280029,"PubChem_ID":49766518,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TL-HRAS-24","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15166186","pert_iname":"TL-HRAS-27","canonical_smiles":"COc1ccc(cc1)C(N1CCN(CC1)C(=O)c1noc(C)c1[N+]([O-])=O)c1ccc(OC)cc1","inchi_key":"VATZATKKARLDQT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"49766549","chembl_id":"CHEMBL1951047","molregno":1280030,"PubChem_ID":49766549,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TL-HRAS-27","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01877528","pert_iname":"TL-HRAS-61","canonical_smiles":"Cc1onc(C(=O)N2CCN(CC2)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1[N+]([O-])=O","inchi_key":"VIBHJPDPEVVDTB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"49766530","chembl_id":"CHEMBL1951048","molregno":1280031,"PubChem_ID":49766530,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TL-HRAS-61","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23353440","pert_iname":"TMI-15","canonical_smiles":"Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc4[nH]ccc4c3)C2","inchi_key":"APIXJNPBVWBSKY-GOSISDBHSA-N","is_touchstone":0,"pubchem_cid":"25044703","chembl_id":"CHEMBL398733","molregno":417529,"PubChem_ID":25044703,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TMI-15","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96342952","pert_iname":"tobramycin","canonical_smiles":"NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@@H]2O)[C@@H](N)C[C@@H]1O","inchi_key":"NLVFBUXFDBBNBW-RJHRXKMUSA-N","NameAliasMer":"tobramycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05619559","pert_iname":"tobramycin","canonical_smiles":"NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O","inchi_key":"NLVFBUXFDBBNBW-PBSUHMDJSA-N","NameAliasMer":"tobramycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68553471","pert_iname":"todralazine","canonical_smiles":"CCOC(=O)NNc1nncc2ccccc12","inchi_key":"WGZDBVOTUVNQFP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5501","chembl_id":"CHEMBL1079787","molregno":611682,"PubChem_ID":5501,"pref_name":"TODRALAZINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-dralazine","usan_stem_definition":"antihypertensives (hydrazine-phthalazines)","withdrawn_flag":0,"NameAliasMer":"todralazine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32164935","pert_iname":"tolazamide","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CCCCCC1","inchi_key":"OUDSBRTVNLOZBN-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5503","chembl_id":"CHEMBL817","molregno":56131,"PubChem_ID":5503,"DrugBank_ID":"DB00839","pref_name":"TOLAZAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1966,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":1,"indication_class":"Antidiabetic","withdrawn_flag":0,"mechanism_of_action":"Sulfonylurea receptor 1, Kir6.2 blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"tolazamide","MOAclue":"ATP channel blocker","mergeMOA":"ATP channel blocker; Sulfonylurea receptor 1, Kir6.2 blocker","t_gn_sym":"ABCC8; KCNJ1; KCNJ10; KCNJ11","mergeTargets":"ABCC8; KCNJ1; KCNJ10; KCNJ11","Ntar":4,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Cardiac conduction; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Potassium transport channels; Regulation of insulin secretion; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K50133271","pert_iname":"tolfenamic-acid","canonical_smiles":"Cc1c(Cl)cccc1Nc1ccccc1C(O)=O","inchi_key":"YEZNLOUZAIOMLT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"610479","chembl_id":"CHEMBL121626","molregno":199490,"PubChem_ID":610479,"DrugBank_ID":"DB09216","pref_name":"TOLFENAMIC ACID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-fenamic acid","usan_stem_definition":"anti-inflammatory agents (anthranilic acid derivatives) and their salts or esters","withdrawn_flag":0,"NameAliasMer":"tolfenamic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44273375","pert_iname":"tolnaftate","canonical_smiles":"CN(C(=S)Oc1ccc2ccccc2c1)c1cccc(C)c1","inchi_key":"FUSNMLFNXJSCDI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5510","chembl_id":"CHEMBL83668","molregno":134040,"PubChem_ID":5510,"DrugBank_ID":"DB00525","pref_name":"TOLNAFTATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":-1,"indication_class":"Antifungal","withdrawn_flag":0,"NameAliasMer":"tolnaftate","t_gn_sym":"SQLE","mergeTargets":"SQLE","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Cholesterol biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroids; Regulation of cholesterol biosynthesis by SREBP (SREBF)"}
{"pert_id":"BRD-K64514229","pert_iname":"toltrazuril","canonical_smiles":"Cc1cc(ccc1Oc1ccc(SC(F)(F)F)cc1)-n1c(=O)[nH]c(=O)n(C)c1=O","inchi_key":"OCINXEZVIIVXFU-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"68591","chembl_id":"CHEMBL2104931","molregno":1377201,"PubChem_ID":68591,"pref_name":"TOLTRAZURIL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1988,"indication_class":"Coccidiostat (veterinary)","withdrawn_flag":0,"NameAliasMer":"toltrazuril","MOAclue":"Antiprotozoal","mergeMOA":"Antiprotozoal","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36970462","pert_iname":"tonabersat","canonical_smiles":"CC(=O)c1ccc2OC(C)(C)[C@@H](O)[C@@H](NC(=O)c3ccc(F)c(Cl)c3)c2c1","inchi_key":"XLIIRNOPGJTBJD-ROUUACIJSA-N","NameAliasMer":"tonabersat","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91822704","pert_iname":"torcitabine","canonical_smiles":"Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1","inchi_key":"CKTSBUTUHBMZGZ-SHYZEUOFSA-N","NameAliasMer":"torcitabine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A41450521","pert_iname":"tosufloxacin","canonical_smiles":"NC1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F","inchi_key":"WUWFMDMBOJLQIV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"93858","chembl_id":"CHEMBL104270","molregno":171426,"PubChem_ID":93858,"pref_name":"TOSUFLOXACIN TOSYLATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tosufloxacin","MOAclue":"Bacterial DNA gyrase inhibitor","mergeMOA":"Bacterial DNA gyrase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A52805806","pert_iname":"totaralolal","canonical_smiles":"CC(C)c1c(O)ccc2c1CCC3[C@](C)(CCC[C@@]32C)C=O","inchi_key":"QMRLEXVAVRHWSE-IPNZSQQUSA-N","is_touchstone":0,"pubchem_cid":"6708512","NameAliasMer":"totaralolal","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17849083","pert_iname":"tranilast","canonical_smiles":"COc1ccc(C=CC(=O)Nc2ccccc2C(O)=O)cc1OC","inchi_key":"NZHGWWWHIYHZNX-CSKARUKUSA-N","is_touchstone":0,"pubchem_cid":"5282230","chembl_id":"CHEMBL415324","molregno":179594,"PubChem_ID":5282230,"DrugBank_ID":"DB07615","pref_name":"TRANILAST","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1985,"usan_stem":"-ast","usan_stem_definition":"antiasthmatics/antiallergics (not acting primarily as antihistamines)","indication_class":"Anti-Asthmatic","withdrawn_flag":0,"NameAliasMer":"tranilast","MOAclue":"Angiogenesis inhibitor","mergeMOA":"Angiogenesis inhibitor","t_gn_sym":"HPGDS; HRH1; IDO1; IFNG; IL10; IL2; IL4; SLC22A12; STS; TGFB1; TNF; TRPV2","mergeTargets":"HPGDS; HRH1; IDO1; IFNG; IL10; IL2; IL4; SLC22A12; STS; TGFB1; TNF; TRPV2","Ntar":12,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Biological oxidations; CD163 mediating an anti-inflammatory response; Cell surface interactions at the vascular wall; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Death Receptor Signalling; Defective SLC22A12 causes renal hypouricemia 1 (RHUC1); Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Downregulation of TGF-beta receptor signaling; ECM proteoglycans; Elastic fibre formation; Extracellular matrix organization; FCGR3A-mediated IL10 synthesis; Fatty acid metabolism; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Glutathione conjugation; Glycosphingolipid metabolism; Hemostasis; Histamine receptors; Immune System; Infectious disease; Influenza Infection; Influenza Virus Induced Apoptosis; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; Leishmania infection; Leishmania parasite growth and survival; Loss of Function of SMAD2/3 in Cancer; Loss of Function of TGFBR1 in Cancer; Loss of Function of TGFBR2 in Cancer; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of proteins; Molecules associated with elastic fibres; Non-integrin membrane-ECM interactions; Organic anion transport; Organic cation/anion/zwitterion transport; Phase II - Conjugation of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs); RUNX3 regulates CDKN1A transcription; RUNX3 regulates p14-ARF; Regulation of IFNG signaling; Regulation of RUNX3 expression and activity; Regulation of TNFR1 signaling; Response to elevated platelet cytosolic Ca2+; SLC transporter disorders; SLC-mediated transmembrane transport; SMAD2/3 Phosphorylation Motif Mutants in Cancer; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Sphingolipid metabolism; Stimuli-sensing channels; Syndecan interactions; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 KD Mutants in Cancer; TGFBR1 LBD Mutants in Cancer; TGFBR2 Kinase Domain Mutants in Cancer; TGFBR2 MSI Frameshift Mutants in Cancer; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRP channels; The activation of arylsulfatases; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Tryptophan catabolism; UCH proteinases"}
{"pert_id":"BRD-K19533706","pert_iname":"tranilast","canonical_smiles":"COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC","inchi_key":"NZHGWWWHIYHZNX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5282230","chembl_id":"CHEMBL415324","molregno":179594,"PubChem_ID":5282230,"DrugBank_ID":"DB07615","pref_name":"TRANILAST","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1985,"usan_stem":"-ast","usan_stem_definition":"antiasthmatics/antiallergics (not acting primarily as antihistamines)","indication_class":"Anti-Asthmatic","withdrawn_flag":0,"NameAliasMer":"tranilast","MOAclue":"Angiogenesis inhibitor","mergeMOA":"Angiogenesis inhibitor","t_gn_sym":"HPGDS; HRH1; IDO1; IFNG; IL10; IL2; IL4; SLC22A12; STS; TGFB1; TNF; TRPV2","mergeTargets":"HPGDS; HRH1; IDO1; IFNG; IL10; IL2; IL4; SLC22A12; STS; TGFB1; TNF; TRPV2","Ntar":12,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Biological oxidations; CD163 mediating an anti-inflammatory response; Cell surface interactions at the vascular wall; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Death Receptor Signalling; Defective SLC22A12 causes renal hypouricemia 1 (RHUC1); Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Downregulation of TGF-beta receptor signaling; ECM proteoglycans; Elastic fibre formation; Extracellular matrix organization; FCGR3A-mediated IL10 synthesis; Fatty acid metabolism; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Glutathione conjugation; Glycosphingolipid metabolism; Hemostasis; Histamine receptors; Immune System; Infectious disease; Influenza Infection; Influenza Virus Induced Apoptosis; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; Leishmania infection; Leishmania parasite growth and survival; Loss of Function of SMAD2/3 in Cancer; Loss of Function of TGFBR1 in Cancer; Loss of Function of TGFBR2 in Cancer; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of proteins; Molecules associated with elastic fibres; Non-integrin membrane-ECM interactions; Organic anion transport; Organic cation/anion/zwitterion transport; Phase II - Conjugation of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs); RUNX3 regulates CDKN1A transcription; RUNX3 regulates p14-ARF; Regulation of IFNG signaling; Regulation of RUNX3 expression and activity; Regulation of TNFR1 signaling; Response to elevated platelet cytosolic Ca2+; SLC transporter disorders; SLC-mediated transmembrane transport; SMAD2/3 Phosphorylation Motif Mutants in Cancer; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Sphingolipid metabolism; Stimuli-sensing channels; Syndecan interactions; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 KD Mutants in Cancer; TGFBR1 LBD Mutants in Cancer; TGFBR2 Kinase Domain Mutants in Cancer; TGFBR2 MSI Frameshift Mutants in Cancer; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRP channels; The activation of arylsulfatases; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Tryptophan catabolism; UCH proteinases"}
{"pert_id":"BRD-K37542305","pert_iname":"trans-bis-q","canonical_smiles":"C[N+](C)(C)Cc1cccc(c1)N=Nc1cccc(C[N+](C)(C)C)c1","inchi_key":"KCOSVQHBILQVFB-QURGRASLSA-N","is_touchstone":0,"pubchem_cid":"133795","NameAliasMer":"trans-bis-q","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08619838","pert_iname":"tremorine","canonical_smiles":"C(C#CCN1CCCC1)N1CCCC1","inchi_key":"JSUAJTLKVREZHV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5534","chembl_id":"CHEMBL1483237","molregno":907121,"PubChem_ID":5534,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tremorine","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A61856038","pert_iname":"tremulacin","canonical_smiles":"OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C3(O)C=CCCC3=O)[C@H](OC(=O)c4ccccc4)[C@@H](O)[C@@H]1O","inchi_key":"RCKCYCDBDYUIGM-LFMHJWGUSA-N","is_touchstone":1,"pubchem_cid":"442544","chembl_id":"CHEMBL462996","molregno":443227,"PubChem_ID":442544,"pref_name":"TREMULACIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tremulacin","MOAclue":"Lipoxygenase inhibitor","mergeMOA":"Lipoxygenase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84663978","pert_iname":"trequinsin","canonical_smiles":"COc1cc2CCn3c(cc(=N/c4c(C)cc(C)cc4C)n(C)c3=O)-c2cc1OC","inchi_key":"MCMSJVMUSBZUCN-YYDJUVGSSA-N","is_touchstone":1,"pubchem_cid":"5537","chembl_id":"CHEMBL588593","molregno":531421,"PubChem_ID":5537,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"trequinsin","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE4A; PDE4B; PDE4C; PDE4D; PDE5A; PTGIR","mergeTargets":"PDE4A; PDE4B; PDE4C; PDE4D; PDE5A; PTGIR","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); DARPP-32 events; Disease; Eicosanoid ligand-binding receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; Platelet homeostasis; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; cGMP effects"}
{"pert_id":"BRD-K80946661","pert_iname":"triacetylresveratrol","canonical_smiles":"CC(=O)Oc1ccc(/C=C/c2cc(OC(=O)C)cc(OC(=O)C)c2)cc1","inchi_key":"PDAYUJSOJIMKIS-SNAWJCMRSA-N","is_touchstone":0,"pubchem_cid":"5962587","chembl_id":"CHEMBL597744","molregno":599354,"PubChem_ID":5962587,"pref_name":"TRIACETYLRESVERATROL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"triacetylresveratrol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A51233382","pert_iname":"tribenoside","canonical_smiles":"CCOC1O[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O","inchi_key":"ULLNJSBQMBKOJH-RGWANQIKSA-N","is_touchstone":0,"pubchem_cid":"73707485","NameAliasMer":"tribenoside","MOAclue":"Anti-inflammatory; Capillary stabilizing agent","mergeMOA":"Anti-inflammatory; Capillary stabilizing agent","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A60294240","pert_iname":"tribenoside","canonical_smiles":"CCOC1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O","inchi_key":"ULLNJSBQMBKOJH-VIVFLBMVSA-N","is_touchstone":0,"pubchem_cid":"73707485","NameAliasMer":"tribenoside","MOAclue":"Anti-inflammatory; Capillary stabilizing agent","mergeMOA":"Anti-inflammatory; Capillary stabilizing agent","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88145757","pert_iname":"tributyltin","canonical_smiles":"CCCC[Sn](Cl)(CCCC)CCCC","inchi_key":"GCTFWCDSFPMHHS-UHFFFAOYSA-M","is_touchstone":0,"pubchem_cid":"15096","NameAliasMer":"tributyltin","t_gn_sym":"NCOA2","mergeTargets":"NCOA2","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; HATs acetylate histones; Heme signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription cofactors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K46435528","pert_iname":"trichloroethylene","canonical_smiles":"ClC=C(Cl)Cl","inchi_key":"XSTXAVWGXDQKEL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6575","chembl_id":"CHEMBL279816","molregno":16971,"PubChem_ID":6575,"DrugBank_ID":"DB13323","pref_name":"TRICHLOROETHYLENE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"trichloroethylene","t_gn_sym":"CYP2E1; GSTA1; GSTA2; GSTA3; GSTA4; GSTA5; GSTK1; GSTM1; GSTM2; GSTM3; GSTM4; GSTM5; GSTO1; GSTO2; GSTT1; GSTT2B; MGST1; MGST2; MGST3","mergeTargets":"CYP2E1; GSTA1; GSTA2; GSTA3; GSTA4; GSTA5; GSTK1; GSTM1; GSTM2; GSTM3; GSTM4; GSTM5; GSTO1; GSTO2; GSTT1; GSTT2B; MGST1; MGST2; MGST3","Ntar":19,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DHA-derived sulfido conjugates; Biosynthesis of maresin conjugates in tissue regeneration (MCTR); Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Glutathione conjugation; Heme degradation; Immune System; Innate Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Methylation; Neutrophil degranulation; Peroxisomal protein import; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Protein localization; Signaling by Interleukins; Vitamin C (ascorbate) metabolism; Xenobiotics"}
{"pert_id":"BRD-A22152765","pert_iname":"tridihexethyl","canonical_smiles":"CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1","inchi_key":"NPRHVSBSZMAEIN-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"20298","chembl_id":"CHEMBL1200771","molregno":674722,"PubChem_ID":20298,"pref_name":"TRIDIHEXETHYL CHLORIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1954,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"withdrawn_flag":0,"mechanism_of_action":"Muscarinic acetylcholine receptor M1 antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Role in regulating gastric secretion, M1 likely involved","NameAliasMer":"tridihexethyl","mergeMOA":"Muscarinic acetylcholine receptor M1 antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37111771","pert_iname":"trientine","canonical_smiles":"NCCNCCNCCN","inchi_key":"VILCJCGEZXAXTO-UHFFFAOYSA-N","NameAliasMer":"trientine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07208025","pert_iname":"trimethoprim","canonical_smiles":"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC","inchi_key":"IEDVJHCEMCRBQM-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"5578","chembl_id":"CHEMBL22","molregno":1216,"PubChem_ID":5578,"DrugBank_ID":"DB00440","pref_name":"TRIMETHOPRIM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1973,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":1,"usan_stem":"-prim","usan_stem_definition":"antibacterials (trimethoprim type)","indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Bacterial dihydrofolate reductase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Broad spectrum","NameAliasMer":"trimethoprim","mergeMOA":"Bacterial dihydrofolate reductase inhibitor","t_gn_sym":"DHFR; PDF; TYMS","mergeTargets":"DHFR; PDF; TYMS","Ntar":3,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of cofactors; Metabolism of folate and pterines; Metabolism of nucleotides; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation"}
{"pert_id":"BRD-K53220666","pert_iname":"trimetozine","canonical_smiles":"COc1cc(cc(OC)c1OC)C(=O)N1CCOCC1","inchi_key":"XWVOEFLBOSSYGM-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"12478","chembl_id":"CHEMBL1697853","molregno":1078603,"PubChem_ID":12478,"pref_name":"TRIMETOZINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"indication_class":"Sedative-Hypnotic","withdrawn_flag":0,"NameAliasMer":"trimetozine","MOAclue":"Sedative","mergeMOA":"Sedative","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54790157","pert_iname":"trioxsalen","canonical_smiles":"Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1","inchi_key":"FMHHVULEAZTJMA-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5585","chembl_id":"CHEMBL1475","molregno":402531,"PubChem_ID":5585,"DrugBank_ID":"DB04571","pref_name":"TRIOXSALEN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1964,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1965,"availability_type":0,"usan_stem":"-sal-","usan_stem_definition":"anti-inflammatory agents (salicylic acid derivatives)","indication_class":"Pigmentation Agent","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Photodynamic therapy","NameAliasMer":"trioxsalen","MOAclue":"DNA synthesis inhibitor","mergeMOA":"DNA synthesis inhibitor; DNA inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78683072","pert_iname":"triphenyl-tin","canonical_smiles":"Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1","inchi_key":"NJVOZLGKTAPUTQ-UHFFFAOYSA-M","is_touchstone":0,"pubchem_cid":"12540","NameAliasMer":"triphenyl-tin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81258678","pert_iname":"triptolide","canonical_smiles":"CC(C)[C@@]12O[C@@H]1[C@@H]1O[C@]11[C@]3(O[C@@H]3C[C@@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O","inchi_key":"DFBIRQPKNDILPW-LKUXBXJISA-N","is_touchstone":1,"pubchem_cid":"16220015","NameAliasMer":"triptolide","MOAclue":"RNA polymerase inhibitor","mergeMOA":"RNA polymerase inhibitor","t_gn_sym":"RELA","mergeTargets":"RELA","Ntar":1,"isLAD":true,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Leishmania infection; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K39484304","pert_iname":"triptolide","canonical_smiles":"CC(C)[C@@]12O[C@H]2[C@@H]3O[C@]34[C@]5(O[C@H]5C[C@H]6C7=C(CC[C@@]64C)C(=O)OC7)[C@@H]1O","inchi_key":"DFBIRQPKNDILPW-CIVMWXNOSA-N","is_touchstone":1,"pubchem_cid":"16220015","NameAliasMer":"triptolide","MOAclue":"RNA polymerase inhibitor","mergeMOA":"RNA polymerase inhibitor","t_gn_sym":"RELA","mergeTargets":"RELA","Ntar":1,"isLAD":true,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Leishmania infection; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A13122391","pert_iname":"triptolide","canonical_smiles":"CC(C)[C@@]12O[C@H]2[C@@H]3O[C@]34[C@]5(O[C@H]5CC6C7=C(CC[C@@]64C)C(=O)OC7)[C@@H]1O","inchi_key":"DFBIRQPKNDILPW-KTGKZQHOSA-N","is_touchstone":1,"pubchem_cid":"16220015","NameAliasMer":"triptolide","MOAclue":"RNA polymerase inhibitor","mergeMOA":"RNA polymerase inhibitor","t_gn_sym":"RELA","mergeTargets":"RELA","Ntar":1,"isLAD":true,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Leishmania infection; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A17846016","pert_iname":"trolox","canonical_smiles":"Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O","inchi_key":"GLEVLJDDWXEYCO-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"40634","chembl_id":"CHEMBL153","molregno":49506,"PubChem_ID":40634,"pref_name":"TROLOX","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"trolox","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K91422571","pert_iname":"tromaril","canonical_smiles":"OC(=O)c1ccccc1NCCc1ccccc1","inchi_key":"HLNLBEFKHHCAMV-UHFFFAOYSA-N","NameAliasMer":"tromaril","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A98838152","pert_iname":"tropapride","canonical_smiles":"COc1cccc(C(=O)N[C@@H]2CC3CC[C@H](C2)N3Cc2ccccc2)c1OC","inchi_key":"PCIWCYUKRZFCMF-PAMZHZACSA-N","is_touchstone":0,"pubchem_cid":"73707589","NameAliasMer":"tropapride","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00494077","pert_iname":"trovafloxacin","canonical_smiles":"N[C@H]1[C@@H]2CN(C[C@H]12)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F","inchi_key":"WVPSKSLAZQPAKQ-CDMJZVDBSA-N","NameAliasMer":"trovafloxacin","t_gn_sym":"TOP2A","mergeTargets":"TOP2A","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-A74160776","pert_iname":"troxerutin","canonical_smiles":"C[C@@H]1O[C@@H](OC[C@H]2OC(Oc3c(oc4cc(OCCO)cc(O)c4c3=O)-c3ccc(OCCO)c(OCCO)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O","inchi_key":"IYVFNTXFRYQLRP-IIXSESAUSA-N","NameAliasMer":"troxerutin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A68589262","pert_iname":"troxipide","canonical_smiles":"COc1cc(cc(OC)c1OC)C(=O)NC1CCCNC1","inchi_key":"YSIITVVESCNIPR-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5597","chembl_id":"CHEMBL1566956","molregno":990840,"PubChem_ID":5597,"DrugBank_ID":"DB13419","pref_name":"TROXIPIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"troxipide","MOAclue":"Glucosamine synthetase stimulant","mergeMOA":"Glucosamine synthetase stimulant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83776863","pert_iname":"tryptophan","canonical_smiles":"N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O","inchi_key":"QIVBCDIJIAJPQS-VIFPVBQESA-N","NameAliasMer":"tryptophan","t_gn_sym":"AFMID; AGO2; AVIL; B2M; BLMH; CALR; CCBL1; CNDP2; CNOT1; DAO; DDC; DDO; ERAP1; ERAP2; GGCT; HLA-A; HLA-B; HLA-C; HLA-G; IDO1; IDO2; IL4I1; LNPEP; MBD2; NPEPPS; PDIA3; PSMA1; PSMA3; PSMA4; PSMA5; PSMA6; PSMA7; PSMA8; PSMB1; PSMB10; PSMB11; PSMB2; PSMB3; PSMB4; PSMB5; PSMB6; PSMB7; PSMC1; PSMC2; PSMC3; PSMC4; PSMC5; PSMC6; PSMD1; PSMD10; PSMD11; PSMD12; PSMD13; PSMD14; PSMD2; PSMD3; PSMD4; PSMD5; PSMD6; PSMD7; PSMD8; PSMD9; PSME1; PSME2; PSME3; PSME4; PSMF1; RPS27A; RQCD1; SEC61A1; SEC61A2; SEC61B; SEC61G; SLC16A10; SLC3A2; SLC6A19; SLC7A5; SLC7A8; TAS1R2; TAS1R3; TDO2; TPH1; TPH2; TPP2; UBA52; UBB; UBC; VEGFA; VIL1; WARS; WARS2","mergeTargets":"AFMID; AGO2; AVIL; B2M; BLMH; CALR; CCBL1; CNDP2; CNOT1; DAO; DDC; DDO; ERAP1; ERAP2; GGCT; HLA-A; HLA-B; HLA-C; HLA-G; IDO1; IDO2; IL4I1; LNPEP; MBD2; NPEPPS; PDIA3; PSMA1; PSMA3; PSMA4; PSMA5; PSMA6; PSMA7; PSMA8; PSMB1; PSMB10; PSMB11; PSMB2; PSMB3; PSMB4; PSMB5; PSMB6; PSMB7; PSMC1; PSMC2; PSMC3; PSMC4; PSMC5; PSMC6; PSMD1; PSMD10; PSMD11; PSMD12; PSMD13; PSMD14; PSMD2; PSMD3; PSMD4; PSMD5; PSMD6; PSMD7; PSMD8; PSMD9; PSME1; PSME2; PSME3; PSME4; PSMF1; RPS27A; RQCD1; SEC61A1; SEC61A2; SEC61B; SEC61G; SLC16A10; SLC3A2; SLC6A19; SLC7A5; SLC7A8; TAS1R2; TAS1R3; TDO2; TPH1; TPH2; TPP2; UBA52; UBB; UBC; VEGFA; VIL1; WARS; WARS2","Ntar":91,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; APC-Cdc20 mediated degradation of Nek2A; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of Securin; APC/C:Cdc20 mediated degradation of mitotic proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; ATF6 (ATF6-alpha) activates chaperone genes; ATF6 (ATF6-alpha) activates chaperones; AUF1 (hnRNP D0) binds and destabilizes mRNA; Activated NOTCH1 Transmits Signal to the Nucleus; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of HOX genes during differentiation; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NF-kappaB in B cells; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of the mRNA upon binding of the cap-binding complex and eIFs, and subsequent binding to 43S; Adaptive Immune System; Aggrephagy; Alpha-protein kinase 1 signaling pathway; Amino acid transport across the plasma membrane; Amyloid fiber formation; Antigen Presentation: Folding, assembly and peptide loading of class I MHC; Antigen processing-Cross presentation; Antigen processing: Ubiquitination & Proteasome degradation; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Asparagine N-linked glycosylation; Assembly Of The HIV Virion; Assembly of Viral Components at the Budding Site; Assembly of the pre-replicative complex; Asymmetric localization of PCP proteins; Attenuation phase; Autodegradation of Cdh1 by Cdh1:APC/C; Autodegradation of the E3 ubiquitin ligase COP1; Autophagy; Axon guidance; Basigin interactions; Beta-catenin independent WNT signaling; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Budding and maturation of HIV virion; C-type lectin receptors (CLRs); CDK-mediated phosphorylation and removal of Cdc6; CDT1 association with the CDC6:ORC:origin complex; CLEC7A (Dectin-1) signaling; Ca2+ pathway; Calnexin/calreticulin cycle; Cap-dependent Translation Initiation; Cargo recognition for clathrin-mediated endocytosis; Catecholamine biosynthesis; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular response to chemical stress; Cellular response to heat stress; Cellular response to hypoxia; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Circadian Clock; Class C/3 (Metabotropic glutamate/pheromone receptors); Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Competing endogenous RNAs (ceRNAs) regulate PTEN translation; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by NOTCH1 HD Domain Mutants; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cross-presentation of soluble exogenous antigens (endosomes); Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Cytosolic sensors of pathogen-associated DNA; DAP12 interactions; DAP12 signaling; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Damage Bypass; DNA Damage Recognition in GG-NER; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Deactivation of the beta-catenin transactivating complex; Deadenylation of mRNA; Deadenylation-dependent mRNA decay; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Defective CFTR causes cystic fibrosis; Defective SLC6A19 causes Hartnup disorder (HND); Defective SLC7A7 causes lysinuric protein intolerance (LPI); Degradation of AXIN; Degradation of DVL; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Deubiquitination; Developmental Biology; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Downregulation of TGF-beta receptor signaling; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); Dual Incision in GG-NER; Dual incision in TC-NER; E3 ubiquitin ligases ubiquitinate target proteins; EGFR downregulation; ER Quality Control Compartment (ERQC); ER-Phagosome pathway; ESR-mediated signaling; Endosomal Sorting Complex Required For Transport (ESCRT); Endosomal/Vacuolar pathway; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FCERI mediated NF-kB activation; FLT3 Signaling; FLT3 signaling by CBL mutants; FLT3 signaling in disease; Fanconi Anemia Pathway; Fc epsilon receptor (FCERI) signaling; Formation of Incision Complex in GG-NER; Formation of TC-NER Pre-Incision Complex; Formation of a pool of free 40S subunits; Formation of the ternary complex, and subsequently, the 43S complex; G alpha (i) signalling events; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; GPCR ligand binding; GTP hydrolysis and joining of the 60S ribosomal subunit; Gap-filling DNA repair synthesis and ligation in GG-NER; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene Silencing by RNA; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); Glutathione conjugation; Glutathione synthesis and recycling; Glycogen metabolism; Glycogen storage diseases; Glycogen synthesis; Glyoxylate metabolism and glycine degradation; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HIV Life Cycle; HSF1 activation; HSF1-dependent transactivation; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hemostasis; Hh mutants abrogate ligand secretion; Hh mutants are degraded by ERAD; Homology Directed Repair; Host Interactions of HIV factors; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; ISG15 antiviral mechanism; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Inactivation of CSF3 (G-CSF) signaling; Infection with Mycobacterium tuberculosis; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; InlA-mediated entry of Listeria monocytogenes into host cells; InlB-mediated entry of Listeria monocytogenes into host cell; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Ion channel transport; Iron uptake and transport; Josephin domain DUBs; L13a-mediated translational silencing of Ceruloplasmin expression; Late Phase of HIV Life Cycle; Late endosomal microautophagy; Listeria monocytogenes entry into host cells; M Phase; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK6/MAPK4 signaling; Macroautophagy; Major pathway of rRNA processing in the nucleolus and cytosol; Maturation of protein E; Membrane Trafficking; Membrane binding and targetting of GAG proteins; Metabolism; Metabolism of RNA; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of polyamines; Metabolism of proteins; Metalloprotease DUBs; MicroRNA (miRNA) biogenesis; Mitochondrial tRNA aminoacylation; Mitophagy; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Modulation by Mtb of host immune system; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myoclonic epilepsy of Lafora; N-glycan trimming in the ER and Calnexin/Calreticulin cycle; NF-kB is activated and signals survival; NGF-stimulated transcription; NIK-->noncanonical NF-kB signaling; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH2 Activation and Transmission of Signal to the Nucleus; NOTCH3 Activation and Transmission of Signal to the Nucleus; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; NRIF signals cell death from the nucleus; Na+/Cl- dependent neurotransmitter transporters; Neddylation; Nef mediated downregulation of MHC class I complex cell surface expression; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative epigenetic regulation of rRNA expression; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of MAPK pathway; Negative regulation of MET activity; Negative regulation of NOTCH4 signaling; Negative regulators of DDX58/IFIH1 signaling; Nervous system development; Neutrophil degranulation; NoRC negatively regulates rRNA expression; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); Nuclear Events (kinase and transcription factor activation); Nucleotide Excision Repair; Oncogene Induced Senescence; Orc1 removal from chromatin; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PCP/CE pathway; PINK1-PRKN Mediated Mitophagy; PIP3 activates AKT signaling; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Peptide chain elongation; Peroxisomal protein import; Pexophagy; Phase II - Conjugation of compounds; Phenylalanine and tyrosine metabolism; Phenylalanine metabolism; Platelet activation, signaling and aggregation; Platelet degranulation; Post-transcriptional silencing by small RNAs; Post-translational protein modification; Potential therapeutics for SARS; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Prevention of phagosomal-lysosomal fusion; Processing of DNA double-strand break ends; Programmed Cell Death; Protein localization; Protein ubiquitination; RAF/MAP kinase cascade; RIPK1-mediated regulated necrosis; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; ROS sensing by NFE2L2; RUNX1 regulates transcription of genes involved in differentiation of HSCs; Recognition of DNA damage by PCNA-containing replication complex; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulated Necrosis; Regulation of APC/C activators between G1/S and early anaphase; Regulation of Apoptosis; Regulation of BACH1 activity; Regulation of FZD by ubiquitination; Regulation of HMOX1 expression and activity; Regulation of HSF1-mediated heat shock response; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN localization; Regulation of PTEN mRNA translation; Regulation of PTEN stability and activity; Regulation of RAS by GAPs; Regulation of RUNX1 Expression and Activity; Regulation of RUNX2 expression and activity; Regulation of RUNX3 expression and activity; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of activated PAK-2p34 by proteasome mediated degradation; Regulation of expression of SLITs and ROBOs; Regulation of gene expression by Hypoxia-inducible Factor; Regulation of innate immune responses to cytosolic DNA; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Regulation of necroptotic cell death; Regulation of ornithine decarboxylase (ODC); Response of EIF2AK4 (GCN2) to amino acid deficiency; Response of Mtb to phagocytosis; Response to elevated platelet cytosolic Ca2+; Ribosomal scanning and start codon recognition; S Phase; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SCF-beta-TrCP mediated degradation of Emi1; SLC transporter disorders; SLC-mediated transmembrane transport; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; SRP-dependent cotranslational protein targeting to membrane; Scavenging by Class A Receptors; Scavenging by Class F Receptors; Selective autophagy; Selenoamino acid metabolism; Selenocysteine synthesis; Senescence-Associated Secretory Phenotype (SASP); Separation of Sister Chromatids; Serotonin and melatonin biosynthesis; Signal Transduction; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD Domain Mutants in Cancer; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH2; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Small interfering RNA (siRNA) biogenesis; Spry regulation of FGF signaling; Stabilization of p53; Stimuli-sensing channels; Suppression of phagosomal maturation; Switching of origins to a post-replicative state; Synthesis And Processing Of GAG, GAGPOL Polyproteins; Synthesis of DNA; Synthesis of active ubiquitin: roles of E1 and E2 enzymes; TCF dependent signaling in response to WNT; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TICAM1, RIP1-mediated IKK complex recruitment; TICAM1,TRAF6-dependent induction of TAK1 complex; TICAM1-dependent activation of IRF3/IRF7; TNF signaling; TNFR2 non-canonical NF-kB pathway; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Cell Cycle Genes; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; Termination of translesion DNA synthesis; The role of GTSE1 in G2/M progression after G2 checkpoint; The role of Nef in HIV-1 replication and disease pathogenesis; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by small RNAs; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Translation; Translation initiation complex formation; Translation of Structural Proteins; Translesion Synthesis by POLH; Translesion synthesis by POLI; Translesion synthesis by POLK; Translesion synthesis by REV1; Translesion synthesis by Y family DNA polymerases bypasses lesions on DNA template; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Tryptophan catabolism; UCH proteinases; Ub-specific processing proteases; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; Unfolded Protein Response (UPR); VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; Vif-mediated degradation of APOBEC3G; Viral mRNA Translation; Virus Assembly and Release; Vpu mediated degradation of CD4; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB; rRNA processing; rRNA processing in the nucleus and cytosol; tRNA Aminoacylation"}
{"pert_id":"BRD-A07106394","pert_iname":"tryptophan","canonical_smiles":"NC(Cc1c[nH]c2ccccc12)C(=O)O","inchi_key":"QIVBCDIJIAJPQS-UHFFFAOYSA-N","NameAliasMer":"tryptophan","t_gn_sym":"AFMID; AGO2; AVIL; B2M; BLMH; CALR; CCBL1; CNDP2; CNOT1; DAO; DDC; DDO; ERAP1; ERAP2; GGCT; HLA-A; HLA-B; HLA-C; HLA-G; IDO1; IDO2; IL4I1; LNPEP; MBD2; NPEPPS; PDIA3; PSMA1; PSMA3; PSMA4; PSMA5; PSMA6; PSMA7; PSMA8; PSMB1; PSMB10; PSMB11; PSMB2; PSMB3; PSMB4; PSMB5; PSMB6; PSMB7; PSMC1; PSMC2; PSMC3; PSMC4; PSMC5; PSMC6; PSMD1; PSMD10; PSMD11; PSMD12; PSMD13; PSMD14; PSMD2; PSMD3; PSMD4; PSMD5; PSMD6; PSMD7; PSMD8; PSMD9; PSME1; PSME2; PSME3; PSME4; PSMF1; RPS27A; RQCD1; SEC61A1; SEC61A2; SEC61B; SEC61G; SLC16A10; SLC3A2; SLC6A19; SLC7A5; SLC7A8; TAS1R2; TAS1R3; TDO2; TPH1; TPH2; TPP2; UBA52; UBB; UBC; VEGFA; VIL1; WARS; WARS2","mergeTargets":"AFMID; AGO2; AVIL; B2M; BLMH; CALR; CCBL1; CNDP2; CNOT1; DAO; DDC; DDO; ERAP1; ERAP2; GGCT; HLA-A; HLA-B; HLA-C; HLA-G; IDO1; IDO2; IL4I1; LNPEP; MBD2; NPEPPS; PDIA3; PSMA1; PSMA3; PSMA4; PSMA5; PSMA6; PSMA7; PSMA8; PSMB1; PSMB10; PSMB11; PSMB2; PSMB3; PSMB4; PSMB5; PSMB6; PSMB7; PSMC1; PSMC2; PSMC3; PSMC4; PSMC5; PSMC6; PSMD1; PSMD10; PSMD11; PSMD12; PSMD13; PSMD14; PSMD2; PSMD3; PSMD4; PSMD5; PSMD6; PSMD7; PSMD8; PSMD9; PSME1; PSME2; PSME3; PSME4; PSMF1; RPS27A; RQCD1; SEC61A1; SEC61A2; SEC61B; SEC61G; SLC16A10; SLC3A2; SLC6A19; SLC7A5; SLC7A8; TAS1R2; TAS1R3; TDO2; TPH1; TPH2; TPP2; UBA52; UBB; UBC; VEGFA; VIL1; WARS; WARS2","Ntar":91,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; APC-Cdc20 mediated degradation of Nek2A; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of Securin; APC/C:Cdc20 mediated degradation of mitotic proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; ATF6 (ATF6-alpha) activates chaperone genes; ATF6 (ATF6-alpha) activates chaperones; AUF1 (hnRNP D0) binds and destabilizes mRNA; Activated NOTCH1 Transmits Signal to the Nucleus; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of HOX genes during differentiation; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NF-kappaB in B cells; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of the mRNA upon binding of the cap-binding complex and eIFs, and subsequent binding to 43S; Adaptive Immune System; Aggrephagy; Alpha-protein kinase 1 signaling pathway; Amino acid transport across the plasma membrane; Amyloid fiber formation; Antigen Presentation: Folding, assembly and peptide loading of class I MHC; Antigen processing-Cross presentation; Antigen processing: Ubiquitination & Proteasome degradation; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Asparagine N-linked glycosylation; Assembly Of The HIV Virion; Assembly of Viral Components at the Budding Site; Assembly of the pre-replicative complex; Asymmetric localization of PCP proteins; Attenuation phase; Autodegradation of Cdh1 by Cdh1:APC/C; Autodegradation of the E3 ubiquitin ligase COP1; Autophagy; Axon guidance; Basigin interactions; Beta-catenin independent WNT signaling; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Budding and maturation of HIV virion; C-type lectin receptors (CLRs); CDK-mediated phosphorylation and removal of Cdc6; CDT1 association with the CDC6:ORC:origin complex; CLEC7A (Dectin-1) signaling; Ca2+ pathway; Calnexin/calreticulin cycle; Cap-dependent Translation Initiation; Cargo recognition for clathrin-mediated endocytosis; Catecholamine biosynthesis; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular response to chemical stress; Cellular response to heat stress; Cellular response to hypoxia; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Circadian Clock; Class C/3 (Metabotropic glutamate/pheromone receptors); Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Competing endogenous RNAs (ceRNAs) regulate PTEN translation; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by NOTCH1 HD Domain Mutants; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cross-presentation of soluble exogenous antigens (endosomes); Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Cytosolic sensors of pathogen-associated DNA; DAP12 interactions; DAP12 signaling; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Damage Bypass; DNA Damage Recognition in GG-NER; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Deactivation of the beta-catenin transactivating complex; Deadenylation of mRNA; Deadenylation-dependent mRNA decay; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Defective CFTR causes cystic fibrosis; Defective SLC6A19 causes Hartnup disorder (HND); Defective SLC7A7 causes lysinuric protein intolerance (LPI); Degradation of AXIN; Degradation of DVL; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Deubiquitination; Developmental Biology; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Downregulation of TGF-beta receptor signaling; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); Dual Incision in GG-NER; Dual incision in TC-NER; E3 ubiquitin ligases ubiquitinate target proteins; EGFR downregulation; ER Quality Control Compartment (ERQC); ER-Phagosome pathway; ESR-mediated signaling; Endosomal Sorting Complex Required For Transport (ESCRT); Endosomal/Vacuolar pathway; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FCERI mediated NF-kB activation; FLT3 Signaling; FLT3 signaling by CBL mutants; FLT3 signaling in disease; Fanconi Anemia Pathway; Fc epsilon receptor (FCERI) signaling; Formation of Incision Complex in GG-NER; Formation of TC-NER Pre-Incision Complex; Formation of a pool of free 40S subunits; Formation of the ternary complex, and subsequently, the 43S complex; G alpha (i) signalling events; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; GPCR ligand binding; GTP hydrolysis and joining of the 60S ribosomal subunit; Gap-filling DNA repair synthesis and ligation in GG-NER; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene Silencing by RNA; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); Glutathione conjugation; Glutathione synthesis and recycling; Glycogen metabolism; Glycogen storage diseases; Glycogen synthesis; Glyoxylate metabolism and glycine degradation; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HIV Life Cycle; HSF1 activation; HSF1-dependent transactivation; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hemostasis; Hh mutants abrogate ligand secretion; Hh mutants are degraded by ERAD; Homology Directed Repair; Host Interactions of HIV factors; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; ISG15 antiviral mechanism; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Inactivation of CSF3 (G-CSF) signaling; Infection with Mycobacterium tuberculosis; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; InlA-mediated entry of Listeria monocytogenes into host cells; InlB-mediated entry of Listeria monocytogenes into host cell; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Ion channel transport; Iron uptake and transport; Josephin domain DUBs; L13a-mediated translational silencing of Ceruloplasmin expression; Late Phase of HIV Life Cycle; Late endosomal microautophagy; Listeria monocytogenes entry into host cells; M Phase; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK6/MAPK4 signaling; Macroautophagy; Major pathway of rRNA processing in the nucleolus and cytosol; Maturation of protein E; Membrane Trafficking; Membrane binding and targetting of GAG proteins; Metabolism; Metabolism of RNA; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of polyamines; Metabolism of proteins; Metalloprotease DUBs; MicroRNA (miRNA) biogenesis; Mitochondrial tRNA aminoacylation; Mitophagy; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Modulation by Mtb of host immune system; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myoclonic epilepsy of Lafora; N-glycan trimming in the ER and Calnexin/Calreticulin cycle; NF-kB is activated and signals survival; NGF-stimulated transcription; NIK-->noncanonical NF-kB signaling; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH2 Activation and Transmission of Signal to the Nucleus; NOTCH3 Activation and Transmission of Signal to the Nucleus; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; NRIF signals cell death from the nucleus; Na+/Cl- dependent neurotransmitter transporters; Neddylation; Nef mediated downregulation of MHC class I complex cell surface expression; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative epigenetic regulation of rRNA expression; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of MAPK pathway; Negative regulation of MET activity; Negative regulation of NOTCH4 signaling; Negative regulators of DDX58/IFIH1 signaling; Nervous system development; Neutrophil degranulation; NoRC negatively regulates rRNA expression; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); Nuclear Events (kinase and transcription factor activation); Nucleotide Excision Repair; Oncogene Induced Senescence; Orc1 removal from chromatin; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PCP/CE pathway; PINK1-PRKN Mediated Mitophagy; PIP3 activates AKT signaling; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Peptide chain elongation; Peroxisomal protein import; Pexophagy; Phase II - Conjugation of compounds; Phenylalanine and tyrosine metabolism; Phenylalanine metabolism; Platelet activation, signaling and aggregation; Platelet degranulation; Post-transcriptional silencing by small RNAs; Post-translational protein modification; Potential therapeutics for SARS; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Prevention of phagosomal-lysosomal fusion; Processing of DNA double-strand break ends; Programmed Cell Death; Protein localization; Protein ubiquitination; RAF/MAP kinase cascade; RIPK1-mediated regulated necrosis; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; ROS sensing by NFE2L2; RUNX1 regulates transcription of genes involved in differentiation of HSCs; Recognition of DNA damage by PCNA-containing replication complex; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulated Necrosis; Regulation of APC/C activators between G1/S and early anaphase; Regulation of Apoptosis; Regulation of BACH1 activity; Regulation of FZD by ubiquitination; Regulation of HMOX1 expression and activity; Regulation of HSF1-mediated heat shock response; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN localization; Regulation of PTEN mRNA translation; Regulation of PTEN stability and activity; Regulation of RAS by GAPs; Regulation of RUNX1 Expression and Activity; Regulation of RUNX2 expression and activity; Regulation of RUNX3 expression and activity; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of activated PAK-2p34 by proteasome mediated degradation; Regulation of expression of SLITs and ROBOs; Regulation of gene expression by Hypoxia-inducible Factor; Regulation of innate immune responses to cytosolic DNA; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Regulation of necroptotic cell death; Regulation of ornithine decarboxylase (ODC); Response of EIF2AK4 (GCN2) to amino acid deficiency; Response of Mtb to phagocytosis; Response to elevated platelet cytosolic Ca2+; Ribosomal scanning and start codon recognition; S Phase; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SCF-beta-TrCP mediated degradation of Emi1; SLC transporter disorders; SLC-mediated transmembrane transport; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; SRP-dependent cotranslational protein targeting to membrane; Scavenging by Class A Receptors; Scavenging by Class F Receptors; Selective autophagy; Selenoamino acid metabolism; Selenocysteine synthesis; Senescence-Associated Secretory Phenotype (SASP); Separation of Sister Chromatids; Serotonin and melatonin biosynthesis; Signal Transduction; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD Domain Mutants in Cancer; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH2; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Small interfering RNA (siRNA) biogenesis; Spry regulation of FGF signaling; Stabilization of p53; Stimuli-sensing channels; Suppression of phagosomal maturation; Switching of origins to a post-replicative state; Synthesis And Processing Of GAG, GAGPOL Polyproteins; Synthesis of DNA; Synthesis of active ubiquitin: roles of E1 and E2 enzymes; TCF dependent signaling in response to WNT; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TICAM1, RIP1-mediated IKK complex recruitment; TICAM1,TRAF6-dependent induction of TAK1 complex; TICAM1-dependent activation of IRF3/IRF7; TNF signaling; TNFR2 non-canonical NF-kB pathway; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Cell Cycle Genes; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; Termination of translesion DNA synthesis; The role of GTSE1 in G2/M progression after G2 checkpoint; The role of Nef in HIV-1 replication and disease pathogenesis; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by small RNAs; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Translation; Translation initiation complex formation; Translation of Structural Proteins; Translesion Synthesis by POLH; Translesion synthesis by POLI; Translesion synthesis by POLK; Translesion synthesis by REV1; Translesion synthesis by Y family DNA polymerases bypasses lesions on DNA template; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Tryptophan catabolism; UCH proteinases; Ub-specific processing proteases; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; Unfolded Protein Response (UPR); VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; Vif-mediated degradation of APOBEC3G; Viral mRNA Translation; Virus Assembly and Release; Vpu mediated degradation of CD4; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB; rRNA processing; rRNA processing in the nucleus and cytosol; tRNA Aminoacylation"}
{"pert_id":"BRD-A02176148","pert_iname":"tubaic-acid","canonical_smiles":"CC(=C)C1Cc2c(O1)ccc(C(=O)O)c2O","inchi_key":"CMXGHLJKXLIMAQ-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3919910","chembl_id":"CHEMBL1479987","molregno":903871,"PubChem_ID":3919910,"pref_name":"TUBAIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tubaic-acid","MOAclue":"Mitochondrial complex I inhibitor; NADH-ubiquinone oxidoreductase (Complex I) inhibitor","mergeMOA":"Mitochondrial complex I inhibitor; NADH-ubiquinone oxidoreductase (Complex I) inhibitor","t_gn_sym":"MT-ND1","mergeTargets":"MT-ND1","Ntar":1,"isLAD":false,"Target_pathway":"Complex I biogenesis; Metabolism; Metabolism of RNA; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; The citric acid (TCA) cycle and respiratory electron transport; rRNA processing; rRNA processing in the mitochondrion; tRNA processing; tRNA processing in the mitochondrion"}
{"pert_id":"BRD-K96362535","pert_iname":"tubaic-acid","canonical_smiles":"COc1c(ccc2OC(C)(C)CCc12)C(=O)O","inchi_key":"LJMFGBZVIQCIAV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3919910","chembl_id":"CHEMBL1479987","molregno":903871,"PubChem_ID":3919910,"pref_name":"TUBAIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tubaic-acid","MOAclue":"Mitochondrial complex I inhibitor; NADH-ubiquinone oxidoreductase (Complex I) inhibitor","mergeMOA":"Mitochondrial complex I inhibitor; NADH-ubiquinone oxidoreductase (Complex I) inhibitor","t_gn_sym":"MT-ND1","mergeTargets":"MT-ND1","Ntar":1,"isLAD":false,"Target_pathway":"Complex I biogenesis; Metabolism; Metabolism of RNA; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; The citric acid (TCA) cycle and respiratory electron transport; rRNA processing; rRNA processing in the mitochondrion; tRNA processing; tRNA processing in the mitochondrion"}
{"pert_id":"BRD-K79070828","pert_iname":"TUL-XIX029","canonical_smiles":"Cc1cncc2cccc(c12)S(=O)(=O)N3CC[C@@H](N)C3","inchi_key":"LEVLNVWBEBXEIX-GFCCVEGCSA-N","is_touchstone":0,"pubchem_cid":"67243342","NameAliasMer":"TUL-XIX029","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96640811","pert_iname":"TUL-XVIII076","canonical_smiles":"O=C(N1CCCNCC1)c2cccc3cnccc23","inchi_key":"UBZQRRLIMHAJAE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707370","NameAliasMer":"TUL-XVIII076","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35669573","pert_iname":"TUL-XX023","canonical_smiles":"Cc1cncc2cccc(c12)S(=O)(=O)N[C@H]3CCNC3","inchi_key":"ILEDKNBEZITSIP-LBPRGKRZSA-N","is_touchstone":0,"pubchem_cid":"54596143","NameAliasMer":"TUL-XX023","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18964980","pert_iname":"TUL-XX025TFA","canonical_smiles":"Cc1cncc2cccc(c12)S(=O)(=O)N[C@H]1CN[C@H](CO)C1","inchi_key":"RYYWECOTRQGHHB-OLZOCXBDSA-N","is_touchstone":0,"pubchem_cid":"53245442","NameAliasMer":"TUL-XX025TFA","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22828899","pert_iname":"TUL-XXI039","canonical_smiles":"CC(=O)NC[C@@H]1C[C@H](CN1)NS(=O)(=O)c1cccc2cncc(C)c12","inchi_key":"KAAADIFKRHNJHA-LSDHHAIUSA-N","is_touchstone":1,"pubchem_cid":"53245473","chembl_id":"CHEMBL2203525","molregno":1443130,"PubChem_ID":53245473,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TUL-XXI039","MOAclue":"Serine/threonine kinase inhibitor","mergeMOA":"Serine/threonine kinase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19107160","pert_iname":"tylosin","canonical_smiles":"CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(=C[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)C","inchi_key":"WBPYTXDJUQJLPQ-GSDFIKGFSA-N","is_touchstone":0,"pubchem_cid":"66509091","NameAliasMer":"tylosin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46156294","pert_iname":"tyloxapol","canonical_smiles":"CC(C)(C)CC(C)(C)c1ccc(OCOCCOCCO)c(Cc2cc(cc(Cc3cc(ccc3OCOCCOCCO)C(C)(C)CC(C)(C)C)c2OCOCCOCCO)C(C)(C)CC(C)(C)C)c1","inchi_key":"ZLWMZCWKIALKPX-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"6604381","chembl_id":"CHEMBL1593743","molregno":1017627,"PubChem_ID":6604381,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tyloxapol","t_gn_sym":"LPL","mergeTargets":"LPL","Ntar":1,"isLAD":false,"Target_pathway":"Assembly of active LPL and LIPC lipase complexes; Chylomicron remodeling; Developmental Biology; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of vitamins and cofactors; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Retinoid metabolism and transport; Sensory Perception; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; Visual phototransduction"}
{"pert_id":"BRD-K49808142","pert_iname":"tyramine","canonical_smiles":"NCCc1ccc(OS(O)(=O)=O)cc1","inchi_key":"DYDUXGMDSXJQFT-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"153005","NameAliasMer":"tyramine","t_gn_sym":"AOC2; AOC3; DDC; TAAR1; TAAR2; TAAR5; TAAR6; TAAR8; TYR","mergeTargets":"AOC2; AOC3; DDC; TAAR1; TAAR2; TAAR5; TAAR6; TAAR8; TYR","Ntar":9,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Biological oxidations; Catecholamine biosynthesis; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Melanin biosynthesis; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Phase I - Functionalization of compounds; Serotonin and melatonin biosynthesis; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K48427617","pert_iname":"U-0124","canonical_smiles":"CS/C(=C(C#N)/C(=C(N)/SC)/[N+]#[C-])/N","inchi_key":"QRTOSWGHCGATQF-YMBWGVAGSA-N","is_touchstone":1,"pubchem_cid":"5354029","NameAliasMer":"U-0124","MOAclue":"MEK inhibitor","mergeMOA":"MEK inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A81795050","pert_iname":"U-18666A","canonical_smiles":"CCN(CC)CCOC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1","inchi_key":"DMZCCFMMPHJWQY-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"415541","chembl_id":"CHEMBL140280","molregno":233000,"PubChem_ID":415541,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"U-18666A","MOAclue":"Oxidosqualene cyclase inhibitor","mergeMOA":"Oxidosqualene cyclase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18757346","pert_iname":"U-46619","canonical_smiles":"CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=CCCCC(=O)O)[C@H]2CO[C@@H]1C2","inchi_key":"LQANGKSBLPMBTJ-BRSNVKEHSA-N","is_touchstone":1,"pubchem_cid":"5311493","chembl_id":"CHEMBL521784","molregno":483940,"PubChem_ID":5311493,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"U-46619","MOAclue":"Thromboxane receptor agonist","mergeMOA":"Thromboxane receptor agonist","t_gn_sym":"PTGDR; PTGDR2; PTGER1; PTGER2; PTGER3; PTGER4; PTGFR; PTGIR; TBXA2R","mergeTargets":"PTGDR; PTGDR2; PTGER1; PTGER2; PTGER3; PTGER4; PTGFR; PTGIR; TBXA2R","Ntar":9,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Platelet activation, signaling and aggregation; Platelet homeostasis; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; Signal Transduction; Signal amplification; Signaling by GPCR; Thromboxane signalling through TP receptor"}
{"pert_id":"BRD-A96897502","pert_iname":"U-74389F","canonical_smiles":"CC12CC=C3C(CCC4=CC(=O)C=CC43C)C2CC[C@@H]1C(=O)CN5CCN(CC5)c6cc(nc(n6)N7CCCC7)N8CCCC8","inchi_key":"LBGLGTAQLROFTM-PAHCNOFYSA-N","is_touchstone":1,"pubchem_cid":"6610303","chembl_id":"CHEMBL1436818","molregno":860702,"PubChem_ID":6610303,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"U-74389F","MOAclue":"Lipid peroxidase inhibitor","mergeMOA":"Lipid peroxidase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50325075","pert_iname":"UCL-2077","canonical_smiles":"C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cccnc1","inchi_key":"PQFNWDHABGBCHB-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"24868317","chembl_id":"CHEMBL1441661","molregno":865545,"PubChem_ID":24868317,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"UCL-2077","MOAclue":"Slow after hyperpolarization channel blocker","mergeMOA":"Slow after hyperpolarization channel blocker","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A71171460","pert_iname":"UGISS-186","canonical_smiles":"CC1CCC=C/[C@H]2OC34C=CCN(C(=O)[C@H]3N(CCCO)C(=O)[C@@H]4C2C(=O)O1)C(C)(C)C","inchi_key":"HEHTZOHUEZAKJK-FYOULYMHSA-N","is_touchstone":0,"pubchem_cid":"23777784","NameAliasMer":"UGISS-186","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96274284","pert_iname":"UGISS-451","canonical_smiles":"OCc1c(Cl)cccc1N2[C@@H](C(=O)NCc3ccccc3)[C@]4(O[C@H]5C=C4)[C@H]([C@@H]5C(=O)O)C2=O","inchi_key":"BSOCYPJRZOKXMA-YSKXDDPOSA-N","is_touchstone":0,"pubchem_cid":"24094187","NameAliasMer":"UGISS-451","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06294530","pert_iname":"UK-383367","canonical_smiles":"NC(=O)c1noc(n1)[C@H](CCCC1CCCCC1)CC(=O)NO","inchi_key":"ARJCBSRIPGJMAD-LLVKDONJSA-N","NameAliasMer":"UK-383367","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86856088","pert_iname":"UNC-0638","canonical_smiles":"CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)C5CCCCC5","inchi_key":"QOECJCJVIMVJGX-UHFFFAOYSA-N","NameAliasMer":"UNC-0638","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83189926","pert_iname":"UNC-1215","canonical_smiles":"O=C(N1CCC(CC1)N1CCCC1)c1ccc(C(=O)N2CCC(CC2)N2CCCC2)c(Nc2ccccc2)c1","inchi_key":"PQOOIERVZAXHBP-UHFFFAOYSA-N","NameAliasMer":"UNC-1215","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26989966","pert_iname":"UNC-1999","canonical_smiles":"CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(CC1)C(C)C","inchi_key":"DPJNKUOXBZSZAI-UHFFFAOYSA-N","NameAliasMer":"UNC-1999","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01773560","pert_iname":"UNC-2250","canonical_smiles":"CCCCNc1ncc(-c2ccc(CN3CCOCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1","inchi_key":"HSYSSKFCQHXOBP-MXVIHJGJSA-N","NameAliasMer":"UNC-2250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21906513","pert_iname":"UNC-669","canonical_smiles":"Brc1cncc(c1)C(=O)N1CCC(CC1)N1CCCC1","inchi_key":"CQERVFFAOOUFEQ-UHFFFAOYSA-N","NameAliasMer":"UNC-669","t_gn_sym":"L3MBTL1","mergeTargets":"L3MBTL1","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-A96820077","pert_iname":"ungerine","canonical_smiles":"CO[C@H]1C=C2CCN(C)[C@H]2C3[C@@H]1OC(=O)c4cc5OCOc5cc34","inchi_key":"DITOENWBJBNZSL-ORBLICNNSA-N","is_touchstone":0,"pubchem_cid":"23760135","chembl_id":"CHEMBL1622780","molregno":1045731,"PubChem_ID":23760135,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ungerine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10180294","pert_iname":"uracil-mustard","canonical_smiles":"Oc1ncc(N(CCCl)CCCl)c(O)n1","inchi_key":"IDPUKCWIGUEADI-UHFFFAOYSA-N","NameAliasMer":"uracil-mustard","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92169341","pert_iname":"URB-597","canonical_smiles":"NC(=O)c1cccc(c1)-c1cccc(OC(=O)NC2CCCCC2)c1","inchi_key":"ROFVXGGUISEHAM-UHFFFAOYSA-N","NameAliasMer":"URB-597","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88052444","pert_iname":"urea","canonical_smiles":"NC(N)=O","inchi_key":"XSQUKJJJFZCRTK-UHFFFAOYSA-N","NameAliasMer":"urea","t_gn_sym":"ARG1; CTNNB1","mergeTargets":"ARG1; CTNNB1","Ntar":2,"isLAD":false,"Target_pathway":"Adherens junctions interactions; Apoptosis; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Binding of TCF/LEF:CTNNB1 to target gene promoters; Ca2+ pathway; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Cytosolic sensors of pathogen-associated DNA; Deactivation of the beta-catenin transactivating complex; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Formation of the beta-catenin:TCF transactivating complex; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Incretin synthesis, secretion, and inactivation; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Listeria monocytogenes entry into host cells; Metabolism; Metabolism of amino acids and derivatives; Metabolism of proteins; Myogenesis; Neutrophil degranulation; Peptide hormone metabolism; Programmed Cell Death; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RNA Polymerase II Transcription; RUNX3 regulates WNT signaling; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; Signal Transduction; Signaling by CTNNB1 phospho-site mutants; Signaling by GSK3beta mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX3; Urea cycle; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability"}
{"pert_id":"BRD-K24297741","pert_iname":"urethane","canonical_smiles":"CCOC(N)=O","inchi_key":"JOYRKODLDBILNP-UHFFFAOYSA-N","NameAliasMer":"urethane","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62997315","pert_iname":"urosiol","canonical_smiles":"C[C@H](CCC(O)=O)[C@@H]1CC[C@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C","inchi_key":"RUDATBOHQWOJDD-XWPDASGUSA-N","is_touchstone":0,"pubchem_cid":"73707486","NameAliasMer":"urosiol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45245728","pert_iname":"ursodeoxycholyltaurine","canonical_smiles":"C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"BHTRKEVKTKCXOH-LBSADWJPSA-N","NameAliasMer":"ursodeoxycholyltaurine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87300616","pert_iname":"ursodiol","canonical_smiles":"C[C@H](CCC(O)=O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C","inchi_key":"RUDATBOHQWOJDD-QLEQUTGBSA-N","NameAliasMer":"ursodiol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A99182808","pert_iname":"usnic-acid","canonical_smiles":"CC(=O)C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@]2(C)C1=O","inchi_key":"CUCUKLJLRRAKFN-KKIBXBACSA-N","is_touchstone":0,"pubchem_cid":"122718","NameAliasMer":"usnic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23623013","pert_iname":"UTMB-00042","canonical_smiles":"COC(=O)C1=C(C[C@@H]2CC[C@H]1N2C(=O)NC3CCCCC3)c4cc5ccccc5s4","inchi_key":"AJGVGNIWSJDEIY-PKOBYXMFSA-N","is_touchstone":0,"pubchem_cid":"24747230","chembl_id":"CHEMBL1721185","molregno":1101916,"PubChem_ID":24747230,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"UTMB-00042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50297939","pert_iname":"UTMB-00530","canonical_smiles":"COc1ccc(cc1OC)[C@H]2CC(=O)C=C(C2)c3cccc4c5ccccc5sc34","inchi_key":"RVZKNQZODAWORS-QGZVFWFLSA-N","is_touchstone":0,"pubchem_cid":"44143772","chembl_id":"CHEMBL1714725","molregno":1095456,"PubChem_ID":44143772,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"UTMB-00530","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04431258","pert_iname":"Val-Val-Val","canonical_smiles":"CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O","inchi_key":"LSLXWOCIIFUZCQ-SRVKXCTJSA-N","is_touchstone":0,"pubchem_cid":"7020215","NameAliasMer":"Val-Val-Val","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46435977","pert_iname":"valaciclovir","canonical_smiles":"CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O","inchi_key":"HDOVUKNUBWVHOX-QMMMGPOBSA-N","is_touchstone":1,"pubchem_cid":"60772","NameAliasMer":"valaciclovir","MOAclue":"DNA polymerase inhibitor","mergeMOA":"DNA polymerase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96146874","pert_iname":"valproxam","canonical_smiles":"CCCC(CCC)C(=O)NO","inchi_key":"ROJGIRXXBBBMPL-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"88129","chembl_id":"CHEMBL186311","molregno":310810,"PubChem_ID":88129,"pref_name":"VALPROPYLHYDROXAMIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"valproxam","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46272620","pert_iname":"valyltryptophan","canonical_smiles":"CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","inchi_key":"LZDNBBYBDGBADK-KBPBESRZSA-N","is_touchstone":0,"pubchem_cid":"168182","NameAliasMer":"valyltryptophan","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A20794617","pert_iname":"vancomycin","canonical_smiles":"CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@H]5NC(=O)[C@@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)c(Cl)c2","inchi_key":"MYPYJXKWCTUITO-VRLGOXIYSA-N","is_touchstone":0,"pubchem_cid":"73707482","NameAliasMer":"vancomycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A10396145","pert_iname":"vanillyl-glycol","canonical_smiles":"COc1cc(CC(O)CO)ccc1O","inchi_key":"QGFJORGLNPWXMK-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"161566","NameAliasMer":"vanillyl-glycol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60923938","pert_iname":"veratridine","canonical_smiles":"COc1ccc(cc1OC)C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@@]3(C[C@@]6(O)[C@@H]7CN8C[C@@H](C)CC[C@H]8[C@@](C)(O)[C@@]7(O)[C@@H](O)C[C@@]56O)O[C@@]42O","inchi_key":"FVECELJHCSPHKY-YFUMOZOISA-N","is_touchstone":1,"pubchem_cid":"6280","chembl_id":"CHEMBL439496","molregno":372804,"PubChem_ID":6280,"pref_name":"VERATRIDINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"veratridine","MOAclue":"Sodium channel activator","mergeMOA":"Sodium channel activator","t_gn_sym":"SCN1A; SCN3A; SCN8A; SCN9A","mergeTargets":"SCN1A; SCN3A; SCN8A; SCN9A","Ntar":4,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-A26002865","pert_iname":"verrucarin-a","canonical_smiles":"CC1CCOC(=O)C=CC=C/C(=O)OC2CC3OC4C=C(C)CCC4(COC(=O)C1O)C2(C)C31CO1","inchi_key":"NLUGUZJQJYVUHS-GUBXDBFYSA-N","is_touchstone":1,"pubchem_cid":"104830","chembl_id":"CHEMBL1733059","molregno":1113790,"PubChem_ID":104830,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"verrucarin-a","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M45964048","pert_iname":"verteporfin","canonical_smiles":"COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@@H](C(=O)OC)[C@@]31C)C(=O)OC","inchi_key":"YTZALCGQUPRCGW-VKZOZCAPSA-N","is_touchstone":0,"pubchem_cid":"11980942","NameAliasMer":"verteporfin","MOAclue":"Photosensitizing agent","mergeMOA":"Photosensitizing agent","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A35782587","pert_iname":"verteporfin","canonical_smiles":"COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C(C(C(=O)OC)[C@@]31C)C(=O)OC","inchi_key":"ZQFGRJWRSLZCSQ-UHOWIMBOSA-N","is_touchstone":0,"pubchem_cid":"11980942","NameAliasMer":"verteporfin","MOAclue":"Photosensitizing agent","mergeMOA":"Photosensitizing agent","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40227168","pert_iname":"vinburnine","canonical_smiles":"CC[C@@]12CCCN3CCc4c([C@H]13)n(C(=O)C2)c1ccccc41","inchi_key":"WYJAPUKIYAZSEM-MOPGFXCFSA-N","is_touchstone":1,"pubchem_cid":"71203","chembl_id":"CHEMBL1892145","molregno":1232716,"PubChem_ID":71203,"DrugBank_ID":"DB13793","pref_name":"VINBURNINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"vin-","usan_stem_definition":"vinca alkaloids","withdrawn_flag":0,"NameAliasMer":"vinburnine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"CHRM1; CHRM4","mergeTargets":"CHRM1; CHRM4","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K40902647","pert_iname":"vincamine","canonical_smiles":"CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@](O)(C(=O)OC)n4c5ccccc35","inchi_key":"RXPRRQLKFXBCSJ-GIVPXCGWSA-N","is_touchstone":1,"pubchem_cid":"15376","chembl_id":"CHEMBL1165342","molregno":644928,"PubChem_ID":15376,"DrugBank_ID":"DB13374","pref_name":"VINCAMINE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"usan_stem":"vin-","usan_stem_definition":"vinca alkaloids","withdrawn_flag":1,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"It has been used therapeutically as a vasodilator and antihypertensive agent, particularly in cerebrovascular disorders. Vincamine relaxes the smooth muscle cells within the walls of blood vessels. This increases the blood flow to the brain which subsequently improves the supply of glucose, oxygen and other important nutrients. Also, Vincamine activates the locus coeruleus (LC), which is an area in the brain responsible for various physiological processes. These include stress, attention and arousal. The LC is a wakefulness-promoting centre that regulates the levels of alertness. Therefore, when Vincamine is ingested it affects the LC which results in a higher alertnes.","NameAliasMer":"vincamine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist; Unknown","t_gn_sym":"CHRM1; CHRM4","mergeTargets":"CHRM1; CHRM4","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K89704198","pert_iname":"vincamine","canonical_smiles":"CC[C@@]12CCCN3CCc4c([C@H]13)n(c1ccccc41)[C@@](O)(C2)C(=O)OC","inchi_key":"RXPRRQLKFXBCSJ-HLAWJBBLSA-N","is_touchstone":1,"pubchem_cid":"15376","chembl_id":"CHEMBL1165342","molregno":644928,"PubChem_ID":15376,"DrugBank_ID":"DB13374","pref_name":"VINCAMINE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"usan_stem":"vin-","usan_stem_definition":"vinca alkaloids","withdrawn_flag":1,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"It has been used therapeutically as a vasodilator and antihypertensive agent, particularly in cerebrovascular disorders. Vincamine relaxes the smooth muscle cells within the walls of blood vessels. This increases the blood flow to the brain which subsequently improves the supply of glucose, oxygen and other important nutrients. Also, Vincamine activates the locus coeruleus (LC), which is an area in the brain responsible for various physiological processes. These include stress, attention and arousal. The LC is a wakefulness-promoting centre that regulates the levels of alertness. Therefore, when Vincamine is ingested it affects the LC which results in a higher alertnes.","NameAliasMer":"vincamine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist; Unknown","t_gn_sym":"CHRM1; CHRM4","mergeTargets":"CHRM1; CHRM4","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K59753975","pert_iname":"vindesine","canonical_smiles":"CC[C@]1(O)C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](O)[C@]1(O)C(N)=O","inchi_key":"HHJUWIANJFBDHT-KOTLKJBCSA-N","is_touchstone":1,"pubchem_cid":"40839","chembl_id":"CHEMBL219146","molregno":365111,"PubChem_ID":40839,"pref_name":"VINDESINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"indication_class":"Antineoplastic","withdrawn_flag":0,"NameAliasMer":"vindesine","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"TUBB; TUBB1","mergeTargets":"TUBB; TUBB1","Ntar":2,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Carboxyterminal post-translational modifications of tubulin; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Disease; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; SARS-CoV Infections; Sealing of the nuclear envelope (NE) by ESCRT-III"}
{"pert_id":"BRD-K88365400","pert_iname":"viomycin","canonical_smiles":"NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)=CNC(N)=O)[C@H]1C[C@H](O)N=C(N)N1","inchi_key":"GXFAIFRPOKBQRV-MTSIYCAOSA-N","is_touchstone":0,"pubchem_cid":"3037981","NameAliasMer":"viomycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A41941932","pert_iname":"vitexin","canonical_smiles":"OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccc(O)cc4","inchi_key":"SGEWCQFRYRRZDC-YWFAZRBLSA-N","is_touchstone":1,"pubchem_cid":"6713958","chembl_id":"CHEMBL1332209","molregno":756093,"PubChem_ID":6713958,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"vitexin","MOAclue":"Antioxidant","mergeMOA":"Antioxidant","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K89053832","pert_iname":"VLX-600","canonical_smiles":"CC(=NNc1nnc2c(n1)[nH]c1c(C)cccc21)c1ccccn1","inchi_key":"UQOSBPRTQFFUOA-NHDPSOOVSA-N","NameAliasMer":"VLX-600","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21071223","pert_iname":"VP-20629","canonical_smiles":"OC(=O)CCc1c[nH]c2ccccc12","inchi_key":"GOLXRNDWAUTYKT-UHFFFAOYSA-N","NameAliasMer":"VP-20629","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09877029","pert_iname":"VS-4718","canonical_smiles":"CNC(=O)c1ccccc1Nc1cc(Nc2ccc(cc2OC)N2CCOCC2)ncc1C(F)(F)F","inchi_key":"IGUBBWJDMLCRIK-UHFFFAOYSA-N","NameAliasMer":"VS-4718","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00624509","pert_iname":"VU-0011562","canonical_smiles":"C(OCc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1","inchi_key":"ARJVRZCHBXVMAC-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"2772764","NameAliasMer":"VU-0011562","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K81783531","pert_iname":"VX-222","canonical_smiles":"CC1CCC(CC1)C(=O)N(C1CCC(O)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C","inchi_key":"WPMJNLCLKAKMLA-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"24798764","chembl_id":"CHEMBL3182952","molregno":1672243,"PubChem_ID":24798764,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"VX-222","MOAclue":"HCV inhibitor","mergeMOA":"HCV inhibitor","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K41868777","pert_iname":"W-5","canonical_smiles":"NCCCCCCNS(=O)(=O)c1cccc2ccccc12","inchi_key":"FVJRBJIENDRNBE-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"4314","chembl_id":"CHEMBL1188431","molregno":662381,"PubChem_ID":4314,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"W-5","MOAclue":"Calmodulin antagonist","mergeMOA":"Calmodulin antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90259198","pert_iname":"W-7","canonical_smiles":"NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12","inchi_key":"IDEHCMNLNCJQST-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"124887","NameAliasMer":"W-7","MOAclue":"Calmodulin antagonist; Potassium channel blocker","mergeMOA":"Calmodulin antagonist; Potassium channel blocker","t_gn_sym":"CALM1; CALM2; KCNA5; KCNH2; TNNC1; TNNI3","mergeTargets":"CALM1; CALM2; KCNA5; KCNH2; TNNC1; TNNI3","Ntar":6,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; DAG and IP3 signaling; DARPP-32 events; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase 3 - rapid repolarisation; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Potassium Channels; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Striated Muscle Contraction; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; Voltage gated Potassium channels; eNOS activation"}
{"pert_id":"BRD-K37885773","pert_iname":"WAY-262611","canonical_smiles":"NCC1CCN(CC1)c1nccc(n1)-c1ccc2ccccc2c1","inchi_key":"QHLITPHIARVDJI-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"25199517","chembl_id":"CHEMBL570667","molregno":579253,"PubChem_ID":25199517,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WAY-262611","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74325648","pert_iname":"WAY-405","canonical_smiles":"C[C@H](CN(C(=O)C1CCCCC1)c1ccccn1)N1CCN(CC1)c1cccc2[nH]ccc12","inchi_key":"NNSYBEYJVBRLHO-OAQYLSRUSA-N","is_touchstone":0,"pubchem_cid":"11647989","NameAliasMer":"WAY-405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A23290232","pert_iname":"westcort","canonical_smiles":"CCCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C)C(=O)CO","inchi_key":"FZCHYNWYXKICIO-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5225092","NameAliasMer":"westcort","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U60236422","pert_iname":"WH-4-025","canonical_smiles":"restricted","inchi_key":"restricted","NameAliasMer":"WH-4-025","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50199947","pert_iname":"WH-4023","canonical_smiles":"COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(cc3)N3CCN(C)CC3)n2)c(OC)c1","inchi_key":"NBTNHSGBRGTFJS-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"11844351","chembl_id":"CHEMBL213100","molregno":356576,"PubChem_ID":11844351,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WH-4023","MOAclue":"SRC inhibitor","mergeMOA":"SRC inhibitor","t_gn_sym":"ABL1; LCK; SRC","mergeTargets":"ABL1; LCK; SRC","Ntar":3,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Autophagy; Axon guidance; C-type lectin receptors (CLRs); CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CLEC7A (Dectin-1) signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB4 signaling; Downstream TCR signaling; Downstream signal transduction; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ESR-mediated signaling; Ephrin signaling; Extra-nuclear estrogen signaling; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (s) signalling events; G1 Phase; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); HIV Infection; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; Immune System; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Integrin signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Intracellular signaling by second messengers; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Membrane Trafficking; Mitophagy; Mitotic G1 phase and G1/S transition; Myogenesis; NCAM signaling for neurite out-growth; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate WASPs and WAVEs; RHOH GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Receptor Mediated Mitophagy; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling pathway of L1; Regulation of KIT signaling; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of actin dynamics for phagocytic cup formation; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Role of ABL in ROBO-SLIT signaling; Selective autophagy; Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Spry regulation of FGF signaling; TCR signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; p130Cas linkage to MAPK signaling for integrins; p38MAPK events"}
{"pert_id":"BRD-U44618005","pert_iname":"WH-4023","canonical_smiles":"restricted","inchi_key":"restricted","is_touchstone":0,"pubchem_cid":"11844351","chembl_id":"CHEMBL213100","molregno":356576,"PubChem_ID":11844351,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WH-4023","MOAclue":"SRC inhibitor","mergeMOA":"SRC inhibitor","t_gn_sym":"ABL1; LCK; SRC","mergeTargets":"ABL1; LCK; SRC","Ntar":3,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Autophagy; Axon guidance; C-type lectin receptors (CLRs); CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CLEC7A (Dectin-1) signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB4 signaling; Downstream TCR signaling; Downstream signal transduction; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ESR-mediated signaling; Ephrin signaling; Extra-nuclear estrogen signaling; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (s) signalling events; G1 Phase; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); HIV Infection; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; Immune System; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Integrin signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Intracellular signaling by second messengers; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Membrane Trafficking; Mitophagy; Mitotic G1 phase and G1/S transition; Myogenesis; NCAM signaling for neurite out-growth; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate WASPs and WAVEs; RHOH GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Receptor Mediated Mitophagy; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling pathway of L1; Regulation of KIT signaling; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of actin dynamics for phagocytic cup formation; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Role of ABL in ROBO-SLIT signaling; Selective autophagy; Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Spry regulation of FGF signaling; TCR signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; p130Cas linkage to MAPK signaling for integrins; p38MAPK events"}
{"pert_id":"BRD-K29385665","pert_iname":"WH-4025","canonical_smiles":"COc1ccc(N(C(=O)Oc2cc(ccc2C)C(=O)Nc2cccc(c2)C(F)(F)F)c2ccnc(Nc3ccc(cc3)N3CCN(C)CC3)n2)c(OC)c1","inchi_key":"MWWDOHSKUDECFQ-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707529","NameAliasMer":"WH-4025","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05445342","pert_iname":"WP-1066","canonical_smiles":"C[C@H](NC(=O)C(=Cc1cccc(Br)n1)C#N)c1ccccc1","inchi_key":"VFUAJMPDXIRPKO-LQELWAHVSA-N","NameAliasMer":"WP-1066","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26669427","pert_iname":"WR-216174","canonical_smiles":"Fc1ccc(cc1)C(=O)/C=C/2C(=O)Nc3ccc(Br)cc23","inchi_key":"VVBIXEJMWRHSLL-JYRVWZFOSA-N","is_touchstone":1,"pubchem_cid":"10405323","NameAliasMer":"WR-216174","MOAclue":"PFMRK inhibitor","mergeMOA":"PFMRK inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16582605","pert_iname":"WY-01-034","canonical_smiles":"C[C@@H]1CC=CCCC(=O)N[C@@H](CC(=O)O1)c1ccccc1","inchi_key":"WZQFXUZVDOKBHE-MWDOINLKSA-N","is_touchstone":0,"pubchem_cid":"70680403","NameAliasMer":"WY-01-034","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45028728","pert_iname":"WY-01-045","canonical_smiles":"C[C@@H]1CC=CCCNC(=O)[C@@H](COC1=O)c1ccccc1","inchi_key":"LZTPXYPEJJPIML-LNMOPNHASA-N","is_touchstone":0,"pubchem_cid":"70680407","NameAliasMer":"WY-01-045","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43568579","pert_iname":"WZ-4-145","canonical_smiles":"COc1cc(OC)c(Cl)c(NC(=O)N(Cc2ccc(NC(=O)C=C)cc2)c2cc(Nc3ccc(cc3)N3CCN(C)CC3)ncn2)c1Cl","inchi_key":"SFLKJNSBBVSPFE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707531","chembl_id":"CHEMBL4092990","molregno":2232901,"PubChem_ID":73707531,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WZ-4-145","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"CSF1R; DDR1; EGFR; PDGFRA; TIE1","mergeTargets":"CSF1R; DDR1; EGFR; PDGFRA; TIE1","Ntar":5,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downstream signal transduction; Drug resistance of PDGFR mutants; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Imatinib-resistant PDGFR mutants; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; Non-integrin membrane-ECM interactions; Other interleukin signaling; PDGFR mutants bind TKIs; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regorafenib-resistant PDGFR mutants; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional Regulation by VENTX; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-U61997977","pert_iname":"WZ-4-145","canonical_smiles":"O=C(NC1=C(Cl)C(OC)=CC(OC)=C1Cl)N(CC2=CC=C(NC(C=C)=O)C=C2)C3=CC(NC4=CC=C(N5CCN(C)CC5)C=C4)=NC=N3","inchi_key":"SFLKJNSBBVSPFE-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707531","chembl_id":"CHEMBL4092990","molregno":2232901,"PubChem_ID":73707531,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WZ-4-145","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"CSF1R; DDR1; EGFR; PDGFRA; TIE1","mergeTargets":"CSF1R; DDR1; EGFR; PDGFRA; TIE1","Ntar":5,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downstream signal transduction; Drug resistance of PDGFR mutants; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Imatinib-resistant PDGFR mutants; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; Non-integrin membrane-ECM interactions; Other interleukin signaling; PDGFR mutants bind TKIs; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regorafenib-resistant PDGFR mutants; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional Regulation by VENTX; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-U25771771","pert_iname":"WZ-4-145","canonical_smiles":"restricted","inchi_key":"restricted","is_touchstone":0,"pubchem_cid":"73707531","chembl_id":"CHEMBL4092990","molregno":2232901,"PubChem_ID":73707531,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WZ-4-145","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"CSF1R; DDR1; EGFR; PDGFRA; TIE1","mergeTargets":"CSF1R; DDR1; EGFR; PDGFRA; TIE1","Ntar":5,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downstream signal transduction; Drug resistance of PDGFR mutants; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Imatinib-resistant PDGFR mutants; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; Non-integrin membrane-ECM interactions; Other interleukin signaling; PDGFR mutants bind TKIs; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regorafenib-resistant PDGFR mutants; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional Regulation by VENTX; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K25359048","pert_iname":"WZ-811","canonical_smiles":"C(Nc1ccccn1)c1ccc(CNc2ccccn2)cc1","inchi_key":"KBVFRXIGQQRMEF-UHFFFAOYSA-N","NameAliasMer":"WZ-811","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A01826957","pert_iname":"xanthinol","canonical_smiles":"CN(CCO)CC(O)Cn1cnc2n(C)c(=O)n(C)c(=O)c12","inchi_key":"DSFGXPJYDCSWTA-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"9912","chembl_id":"CHEMBL1560089","molregno":983973,"PubChem_ID":9912,"pref_name":"XANTHINOL NIACINATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1963,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"xanthinol","MOAclue":"Vasodilator","mergeMOA":"Vasodilator","t_gn_sym":"GAPDH; IDH3A; MDH2; NNT; OGDH; RPL3","mergeTargets":"GAPDH; IDH3A; MDH2; NNT; OGDH; RPL3","Ntar":6,"isLAD":false,"Target_pathway":"Axon guidance; Cap-dependent Translation Initiation; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Citric acid cycle (TCA cycle); Developmental Biology; Disease; Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; Formation of a pool of free 40S subunits; GTP hydrolysis and joining of the 60S ribosomal subunit; Gluconeogenesis; Glucose metabolism; Glycolysis; Glyoxylate metabolism and glycine degradation; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; L13a-mediated translational silencing of Ceruloplasmin expression; Lysine catabolism; Major pathway of rRNA processing in the nucleolus and cytosol; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of proteins; Nervous system development; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); Peptide chain elongation; Pyruvate metabolism and Citric Acid (TCA) cycle; Regulation of expression of SLITs and ROBOs; Response of EIF2AK4 (GCN2) to amino acid deficiency; SRP-dependent cotranslational protein targeting to membrane; Selenoamino acid metabolism; Selenocysteine synthesis; Signaling by ROBO receptors; The citric acid (TCA) cycle and respiratory electron transport; Translation; Viral mRNA Translation; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-K12260308","pert_iname":"xanthoxyline","canonical_smiles":"COc1cc(O)c(C(=O)C)c(OC)c1","inchi_key":"FBUBVLUPUDBFME-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"66654","chembl_id":"CHEMBL450288","molregno":462352,"PubChem_ID":66654,"pref_name":"XANTHOXYLIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"xanthoxyline","MOAclue":"Antifungal","mergeMOA":"Antifungal","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45875383","pert_iname":"XBD-173","canonical_smiles":"CCN(Cc1ccccc1)C(=O)Cn1c2nc(ncc2n(C)c1=O)-c1ccccc1","inchi_key":"NBMBIEOUVBHEBM-UHFFFAOYSA-N","NameAliasMer":"XBD-173","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A03506276","pert_iname":"XL-888","canonical_smiles":"CC[C@@H](C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(cn2)C(=O)C2CC2)c(C)cc1C(N)=O","inchi_key":"LHGWWAFKVCIILM-LAQKFSSHSA-N","NameAliasMer":"XL-888","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86274953","pert_iname":"XMD-132","canonical_smiles":"O=C(Nc1n[nH]c2cc(ccc12)-c1cccc(c1)C(=O)NC1CC1)C1CC1","inchi_key":"WBLZCNIEEVRRTG-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"68234129","chembl_id":"CHEMBL3188944","molregno":1678235,"PubChem_ID":68234129,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"XMD-132","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52721289","pert_iname":"XMD-1527","canonical_smiles":"COc1cc(ccc1Nc1nc(N)c(s1)C(=O)c1ccc(NC(=O)C=C)cc1)N1CCN(C)CC1","inchi_key":"VYWMWKFIDRIEPP-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"73707532","chembl_id":"CHEMBL4168671","molregno":2271702,"PubChem_ID":73707532,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"XMD-1527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38113518","pert_iname":"XMD-16144","canonical_smiles":"CN(C)CC=CC(=O)Nc1cccc(Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)c1","inchi_key":"XGICKGXGLUYWDW-MDWZMJQESA-N","is_touchstone":0,"pubchem_cid":"73707533","NameAliasMer":"XMD-16144","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U64521890","pert_iname":"XMD-16144","canonical_smiles":"O=C1C2=C(C=CC=C2)N(C)C3=NC(NC4=CC(NC(/C=C/CN(C)C)=O)=CC=C4)=NC=C3N1C","inchi_key":"XGICKGXGLUYWDW-MDWZMJQESA-N","is_touchstone":0,"pubchem_cid":"73707533","NameAliasMer":"XMD-16144","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21565985","pert_iname":"xylazine","canonical_smiles":"Cc1cccc(C)c1NC1=NCCCS1","inchi_key":"BPICBUSOMSTKRF-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"5707","chembl_id":"CHEMBL297362","molregno":65540,"PubChem_ID":5707,"DrugBank_ID":"DB11477","pref_name":"XYLAZINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1972,"usan_stem":"-lazine","usan_stem_definition":"antiarrhythmic/antianginal/antihypertensive agents, phthalazine like structure","indication_class":"Relaxant (muscle, veterinary); Analgesic","withdrawn_flag":0,"NameAliasMer":"xylazine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA2B; ADRA2C","mergeTargets":"ADRA2B; ADRA2C","Ntar":2,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K77876724","pert_iname":"YL-51","canonical_smiles":"CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)CCNC(C)=O)C(C)C)C(=O)N[C@]1(C)CCCC=C/CCC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O","inchi_key":"PDGWCICOBAAHML-VAFZWBSWSA-N","is_touchstone":0,"pubchem_cid":"73707435","NameAliasMer":"YL-51","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32737443","pert_iname":"YL-52","canonical_smiles":"CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)CCNC(C)=O)C(C)C)C(=O)N[C@]1(C)CCCC=C/CCC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O","inchi_key":"DNJXIKBPVUVUQW-ROMPLJNRSA-N","is_touchstone":0,"pubchem_cid":"73707436","NameAliasMer":"YL-52","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45878950","pert_iname":"YL-53","canonical_smiles":"CCCC[C@@H]1NC(=O)[C@@](C)(CCCC=C/CCC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)CCNC(C)=O)C(C)C)[C@@H](C)CC","inchi_key":"WIYXXSJAZGSVLH-QJUVQLQESA-N","is_touchstone":0,"pubchem_cid":"73707437","NameAliasMer":"YL-53","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58306044","pert_iname":"YL-54","canonical_smiles":"CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCNC(C)=O)C(=O)N[C@]1(C)CCCC=C/CCC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O","inchi_key":"RHVIOOGDCUZPSJ-DTPFTBJGSA-N","is_touchstone":0,"pubchem_cid":"73707438","NameAliasMer":"YL-54","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71199328","pert_iname":"YL-55","canonical_smiles":"CCCC[C@@H]1NC(=O)[C@@](C)(CCCC=C/CCC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCNC(C)=O)[C@@H](C)CC","inchi_key":"UKQJJDPQNQGHEW-DLCJFKKRSA-N","is_touchstone":0,"pubchem_cid":"73707439","NameAliasMer":"YL-55","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20514654","pert_iname":"YL-59","canonical_smiles":"CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCNC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@]1(C)CCCC=C/CCC[C@@](C)(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O","inchi_key":"GGLDQJNBYFODOM-HQYAZLBHSA-N","is_touchstone":0,"pubchem_cid":"73707440","NameAliasMer":"YL-59","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22507586","pert_iname":"YL-60","canonical_smiles":"CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCNC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@]1(C)CCCC=C/CCC[C@@](C)(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O","inchi_key":"CSGSLCIDEQTPMX-QACXXOHDSA-N","is_touchstone":0,"pubchem_cid":"73707441","NameAliasMer":"YL-60","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55473186","pert_iname":"YL-61","canonical_smiles":"CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)CCNC(C)=O)C(=O)N[C@]1(C)CCCC=C/CCC[C@@](C)(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(N)=O","inchi_key":"OQHLPAAWWGDXAW-GUFDHMHMSA-N","is_touchstone":0,"pubchem_cid":"73707442","NameAliasMer":"YL-61","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83932973","pert_iname":"YL-62","canonical_smiles":"CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(C)=O)C(=O)N[C@]1(C)CCCC=C/CCC[C@@](C)(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(N)=O","inchi_key":"ZEYVWTPUGCVPPJ-AYCOXTFHSA-N","is_touchstone":0,"pubchem_cid":"73707443","NameAliasMer":"YL-62","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48488978","pert_iname":"YM-201636","canonical_smiles":"Nc1ccc(cn1)C(=O)Nc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1","inchi_key":"YBPIBGNBHHGLEB-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"9956222","chembl_id":"CHEMBL2178735","molregno":1439533,"PubChem_ID":9956222,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"YM-201636","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A04026261","pert_iname":"YO-2","canonical_smiles":"CCCCCCCCNC(=O)C(Cc1ccc(OCc2ccncc2)cc1)NC(=O)C3CCC(CN)CC3","inchi_key":"ZBCXDUNUUKRQSV-UHFFFAOYSA-N","is_touchstone":0,"pubchem_cid":"10697355","NameAliasMer":"YO-2","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06208435","pert_iname":"YS-035","canonical_smiles":"COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC","inchi_key":"OXZMQFKVNVQMLI-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6917841","NameAliasMer":"YS-035","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54168243","pert_iname":"Z-36","canonical_smiles":"COc1ccc2[nH]cc(C=C3/C(=O)N(CCCN(C)C)c4ccc(F)cc34)c2c1","inchi_key":"CQNOITUXWKRVMB-JAIQZWGSSA-N","is_touchstone":0,"pubchem_cid":"71311634","NameAliasMer":"Z-36","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15935639","pert_iname":"z-leu3-VS","canonical_smiles":"CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)/C=C/S(=O)(=O)C","inchi_key":"DHLFJZAIZCMWEO-JDGFICQVSA-N","is_touchstone":1,"pubchem_cid":"5497183","chembl_id":"CHEMBL210901","molregno":348130,"PubChem_ID":5497183,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"z-leu3-VS","MOAclue":"Proteasome inhibitor","mergeMOA":"Proteasome inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85925969","pert_iname":"zalcitabine","canonical_smiles":"Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1","inchi_key":"WREGKURFCTUGRC-POYBYMJQSA-N","is_touchstone":1,"pubchem_cid":"24066","chembl_id":"CHEMBL853","molregno":65494,"PubChem_ID":24066,"DrugBank_ID":"DB00943","pref_name":"ZALCITABINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1992,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1991,"availability_type":0,"usan_stem":"-citabine","usan_stem_definition":"nucleoside antiviral or antineoplastic agents, cytarabine or azarabine derivatives","indication_class":"Antiviral","withdrawn_flag":0,"mechanism_of_action":"Human immunodeficiency virus type 1 reverse transcriptase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"zalcitabine","MOAclue":"Nucleoside reverse transcriptase inhibitor","mergeMOA":"Nucleoside reverse transcriptase inhibitor; Human immunodeficiency virus type 1 reverse transcriptase inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A00578795","pert_iname":"zaltoprofen","canonical_smiles":"CC(C(O)=O)c1ccc2Sc3ccccc3C(=O)Cc2c1","inchi_key":"MUXFZBHBYYYLTH-UHFFFAOYSA-N","NameAliasMer":"zaltoprofen","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A94796533","pert_iname":"zearalenone","canonical_smiles":"CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1","inchi_key":"MBMQEIFVQACCCH-XVNBXDOJSA-N","NameAliasMer":"zearalenone","Ntar":0,"isLAD":true}
{"pert_id":"BRD-A24381660","pert_iname":"zeranol","canonical_smiles":"CC1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1","inchi_key":"DWTTZBARDOXEAM-TYZXPVIJSA-N","is_touchstone":1,"pubchem_cid":"216284","chembl_id":"CHEMBL1399925","molregno":823809,"PubChem_ID":216284,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"zeranol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61860715","pert_iname":"ZG-10","canonical_smiles":"CN(C)CC=CC(=O)Nc1ccc(cc1)C(=O)Nc1cccc(Nc2nccc(n2)-c2cccnc2)c1","inchi_key":"VZEONOGFXYTZGT-WEVVVXLNSA-N","is_touchstone":0,"pubchem_cid":"57340680","chembl_id":"CHEMBL3393606","molregno":1827414,"PubChem_ID":57340680,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ZG-10","MOAclue":"JNK inhibitor","mergeMOA":"JNK inhibitor","t_gn_sym":"MAPK8","mergeTargets":"MAPK8","Ntar":1,"isLAD":false,"Target_pathway":"Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of the AP-1 family of transcription factors; Apoptosis; Axon guidance; Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Death Receptor Signalling; Developmental Biology; Disease; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-38 signaling; Intrinsic Pathway for Apoptosis; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nervous system development; Netrin-1 signaling; Oxidative Stress Induced Senescence; Programmed Cell Death; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Signal Transduction; Signaling by Interleukins; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; WNT5:FZD7-mediated leishmania damping; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-U51951544","pert_iname":"ZG-10","canonical_smiles":"restricted","inchi_key":"restricted","is_touchstone":0,"pubchem_cid":"57340680","chembl_id":"CHEMBL3393606","molregno":1827414,"PubChem_ID":57340680,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ZG-10","MOAclue":"JNK inhibitor","mergeMOA":"JNK inhibitor","t_gn_sym":"MAPK8","mergeTargets":"MAPK8","Ntar":1,"isLAD":false,"Target_pathway":"Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of the AP-1 family of transcription factors; Apoptosis; Axon guidance; Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Death Receptor Signalling; Developmental Biology; Disease; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-38 signaling; Intrinsic Pathway for Apoptosis; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nervous system development; Netrin-1 signaling; Oxidative Stress Induced Senescence; Programmed Cell Death; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Signal Transduction; Signaling by Interleukins; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; WNT5:FZD7-mediated leishmania damping; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K72903603","pert_iname":"zidovudine","canonical_smiles":"Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O","inchi_key":"HBOMLICNUCNMMY-XLPZGREQSA-N","is_touchstone":1,"pubchem_cid":"35370","chembl_id":"CHEMBL129","molregno":27307,"PubChem_ID":35370,"DrugBank_ID":"DB00495","pref_name":"ZIDOVUDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1987,"oral":1,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"-vudine","usan_stem_definition":"antineoplastics,antivirals (zidovudine group) (exception: edoxudine)","indication_class":"Antiviral","withdrawn_flag":0,"mechanism_of_action":"Human immunodeficiency virus type 1 reverse transcriptase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"zidovudine","MOAclue":"Reverse transcriptase inhibitor","mergeMOA":"Reverse transcriptase inhibitor; Human immunodeficiency virus type 1 reverse transcriptase inhibitor","t_gn_sym":"TERT; TK2","mergeTargets":"TERT; TK2","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Chromosome Maintenance; Extension of Telomeres; Formation of the beta-catenin:TCF transactivating complex; Metabolism; Metabolism of nucleotides; Nucleotide salvage; Pyrimidine salvage; Signal Transduction; Signaling by WNT; TCF dependent signaling in response to WNT; Telomere Extension By Telomerase; Telomere Maintenance"}
{"pert_id":"BRD-A33692381","pert_iname":"zidovudine","canonical_smiles":"Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O","inchi_key":"HBOMLICNUCNMMY-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"35370","chembl_id":"CHEMBL129","molregno":27307,"PubChem_ID":35370,"DrugBank_ID":"DB00495","pref_name":"ZIDOVUDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1987,"oral":1,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"-vudine","usan_stem_definition":"antineoplastics,antivirals (zidovudine group) (exception: edoxudine)","indication_class":"Antiviral","withdrawn_flag":0,"mechanism_of_action":"Human immunodeficiency virus type 1 reverse transcriptase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"zidovudine","MOAclue":"Reverse transcriptase inhibitor","mergeMOA":"Reverse transcriptase inhibitor; Human immunodeficiency virus type 1 reverse transcriptase inhibitor","t_gn_sym":"TERT; TK2","mergeTargets":"TERT; TK2","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Chromosome Maintenance; Extension of Telomeres; Formation of the beta-catenin:TCF transactivating complex; Metabolism; Metabolism of nucleotides; Nucleotide salvage; Pyrimidine salvage; Signal Transduction; Signaling by WNT; TCF dependent signaling in response to WNT; Telomere Extension By Telomerase; Telomere Maintenance"}
{"pert_id":"BRD-K05151076","pert_iname":"ZK-164015","canonical_smiles":"CCCCCS(=O)(=O)CCCCCCCCCCn1c(c(C)c2cc(O)ccc12)-c1ccc(O)cc1","inchi_key":"LYJSJVYJLZOMCD-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"9806489","chembl_id":"CHEMBL184074","molregno":308588,"PubChem_ID":9806489,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ZK-164015","MOAclue":"Estrogen receptor antagonist","mergeMOA":"Estrogen receptor antagonist","t_gn_sym":"ESR1; ESR2","mergeTargets":"ESR1; ESR2","Ntar":2,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K67525671","pert_iname":"ZK-200775","canonical_smiles":"OP(O)(=O)Cn1c2cc(N3CCOCC3)c(cc2[nH]c(=O)c1=O)C(F)(F)F","inchi_key":"WZMQMKNCWDCCMT-UHFFFAOYSA-N","NameAliasMer":"ZK-200775","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91825936","pert_iname":"ZK-811752","canonical_smiles":"C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O","inchi_key":"XQYASZNUFDVMFH-CQSZACIVSA-N","NameAliasMer":"ZK-811752","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A62209527","pert_iname":"ZM-226600","canonical_smiles":"CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccccc1)C(F)(F)F","inchi_key":"LJLXQHHFAKVTNP-UHFFFAOYSA-N","NameAliasMer":"ZM-226600","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73789395","pert_iname":"ZM-336372","canonical_smiles":"CN(C)c1cccc(c1)C(=O)Nc1ccc(C)c(NC(=O)c2ccc(O)cc2)c1","inchi_key":"PYEFPDQFAZNXLI-UHFFFAOYSA-N","NameAliasMer":"ZM-336372","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40624912","pert_iname":"ZM-39923","canonical_smiles":"CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1","inchi_key":"JSASWRWALCMOQP-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"3797","chembl_id":"CHEMBL596674","molregno":600990,"PubChem_ID":3797,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ZM-39923","MOAclue":"JAK inhibitor","mergeMOA":"JAK inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08996725","pert_iname":"zolantidine","canonical_smiles":"C(CNc1nc2ccccc2s1)COc1cccc(CN2CCCCC2)c1","inchi_key":"KUBONGDXTUOOLM-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"23640915","chembl_id":"CHEMBL1256715","molregno":705707,"PubChem_ID":23640915,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"zolantidine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66353228","pert_iname":"zoxazolamine","canonical_smiles":"Nc1nc2cc(Cl)ccc2o1","inchi_key":"YGCODSQDUUUKIV-UHFFFAOYSA-N","is_touchstone":1,"pubchem_cid":"6103","chembl_id":"CHEMBL472566","molregno":452774,"PubChem_ID":6103,"pref_name":"ZOXAZOLAMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"zoxazolamine","MOAclue":"Myorelaxant","mergeMOA":"Myorelaxant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06182768","pert_iname":"A-366","canonical_smiles":"COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1","inchi_key":"BKCDJTRMYWSXMC-UHFFFAOYSA-N","NameAliasMer":"A-366","t_gn_sym":"EHMT2","mergeTargets":"EHMT2","Ntar":1,"isLAD":false,"Target_pathway":"Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; Epigenetic regulation of gene expression; Gene expression (Transcription); Generic Transcription Pathway; PKMTs methylate histone lysines; Positive epigenetic regulation of rRNA expression; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Senescence-Associated Secretory Phenotype (SASP); Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX"}
{"pert_id":"BRD-K11792081","pert_iname":"ABT-639","canonical_smiles":"Fc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN3CCC[C@@H]3C2)c(Cl)cc1F","inchi_key":"AGPIHNZOZNKRGT-CYBMUJFWSA-N","NameAliasMer":"ABT-639","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64034691","pert_iname":"acalabrutinib","canonical_smiles":"CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12","inchi_key":"WDENQIQQYWYTPO-IBGZPJMESA-N","NameAliasMer":"acalabrutinib","t_gn_sym":"BTK","mergeTargets":"BTK","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Class I MHC mediated antigen processing & presentation; DAP12 interactions; DAP12 signaling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; ER-Phagosome pathway; FCERI mediated Ca+2 mobilization; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (q) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; GPCR downstream signalling; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; MyD88 deficiency (TLR2/4); MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Parasite infection; RHO GTPase Effectors; RHO GTPases Activate WASPs and WAVEs; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by the B Cell Receptor (BCR); Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-K37151368","pert_iname":"adaptavir","canonical_smiles":"C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(N)=O","inchi_key":"AKWRNBWMGFUAMF-ZESMOPTKSA-N","NameAliasMer":"adaptavir","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47492008","pert_iname":"alclofenac","canonical_smiles":"OC(=O)Cc1ccc(OCC=C)c(Cl)c1","inchi_key":"ARHWPKZXBHOEEE-UHFFFAOYSA-N","NameAliasMer":"alclofenac","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66896751","pert_iname":"alpidem","canonical_smiles":"CCCN(CCC)C(=O)Cc1c(nc2ccc(Cl)cn12)-c1ccc(Cl)cc1","inchi_key":"JRTIDHTUMYMPRU-UHFFFAOYSA-N","NameAliasMer":"alpidem","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50813454","pert_iname":"amflutizole","canonical_smiles":"Nc1c(snc1-c1cccc(c1)C(F)(F)F)C(O)=O","inchi_key":"KVMCEGAWQYTFKC-UHFFFAOYSA-N","NameAliasMer":"amflutizole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76614248","pert_iname":"atizoram","canonical_smiles":"COc1ccc(cc1O[C@H]1C[C@@H]2CC[C@H]1C2)C1CNC(=O)NC1","inchi_key":"LITNEAPWQHVPOK-FFSVYQOJSA-N","NameAliasMer":"atizoram","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89490285","pert_iname":"bentazepam","canonical_smiles":"O=C1CN=C(c2c3CCCCc3sc2N1)c1ccccc1","inchi_key":"AIZFEOPQVZBNGH-UHFFFAOYSA-N","NameAliasMer":"bentazepam","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47690382","pert_iname":"bipenamol","canonical_smiles":"NCc1ccccc1Sc1ccccc1CO","inchi_key":"HLAFSNJRKZLMPT-UHFFFAOYSA-N","NameAliasMer":"bipenamol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02490038","pert_iname":"BQ-788","canonical_smiles":"CCCC[C@@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(O)=O","inchi_key":"LPAHKJMGDSJDRG-DJYQTOCQSA-N","NameAliasMer":"BQ-788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17874929","pert_iname":"bromebric-acid","canonical_smiles":"COc1ccc(cc1)C(=O)C(Br)=CC(O)=O","inchi_key":"UPZFHUODAYGHDZ-TWGQIWQCSA-N","NameAliasMer":"bromebric-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12906202","pert_iname":"carbendazim","canonical_smiles":"COC(=O)Nc1nc2ccccc2[nH]1","inchi_key":"TWFZGCMQGLPBSX-UHFFFAOYSA-N","NameAliasMer":"carbendazim","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92129045","pert_iname":"caroxazone","canonical_smiles":"NC(=O)CN1Cc2ccccc2OC1=O","inchi_key":"KYCBWEZLKCTALM-UHFFFAOYSA-N","NameAliasMer":"caroxazone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02733959","pert_iname":"cefuroxime","canonical_smiles":"CON=C(/C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)c1ccco1","inchi_key":"JFPVXVDWJQMJEE-IZRZKJBUSA-N","is_touchstone":0,"pubchem_cid":"73707496","NameAliasMer":"cefuroxime","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31329721","pert_iname":"centazolone","canonical_smiles":"Nn1cnc2cc3ccccc3cc2c1=O","inchi_key":"CZXUQBVMAUWSBX-UHFFFAOYSA-N","NameAliasMer":"centazolone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59590127","pert_iname":"chlorpropham","canonical_smiles":"CC(C)OC(=O)Nc1cccc(Cl)c1","inchi_key":"CWJSHJJYOPWUGX-UHFFFAOYSA-N","NameAliasMer":"chlorpropham","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A94965935","pert_iname":"cicloprofen","canonical_smiles":"CC(C(O)=O)c1ccc-2c(Cc3ccccc-23)c1","inchi_key":"LRXFKKPEBXIPMW-UHFFFAOYSA-N","NameAliasMer":"cicloprofen","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18319422","pert_iname":"CPI-360","canonical_smiles":"COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCOCC2)c2ccccc12","inchi_key":"PFPSFENQCNMITC-MRXNPFEDSA-N","NameAliasMer":"CPI-360","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13769342","pert_iname":"danirixin","canonical_smiles":"Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(c1O)S(=O)(=O)[C@H]1CCCNC1","inchi_key":"NGYNBSHYFOFVLS-LBPRGKRZSA-N","NameAliasMer":"danirixin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06455935","pert_iname":"daprodustat","canonical_smiles":"OC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O","inchi_key":"RUEYEZADQJCKGV-UHFFFAOYSA-N","NameAliasMer":"daprodustat","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54863166","pert_iname":"darusentan","canonical_smiles":"COc1cc(OC)nc(O[C@H](C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1","inchi_key":"FEJVSJIALLTFRP-LJQANCHMSA-N","NameAliasMer":"darusentan","t_gn_sym":"EDNRA","mergeTargets":"EDNRA","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K67186445","pert_iname":"dehydrocorydaline","canonical_smiles":"COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4c(C)c3-c2cc1OC","inchi_key":"RFKQJTRWODZPHF-UHFFFAOYSA-N","NameAliasMer":"dehydrocorydaline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22525962","pert_iname":"dihydrotestosterone","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O","inchi_key":"NVKAWKQGWWIWPM-ABEVXSGRSA-N","NameAliasMer":"dihydrotestosterone","t_gn_sym":"AKR1C4; AKR1D1; CGA; DHRS9; HSD17B1; HSD17B3; HSD3B1; HSD3B2; LHB; POMC; RDH16; SHBG; SRD5A1; SRD5A3","mergeTargets":"AKR1C4; AKR1D1; CGA; DHRS9; HSD17B1; HSD17B3; HSD3B1; HSD3B2; LHB; POMC; RDH16; SHBG; SRD5A1; SRD5A3","Ntar":14,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Androgen biosynthesis; Anti-inflammatory response favouring Leishmania parasite infection; Asparagine N-linked glycosylation; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective ACTH causes obesity and POMCD; Defective SRD5A3 causes SRD5A3-CDG (CDG-1q) and KHRZ; Disease; Diseases associated with glycosylation precursor biosynthesis; Diseases of glycosylation; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; G alpha (i) signalling events; G alpha (s) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Glycoprotein hormones; Hormone ligand-binding receptors; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Mineralocorticoid biosynthesis; N-glycan antennae elongation in the medial/trans-Golgi; Opioid Signalling; Peptide hormone biosynthesis; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Post-translational protein modification; RA biosynthesis pathway; RNA Polymerase II Transcription; Reactions specific to the complex N-glycan synthesis pathway; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of Dolichyl-phosphate; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of substrates in N-glycan biosythesis; Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Thyroxine biosynthesis; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport to the Golgi and subsequent modification; Visual phototransduction"}
{"pert_id":"BRD-K29812331","pert_iname":"dimemorfan","canonical_smiles":"CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C)cc31","inchi_key":"KBEZZLAAKIIPFK-NJAFHUGGSA-N","NameAliasMer":"dimemorfan","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70601687","pert_iname":"enasidenib","canonical_smiles":"CC(C)(O)CNc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F","inchi_key":"DYLUUSLLRIQKOE-UHFFFAOYSA-N","NameAliasMer":"enasidenib","t_gn_sym":"IDH2","mergeTargets":"IDH2","Ntar":1,"isLAD":false,"Target_pathway":"Citric acid cycle (TCA cycle); Metabolism; Mitochondrial biogenesis; Organelle biogenesis and maintenance; Pyruvate metabolism and Citric Acid (TCA) cycle; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis"}
{"pert_id":"BRD-K21152241","pert_iname":"enoximone","canonical_smiles":"CSc1ccc(cc1)C(=O)c1[nH]c(O)nc1C","inchi_key":"ZJKNESGOIKRXQY-UHFFFAOYSA-N","NameAliasMer":"enoximone","t_gn_sym":"PDE3A","mergeTargets":"PDE3A","Ntar":1,"isLAD":false,"Target_pathway":"G alpha (s) signalling events; GPCR downstream signalling; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K84971356","pert_iname":"etafenone","canonical_smiles":"CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1","inchi_key":"OEGDFSLNGABBKJ-UHFFFAOYSA-N","NameAliasMer":"etafenone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47738867","pert_iname":"ethyl-pyruvate","canonical_smiles":"CCOC(=O)C(C)=O","inchi_key":"XXRCUYVCPSWGCC-UHFFFAOYSA-N","NameAliasMer":"ethyl-pyruvate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37708699","pert_iname":"exisulind","canonical_smiles":"CC1=C(CC(O)=O)c2cc(F)ccc2C1=C/c1ccc(cc1)S(C)(=O)=O","inchi_key":"MVGSNCBCUWPVDA-MFOYZWKCSA-N","NameAliasMer":"exisulind","t_gn_sym":"AKR1B1; AKR1B10; PDE2A; PDE4C; PDE4D; PDE5A","mergeTargets":"AKR1B1; AKR1B10; PDE2A; PDE4C; PDE4D; PDE5A","Ntar":6,"isLAD":false,"Target_pathway":"DARPP-32 events; Fructose biosynthesis; Fructose metabolism; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Hemostasis; Metabolism; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; Platelet homeostasis; Pregnenolone biosynthesis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Visual phototransduction; cGMP effects"}
{"pert_id":"BRD-A23418262","pert_iname":"floctafenine","canonical_smiles":"OCC(O)COC(=O)c1ccccc1Nc1ccnc2c(cccc12)C(F)(F)F","inchi_key":"APQPGQGAWABJLN-UHFFFAOYSA-N","NameAliasMer":"floctafenine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57774929","pert_iname":"foropafant","canonical_smiles":"CC(C)c1cc(C(C)C)c(-c2csc(n2)N(CCN(C)C)Cc2cccnc2)c(c1)C(C)C","inchi_key":"VVBFISAUNSXQGZ-UHFFFAOYSA-N","NameAliasMer":"foropafant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A09368919","pert_iname":"FPL-12495","canonical_smiles":"CC(N)(Cc1ccccc1)c1ccccc1","inchi_key":"JINQHBRSXWQJAZ-UHFFFAOYSA-N","NameAliasMer":"FPL-12495","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55529781","pert_iname":"furegrelate","canonical_smiles":"OC(=O)c1cc2cc(Cc3cccnc3)ccc2o1","inchi_key":"VHWFITPGPFLBGT-UHFFFAOYSA-N","NameAliasMer":"furegrelate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A84810646","pert_iname":"ginsenoside-rd","canonical_smiles":"CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C","inchi_key":"RLDVZILFNVRJTL-HIOAYSDNSA-N","NameAliasMer":"ginsenoside-rd","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68453341","pert_iname":"GS-6201","canonical_smiles":"CCCn1c(=O)n(CC)c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1","inchi_key":"KOYXXLLNCXWUNF-UHFFFAOYSA-N","NameAliasMer":"GS-6201","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50055394","pert_iname":"halopemide","canonical_smiles":"Oc1nc2cc(Cl)ccc2n1C1CCN(CCNC(=O)c2ccc(F)cc2)CC1","inchi_key":"NBHPRWLFLUBAIE-UHFFFAOYSA-N","NameAliasMer":"halopemide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62914667","pert_iname":"hippuric-acid","canonical_smiles":"OC(=O)CNC(=O)c1ccccc1","inchi_key":"QIAFMBKCNZACKA-UHFFFAOYSA-N","NameAliasMer":"hippuric-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04972057","pert_iname":"I-BRD9","canonical_smiles":"CCn1cc(-c2cccc(c2)C(F)(F)F)c2sc(cc2c1=O)C(=N)NC1CCS(=O)(=O)CC1","inchi_key":"WRUWGLUCNBMGPS-UHFFFAOYSA-N","NameAliasMer":"I-BRD9","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A48376327","pert_iname":"igmesine","canonical_smiles":"CCC(CC=Cc1ccccc1)(N(C)CC1CC1)c1ccccc1","inchi_key":"VCZSWYIFCKGTJI-JLHYYAGUSA-N","NameAliasMer":"igmesine","t_gn_sym":"SERPINA1","mergeTargets":"SERPINA1","Ntar":1,"isLAD":false,"Target_pathway":"Asparagine N-linked glycosylation; COPII-mediated vesicle transport; Cargo concentration in the ER; ER to Golgi Anterograde Transport; Hemostasis; Immune System; Innate Immune System; Membrane Trafficking; Metabolism of proteins; Neutrophil degranulation; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Transport to the Golgi and subsequent modification; Vesicle-mediated transport"}
{"pert_id":"BRD-K67628093","pert_iname":"INCB-3284","canonical_smiles":"COc1ccc(cn1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F","inchi_key":"NXZNYBUBXWWKCP-DNRQZRRGSA-N","NameAliasMer":"INCB-3284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17610631","pert_iname":"indisulam","canonical_smiles":"NS(=O)(=O)c1ccc(cc1)S(=O)(=O)Nc1cccc2c(Cl)c[nH]c12","inchi_key":"SETFNECMODOHTO-UHFFFAOYSA-N","NameAliasMer":"indisulam","t_gn_sym":"CA5B","mergeTargets":"CA5B","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Reversible hydration of carbon dioxide"}
{"pert_id":"BRD-K93073858","pert_iname":"ivosidenib","canonical_smiles":"Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N","inchi_key":"WIJZXSAJMHAVGX-DHLKQENFSA-N","NameAliasMer":"ivosidenib","t_gn_sym":"IDH1","mergeTargets":"IDH1","Ntar":1,"isLAD":false,"Target_pathway":"Abnormal conversion of 2-oxoglutarate to 2-hydroxyglutarate; Disease; Diseases of metabolism; Immune System; Innate Immune System; Metabolism; Metabolism of cofactors; Metabolism of vitamins and cofactors; NADPH regeneration; Neutrophil degranulation; Peroxisomal protein import; Protein localization"}
{"pert_id":"BRD-K75664313","pert_iname":"JW-74","canonical_smiles":"COc1ccc(cc1)-n1c(SCc2nc(no2)-c2ccc(C)cc2)nnc1-c1ccncc1","inchi_key":"KRIKILRRJCIWNB-UHFFFAOYSA-N","NameAliasMer":"JW-74","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10958118","pert_iname":"L-778123","canonical_smiles":"Clc1cccc(c1)N1CCN(Cc2cncn2Cc2ccc(cc2)C#N)CC1=O","inchi_key":"JNUGFGAVPBYSHF-UHFFFAOYSA-N","NameAliasMer":"L-778123","t_gn_sym":"FNTA; FNTB; PGGT1B; RP11-598P20.5","mergeTargets":"FNTA; FNTB; PGGT1B; RP11-598P20.5","Ntar":4,"isLAD":false,"Target_pathway":"Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Inactivation, recovery and regulation of the phototransduction cascade; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; Sensory Perception; Signal Transduction; The phototransduction cascade; Visual phototransduction"}
{"pert_id":"BRD-A54393207","pert_iname":"levomenthol","canonical_smiles":"CC(C)C1CCC(C)CC1O","inchi_key":"NOOLISFMXDJSKH-UHFFFAOYSA-N","NameAliasMer":"levomenthol","t_gn_sym":"CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; OPRK1; TRPA1; TRPM8; TRPV3","mergeTargets":"CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; OPRK1; TRPA1; TRPM8; TRPV3","Ntar":12,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Integration of energy metabolism; Ion channel transport; MECP2 regulates neuronal receptors and channels; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Peptide ligand-binding receptors; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Presynaptic depolarization and calcium channel opening; RNA Polymerase II Transcription; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by GPCR; Stimuli-sensing channels; TRP channels; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K48875051","pert_iname":"ligustilide","canonical_smiles":"CCCC=C1OC(=O)C2=C/1CCC=C2","inchi_key":"IQVQXVFMNOFTMU-FLIBITNWSA-N","NameAliasMer":"ligustilide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59391348","pert_iname":"lixivaptan","canonical_smiles":"Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1","inchi_key":"PPHTXRNHTVLQED-UHFFFAOYSA-N","NameAliasMer":"lixivaptan","t_gn_sym":"HDC","mergeTargets":"HDC","Ntar":1,"isLAD":false,"Target_pathway":"Histidine catabolism; Metabolism; Metabolism of amino acids and derivatives"}
{"pert_id":"BRD-K06388517","pert_iname":"lofemizole","canonical_smiles":"Cc1nc[nH]c1-c1ccc(Cl)cc1","inchi_key":"MBKWNJVQSFBLQI-UHFFFAOYSA-N","NameAliasMer":"lofemizole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A93683007","pert_iname":"mabuprofen","canonical_smiles":"CC(C)Cc1ccc(cc1)C(C)C(=O)NCCO","inchi_key":"JVGUNCHERKJFCM-UHFFFAOYSA-N","NameAliasMer":"mabuprofen","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94948151","pert_iname":"macelignan","canonical_smiles":"COc1cc(C[C@H](C)[C@H](C)Cc2ccc3OCOc3c2)ccc1O","inchi_key":"QDDILOVMGWUNGD-UONOGXRCSA-N","NameAliasMer":"macelignan","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07790550","pert_iname":"mavoglurant","canonical_smiles":"COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1","inchi_key":"ZFPZEYHRWGMJCV-ZHALLVOQSA-N","NameAliasMer":"mavoglurant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A16035238","pert_iname":"SAR-405838","canonical_smiles":"CC(C)(C)CC1NC(C(c2cccc(Cl)c2F)C11C(=O)Nc2cc(Cl)ccc12)C(=O)NC1CCC(O)CC1","inchi_key":"IDKAKZRYYDCJDU-UHFFFAOYSA-N","target":"NA; MDM2","MOA":"NA; MDM inhibitor","NameAliasMer":"SAR-405838","mergeMOA":"NA; MDM inhibitor","mergeTargets":"NA; MDM2","Ntar":2,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Assembly of Viral Components at the Budding Site; Budding; Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Entry of Influenza Virion into Host Cell via Endocytosis; Fusion and Uncoating of the Influenza Virion; Fusion of the Influenza Virion to the Host Cell Endosome; G1/S DNA Damage Checkpoints; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Influenza Virus Induced Apoptosis; Intracellular signaling by second messengers; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Packaging of Eight RNA Segments; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Release; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription factors; SUMOylation of ubiquitinylation proteins; Signal Transduction; Stabilization of p53; Trafficking of AMPA receptors; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; Transport of HA trimer, NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus; Ub-specific processing proteases; Uncoating of the Influenza Virion; Viral mRNA Translation; Virus Assembly and Release; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K75864342","pert_iname":"menatetrenone","canonical_smiles":"CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O","inchi_key":"DKHGMERMDICWDU-GHDNBGIDSA-N","NameAliasMer":"menatetrenone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01291782","pert_iname":"molidustat","canonical_smiles":"O=c1c(c[nH]n1-c1cc(ncn1)N1CCOCC1)-n1ccnn1","inchi_key":"IJMBOKOTALXLKS-UHFFFAOYSA-N","NameAliasMer":"molidustat","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12742203","pert_iname":"moxaverine","canonical_smiles":"CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1","inchi_key":"MYCMTMIGRXJNSO-UHFFFAOYSA-N","NameAliasMer":"moxaverine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25143390","pert_iname":"MSX-122","canonical_smiles":"C(Nc1ncccn1)c1ccc(CNc2ncccn2)cc1","inchi_key":"PXZXYRKDDXKDTK-UHFFFAOYSA-N","NameAliasMer":"MSX-122","t_gn_sym":"CXCR4","mergeTargets":"CXCR4","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Binding and entry of HIV virion; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Disease; Early Phase of HIV Life Cycle; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; HIV Infection; HIV Life Cycle; Infectious disease; Nervous system development; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by ROBO receptors"}
{"pert_id":"BRD-K11443721","pert_iname":"NE-100","canonical_smiles":"CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1","inchi_key":"YBLIQJGXRLZBCZ-UHFFFAOYSA-N","NameAliasMer":"NE-100","t_gn_sym":"EBP","mergeTargets":"EBP","Ntar":1,"isLAD":false,"Target_pathway":"Cholesterol biosynthesis; Cholesterol biosynthesis via desmosterol; Cholesterol biosynthesis via lathosterol; Metabolism; Metabolism of lipids; Metabolism of steroids"}
{"pert_id":"BRD-K14171291","pert_iname":"omarigliptin","canonical_smiles":"CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F","inchi_key":"MKMPWKUAHLTIBJ-ISTRZQFTSA-N","NameAliasMer":"omarigliptin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A13689093","pert_iname":"ONO-4059","canonical_smiles":"Nc1ncnc2n(C3CCCN(C3)C(=O)C=C)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c12","inchi_key":"KSUDUUBCXJUFRL-UHFFFAOYSA-N","NameAliasMer":"ONO-4059","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58894520","pert_iname":"ONO-4817","canonical_smiles":"CCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc(Oc2ccccc2)cc1","inchi_key":"HDWWQELUBWGQGA-WMZOPIPTSA-N","NameAliasMer":"ONO-4817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19426040","pert_iname":"OPC-21268","canonical_smiles":"CC(=O)NCCCOc1ccc(cc1)C(=O)N1CCC(CC1)N1C(=O)CCc2ccccc12","inchi_key":"KSNUCNRMDYJBKT-UHFFFAOYSA-N","NameAliasMer":"OPC-21268","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04643877","pert_iname":"perzinfotel","canonical_smiles":"OP(O)(=O)CCN1CCCNc2c1c(=O)c2=O","inchi_key":"BDABGOLMYNHHTR-UHFFFAOYSA-N","NameAliasMer":"perzinfotel","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07070922","pert_iname":"PF-03049423","canonical_smiles":"CCCOCCn1c2cc(ncc2nc(N2CCN(CCO)CC2)c1=O)-c1ccc(OC)nc1","inchi_key":"MNLNAGRCHNMKKJ-UHFFFAOYSA-N","NameAliasMer":"PF-03049423","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76549667","pert_iname":"phenol","canonical_smiles":"Oc1ccccc1","inchi_key":"ISWSIDIOOBJBQZ-UHFFFAOYSA-N","NameAliasMer":"phenol","t_gn_sym":"AGO2; ALB; ARSD; ARSE; ARSF; ARSG; ARSJ; ARSK; BPNT1; CYP2E1; INS-IGF2; NDC80; NUF2; PON1; PON2; PON3; PTER; RAN; SNUPN; SULT1A1; SULT1A2; SULT1A3; UGT1A1; UGT1A6; XPO1","mergeTargets":"AGO2; ALB; ARSD; ARSE; ARSF; ARSG; ARSJ; ARSK; BPNT1; CYP2E1; INS-IGF2; NDC80; NUF2; PON1; PON2; PON3; PTER; RAN; SNUPN; SULT1A1; SULT1A2; SULT1A3; UGT1A1; UGT1A6; XPO1","Ntar":25,"isLAD":true,"Target_pathway":"Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Arachidonic acid metabolism; Beta-catenin independent WNT signaling; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Ca2+ pathway; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Competing endogenous RNAs (ceRNAs) regulate PTEN translation; Cyclin A/B1/B2 associated events during G2/M transition; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Cytosolic sulfonation of small molecules; Deactivation of the beta-catenin transactivating complex; Defective UGT1A1 causes hyperbilirubinemia; Disease; Diseases of metabolism; Downregulation of TGF-beta receptor signaling; EML4 and NUDC in mitotic spindle formation; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Export of Viral Ribonucleoproteins from Nucleus; Extra-nuclear estrogen signaling; Fatty acid metabolism; G2/M Transition; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gene Silencing by RNA; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; Glycosphingolipid metabolism; HDL remodeling; HIV Infection; HIV Life Cycle; Heme biosynthesis; Heme degradation; Heme signaling; Hemostasis; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; IRE1alpha activates chaperones; Infectious disease; Influenza Infection; Interactions of Rev with host cellular proteins; Intracellular signaling by second messengers; Late Phase of HIV Life Cycle; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of RNA; Metabolism of lipids; Metabolism of non-coding RNA; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; MicroRNA (miRNA) biogenesis; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; NEP/NS2 Interacts with the Cellular Export Machinery; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Envelope (NE) Reassembly; Nuclear import of Rev protein; PIP3 activates AKT signaling; PTEN Regulation; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-transcriptional silencing by small RNAs; Post-translational protein modification; Post-translational protein phosphorylation; Postmitotic nuclear pore complex (NPC) reformation; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of MECP2 expression and activity; Regulation of PTEN mRNA translation; Regulation of RUNX1 Expression and Activity; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of mRNA stability by proteins that bind AU-rich elements; Resolution of Sister Chromatid Cohesion; Response to elevated platelet cytosolic Ca2+; Rev-mediated nuclear export of HIV RNA; SLC-mediated transmembrane transport; Scavenging of heme from plasma; Separation of Sister Chromatids; Signal Transduction; Signaling by NOTCH; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; Small interfering RNA (siRNA) biogenesis; Sphingolipid metabolism; Synthesis of 5-eicosatetraenoic acids; TCF dependent signaling in response to WNT; TGF-beta receptor signaling activates SMADs; TP53 Regulates Metabolic Genes; The activation of arylsulfatases; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by small RNAs; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Unfolded Protein Response (UPR); Vesicle-mediated transport; XBP1(S) activates chaperone genes; Xenobiotics; snRNP Assembly; tRNA processing; tRNA processing in the nucleus"}
{"pert_id":"BRD-K71977764","pert_iname":"piroximone","canonical_smiles":"CCc1[nH]c(O)nc1C(=O)c1ccncc1","inchi_key":"OQGWJZOWLHWFME-UHFFFAOYSA-N","NameAliasMer":"piroximone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46209126","pert_iname":"pravadoline","canonical_smiles":"COc1ccc(cc1)C(=O)c1c(C)n(CCN2CCOCC2)c2ccccc12","inchi_key":"MEUQWHZOUDZXHH-UHFFFAOYSA-N","NameAliasMer":"pravadoline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54339150","pert_iname":"proquazone","canonical_smiles":"CC(C)n1c2cc(C)ccc2c(nc1=O)-c1ccccc1","inchi_key":"JTIGKVIOEQASGT-UHFFFAOYSA-N","NameAliasMer":"proquazone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20850787","pert_iname":"PT-2385","canonical_smiles":"CS(=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c2CC(F)(F)[C@@H](O)c12","inchi_key":"ONBSHRSJOPSEGS-INIZCTEOSA-N","NameAliasMer":"PT-2385","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50489389","pert_iname":"ranirestat","canonical_smiles":"Fc1cc(Br)ccc1CN1C(=O)c2cccn2[C@@]2(CC(=O)NC2=O)C1=O","inchi_key":"QCVNMNYRNIMDKV-QGZVFWFLSA-N","NameAliasMer":"ranirestat","t_gn_sym":"AKR1B1","mergeTargets":"AKR1B1","Ntar":1,"isLAD":false,"Target_pathway":"Fructose biosynthesis; Fructose metabolism; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Pregnenolone biosynthesis"}
{"pert_id":"BRD-K89413285","pert_iname":"remimazolam","canonical_smiles":"COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc12","inchi_key":"CYHWMBVXXDIZNZ-KRWDZBQOSA-N","NameAliasMer":"remimazolam","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36379990","pert_iname":"riodipine","canonical_smiles":"COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1OC(F)F)C(=O)OC","inchi_key":"AZVFIZVKGSPGPK-UHFFFAOYSA-N","NameAliasMer":"riodipine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57427145","pert_iname":"ripazepam","canonical_smiles":"CCn1nc(C)c2NC(=O)CN=C(c12)c1ccccc1","inchi_key":"YFHYNLHGFKXAIQ-UHFFFAOYSA-N","NameAliasMer":"ripazepam","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91100918","pert_iname":"sinefungin","canonical_smiles":"N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12","inchi_key":"LMXOHSDXUQEUSF-YECHIGJVSA-N","NameAliasMer":"sinefungin","t_gn_sym":"CARM1; COMT; DNMT1; EHMT1; PRMT1; PRMT6; RNMT; SETD7; SMYD1; SMYD2; SMYD3","mergeTargets":"CARM1; COMT; DNMT1; EHMT1; PRMT1; PRMT6; RNMT; SETD7; SMYD1; SMYD2; SMYD3","Ntar":11,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Cytoprotection by HMOX1; DNA methylation; Defective pyroptosis; Developmental Biology; Disease; Diseases of programmed cell death; Dopamine clearance from the synaptic cleft; ESR-mediated signaling; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; HIV Life Cycle; Heme signaling; Infectious disease; Late Phase of HIV Life Cycle; Metabolism; Metabolism of RNA; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Methylation; Mitochondrial biogenesis; Negative epigenetic regulation of rRNA expression; Neuronal System; Neurotransmitter clearance; NoRC negatively regulates rRNA expression; Organelle biogenesis and maintenance; PKMTs methylate histone lysines; PPARA activates gene expression; PRC2 methylates histones and DNA; Phase II - Conjugation of compounds; Post-translational protein modification; Potential therapeutics for SARS; RMTs methylate histone arginines; RNA Pol II CTD phosphorylation and interaction with CE; RNA Pol II CTD phosphorylation and interaction with CE during HIV infection; RNA Polymerase II Transcription; RORA activates gene expression; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; SARS-CoV-2 Infection; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Nuclear Receptors; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Transcription of the HIV genome; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; mRNA Capping"}
{"pert_id":"BRD-K38793468","pert_iname":"TAK-220","canonical_smiles":"CC(=O)N1CCC(CC1)C(=O)N(CCCN1CCC(Cc2ccc(cc2)C(N)=O)CC1)c1ccc(C)c(Cl)c1","inchi_key":"ASSJTMUEFHUKMJ-UHFFFAOYSA-N","NameAliasMer":"TAK-220","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80359953","pert_iname":"talampanel","canonical_smiles":"C[C@@H]1Cc2cc3OCOc3cc2C(=NN1C(C)=O)c1ccc(N)cc1","inchi_key":"JACAAXNEHGBPOQ-LLVKDONJSA-N","NameAliasMer":"talampanel","t_gn_sym":"GRIA1; GRIA3; GRIA4","mergeTargets":"GRIA1; GRIA3; GRIA4","Ntar":3,"isLAD":false,"Target_pathway":"Activation of AMPA receptors; Activation of NMDA receptors and postsynaptic events; Asparagine N-linked glycosylation; COPII-mediated vesicle transport; Cargo concentration in the ER; ER to Golgi Anterograde Transport; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Long-term potentiation; Membrane Trafficking; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Post-translational protein modification; Protein-protein interactions at synapses; Synaptic adhesion-like molecules; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport"}
{"pert_id":"BRD-K43975632","pert_iname":"terutroban","canonical_smiles":"Cc1ccc2C[C@@H](CCc2c1CCC(O)=O)NS(=O)(=O)c1ccc(Cl)cc1","inchi_key":"HWEOXFSBSQIWSY-MRXNPFEDSA-N","NameAliasMer":"terutroban","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A78253580","pert_iname":"tetracycline","canonical_smiles":"CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(O)cccc4C3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O","inchi_key":"MUHBBHLZPHKTTR-WFWRUCNRSA-N","is_touchstone":1,"pubchem_cid":"10410310","NameAliasMer":"tetracycline","MOAclue":"Bacterial 30S ribosomal subunit inhibitor","mergeMOA":"Bacterial 30S ribosomal subunit inhibitor","t_gn_sym":"PADI4; PRNP","mergeTargets":"PADI4; PRNP","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Chromatin modifying enzymes; Chromatin organization; Developmental Biology; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Protein localization"}
{"pert_id":"BRD-K94830213","pert_iname":"tofisopam","canonical_smiles":"CCC1=C(C)NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc12","inchi_key":"LOUZDJSQOFXLAP-UHFFFAOYSA-N","NameAliasMer":"tofisopam","t_gn_sym":"PDE10A; PDE2A; PDE3A; PDE4A","mergeTargets":"PDE10A; PDE2A; PDE3A; PDE4A","Ntar":4,"isLAD":false,"Target_pathway":"DARPP-32 events; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Hemostasis; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; Platelet homeostasis; Signal Transduction; Signaling by GPCR; cGMP effects"}
{"pert_id":"BRD-K96344439","pert_iname":"tofogliflozin","canonical_smiles":"CCc1ccc(Cc2ccc3CO[C@]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c2)cc1","inchi_key":"VWVKUNOPTJGDOB-BDHVOXNPSA-N","NameAliasMer":"tofogliflozin","t_gn_sym":"GCK; IL6ST","mergeTargets":"GCK; IL6ST","Ntar":2,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Defective GCK causes maturity-onset diabetes of the young 2 (MODY2); Defective TPR may confer susceptibility towards thyroid papillary carcinoma (TPC); Developmental Biology; Disease; Disorders of transmembrane transporters; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucose metabolism; Glycolysis; IL-6-type cytokine receptor ligand interactions; Immune System; Interleukin-12 family signaling; Interleukin-27 signaling; Interleukin-35 Signalling; Interleukin-6 family signaling; Interleukin-6 signaling; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism; Metabolism of carbohydrates; RAF-independent MAPK1/3 activation; RNA Polymerase II Transcription; Regulation of Glucokinase by Glucokinase Regulatory Protein; Regulation of beta-cell development; Regulation of gene expression in beta cells; SLC transporter disorders; Signal Transduction; Signaling by Interleukins"}
{"pert_id":"BRD-A67182178","pert_iname":"toloxatone","canonical_smiles":"Cc1cccc(c1)N1CC(CO)OC1=O","inchi_key":"MXUNKHLAEDCYJL-UHFFFAOYSA-N","NameAliasMer":"toloxatone","t_gn_sym":"MAOA","mergeTargets":"MAOA","Ntar":1,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K84034737","pert_iname":"TP-0903","canonical_smiles":"CN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)ncc1Cl","inchi_key":"YUAALFPUEOYPNX-UHFFFAOYSA-N","NameAliasMer":"TP-0903","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84173274","pert_iname":"ufenamate","canonical_smiles":"CCCCOC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F","inchi_key":"JDLSRXWHEBFHNC-UHFFFAOYSA-N","NameAliasMer":"ufenamate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47929404","pert_iname":"vercirnon","canonical_smiles":"CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1cc[n+]([O-])cc1","inchi_key":"JRWROCIMSDXGOZ-UHFFFAOYSA-N","NameAliasMer":"vercirnon","t_gn_sym":"CCR9","mergeTargets":"CCR9","Ntar":1,"isLAD":false,"Target_pathway":"Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K56565215","pert_iname":"vipadenant","canonical_smiles":"Cc1cc(Cn2nnc3c(nc(N)nc23)-c2ccco2)ccc1N","inchi_key":"HQSBCDPYXDGTCL-UHFFFAOYSA-N","NameAliasMer":"vipadenant","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60663764","pert_iname":"azlocillin","canonical_smiles":"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(O)=O","inchi_key":"JTWOMNBEOCYFNV-NFFDBFGFSA-N","is_touchstone":0,"pubchem_cid":"6560164","NameAliasMer":"azlocillin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54634444","pert_iname":"artesunate","canonical_smiles":"C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(O)=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4","inchi_key":"FIHJKUPKCHIPAT-AHIGJZGOSA-N","is_touchstone":1,"pubchem_cid":"73707396","NameAliasMer":"artesunate","MOAclue":"DNA synthesis inhibitor","mergeMOA":"DNA synthesis inhibitor","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58148589","pert_iname":"betamethasone-dipropionate","canonical_smiles":"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C","inchi_key":"CIWBQSYVNNPZIQ-XYWKZLDCSA-N","NameAliasMer":"betamethasone-dipropionate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41256143","pert_iname":"dehydroepiandrosterone","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O","inchi_key":"FMGSKLZLMKYGDP-USOAJAOKSA-N","NameAliasMer":"dehydroepiandrosterone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31170746","pert_iname":"ANR-94","canonical_smiles":"CCOc1nc2c(N)ncnc2n1CC","inchi_key":"QUGDTMONBLMLLD-UHFFFAOYSA-N","NameAliasMer":"ANR-94","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01363385","pert_iname":"antalarmin","canonical_smiles":"CCCCN(CC)c1nc(C)nc2n(c(C)c(C)c12)-c1c(C)cc(C)cc1C","inchi_key":"IXPROWGEHNVJOY-UHFFFAOYSA-N","NameAliasMer":"antalarmin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61845293","pert_iname":"DDR1-IN-1","canonical_smiles":"CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Oc3ccc4NC(=O)Cc4c3)c2)CC1","inchi_key":"AOZPVMOOEJAZGK-UHFFFAOYSA-N","NameAliasMer":"DDR1-IN-1","t_gn_sym":"DDR1","mergeTargets":"DDR1","Ntar":1,"isLAD":false,"Target_pathway":"Extracellular matrix organization; Non-integrin membrane-ECM interactions"}
{"pert_id":"BRD-K78978711","pert_iname":"KHS-101","canonical_smiles":"CC(C)CNc1ccnc(NCc2csc(n2)-c2ccccc2)n1","inchi_key":"DGRJOOOHPBSAHD-UHFFFAOYSA-N","NameAliasMer":"KHS-101","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94853001","pert_iname":"Mps1-IN-1","canonical_smiles":"COc1cc(ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1)N1CCC(O)CC1","inchi_key":"NMJMRSQTDLRCRQ-UHFFFAOYSA-N","NameAliasMer":"Mps1-IN-1","t_gn_sym":"TTK","mergeTargets":"TTK","Ntar":1,"isLAD":false}
{"pert_id":"BRD-K71223042","pert_iname":"PCI-29732","canonical_smiles":"Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCC1","inchi_key":"GMJUPMONHWAZCP-UHFFFAOYSA-N","NameAliasMer":"PCI-29732","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86718786","pert_iname":"SGC-707","canonical_smiles":"O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1","inchi_key":"DMIDPTCQPIJYFE-UHFFFAOYSA-N","NameAliasMer":"SGC-707","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62814487","pert_iname":"SR-1664","canonical_smiles":"C[C@H](NC(=O)c1ccc2n(Cc3ccc(cc3)-c3ccccc3C(O)=O)c(C)c(C)c2c1)c1ccc(cc1)[N+]([O-])=O","inchi_key":"IIJDFXNUWZTHIM-NRFANRHFSA-N","NameAliasMer":"SR-1664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22477529","pert_iname":"STF-31","canonical_smiles":"CC(C)(C)c1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)Nc1cccnc1","inchi_key":"NGQPRVWTFNBUHA-UHFFFAOYSA-N","NameAliasMer":"STF-31","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91106808","pert_iname":"SU-16f","canonical_smiles":"Cc1[nH]c(C=C2/C(=O)Nc3cc(ccc23)-c2ccccc2)c(C)c1CCC(O)=O","inchi_key":"APYYTEJNOZQZNA-MOSHPQCFSA-N","NameAliasMer":"SU-16f","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45044657","pert_iname":"TC-H-106","canonical_smiles":"Cc1ccc(NC(=O)CCCCCC(=O)Nc2ccccc2N)cc1","inchi_key":"WTKBRPXPNAKVEQ-UHFFFAOYSA-N","NameAliasMer":"TC-H-106","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51776215","pert_iname":"TC-S-7006","canonical_smiles":"Fc1ccc(Nc2c(cnc3cnc(NCc4cccnc4)cc23)C#N)cc1Cl","inchi_key":"NMEUKWOOQOHUNA-UHFFFAOYSA-N","NameAliasMer":"TC-S-7006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M43490210","pert_iname":"oxaliplatin","canonical_smiles":"O=C1O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O","inchi_key":"DWAFYCQODLXJNR-BNTLRKBRSA-L","NameAliasMer":"oxaliplatin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A62505706","pert_iname":"edoxudine","canonical_smiles":"CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O","inchi_key":"XACKNLSZYYIACO-DJLDLDEBSA-N","NameAliasMer":"edoxudine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11626735","pert_iname":"carboplatin","canonical_smiles":"N[Pt]1(N)OC(=O)C2(CCC2)C(=O)O1","inchi_key":"YAYRGNWWLMLWJE-UHFFFAOYSA-L","NameAliasMer":"carboplatin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08970894","pert_iname":"DMSO","canonical_smiles":"CS(C)=O.CS(C)=O","inchi_key":"CETRZFQIITUQQL-UHFFFAOYSA-N","NameAliasMer":"DMSO","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K29216887","pert_iname":"BRD-K29216887","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@H]2N(C1)C(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K29216887","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24785678","pert_iname":"BRD-K24785678","canonical_smiles":"CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K24785678","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64748710","pert_iname":"BRD-K64748710","canonical_smiles":"COc1cccc(CNC(=O)C[C@H]2O[C@@H](CO)[C@@H](NC(=O)C3CC3)C=C2)c1","NameAliasMer":"BRD-K64748710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93233756","pert_iname":"BRD-K93233756","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(O)=O)Oc2ncc(cc2C1=O)C1=CCCCC1","NameAliasMer":"BRD-K93233756","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25495404","pert_iname":"BRD-K25495404","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K25495404","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63318936","pert_iname":"BRD-K63318936","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(O)=O)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O","NameAliasMer":"BRD-K63318936","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45493873","pert_iname":"BRD-K45493873","canonical_smiles":"CC(C)C#Cc1cnc2O[C@@H](CN(C)C(=O)Nc3ccccc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K45493873","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45562886","pert_iname":"BRD-K45562886","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O","NameAliasMer":"BRD-K45562886","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67415097","pert_iname":"BRD-K67415097","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2cccc(F)c2)CC[C@H]1NC(=O)Nc1ccccc1","NameAliasMer":"BRD-K67415097","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A72631560","pert_iname":"620_7033_4251","canonical_smiles":"CCCS(=O)(=O)NC(=O)C1(C)CCCN(C1)C(=O)c1ccccc1","NameAliasMer":"620_7033_4251","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A69407661","pert_iname":"646_0226_7557","canonical_smiles":"CCCNC(=O)C1(C)CCN(C1)C(=O)COCc1ccccc1","NameAliasMer":"646_0226_7557","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47454014","pert_iname":"BRD-K47454014","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC2CC2)CC[C@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K47454014","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44981211","pert_iname":"BRD-K44981211","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K44981211","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92844788","pert_iname":"BRD-K92844788","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c3c(C(=O)N(C[C@H]2C)[C@H](C)CO)n(C)c2ccccc32)cc1","NameAliasMer":"BRD-K92844788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51966657","pert_iname":"RVE-VIII-11","canonical_smiles":"C[C@@H](O)C#Cc1ccc2c(O[C@@H](CN(C)Cc3ccc(cc3)-c3ccccc3C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","NameAliasMer":"RVE-VIII-11","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87056522","pert_iname":"BRD-K87056522","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O","NameAliasMer":"BRD-K87056522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59609877","pert_iname":"BRD-K59609877","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K59609877","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52822130","pert_iname":"BRD-K52822130","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC2CCCCC2)CC[C@@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K52822130","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46796982","pert_iname":"BRD-K46796982","canonical_smiles":"Clc1ccc(cc1)C(=O)NCCC(=O)N[C@@H]1CCCc2ccccc12","NameAliasMer":"BRD-K46796982","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88616914","pert_iname":"BRD-K88616914","canonical_smiles":"CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@@H](C)CO)C2=O","NameAliasMer":"BRD-K88616914","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A25852694","pert_iname":"BRD-A25852694","canonical_smiles":"O=C(N1CCOCC1)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O","NameAliasMer":"BRD-A25852694","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20332819","pert_iname":"BRD-K20332819","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2cnccn2)CC[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K20332819","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68434064","pert_iname":"BRD-K68434064","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2c(NC(=O)C3CC3)cccc2C1=O","NameAliasMer":"BRD-K68434064","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30735457","pert_iname":"BRD-K30735457","canonical_smiles":"CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1cccc3ccccc13)[C@@H](C)CN([C@H](C)CO)C2=O","NameAliasMer":"BRD-K30735457","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25873300","pert_iname":"BRD-K25873300","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4ccc(cc4)-c4nccs4)cccc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K25873300","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25652357","pert_iname":"BRD-K25652357","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(O)=O)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K25652357","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A76680315","pert_iname":"650_0048_7570","canonical_smiles":"CCNC(=O)C1(C)CCCN(C1)C(=O)c1cc2ccccc2s1","NameAliasMer":"650_0048_7570","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A62827252","pert_iname":"642_4014_9503","canonical_smiles":"CCCCNC(=O)C1(C)CCN1C(=O)c1ccc2ccccc2n1","NameAliasMer":"642_4014_9503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29305749","pert_iname":"BRD-K29305749","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)Nc2ccccc2N)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2CC1=O","NameAliasMer":"BRD-K29305749","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27355248","pert_iname":"BRD-K27355248","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K27355248","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A08091677","pert_iname":"650_0048_9503","canonical_smiles":"CCNC(=O)C1(C)CCCN(C1)C(=O)c1ccc2ccccc2n1","NameAliasMer":"650_0048_9503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25854721","pert_iname":"BRD-K25854721","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C1=O","NameAliasMer":"BRD-K25854721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42703078","pert_iname":"BRD-K42703078","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K42703078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85794150","pert_iname":"BRD-K85794150","canonical_smiles":"OC[C@@H]1O[C@H](CC(O)=O)C[C@H]2[C@@H]1Oc1ccc(NC(=O)NC3CCCC3)cc21","NameAliasMer":"BRD-K85794150","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01409032","pert_iname":"BRD-K01409032","canonical_smiles":"CN(C)S(=O)(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K01409032","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55976165","pert_iname":"BRD-K55976165","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(O)=O)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O","NameAliasMer":"BRD-K55976165","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45789876","pert_iname":"BRD-K45789876","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2CC1=O","NameAliasMer":"BRD-K45789876","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94223846","pert_iname":"BRD-K94223846","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4ccncc4)cccc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K94223846","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K32587537","pert_iname":"BRD-K32587537","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3c(NC(=O)C4CCCCC4)cccc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K32587537","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51281570","pert_iname":"BRD-K51281570","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O","NameAliasMer":"BRD-K51281570","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92723208","pert_iname":"BRD-K92723208","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K92723208","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21137917","pert_iname":"BRD-K21137917","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C1=O","NameAliasMer":"BRD-K21137917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20000701","pert_iname":"BRD-K20000701","canonical_smiles":"C[C@@H]1CC(=O)NN=C1c1ccc(NC(C)=O)c(c1)[N+]([O-])=O","NameAliasMer":"BRD-K20000701","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52281054","pert_iname":"BRD-K52281054","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)Nc2ccccc2N)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K52281054","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K66883387","pert_iname":"BRD-K66883387","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccc1F","NameAliasMer":"BRD-K66883387","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K26897907","pert_iname":"BRD-K26897907","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](CN(C)Cc4ccc(cc4)C(O)=O)[C@H](C)CN([C@H](C)CO)C(=O)Cc3c2)cc1","NameAliasMer":"BRD-K26897907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65468188","pert_iname":"BRD-K65468188","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccn2)C=C[C@@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K65468188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43108535","pert_iname":"BRD-K43108535","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCOCC2)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K43108535","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12107322","pert_iname":"BRD-K12107322","canonical_smiles":"CCC(=O)N1CCCCN2[C@@H](CO)[C@H]([C@@H]2C1)c1ccc(cc1)-c1cccnc1","NameAliasMer":"BRD-K12107322","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45747555","pert_iname":"BRD-K45747555","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccn2)C=C[C@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K45747555","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32163723","pert_iname":"BRD-K32163723","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCOCC2)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K32163723","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11740178","pert_iname":"CIL56","canonical_smiles":"ON=C1c2cc(ccc2-c2ccc(cc12)S(=O)(=O)N1CCCCC1)S(=O)(=O)N1CCCCC1","NameAliasMer":"CIL56","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11617328","pert_iname":"BRD-K11617328","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2C1=O","NameAliasMer":"BRD-K11617328","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11397488","pert_iname":"BRD-K11397488","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NC(=O)C3CC3)cccc2C1=O","NameAliasMer":"BRD-K11397488","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56584508","pert_iname":"BRD-K56584508","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(F)c2)O1","NameAliasMer":"BRD-K56584508","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10294499","pert_iname":"BRD-K10294499","canonical_smiles":"CCC(=O)NC[C@H]1[C@H]([C@@H](CO)N1C(C)=O)c1ccc(cc1)-c1ccc(OC)cc1","NameAliasMer":"BRD-K10294499","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08514109","pert_iname":"BRD-K08514109","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)C=C[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K08514109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35756640","pert_iname":"BRD-K35756640","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CC(O)=O)O[C@@H]1CO","NameAliasMer":"BRD-K35756640","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09796338","pert_iname":"BRD-K09796338","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K09796338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32557075","pert_iname":"BRD-K32557075","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc2c(cccc2C1=O)NC(=O)C1CC1","NameAliasMer":"BRD-K32557075","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69342591","pert_iname":"BRD-K69342591","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K69342591","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10598883","pert_iname":"BRD-K10598883","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2)CC[C@H]1NC(=O)NC1CCCCC1","NameAliasMer":"BRD-K10598883","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85886395","pert_iname":"BRD-K85886395","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)-c2ccccc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O","NameAliasMer":"BRD-K85886395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09587429","pert_iname":"BRD-K09587429","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K09587429","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29842115","pert_iname":"BRD-K29842115","canonical_smiles":"O=C1C=C(Nc2ccccc2)C(=O)c2ccccc12","NameAliasMer":"BRD-K29842115","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07298353","pert_iname":"BRD-K07298353","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(O)=O)Oc2ccc(NC(=O)Nc3ccccc3)cc2CC1=O","NameAliasMer":"BRD-K07298353","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69435400","pert_iname":"BRD-K69435400","canonical_smiles":"CN(C)c1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4ccc(Cl)cc4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K69435400","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21984629","pert_iname":"BRD-K21984629","canonical_smiles":"Cc1nnc(SCC(=O)N2c3ccccc3CCc3ccccc23)[nH]1","NameAliasMer":"BRD-K21984629","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11259871","pert_iname":"BRD-K11259871","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O","NameAliasMer":"BRD-K11259871","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11092807","pert_iname":"BRD-K11092807","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NS(=O)(=O)c3ccc(C)cc3)cccc2C1=O","NameAliasMer":"BRD-K11092807","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93744531","pert_iname":"BRD-K93744531","canonical_smiles":"COC1=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc2C1=O","NameAliasMer":"BRD-K93744531","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80282861","pert_iname":"BRD-K80282861","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O","NameAliasMer":"BRD-K80282861","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69620913","pert_iname":"BRD-K69620913","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K69620913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07708492","pert_iname":"BRD-K07708492","canonical_smiles":"FC(F)(F)C(NCCc1c[nH]c2ccccc12)(NC(=O)c1ccccc1)C(F)(F)F","NameAliasMer":"BRD-K07708492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41418032","pert_iname":"BRD-K41418032","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1cccnc1","NameAliasMer":"BRD-K41418032","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09008126","pert_iname":"BRD-K09008126","canonical_smiles":"OC[C@H]1[C@H]2[C@H](CN(C(=O)c3ccncc3)c3ccccc23)N1C(=O)Nc1ccccc1Cl","NameAliasMer":"BRD-K09008126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27151924","pert_iname":"BRD-K27151924","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2CC(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K27151924","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09428486","pert_iname":"BRD-K09428486","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)C(=O)Nc3cccc4ccccc34)[C@H](C)CN([C@H](C)CO)C(=O)Cc2c1","NameAliasMer":"BRD-K09428486","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75783424","pert_iname":"BRD-K75783424","canonical_smiles":"CNC[C@H]1Oc2ccc(NS(C)(=O)=O)cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K75783424","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52647340","pert_iname":"BRD-K52647340","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K52647340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45898313","pert_iname":"BRD-K45898313","canonical_smiles":"CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1","NameAliasMer":"BRD-K45898313","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21704309","pert_iname":"BRD-K21704309","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)Nc2ccccc2N)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2CC1=O","NameAliasMer":"BRD-K21704309","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52115548","pert_iname":"BRD-K52115548","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O","NameAliasMer":"BRD-K52115548","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79027087","pert_iname":"BRD-K79027087","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](CN(C)Cc4ccncc4)[C@@H](C)CN([C@H](C)CO)C(=O)Cc3c2)cc1","NameAliasMer":"BRD-K79027087","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43415489","pert_iname":"WY-14-054","canonical_smiles":"O=C(Cc1ccc(cc1)-c1ccncc1)NC1CCCC1","NameAliasMer":"WY-14-054","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76824416","pert_iname":"BRD-K76824416","canonical_smiles":"O[C@H]1COC[C@@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]2N(C1)C(=O)Nc1cc(Cl)cc(Cl)c1","NameAliasMer":"BRD-K76824416","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53930447","pert_iname":"BRD-K53930447","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O","NameAliasMer":"BRD-K53930447","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94414167","pert_iname":"BRD-K94414167","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O","NameAliasMer":"BRD-K94414167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31362741","pert_iname":"BRD-K31362741","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O","NameAliasMer":"BRD-K31362741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97695634","pert_iname":"EY_1_005","canonical_smiles":"O=C(NC1CCCC1)Nc1ccc(cc1)-c1ccccc1","NameAliasMer":"EY_1_005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76893279","pert_iname":"BRD-K76893279","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K76893279","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40795977","pert_iname":"BRD-K40795977","canonical_smiles":"CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(c1)C(=O)Nc1ncc(C)s1","NameAliasMer":"BRD-K40795977","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75502546","pert_iname":"BRD-K75502546","canonical_smiles":"NC1=CC(=O)c2ccccc2C1=O","NameAliasMer":"BRD-K75502546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73780568","pert_iname":"BRD-K73780568","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4nc5ccccc5s4)cccc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K73780568","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63603058","pert_iname":"BRD-K63603058","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2c(NS(=O)(=O)c3ccc(C)cc3)cccc2C1=O","NameAliasMer":"BRD-K63603058","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53290146","pert_iname":"BRD-K53290146","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K53290146","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27685489","pert_iname":"BRD-K27685489","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K27685489","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72694905","pert_iname":"BRD-K72694905","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O","NameAliasMer":"BRD-K72694905","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43187427","pert_iname":"BRD-K43187427","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K43187427","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54960453","pert_iname":"BRD-K54960453","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O","NameAliasMer":"BRD-K54960453","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68657015","pert_iname":"BRD-K68657015","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)C3CCOCC3)cc2C1=O","NameAliasMer":"BRD-K68657015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47613410","pert_iname":"BRD-K47613410","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K47613410","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34948786","pert_iname":"BRD-K34948786","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NC(=O)c3ccc(cc3)-c3nccs3)cccc2C1=O","NameAliasMer":"BRD-K34948786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56621733","pert_iname":"BRD-K56621733","canonical_smiles":"CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@H](CO)N2C(=O)c2ccccc2F)c2ccccc12","NameAliasMer":"BRD-K56621733","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73013134","pert_iname":"BRD-K73013134","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc1ccc2O[C@@H](CN(C)Cc3ccncc3)[C@H](C)CN([C@H](C)CO)C(=O)Cc2c1","NameAliasMer":"BRD-K73013134","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40022012","pert_iname":"BRD-K40022012","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3CC(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K40022012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72813540","pert_iname":"BRD-K72813540","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H](CO)N2CCCCN(C[C@H]12)C(=O)C1CCC1","NameAliasMer":"BRD-K72813540","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48210186","pert_iname":"BRD-K48210186","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc2ncc(cc2C1=O)-c1ccccc1","NameAliasMer":"BRD-K48210186","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21962483","pert_iname":"BRD-K21962483","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K21962483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36132544","pert_iname":"BRD-K36132544","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O","NameAliasMer":"BRD-K36132544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36003516","pert_iname":"BRD-K36003516","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K36003516","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36144527","pert_iname":"BRD-K36144527","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2F)OCCCC[C@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K36144527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44238634","pert_iname":"BRD-K44238634","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K44238634","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35988165","pert_iname":"BRD-K35988165","canonical_smiles":"OC[C@H]1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N[C@@H]1C(=O)NC1CCCC1","NameAliasMer":"BRD-K35988165","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A97198094","pert_iname":"BRD-A97198094","canonical_smiles":"CCOc1ccc2oc(C(=O)OC(C(C)C)C(=O)NC(N)=O)c(C)c2c1","NameAliasMer":"BRD-A97198094","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A26952628","pert_iname":"BRD-A26952628","canonical_smiles":"O=C(Nc1sc2CCCCCc2c1C#N)C1CCCO1","NameAliasMer":"BRD-A26952628","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A73590800","pert_iname":"BRD-A73590800","canonical_smiles":"CC1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc3OCCOc3c2)C1=O","NameAliasMer":"BRD-A73590800","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71089225","pert_iname":"BRD-K71089225","canonical_smiles":"O=C(CN1CCN(CC1)C(=O)c1ccco1)N1c2ccccc2CCc2ccccc12","NameAliasMer":"BRD-K71089225","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A14331394","pert_iname":"BRD-A14331394","canonical_smiles":"CN1CCN(CC1)C(=O)NC1CCCN1S(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-A14331394","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59747214","pert_iname":"BRD-K59747214","canonical_smiles":"CC1CCN(CC1)c1nc(nc2scc(-c3ccccc3)c12)-c1cccnc1","NameAliasMer":"BRD-K59747214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48059443","pert_iname":"BRD-K48059443","canonical_smiles":"COc1cc(CN(C)CC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1OC(F)F","NameAliasMer":"BRD-K48059443","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A64091909","pert_iname":"BRD-A64091909","canonical_smiles":"COC(=O)[C@H](CC(C)C)NC(=O)NC1CCCc2ccccc12","NameAliasMer":"BRD-A64091909","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25465939","pert_iname":"BRD-K25465939","canonical_smiles":"Nc1c(sc2nc3CCCCCCc3cc12)C(=O)N1CCCC1","NameAliasMer":"BRD-K25465939","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93391478","pert_iname":"BRD-K93391478","canonical_smiles":"C1CN(CCO1)c1nc2ccccc2n2nnnc12","NameAliasMer":"BRD-K93391478","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12578029","pert_iname":"BRD-K12578029","canonical_smiles":"Nc1c(C#N)c2nc3ccccc3nc2n1CCNC(=O)Nc1ccccc1","NameAliasMer":"BRD-K12578029","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96968070","pert_iname":"BRD-K96968070","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2C)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K96968070","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56776985","pert_iname":"BRD-K56776985","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC(F)(F)F)CC[C@@H]1NC(=O)CC1CC1","NameAliasMer":"BRD-K56776985","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89537738","pert_iname":"BRD-K89537738","canonical_smiles":"CCC(=O)N[C@@H]1CC[C@@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K89537738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96459367","pert_iname":"BRD-K96459367","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K96459367","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72060903","pert_iname":"BRD-K72060903","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K72060903","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24133768","pert_iname":"BRD-K24133768","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K24133768","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52119965","pert_iname":"BRD-K52119965","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K52119965","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42084582","pert_iname":"BRD-K42084582","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K42084582","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42511168","pert_iname":"BRD-K42511168","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K42511168","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60127720","pert_iname":"BRD-K60127720","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K60127720","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88504000","pert_iname":"BRD-K88504000","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC2CC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)NC3CCCC3)cc21","NameAliasMer":"BRD-K88504000","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19264579","pert_iname":"BRD-K19264579","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC2CC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)NC3CCCC3)cc21","NameAliasMer":"BRD-K19264579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45734531","pert_iname":"BRD-K45734531","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC2CC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)NC3CCCC3)cc21","NameAliasMer":"BRD-K45734531","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29756429","pert_iname":"BRD-K29756429","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC(F)(F)F)CC[C@H]1NC(=O)CC1CC1","NameAliasMer":"BRD-K29756429","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76829357","pert_iname":"BRD-K76829357","canonical_smiles":"OC[C@@H]1O[C@@H](CC[C@@H]1NC(=O)Nc1ccccc1)CC(O)=O","NameAliasMer":"BRD-K76829357","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84077642","pert_iname":"BRD-K84077642","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K84077642","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50677542","pert_iname":"BRD-K50677542","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC(F)(F)F)CC[C@H]1NC(=O)CC1CC1","NameAliasMer":"BRD-K50677542","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43271856","pert_iname":"BRD-K43271856","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCc3ccccc3C2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K43271856","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82638914","pert_iname":"BRD-K82638914","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(C)c2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K82638914","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32402344","pert_iname":"BRD-K32402344","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC2CC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)NC3CCCC3)cc21","NameAliasMer":"BRD-K32402344","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02106348","pert_iname":"BRD-K02106348","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@H](CO)[C@@H](NC(=O)C2CCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K02106348","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87399364","pert_iname":"BRD-K87399364","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@H](NC(=O)C2CCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K87399364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41025232","pert_iname":"BRD-K41025232","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K41025232","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00590556","pert_iname":"BRD-K00590556","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2C)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K00590556","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96416345","pert_iname":"BRD-K96416345","canonical_smiles":"CCC(=O)N[C@@H]1CC[C@H](CC(=O)NCCN2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K96416345","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94913508","pert_iname":"BRD-K94913508","canonical_smiles":"CCC(=O)N[C@H]1CC[C@H](CC(=O)NCCN2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K94913508","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73608149","pert_iname":"BRD-K73608149","canonical_smiles":"CCC(=O)N[C@H]1CC[C@@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K73608149","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87343552","pert_iname":"BRD-K87343552","canonical_smiles":"COCCNC(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)NC2CCCC2)C=C1","NameAliasMer":"BRD-K87343552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72194126","pert_iname":"BRD-K72194126","canonical_smiles":"CCC(=O)N[C@@H]1CC[C@@H](CC(=O)NCCN2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K72194126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27476515","pert_iname":"BRD-K27476515","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(C)=O","NameAliasMer":"BRD-K27476515","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97236134","pert_iname":"BRD-K97236134","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(C)=O","NameAliasMer":"BRD-K97236134","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31526203","pert_iname":"BRD-K31526203","canonical_smiles":"CCC(=O)N[C@@H]1CC[C@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K31526203","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73402542","pert_iname":"BRD-K73402542","canonical_smiles":"COCCNC(=O)C[C@@H]1O[C@H](CO)[C@@H](NC(=O)NC2CCCC2)C=C1","NameAliasMer":"BRD-K73402542","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45677596","pert_iname":"BRD-K45677596","canonical_smiles":"COCCNC(=O)C[C@H]1O[C@H](CO)[C@H](NC(=O)NC2CCCC2)C=C1","NameAliasMer":"BRD-K45677596","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52423731","pert_iname":"BRD-K52423731","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC2CC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)NC3CCCC3)cc21","NameAliasMer":"BRD-K52423731","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97962579","pert_iname":"BRD-K97962579","canonical_smiles":"CCCNC(=O)N[C@H]1CC[C@H](CC(=O)NCCc2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K97962579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55538850","pert_iname":"BRD-K55538850","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC2CC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)NC3CCCC3)cc21","NameAliasMer":"BRD-K55538850","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14163107","pert_iname":"BRD-K14163107","canonical_smiles":"CCCNC(=O)N[C@H]1CC[C@@H](CC(=O)NCCc2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K14163107","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09975619","pert_iname":"BRD-K09975619","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC2CC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)NC3CCCC3)cc21","NameAliasMer":"BRD-K09975619","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78288885","pert_iname":"BRD-K78288885","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1O[C@@H](CO)[C@H](NC(=O)C2CCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K78288885","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26431593","pert_iname":"BRD-K26431593","canonical_smiles":"CCC(=O)N[C@H]1CC[C@@H](CC(=O)NCCN2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K26431593","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47694606","pert_iname":"BRD-K47694606","canonical_smiles":"CCC(=O)N[C@H]1CC[C@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K47694606","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27726368","pert_iname":"BRD-K27726368","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K27726368","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51160592","pert_iname":"BRD-K51160592","canonical_smiles":"OC[C@H]1O[C@H](CC[C@H]1NC(=O)Nc1ccccc1)CC(O)=O","NameAliasMer":"BRD-K51160592","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26850845","pert_iname":"BRD-K26850845","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCc3ccccc3C2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K26850845","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54132860","pert_iname":"BRD-K54132860","canonical_smiles":"OC[C@H]1O[C@@H](CC[C@@H]1NC(=O)Nc1ccccc1)CC(O)=O","NameAliasMer":"BRD-K54132860","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22949587","pert_iname":"BRD-K22949587","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1O[C@H](CO)[C@H](NC(=O)C2CCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K22949587","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76713927","pert_iname":"BRD-K76713927","canonical_smiles":"CCCNC(=O)N[C@@H]1CC[C@H](CC(=O)NCCc2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K76713927","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34590335","pert_iname":"BRD-K34590335","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC2CC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)NC3CCCC3)cc21","NameAliasMer":"BRD-K34590335","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51446586","pert_iname":"BRD-K51446586","canonical_smiles":"CCCNC(=O)N[C@@H]1CC[C@@H](CC(=O)NCCc2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K51446586","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97777287","pert_iname":"BRD-K97777287","canonical_smiles":"CCCNC(=O)N[C@@H]1CC[C@@H](CC(=O)NCCc2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K97777287","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92239253","pert_iname":"BRD-K92239253","canonical_smiles":"CNC[C@@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)C#CC1(O)CCCC1","NameAliasMer":"BRD-K92239253","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26079895","pert_iname":"BRD-K26079895","canonical_smiles":"CCCNC(=O)N[C@@H]1CC[C@H](CC(=O)NCCc2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K26079895","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K25470159","pert_iname":"BRD-K25470159","canonical_smiles":"CCCNC(=O)N[C@@H]1CC[C@H](CCn2cc(nn2)C2CCCC2)O[C@H]1CO","NameAliasMer":"BRD-K25470159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40419401","pert_iname":"BRD-K40419401","canonical_smiles":"CCCNC(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)C2CCCC2)O[C@H]1CO","NameAliasMer":"BRD-K40419401","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26108750","pert_iname":"BRD-K26108750","canonical_smiles":"CCCNC(=O)N[C@H]1CC[C@H](CCn2cc(nn2)C2CCCC2)O[C@H]1CO","NameAliasMer":"BRD-K26108750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43611837","pert_iname":"BRD-K43611837","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(C)=O","NameAliasMer":"BRD-K43611837","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19237647","pert_iname":"BRD-K19237647","canonical_smiles":"CCCNC(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)C2CCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K19237647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73739802","pert_iname":"BRD-K73739802","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)CC3CC3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K73739802","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24020784","pert_iname":"BRD-K24020784","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC(F)(F)F)CC[C@@H]1NC(=O)CC1CC1","NameAliasMer":"BRD-K24020784","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15602285","pert_iname":"BRD-K15602285","canonical_smiles":"CNC[C@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)C#CC1(O)CCCC1","NameAliasMer":"BRD-K15602285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70895130","pert_iname":"BRD-K70895130","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)c2ccccn2)c1","NameAliasMer":"BRD-K70895130","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66700691","pert_iname":"BRD-K66700691","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C2=O)OC)C(=O)c2ccccn2)c1","NameAliasMer":"BRD-K66700691","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59191599","pert_iname":"BRD-K59191599","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc1ccc2O[C@@H](CN(C)CC3CC3)[C@@H](C)CN([C@@H](C)CO)C(=O)Cc2c1","NameAliasMer":"BRD-K59191599","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66479240","pert_iname":"BRD-K66479240","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2ccccn2)c1","NameAliasMer":"BRD-K66479240","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40011635","pert_iname":"BRD-K40011635","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2ccccn2)c1","NameAliasMer":"BRD-K40011635","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79347397","pert_iname":"BRD-K79347397","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc1ccc2O[C@@H](CN(C)CC3CC3)[C@H](C)CN([C@H](C)CO)C(=O)Cc2c1","NameAliasMer":"BRD-K79347397","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08409548","pert_iname":"BRD-K08409548","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2ccccn2)c1","NameAliasMer":"BRD-K08409548","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74056311","pert_iname":"BRD-K74056311","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2ccccn2)c1","NameAliasMer":"BRD-K74056311","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33860558","pert_iname":"BRD-K33860558","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc1ccc2O[C@@H](CN(C)CC3CC3)[C@H](C)CN([C@@H](C)CO)C(=O)Cc2c1","NameAliasMer":"BRD-K33860558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34602185","pert_iname":"BRD-K34602185","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccn3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K34602185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84716908","pert_iname":"BRD-K84716908","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccn3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K84716908","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03304013","pert_iname":"BRD-K03304013","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccn3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K03304013","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65488906","pert_iname":"BRD-K65488906","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccn3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K65488906","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44908880","pert_iname":"BRD-K44908880","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccn3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K44908880","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49126478","pert_iname":"BRD-K49126478","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc1ccc2O[C@H](CN(C)CC3CC3)[C@@H](C)CN([C@@H](C)CO)C(=O)Cc2c1","NameAliasMer":"BRD-K49126478","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31530457","pert_iname":"BRD-K31530457","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccn3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K31530457","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04087396","pert_iname":"BRD-K04087396","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)-c2ccccc2)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O","NameAliasMer":"BRD-K04087396","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17420784","pert_iname":"BRD-K17420784","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O","NameAliasMer":"BRD-K17420784","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22443456","pert_iname":"BRD-K22443456","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K22443456","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K93516545","pert_iname":"BRD-K93516545","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K93516545","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44445002","pert_iname":"BRD-K44445002","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K44445002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53274037","pert_iname":"BRD-K53274037","canonical_smiles":"CCCNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K53274037","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K06279388","pert_iname":"BRD-K06279388","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)NCc5ccccc5F)O[C@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K06279388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46562329","pert_iname":"BRD-K46562329","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O","NameAliasMer":"BRD-K46562329","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00620786","pert_iname":"BRD-K00620786","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(CC3CCCCC3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K00620786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16190564","pert_iname":"BRD-K16190564","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O","NameAliasMer":"BRD-K16190564","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90793170","pert_iname":"BRD-K90793170","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(cc2CC1=O)N(C)C","NameAliasMer":"BRD-K90793170","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52190624","pert_iname":"BRD-K52190624","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC1=O","NameAliasMer":"BRD-K52190624","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35587518","pert_iname":"BRD-K35587518","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(CC3CCCCC3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K35587518","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62541003","pert_iname":"BRD-K62541003","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O","NameAliasMer":"BRD-K62541003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54066059","pert_iname":"BRD-K54066059","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(CC3CCCCC3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K54066059","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83115645","pert_iname":"BRD-K83115645","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(CC3CCCCC3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K83115645","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13336710","pert_iname":"BRD-K13336710","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O","NameAliasMer":"BRD-K13336710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13119652","pert_iname":"BRD-K13119652","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(CC3CCCCC3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K13119652","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99760897","pert_iname":"BRD-K99760897","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K99760897","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70924576","pert_iname":"BRD-K70924576","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(CC3CCCCC3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K70924576","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88281646","pert_iname":"BRD-K88281646","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K88281646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97421379","pert_iname":"BRD-K97421379","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(CC3CCCCC3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K97421379","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81372179","pert_iname":"BRD-K81372179","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K81372179","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89399989","pert_iname":"BRD-K89399989","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC2CC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccccc3F)cc21","NameAliasMer":"BRD-K89399989","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58242935","pert_iname":"BRD-K58242935","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(cccc2C1=O)N(C)C","NameAliasMer":"BRD-K58242935","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K67460571","pert_iname":"BRD-K67460571","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Cc2ccncc2)CC[C@@H]1NS(=O)(=O)c1ccccc1Cl","NameAliasMer":"BRD-K67460571","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77718491","pert_iname":"BRD-K77718491","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K77718491","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77041516","pert_iname":"BRD-K77041516","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K77041516","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K36149853","pert_iname":"BRD-K36149853","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O","NameAliasMer":"BRD-K36149853","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40318276","pert_iname":"BRD-K40318276","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O","NameAliasMer":"BRD-K40318276","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60799989","pert_iname":"BRD-K60799989","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)Cc2ccncc2)CC[C@H]1NS(=O)(=O)c1ccccc1Cl","NameAliasMer":"BRD-K60799989","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44649335","pert_iname":"BRD-K44649335","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K44649335","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59130783","pert_iname":"BRD-K59130783","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K59130783","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74261250","pert_iname":"BRD-K74261250","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K74261250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74512976","pert_iname":"BRD-K74512976","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@@H](CC(=O)NCc5ccccc5F)O[C@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K74512976","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03116010","pert_iname":"BRD-K03116010","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)NCc5ccccc5F)O[C@@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K03116010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72173400","pert_iname":"BRD-K72173400","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K72173400","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05329107","pert_iname":"BRD-K05329107","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@H](CC(=O)NCc5ccccc5F)O[C@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K05329107","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46014293","pert_iname":"BRD-K46014293","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K46014293","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10459843","pert_iname":"BRD-K10459843","canonical_smiles":"CCOC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K10459843","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46961295","pert_iname":"BRD-K46961295","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2F)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K46961295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38977317","pert_iname":"BRD-K38977317","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K38977317","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K01577807","pert_iname":"BRD-K01577807","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(CC3CCCCC3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K01577807","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K96382853","pert_iname":"BRD-K96382853","canonical_smiles":"CCCNC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K96382853","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27263328","pert_iname":"BRD-K27263328","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)OCc2ccccc2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K27263328","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00020149","pert_iname":"BRD-K00020149","canonical_smiles":"CCCNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K00020149","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K52104866","pert_iname":"BRD-K52104866","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K52104866","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38282015","pert_iname":"BRD-K38282015","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC1=O","NameAliasMer":"BRD-K38282015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33967062","pert_iname":"BRD-K33967062","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K33967062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04424176","pert_iname":"BRD-K04424176","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K04424176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89687419","pert_iname":"BRD-K89687419","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O","NameAliasMer":"BRD-K89687419","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42455540","pert_iname":"BRD-K42455540","canonical_smiles":"CNC[C@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)N(C)C","NameAliasMer":"BRD-K42455540","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84932026","pert_iname":"BRD-K84932026","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)NC3CCCCC3)O[C@H]2CO)cc1","NameAliasMer":"BRD-K84932026","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42145213","pert_iname":"BRD-K42145213","canonical_smiles":"CNC[C@@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)N(C)C","NameAliasMer":"BRD-K42145213","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10987837","pert_iname":"BRD-K10987837","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2C=C[C@H](CC(=O)NC3CCCCC3)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K10987837","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15433418","pert_iname":"BRD-K15433418","canonical_smiles":"CNC[C@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)N(C)C","NameAliasMer":"BRD-K15433418","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93127164","pert_iname":"BRD-K93127164","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2C=C[C@@H](CC(=O)NC3CCCCC3)O[C@H]2CO)cc1","NameAliasMer":"BRD-K93127164","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24711162","pert_iname":"BRD-K24711162","canonical_smiles":"CNC[C@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)N(C)C","NameAliasMer":"BRD-K24711162","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40251180","pert_iname":"BRD-K40251180","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2C=C[C@@H](CC(=O)NC3CCCCC3)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K40251180","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11227160","pert_iname":"BRD-K11227160","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K11227160","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16264250","pert_iname":"BRD-K16264250","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K16264250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11506071","pert_iname":"BRD-K11506071","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K11506071","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35288606","pert_iname":"BRD-K35288606","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCCCC2)C=C[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K35288606","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29301364","pert_iname":"BRD-K29301364","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCCCC2)C=C[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K29301364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28258038","pert_iname":"BRD-K28258038","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@H](C)NC[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K28258038","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38750802","pert_iname":"BRD-K38750802","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K38750802","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86104966","pert_iname":"BRD-K86104966","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K86104966","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75909618","pert_iname":"BRD-K75909618","canonical_smiles":"CNC[C@@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)-c1ccc(OC)cc1","NameAliasMer":"BRD-K75909618","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22651517","pert_iname":"BRD-K22651517","canonical_smiles":"CNC[C@@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)-c1ccc(OC)cc1","NameAliasMer":"BRD-K22651517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14399036","pert_iname":"BRD-K14399036","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)NC3CCCCC3)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K14399036","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96567801","pert_iname":"BRD-K96567801","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCCCC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K96567801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11013450","pert_iname":"BRD-K11013450","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)NC3CCCCC3)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K11013450","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77892726","pert_iname":"BRD-K77892726","canonical_smiles":"CNC[C@@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CC(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K77892726","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48738035","pert_iname":"BRD-K48738035","canonical_smiles":"CNC[C@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)-c1ccc(OC)cc1","NameAliasMer":"BRD-K48738035","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04462989","pert_iname":"BRD-K04462989","canonical_smiles":"CNC[C@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)-c1ccccc1F","NameAliasMer":"BRD-K04462989","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20428189","pert_iname":"BRD-K20428189","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K20428189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69171646","pert_iname":"BRD-K69171646","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@@H](C)NC[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K69171646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31608682","pert_iname":"BRD-K31608682","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@@H](C)NC[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K31608682","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25982056","pert_iname":"BRD-K25982056","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@H](C)NC[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K25982056","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74873856","pert_iname":"BRD-K74873856","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@H](C)NC[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K74873856","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73849129","pert_iname":"BRD-K73849129","canonical_smiles":"CNC[C@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)-c1ccc(OC)cc1","NameAliasMer":"BRD-K73849129","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69520171","pert_iname":"BRD-K69520171","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@@H](C)NC[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K69520171","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09232527","pert_iname":"BRD-K09232527","canonical_smiles":"CNC[C@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)-c1ccc(OC)cc1","NameAliasMer":"BRD-K09232527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09993756","pert_iname":"BRD-K09993756","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K09993756","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79065821","pert_iname":"BRD-K79065821","canonical_smiles":"CNC[C@@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)-c1ccc(OC)cc1","NameAliasMer":"BRD-K79065821","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83586473","pert_iname":"BRD-K83586473","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K83586473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96440230","pert_iname":"BRD-K96440230","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K96440230","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42457027","pert_iname":"BRD-K42457027","canonical_smiles":"CNC[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K42457027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35407043","pert_iname":"BRD-K35407043","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K35407043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35058762","pert_iname":"BRD-K35058762","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCCCC2)C=C[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K35058762","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25387295","pert_iname":"BRD-K25387295","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@@H](C)NC[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K25387295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50479239","pert_iname":"BRD-K50479239","canonical_smiles":"CNC[C@@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CC(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K50479239","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34721572","pert_iname":"BRD-K34721572","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCCCC2)C=C[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K34721572","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49215099","pert_iname":"BRD-K49215099","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCCCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K49215099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31758107","pert_iname":"BRD-K31758107","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCCCC2)C=C[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K31758107","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67430561","pert_iname":"BRD-K67430561","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NC2CCCCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K67430561","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14416602","pert_iname":"BRD-K14416602","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCCCC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K14416602","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52863921","pert_iname":"BRD-K52863921","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NC2CCCCC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K52863921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85912419","pert_iname":"BRD-K85912419","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@H](C)NC[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K85912419","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43969492","pert_iname":"BRD-K43969492","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2CCCCC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K43969492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91085913","pert_iname":"BRD-K91085913","canonical_smiles":"CNC[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K91085913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71486304","pert_iname":"BRD-K71486304","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)NC3CCCCC3)O[C@H]2CO)cc1","NameAliasMer":"BRD-K71486304","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82765368","pert_iname":"BRD-K82765368","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K82765368","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66852478","pert_iname":"BRD-K66852478","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2C=C[C@H](CC(=O)NC3CCCCC3)O[C@H]2CO)cc1","NameAliasMer":"BRD-K66852478","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15515777","pert_iname":"BRD-K15515777","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCCCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K15515777","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94347944","pert_iname":"BRD-K94347944","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2CCCCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K94347944","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69274755","pert_iname":"BRD-K69274755","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCCCC2)C=C[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K69274755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97934318","pert_iname":"BRD-K97934318","canonical_smiles":"CNC[C@@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K97934318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81647247","pert_iname":"BRD-K81647247","canonical_smiles":"CNC[C@@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K81647247","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58932103","pert_iname":"BRD-K58932103","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K58932103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49698948","pert_iname":"BRD-K49698948","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCCCC2)C=C[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K49698948","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95578456","pert_iname":"BRD-K95578456","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K95578456","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38487270","pert_iname":"BRD-K38487270","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K38487270","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35693854","pert_iname":"BRD-K35693854","canonical_smiles":"CNC[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CC(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K35693854","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98061543","pert_iname":"BRD-K98061543","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K98061543","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81999794","pert_iname":"BRD-K81999794","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K81999794","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33760911","pert_iname":"BRD-K33760911","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K33760911","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69808609","pert_iname":"BRD-K69808609","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(O)c2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K69808609","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70735803","pert_iname":"BRD-K70735803","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1O[C@@H](CO)[C@@H](NC(=O)c2ccccc2F)C=C1","NameAliasMer":"BRD-K70735803","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47283018","pert_iname":"BRD-K47283018","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)NC[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K47283018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21253219","pert_iname":"BRD-K21253219","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)NC[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K21253219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83481256","pert_iname":"BRD-K83481256","canonical_smiles":"CNC[C@H]1Oc2c(N)cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K83481256","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53224741","pert_iname":"BRD-K53224741","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K53224741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70978931","pert_iname":"BRD-K70978931","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)NC[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K70978931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28912195","pert_iname":"BRD-K28912195","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)NC[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K28912195","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53308623","pert_iname":"BRD-K53308623","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)NC[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K53308623","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36531580","pert_iname":"BRD-K36531580","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)NC[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K36531580","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50941255","pert_iname":"BRD-K50941255","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)NC[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K50941255","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35625946","pert_iname":"BRD-K35625946","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)NC[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K35625946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53198140","pert_iname":"BRD-K53198140","canonical_smiles":"CNC[C@@H]1Oc2c(N)cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K53198140","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11010670","pert_iname":"BRD-K11010670","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K11010670","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61973443","pert_iname":"BRD-K61973443","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K61973443","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66590796","pert_iname":"BRD-K66590796","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K66590796","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99681648","pert_iname":"BRD-K99681648","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K99681648","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95068765","pert_iname":"BRD-K95068765","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K95068765","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61912055","pert_iname":"BRD-K61912055","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K61912055","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41538715","pert_iname":"BRD-K41538715","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K41538715","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86935536","pert_iname":"BRD-K86935536","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)c2ccccc2F)C=C1","NameAliasMer":"BRD-K86935536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04695993","pert_iname":"BRD-K04695993","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K04695993","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99525048","pert_iname":"BRD-K99525048","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K99525048","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17686226","pert_iname":"BRD-K17686226","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K17686226","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66207462","pert_iname":"BRD-K66207462","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1O[C@@H](CO)[C@@H](NC(=O)c2ccccc2F)C=C1","NameAliasMer":"BRD-K66207462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28008176","pert_iname":"BRD-K28008176","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K28008176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37253987","pert_iname":"BRD-K37253987","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1O[C@H](CO)[C@H](NC(=O)c2ccccc2F)C=C1","NameAliasMer":"BRD-K37253987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97540907","pert_iname":"BRD-K97540907","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K97540907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02833343","pert_iname":"BRD-K02833343","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1O[C@@H](CO)[C@H](NC(=O)c2ccccc2F)C=C1","NameAliasMer":"BRD-K02833343","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03730769","pert_iname":"BRD-K03730769","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K03730769","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23800773","pert_iname":"BRD-K23800773","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1O[C@@H](CO)[C@H](NC(=O)c2ccccc2F)C=C1","NameAliasMer":"BRD-K23800773","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99116119","pert_iname":"BRD-K99116119","canonical_smiles":"CNC[C@@H]1Oc2c(N)cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K99116119","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80166820","pert_iname":"BRD-K80166820","canonical_smiles":"CNC[C@H]1Oc2c(N)cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K80166820","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49050984","pert_iname":"BRD-K49050984","canonical_smiles":"COC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K49050984","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46588240","pert_iname":"BRD-K46588240","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1O[C@H](CO)[C@@H](NC(=O)c2ccccc2F)C=C1","NameAliasMer":"BRD-K46588240","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19039329","pert_iname":"BRD-K19039329","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1O[C@H](CO)[C@@H](NC(=O)c2ccccc2F)C=C1","NameAliasMer":"BRD-K19039329","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28319429","pert_iname":"BRD-K28319429","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(O)c2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K28319429","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34482448","pert_iname":"BRD-K34482448","canonical_smiles":"CN(C)Cc1cn(CC[C@@H]2CC[C@@H](N)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K34482448","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02078984","pert_iname":"BRD-K02078984","canonical_smiles":"CN(C)Cc1cn(CC[C@H]2CC[C@H](N)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K02078984","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97748753","pert_iname":"BRD-K97748753","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K97748753","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36352298","pert_iname":"BRD-K36352298","canonical_smiles":"CN(C)Cc1cn(CC[C@H]2CC[C@@H](N)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K36352298","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93008833","pert_iname":"BRD-K93008833","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K93008833","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46149455","pert_iname":"BRD-K46149455","canonical_smiles":"CNC[C@@H]1Oc2c(N)cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K46149455","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60295429","pert_iname":"BRD-K60295429","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K60295429","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03849840","pert_iname":"BRD-K03849840","canonical_smiles":"CNC[C@@H]1Oc2c(N)cccc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K03849840","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65464642","pert_iname":"BRD-K65464642","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K65464642","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13089873","pert_iname":"BRD-K13089873","canonical_smiles":"CNC[C@H]1Oc2c(N)cccc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K13089873","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35049668","pert_iname":"BRD-K35049668","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(O)c2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K35049668","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79904333","pert_iname":"BRD-K79904333","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K79904333","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36544054","pert_iname":"BRD-K36544054","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K36544054","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93186184","pert_iname":"BRD-K93186184","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K93186184","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36730085","pert_iname":"BRD-K36730085","canonical_smiles":"COCCNC(=O)C[C@H]1O[C@H](CO)[C@@H](NC(=O)NC2CCCC2)C=C1","NameAliasMer":"BRD-K36730085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15259298","pert_iname":"BRD-K15259298","canonical_smiles":"CN(C)Cc1cn(CC[C@@H]2CC[C@H](N)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K15259298","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45095313","pert_iname":"BRD-K45095313","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K45095313","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66214486","pert_iname":"BRD-K66214486","canonical_smiles":"CN(C)Cc1cn(CC[C@@H]2CC[C@H](N)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K66214486","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80467627","pert_iname":"BRD-K80467627","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K80467627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84073439","pert_iname":"BRD-K84073439","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K84073439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65184008","pert_iname":"BRD-K65184008","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K65184008","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35429158","pert_iname":"BRD-K35429158","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K35429158","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99638698","pert_iname":"BRD-K99638698","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K99638698","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73376409","pert_iname":"BRD-K73376409","canonical_smiles":"COC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)CC4CC4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K73376409","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82107155","pert_iname":"BRD-K82107155","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K82107155","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19573822","pert_iname":"BRD-K19573822","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K19573822","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89992188","pert_iname":"BRD-K89992188","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)N(C)C","NameAliasMer":"BRD-K89992188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45421483","pert_iname":"BRD-K45421483","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K45421483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78816149","pert_iname":"BRD-K78816149","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)N(C)C","NameAliasMer":"BRD-K78816149","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01022714","pert_iname":"BRD-K01022714","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K01022714","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83095019","pert_iname":"BRD-K83095019","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccc2Cl)C=C[C@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K83095019","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66046182","pert_iname":"BRD-K66046182","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccccc2Cl)C=C[C@@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K66046182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00209945","pert_iname":"BRD-K00209945","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccc2Cl)C=C[C@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K00209945","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24109044","pert_iname":"BRD-K24109044","canonical_smiles":"CNC[C@H]1Oc2c(NC(=O)Nc3c(C)noc3C)cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K24109044","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60084530","pert_iname":"BRD-K60084530","canonical_smiles":"OC[C@H]1O[C@H](CC(O)=O)C[C@@H]2[C@H]1Oc1ccc(NC(=O)NC3CCCCC3)cc21","NameAliasMer":"BRD-K60084530","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76706127","pert_iname":"BRD-K76706127","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K76706127","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00773626","pert_iname":"BRD-K00773626","canonical_smiles":"CNC[C@@H]1Oc2c(NC(=O)Nc3c(C)noc3C)cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K00773626","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95863777","pert_iname":"BRD-K95863777","canonical_smiles":"CCC(=O)N[C@H]1CC[C@@H](CCNC(=O)Nc2ccc(cc2)C(F)(F)F)O[C@H]1CO","NameAliasMer":"BRD-K95863777","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11804865","pert_iname":"BRD-K11804865","canonical_smiles":"CNC[C@H]1Oc2c(NC(=O)Nc3c(C)noc3C)cccc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K11804865","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96431636","pert_iname":"BRD-K96431636","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2C)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K96431636","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21423945","pert_iname":"BRD-K21423945","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2C)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K21423945","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63624341","pert_iname":"BRD-K63624341","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccc2Cl)C=C[C@@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K63624341","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52685199","pert_iname":"BRD-K52685199","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccc2Cl)C=C[C@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K52685199","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08811598","pert_iname":"BRD-K08811598","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K08811598","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33865795","pert_iname":"BRD-K33865795","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)N(C)C","NameAliasMer":"BRD-K33865795","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42091424","pert_iname":"BRD-K42091424","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K42091424","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30019337","pert_iname":"BRD-K30019337","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)N(C)C","NameAliasMer":"BRD-K30019337","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30812092","pert_iname":"BRD-K30812092","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K30812092","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16717067","pert_iname":"BRD-K16717067","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K16717067","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94936556","pert_iname":"BRD-K94936556","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K94936556","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84935293","pert_iname":"BRD-K84935293","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K84935293","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54003455","pert_iname":"BRD-K54003455","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K54003455","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K65135171","pert_iname":"BRD-K65135171","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K65135171","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K95615652","pert_iname":"BRD-K95615652","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2C)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K95615652","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21997380","pert_iname":"BRD-K21997380","canonical_smiles":"C[C@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K21997380","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90048234","pert_iname":"BRD-K90048234","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2C)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K90048234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10133810","pert_iname":"BRD-K10133810","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2C)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K10133810","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15849455","pert_iname":"BRD-K15849455","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K15849455","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14706855","pert_iname":"BRD-K14706855","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccncn2)C=C[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K14706855","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41513047","pert_iname":"BRD-K41513047","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccncn2)C=C[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K41513047","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38081867","pert_iname":"BRD-K38081867","canonical_smiles":"CCC(=O)N[C@@H]1C=C[C@H](CC(=O)NCC2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K38081867","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92700781","pert_iname":"BRD-K92700781","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K92700781","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28347985","pert_iname":"BRD-K28347985","canonical_smiles":"CCC(=O)N[C@H]1C=C[C@H](CC(=O)NCC2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K28347985","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68618894","pert_iname":"BRD-K68618894","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K68618894","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19672435","pert_iname":"BRD-K19672435","canonical_smiles":"CCC(=O)N[C@H]1C=C[C@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K19672435","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68732617","pert_iname":"BRD-K68732617","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K68732617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11990377","pert_iname":"BRD-K11990377","canonical_smiles":"CCC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K11990377","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50260295","pert_iname":"BRD-K50260295","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K50260295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06203932","pert_iname":"BRD-K06203932","canonical_smiles":"CCC(=O)N[C@H]1C=C[C@@H](CC(=O)NCC2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K06203932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03884263","pert_iname":"BRD-K03884263","canonical_smiles":"CCC(=O)N[C@H]1C=C[C@@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K03884263","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63778487","pert_iname":"BRD-K63778487","canonical_smiles":"CC(C)COC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K63778487","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27121064","pert_iname":"BRD-K27121064","canonical_smiles":"CC(C)COC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K27121064","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18290923","pert_iname":"BRD-K18290923","canonical_smiles":"CC(C)COC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K18290923","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16727544","pert_iname":"BRD-K16727544","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)N(C)C","NameAliasMer":"BRD-K16727544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45860594","pert_iname":"BRD-K45860594","canonical_smiles":"CC(C)NC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO","NameAliasMer":"BRD-K45860594","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63921431","pert_iname":"BRD-K63921431","canonical_smiles":"CC(C)NC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO","NameAliasMer":"BRD-K63921431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79152256","pert_iname":"BRD-K79152256","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K79152256","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39692099","pert_iname":"BRD-K39692099","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K39692099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34808207","pert_iname":"BRD-K34808207","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)N(C)C","NameAliasMer":"BRD-K34808207","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54007898","pert_iname":"BRD-K54007898","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K54007898","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86988191","pert_iname":"BRD-K86988191","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K86988191","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91516693","pert_iname":"BRD-K91516693","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K91516693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09373762","pert_iname":"BRD-K09373762","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K09373762","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79329532","pert_iname":"BRD-K79329532","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K79329532","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81949875","pert_iname":"BRD-K81949875","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC(F)(F)F)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K81949875","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62219570","pert_iname":"BRD-K62219570","canonical_smiles":"COC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K62219570","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18296708","pert_iname":"BRD-K18296708","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC(F)(F)F)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K18296708","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57323824","pert_iname":"BRD-K57323824","canonical_smiles":"COC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K57323824","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50133846","pert_iname":"BRD-K50133846","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC(F)(F)F)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K50133846","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73792260","pert_iname":"BRD-K73792260","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K73792260","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77713205","pert_iname":"BRD-K77713205","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC(F)(F)F)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K77713205","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K68558540","pert_iname":"BRD-K68558540","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K68558540","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23857235","pert_iname":"BRD-K23857235","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K23857235","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80414383","pert_iname":"BRD-K80414383","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K80414383","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46195730","pert_iname":"BRD-K46195730","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC(F)(F)F)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K46195730","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82919339","pert_iname":"BRD-K82919339","canonical_smiles":"COC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)NC4CCCC4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K82919339","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K54948591","pert_iname":"BRD-K54948591","canonical_smiles":"CNC[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K54948591","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53046137","pert_iname":"BRD-K53046137","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccncc2)C=C[C@@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K53046137","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14723547","pert_iname":"BRD-K14723547","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K14723547","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14041149","pert_iname":"BRD-K14041149","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCc2ccncc2)C=C[C@@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K14041149","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73494324","pert_iname":"BRD-K73494324","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K73494324","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15907840","pert_iname":"BRD-K15907840","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccncc2)C=C[C@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K15907840","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53748177","pert_iname":"BRD-K53748177","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K53748177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64797043","pert_iname":"BRD-K64797043","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCc2ccncc2)C=C[C@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K64797043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28448768","pert_iname":"BRD-K28448768","canonical_smiles":"C[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K28448768","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00920341","pert_iname":"BRD-K00920341","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCc2ccncc2)C=C[C@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K00920341","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22390389","pert_iname":"BRD-K22390389","canonical_smiles":"C[C@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K22390389","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06836704","pert_iname":"BRD-K06836704","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K06836704","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63919349","pert_iname":"BRD-K63919349","canonical_smiles":"COC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(OC)cc2)[C@H](CO)O1","NameAliasMer":"BRD-K63919349","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12181036","pert_iname":"BRD-K12181036","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCc2ccncc2)C=C[C@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K12181036","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05071020","pert_iname":"BRD-K05071020","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K05071020","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99609051","pert_iname":"BRD-K99609051","canonical_smiles":"OC[C@H]1O[C@@H](CC(O)=O)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccccc3)cc21","NameAliasMer":"BRD-K99609051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95682488","pert_iname":"BRD-K95682488","canonical_smiles":"COC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(OC)cc2)[C@@H](CO)O1","NameAliasMer":"BRD-K95682488","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72104609","pert_iname":"BRD-K72104609","canonical_smiles":"COC(=O)C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(OC)cc2)[C@H](CO)O1","NameAliasMer":"BRD-K72104609","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15968719","pert_iname":"BRD-K15968719","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCCCC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K15968719","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81400584","pert_iname":"BRD-K81400584","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O","NameAliasMer":"BRD-K81400584","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27885385","pert_iname":"BRD-K27885385","canonical_smiles":"OC[C@H]1O[C@@H](CC(O)=O)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccccc3)cc21","NameAliasMer":"BRD-K27885385","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64567246","pert_iname":"BRD-K64567246","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O","NameAliasMer":"BRD-K64567246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40610042","pert_iname":"BRD-K40610042","canonical_smiles":"OC[C@@H]1O[C@@H](CC(O)=O)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccccc3)cc21","NameAliasMer":"BRD-K40610042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95871937","pert_iname":"BRD-K95871937","canonical_smiles":"CNC[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K95871937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88936403","pert_iname":"BRD-K88936403","canonical_smiles":"CNC[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K88936403","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11625057","pert_iname":"BRD-K11625057","canonical_smiles":"CNC[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K11625057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54023716","pert_iname":"BRD-K54023716","canonical_smiles":"CNC[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K54023716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69241192","pert_iname":"BRD-K69241192","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccc2)C=C[C@@H]1NC(=O)NC1CCCCC1","NameAliasMer":"BRD-K69241192","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40804250","pert_iname":"BRD-K40804250","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccc2)C=C[C@H]1NC(=O)NC1CCCCC1","NameAliasMer":"BRD-K40804250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38904629","pert_iname":"BRD-K38904629","canonical_smiles":"COC(=O)C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(OC)cc2)[C@@H](CO)O1","NameAliasMer":"BRD-K38904629","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08658757","pert_iname":"BRD-K08658757","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccc2)C=C[C@H]1NC(=O)NC1CCCCC1","NameAliasMer":"BRD-K08658757","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52123140","pert_iname":"BRD-K52123140","canonical_smiles":"CNC[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K52123140","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82105033","pert_iname":"BRD-K82105033","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K82105033","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02624724","pert_iname":"BRD-K02624724","canonical_smiles":"CNC[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K02624724","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89366259","pert_iname":"BRD-K89366259","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K89366259","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21713052","pert_iname":"BRD-K21713052","canonical_smiles":"OC[C@@H]1O[C@H](CC(O)=O)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccccc3)cc21","NameAliasMer":"BRD-K21713052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70969650","pert_iname":"BRD-K70969650","canonical_smiles":"OC[C@@H]1O[C@@H](CC(O)=O)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccccc3)cc21","NameAliasMer":"BRD-K70969650","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44287054","pert_iname":"BRD-K44287054","canonical_smiles":"OC[C@@H]1O[C@H](CC(O)=O)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccccc3)cc21","NameAliasMer":"BRD-K44287054","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60107240","pert_iname":"BRD-K60107240","canonical_smiles":"OC[C@H]1O[C@H](CC(O)=O)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccccc3)cc21","NameAliasMer":"BRD-K60107240","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59772014","pert_iname":"BRD-K59772014","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O","NameAliasMer":"BRD-K59772014","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39489370","pert_iname":"BRD-K39489370","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O","NameAliasMer":"BRD-K39489370","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19429335","pert_iname":"BRD-K19429335","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O","NameAliasMer":"BRD-K19429335","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12460934","pert_iname":"BRD-K12460934","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(O)cc2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K12460934","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18629365","pert_iname":"BRD-K18629365","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K18629365","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87080934","pert_iname":"BRD-K87080934","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccccc2)C=C[C@H]1NC(=O)NC1CCCCC1","NameAliasMer":"BRD-K87080934","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97086564","pert_iname":"BRD-K97086564","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccc2)C=C[C@H]1NC(=O)NC1CCCCC1","NameAliasMer":"BRD-K97086564","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81574470","pert_iname":"BRD-K81574470","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccccc2)C=C[C@@H]1NC(=O)NC1CCCCC1","NameAliasMer":"BRD-K81574470","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13301506","pert_iname":"BRD-K13301506","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccc2)C=C[C@@H]1NC(=O)NC1CCCCC1","NameAliasMer":"BRD-K13301506","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62418408","pert_iname":"BRD-K62418408","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K62418408","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54742099","pert_iname":"BRD-K54742099","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K54742099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14258088","pert_iname":"BRD-K14258088","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K14258088","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42214389","pert_iname":"BRD-K42214389","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K42214389","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52468958","pert_iname":"BRD-K52468958","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(O)cc2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K52468958","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57639176","pert_iname":"BRD-K57639176","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(OC)cc2)[C@H](CO)O1","NameAliasMer":"BRD-K57639176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04877446","pert_iname":"BRD-K04877446","canonical_smiles":"CNC[C@@H]1OCc2cn(CCCC(=O)N(C[C@H]1C)[C@@H](C)CO)nn2","NameAliasMer":"BRD-K04877446","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60828476","pert_iname":"BRD-K60828476","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccc2)C=C[C@@H]1NC(=O)NC1CCCCC1","NameAliasMer":"BRD-K60828476","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64137284","pert_iname":"BRD-K64137284","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K64137284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22189231","pert_iname":"BRD-K22189231","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O","NameAliasMer":"BRD-K22189231","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95983807","pert_iname":"BRD-K95983807","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(OC)cc2)[C@@H](CO)O1","NameAliasMer":"BRD-K95983807","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91297952","pert_iname":"BRD-K91297952","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCCCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K91297952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43911180","pert_iname":"BRD-K43911180","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCCCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K43911180","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00542622","pert_iname":"BRD-K00542622","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCCCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K00542622","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96958073","pert_iname":"BRD-K96958073","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCC4CC4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K96958073","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82968105","pert_iname":"BRD-K82968105","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1O[C@H](CO)[C@@H](NS(=O)(=O)c2ccccc2)C=C1","NameAliasMer":"BRD-K82968105","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K25177502","pert_iname":"BRD-K25177502","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1O[C@@H](CO)[C@@H](NS(=O)(=O)c2ccccc2)C=C1","NameAliasMer":"BRD-K25177502","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K70721203","pert_iname":"BRD-K70721203","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccncc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K70721203","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29242326","pert_iname":"BRD-K29242326","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(ccc2S1(=O)=O)-c1cncnc1","NameAliasMer":"BRD-K29242326","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60267900","pert_iname":"BRD-K60267900","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(ccc2S1(=O)=O)-c1cncnc1","NameAliasMer":"BRD-K60267900","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K85095987","pert_iname":"BRD-K85095987","canonical_smiles":"COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@@H]([C@H]2C1)c1ccc(cc1)-c1ccccc1","NameAliasMer":"BRD-K85095987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39020351","pert_iname":"BRD-K39020351","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O","NameAliasMer":"BRD-K39020351","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52665916","pert_iname":"BRD-K52665916","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(ccc2S1(=O)=O)-c1cncnc1","NameAliasMer":"BRD-K52665916","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52657580","pert_iname":"BRD-K52657580","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(ccc2S1(=O)=O)-c1cncnc1","NameAliasMer":"BRD-K52657580","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K18558473","pert_iname":"BRD-K18558473","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K18558473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78944047","pert_iname":"BRD-K78944047","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCc2ccccc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K78944047","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16966765","pert_iname":"BRD-K16966765","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O","NameAliasMer":"BRD-K16966765","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89863047","pert_iname":"BRD-K89863047","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2CCCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccccc3)cc21","NameAliasMer":"BRD-K89863047","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89394474","pert_iname":"BRD-K89394474","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccccc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K89394474","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K24997610","pert_iname":"BRD-K24997610","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccccc3)cc21","NameAliasMer":"BRD-K24997610","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K35671498","pert_iname":"BRD-K35671498","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCc2ccccc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K35671498","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30301272","pert_iname":"BRD-K30301272","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4ccncc4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K30301272","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89632963","pert_iname":"BRD-K89632963","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K89632963","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93942001","pert_iname":"BRD-K93942001","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4ccncc4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K93942001","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K05831864","pert_iname":"BRD-K05831864","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K05831864","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84514454","pert_iname":"BRD-K84514454","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc2c(cccc2C1=O)N(C)C","NameAliasMer":"BRD-K84514454","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K21285405","pert_iname":"BRD-K21285405","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K21285405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34839838","pert_iname":"BRD-K34839838","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(ccc2S1(=O)=O)-c1cncnc1","NameAliasMer":"BRD-K34839838","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57155690","pert_iname":"BRD-K57155690","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)C#N)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K57155690","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26720280","pert_iname":"BRD-K26720280","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(cc2)C#N)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K26720280","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49424866","pert_iname":"BRD-K49424866","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O","NameAliasMer":"BRD-K49424866","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K75840180","pert_iname":"BRD-K75840180","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)CC1CC1","NameAliasMer":"BRD-K75840180","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76500652","pert_iname":"BRD-K76500652","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)CC1CC1","NameAliasMer":"BRD-K76500652","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53647853","pert_iname":"BRD-K53647853","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K53647853","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68379391","pert_iname":"BRD-K68379391","canonical_smiles":"COc1ccccc1-c1cnc2O[C@H](CN(C)C(=O)c3cccnc3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K68379391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04498687","pert_iname":"BRD-K04498687","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K04498687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67027685","pert_iname":"BRD-K67027685","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc2c(O[C@@H](CN(C)S(=O)(=O)c3ccccc3F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","NameAliasMer":"BRD-K67027685","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46065636","pert_iname":"BRD-K46065636","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K46065636","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89174739","pert_iname":"BRD-K89174739","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K89174739","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30022119","pert_iname":"BRD-K30022119","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K30022119","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71368065","pert_iname":"BRD-K71368065","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K71368065","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47461610","pert_iname":"BRD-K47461610","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K47461610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33064989","pert_iname":"BRD-K33064989","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K33064989","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30772101","pert_iname":"BRD-K30772101","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccc(F)c2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K30772101","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25193509","pert_iname":"BRD-K25193509","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K25193509","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33505770","pert_iname":"BRD-K33505770","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K33505770","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18142082","pert_iname":"BRD-K18142082","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K18142082","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68347834","pert_iname":"BRD-K68347834","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc2c(O[C@@H](CN(C)S(=O)(=O)c3ccccc3F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","NameAliasMer":"BRD-K68347834","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72894736","pert_iname":"BRD-K72894736","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K72894736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81082552","pert_iname":"BRD-K81082552","canonical_smiles":"COC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K81082552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77548697","pert_iname":"BRD-K77548697","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K77548697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43298189","pert_iname":"BRD-K43298189","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)Cc3ccccc3)[C@H](C)CN([C@H](C)CO)C(=O)Cc2c1","NameAliasMer":"BRD-K43298189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06886551","pert_iname":"BRD-K06886551","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K06886551","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75041866","pert_iname":"BRD-K75041866","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)Cc3ccccc3)[C@H](C)CN([C@H](C)CO)C(=O)Cc2c1","NameAliasMer":"BRD-K75041866","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50617795","pert_iname":"BRD-K50617795","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)Cc3ccccc3)[C@H](C)CN([C@@H](C)CO)C(=O)Cc2c1","NameAliasMer":"BRD-K50617795","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23166347","pert_iname":"BRD-K23166347","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K23166347","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72468471","pert_iname":"BRD-K72468471","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)Cc3ccccc3)[C@@H](C)CN([C@@H](C)CO)C(=O)Cc2c1","NameAliasMer":"BRD-K72468471","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48235533","pert_iname":"BRD-K48235533","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K48235533","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53241408","pert_iname":"BRD-K53241408","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc2c(O[C@H](CN(C)S(=O)(=O)c3ccccc3F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","NameAliasMer":"BRD-K53241408","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K13090434","pert_iname":"BRD-K13090434","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K13090434","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47326075","pert_iname":"BRD-K47326075","canonical_smiles":"COC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K47326075","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91843292","pert_iname":"BRD-K91843292","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccncc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccccc3F)cc21","NameAliasMer":"BRD-K91843292","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99982687","pert_iname":"BRD-K99982687","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccncc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccccc3F)cc21","NameAliasMer":"BRD-K99982687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50689779","pert_iname":"BRD-K50689779","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccncc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccccc3F)cc21","NameAliasMer":"BRD-K50689779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90881556","pert_iname":"BRD-K90881556","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K90881556","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96164740","pert_iname":"BRD-K96164740","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccncc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccccc3F)cc21","NameAliasMer":"BRD-K96164740","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87461415","pert_iname":"BRD-K87461415","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K87461415","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K14241686","pert_iname":"BRD-K14241686","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc2c(O[C@H](CN(C)S(=O)(=O)c3ccccc3F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","NameAliasMer":"BRD-K14241686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93503664","pert_iname":"BRD-K93503664","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc1ccc2O[C@H]3[C@@H](CO)O[C@H](C[C@H]3c2c1)CC(=O)NCC(F)(F)F","NameAliasMer":"BRD-K93503664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69154646","pert_iname":"BRD-K69154646","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K69154646","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K40221630","pert_iname":"BRD-K40221630","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K40221630","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87884409","pert_iname":"BRD-K87884409","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K87884409","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39052671","pert_iname":"BRD-K39052671","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K39052671","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K81706364","pert_iname":"BRD-K81706364","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccc(OC)cc4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K81706364","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K64183190","pert_iname":"BRD-K64183190","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K64183190","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68635551","pert_iname":"BRD-K68635551","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K68635551","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65266979","pert_iname":"BRD-K65266979","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K65266979","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61845512","pert_iname":"BRD-K61845512","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K61845512","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55916310","pert_iname":"BRD-K55916310","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc3ccn(C)c3c2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K55916310","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78747341","pert_iname":"BRD-K78747341","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccncc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccccc3F)cc21","NameAliasMer":"BRD-K78747341","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30382953","pert_iname":"BRD-K30382953","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3ccn(C)c3c2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K30382953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88357881","pert_iname":"BRD-K88357881","canonical_smiles":"COc1ccccc1-c1cnc2O[C@@H](CN(C)C(=O)c3cccnc3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K88357881","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31897694","pert_iname":"BRD-K31897694","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K31897694","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57051157","pert_iname":"BRD-K57051157","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K57051157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47620421","pert_iname":"BRD-K47620421","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K47620421","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09395335","pert_iname":"BRD-K09395335","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K09395335","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05802716","pert_iname":"BRD-K05802716","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K05802716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37094091","pert_iname":"BRD-K37094091","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K37094091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57346660","pert_iname":"BRD-K57346660","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K57346660","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10590495","pert_iname":"BRD-K10590495","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C","NameAliasMer":"BRD-K10590495","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90686617","pert_iname":"BRD-K90686617","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C","NameAliasMer":"BRD-K90686617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63757821","pert_iname":"BRD-K63757821","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C","NameAliasMer":"BRD-K63757821","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51577639","pert_iname":"BRD-K51577639","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C","NameAliasMer":"BRD-K51577639","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59778279","pert_iname":"BRD-K59778279","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C","NameAliasMer":"BRD-K59778279","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25484053","pert_iname":"BRD-K25484053","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C","NameAliasMer":"BRD-K25484053","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72773309","pert_iname":"BRD-K72773309","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc1ccc2O[C@H]3[C@H](CO)O[C@H](C[C@H]3c2c1)CC(=O)NCC(F)(F)F","NameAliasMer":"BRD-K72773309","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00667983","pert_iname":"BRD-K00667983","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C","NameAliasMer":"BRD-K00667983","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99783492","pert_iname":"BRD-K99783492","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K99783492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90625171","pert_iname":"BRD-K90625171","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K90625171","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79438478","pert_iname":"BRD-K79438478","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K79438478","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72932441","pert_iname":"BRD-K72932441","canonical_smiles":"OC[C@H]1O[C@H](CC(O)=O)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K72932441","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09414286","pert_iname":"BRD-K09414286","canonical_smiles":"OC[C@H]1O[C@@H](CC(O)=O)C[C@H]2[C@@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K09414286","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75135426","pert_iname":"BRD-K75135426","canonical_smiles":"OC[C@@H]1O[C@H](CC(O)=O)C[C@H]2[C@@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K75135426","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82362034","pert_iname":"BRD-K82362034","canonical_smiles":"OC[C@H]1O[C@H](CC(O)=O)C[C@H]2[C@@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K82362034","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23461342","pert_iname":"BRD-K23461342","canonical_smiles":"COCc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3c(C)noc3C)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K23461342","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82324807","pert_iname":"BRD-K82324807","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCOCC2)CC[C@@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K82324807","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77638937","pert_iname":"BRD-K77638937","canonical_smiles":"OC[C@H]1O[C@@H](CC(O)=O)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K77638937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07489055","pert_iname":"BRD-K07489055","canonical_smiles":"COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3c(C)noc3C)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K07489055","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90335150","pert_iname":"BRD-K90335150","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccncn2)C=C[C@@H]1NC(=O)c1ccccc1","NameAliasMer":"BRD-K90335150","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45974539","pert_iname":"BRD-K45974539","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)C2CCOCC2)CC[C@@H]1NC(=O)Nc1cccc(Cl)c1","NameAliasMer":"BRD-K45974539","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21051792","pert_iname":"BRD-K21051792","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)C2CCOCC2)CC[C@H]1NC(=O)Nc1cccc(Cl)c1","NameAliasMer":"BRD-K21051792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50400833","pert_iname":"BRD-K50400833","canonical_smiles":"COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3c(C)noc3C)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K50400833","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01759041","pert_iname":"BRD-K01759041","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccncn2)C=C[C@H]1NC(=O)c1ccccc1","NameAliasMer":"BRD-K01759041","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92776249","pert_iname":"BRD-K92776249","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@H]1C)C(=O)C1CCC1","NameAliasMer":"BRD-K92776249","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00260816","pert_iname":"BRD-K00260816","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccncn2)C=C[C@H]1NC(=O)c1ccccc1","NameAliasMer":"BRD-K00260816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95294904","pert_iname":"BRD-K95294904","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@H]1C)C(=O)C1CCC1","NameAliasMer":"BRD-K95294904","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48448518","pert_iname":"BRD-K48448518","canonical_smiles":"COCc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3c(C)noc3C)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K48448518","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48255349","pert_iname":"BRD-K48255349","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)C1CCC1","NameAliasMer":"BRD-K48255349","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37770214","pert_iname":"BRD-K37770214","canonical_smiles":"CC=Cc1cnc2O[C@H](CN(C)CC3CCCC3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K37770214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77250455","pert_iname":"BRD-K77250455","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)C1CCC1","NameAliasMer":"BRD-K77250455","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63401627","pert_iname":"BRD-K63401627","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)C1CCC1","NameAliasMer":"BRD-K63401627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34335352","pert_iname":"BRD-K34335352","canonical_smiles":"COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)c3ccncc3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K34335352","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13309366","pert_iname":"BRD-K13309366","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)C1CCC1","NameAliasMer":"BRD-K13309366","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71460915","pert_iname":"BRD-K71460915","canonical_smiles":"COCc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3c(C)noc3C)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K71460915","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53639581","pert_iname":"BRD-K53639581","canonical_smiles":"OC[C@@H]1O[C@H](CC(O)=O)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K53639581","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16940345","pert_iname":"BRD-K16940345","canonical_smiles":"OC[C@@H]1O[C@@H](CC(O)=O)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K16940345","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12312755","pert_iname":"BRD-K12312755","canonical_smiles":"OC[C@@H]1O[C@@H](CC(O)=O)C[C@H]2[C@@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K12312755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66623602","pert_iname":"BRD-K66623602","canonical_smiles":"CNC[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO)C#CCOC","NameAliasMer":"BRD-K66623602","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05777604","pert_iname":"BRD-K05777604","canonical_smiles":"CNC[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@H](C)CO)C#CCOC","NameAliasMer":"BRD-K05777604","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42855618","pert_iname":"BRD-K42855618","canonical_smiles":"COCc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3c(C)noc3C)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K42855618","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25608271","pert_iname":"BRD-K25608271","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C2=O)OC)C(=O)COC)c1","NameAliasMer":"BRD-K25608271","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91470977","pert_iname":"BRD-K91470977","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)COC)c1","NameAliasMer":"BRD-K91470977","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69918256","pert_iname":"BRD-K69918256","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C2=O)OC)C(=O)COC)c1","NameAliasMer":"BRD-K69918256","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74651253","pert_iname":"BRD-K74651253","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)Cc2ccccn2)C=C1","NameAliasMer":"BRD-K74651253","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79159743","pert_iname":"BRD-K79159743","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1","NameAliasMer":"BRD-K79159743","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K94540403","pert_iname":"BRD-K94540403","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1","NameAliasMer":"BRD-K94540403","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40252598","pert_iname":"BRD-K40252598","canonical_smiles":"CNC[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO)C#CCOC","NameAliasMer":"BRD-K40252598","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K29628221","pert_iname":"BRD-K29628221","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)C2CCOCC2)CC[C@@H]1NC(=O)Nc1cccc(Cl)c1","NameAliasMer":"BRD-K29628221","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88384015","pert_iname":"BRD-K88384015","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K88384015","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K64317740","pert_iname":"BRD-K64317740","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)CCC)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K64317740","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66708851","pert_iname":"BRD-K66708851","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K66708851","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67261586","pert_iname":"BRD-K67261586","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC2CC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)C3CCC3)cc21","NameAliasMer":"BRD-K67261586","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13110820","pert_iname":"BRD-K13110820","canonical_smiles":"COCc1cn(CC[C@@H]2CC[C@H](NC(=O)c3ccncc3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K13110820","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08406395","pert_iname":"BRD-K08406395","canonical_smiles":"COCc1cn(CC[C@H]2CC[C@@H](NC(=O)c3ccncc3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K08406395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50423606","pert_iname":"BRD-K50423606","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1","NameAliasMer":"BRD-K50423606","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48699175","pert_iname":"BRD-K48699175","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1","NameAliasMer":"BRD-K48699175","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17749779","pert_iname":"BRD-K17749779","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1","NameAliasMer":"BRD-K17749779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22789469","pert_iname":"BRD-K22789469","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)CCC)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K22789469","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10135449","pert_iname":"BRD-K10135449","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1","NameAliasMer":"BRD-K10135449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35527855","pert_iname":"BRD-K35527855","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)CCC)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K35527855","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55399138","pert_iname":"BRD-K55399138","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(cccc2C1=O)N(C)C","NameAliasMer":"BRD-K55399138","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27058632","pert_iname":"BRD-K27058632","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)COC)c1","NameAliasMer":"BRD-K27058632","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88069191","pert_iname":"BRD-K88069191","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC2CC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)C3CCC3)cc21","NameAliasMer":"BRD-K88069191","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37961770","pert_iname":"BRD-K37961770","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)CCC)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K37961770","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66222602","pert_iname":"BRD-K66222602","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CCC1","NameAliasMer":"BRD-K66222602","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55465787","pert_iname":"BRD-K55465787","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC2CC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)C3CCC3)cc21","NameAliasMer":"BRD-K55465787","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30467307","pert_iname":"BRD-K30467307","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K30467307","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90821428","pert_iname":"BRD-K90821428","canonical_smiles":"CNC[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO)C#CCOC","NameAliasMer":"BRD-K90821428","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30214445","pert_iname":"BRD-K30214445","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCOCC2)CC[C@@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K30214445","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09693670","pert_iname":"BRD-K09693670","canonical_smiles":"COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)c3ccncc3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K09693670","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63394284","pert_iname":"BRD-K63394284","canonical_smiles":"CNC[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO)C#CCOC","NameAliasMer":"BRD-K63394284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12593465","pert_iname":"BRD-K12593465","canonical_smiles":"CNC[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO)C#CCOC","NameAliasMer":"BRD-K12593465","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69914820","pert_iname":"BRD-K69914820","canonical_smiles":"COCc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3c(C)noc3C)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K69914820","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94411351","pert_iname":"BRD-K94411351","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCOCC2)CC[C@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K94411351","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93927229","pert_iname":"BRD-K93927229","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K93927229","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69073616","pert_iname":"BRD-K69073616","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K69073616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39449072","pert_iname":"BRD-K39449072","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K39449072","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47535493","pert_iname":"BRD-K47535493","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K47535493","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34739404","pert_iname":"BRD-K34739404","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K34739404","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47841020","pert_iname":"BRD-K47841020","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K47841020","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75037209","pert_iname":"BRD-K75037209","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K75037209","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32170456","pert_iname":"BRD-K32170456","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K32170456","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89660028","pert_iname":"BRD-K89660028","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(cccc2C1=O)N(C)C","NameAliasMer":"BRD-K89660028","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K01774461","pert_iname":"BRD-K01774461","canonical_smiles":"COCc1cn(CC[C@H]2CC[C@@H](NC(=O)c3ccncc3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K01774461","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68087668","pert_iname":"BRD-K68087668","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1O[C@H](CO)[C@H](NC(=O)Cc2ccccn2)C=C1","NameAliasMer":"BRD-K68087668","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K54260552","pert_iname":"BRD-K54260552","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccncn2)C=C[C@H]1NC(=O)c1ccccc1","NameAliasMer":"BRD-K54260552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26321439","pert_iname":"BRD-K26321439","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccncn2)C=C[C@@H]1NC(=O)c1ccccc1","NameAliasMer":"BRD-K26321439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03599607","pert_iname":"BRD-K03599607","canonical_smiles":"CN(C)Cc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3ccc4OCOc4c3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K03599607","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93459372","pert_iname":"BRD-K93459372","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1","NameAliasMer":"BRD-K93459372","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92632379","pert_iname":"BRD-K92632379","canonical_smiles":"COCc1cn(CC[C@H]2CC[C@H](NC(=O)c3ccncc3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K92632379","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71216961","pert_iname":"BRD-K71216961","canonical_smiles":"COCc1cn(CC[C@H]2CC[C@H](NC(=O)c3ccncc3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K71216961","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05304510","pert_iname":"BRD-K05304510","canonical_smiles":"COCc1cn(CC[C@@H]2CC[C@H](NC(=O)c3ccncc3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K05304510","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66954388","pert_iname":"BRD-K66954388","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1O[C@@H](CO)[C@@H](NC(=O)Cc2ccccn2)C=C1","NameAliasMer":"BRD-K66954388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95160020","pert_iname":"BRD-K95160020","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1O[C@@H](CO)[C@@H](NC(=O)Cc2ccccn2)C=C1","NameAliasMer":"BRD-K95160020","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04513994","pert_iname":"BRD-K04513994","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1O[C@@H](CO)[C@H](NC(=O)Cc2ccccn2)C=C1","NameAliasMer":"BRD-K04513994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34531548","pert_iname":"BRD-K34531548","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1O[C@@H](CO)[C@H](NC(=O)Cc2ccccn2)C=C1","NameAliasMer":"BRD-K34531548","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88988134","pert_iname":"BRD-K88988134","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO","NameAliasMer":"BRD-K88988134","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75331656","pert_iname":"BRD-K75331656","canonical_smiles":"COc1ccccc1-c1ccc2c(O[C@H](CN(C)CC3CCOCC3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","NameAliasMer":"BRD-K75331656","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68605096","pert_iname":"BRD-K68605096","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO","NameAliasMer":"BRD-K68605096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65828139","pert_iname":"BRD-K65828139","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO","NameAliasMer":"BRD-K65828139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40679791","pert_iname":"BRD-K40679791","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO","NameAliasMer":"BRD-K40679791","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91406875","pert_iname":"BRD-K91406875","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K91406875","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97138361","pert_iname":"BRD-K97138361","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc2c(NC(=O)c3cnccn3)cccc2C1=O","NameAliasMer":"BRD-K97138361","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95763144","pert_iname":"BRD-K95763144","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc2c(NC(=O)c3cnccn3)cccc2C1=O","NameAliasMer":"BRD-K95763144","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06261202","pert_iname":"BRD-K06261202","canonical_smiles":"COc1ccccc1-c1ccc2c(O[C@@H](CN(C)CC3CCOCC3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","NameAliasMer":"BRD-K06261202","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94514173","pert_iname":"BRD-K94514173","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO","NameAliasMer":"BRD-K94514173","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85275903","pert_iname":"BRD-K85275903","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO","NameAliasMer":"BRD-K85275903","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98856654","pert_iname":"BRD-K98856654","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO","NameAliasMer":"BRD-K98856654","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10058823","pert_iname":"BRD-K10058823","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K10058823","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33287655","pert_iname":"BRD-K33287655","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1ccccc1F","NameAliasMer":"BRD-K33287655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52152765","pert_iname":"BRD-K52152765","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCCN(C)C)cc2CC(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K52152765","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37892442","pert_iname":"BRD-K37892442","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K37892442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41433616","pert_iname":"BRD-K41433616","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCCN(C)C)cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K41433616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96557209","pert_iname":"BRD-K96557209","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCc2ccccc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3cccnc3)cc21","NameAliasMer":"BRD-K96557209","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20847739","pert_iname":"BRD-K20847739","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@H]1OCc2cn(CCCC(=O)N(C[C@H]1C)[C@@H](C)CO)nn2","NameAliasMer":"BRD-K20847739","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44344720","pert_iname":"BRD-K44344720","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K44344720","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55814495","pert_iname":"BRD-K55814495","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K55814495","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18109695","pert_iname":"BRD-K18109695","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC1=O","NameAliasMer":"BRD-K18109695","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87779720","pert_iname":"BRD-K87779720","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCCc4ccccc4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K87779720","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70158474","pert_iname":"BRD-K70158474","canonical_smiles":"CC(C)OC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K70158474","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63547380","pert_iname":"BRD-K63547380","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K63547380","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69671285","pert_iname":"BRD-K69671285","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K69671285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49108064","pert_iname":"BRD-K49108064","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K49108064","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27885839","pert_iname":"BRD-K27885839","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(OC)c3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K27885839","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86448296","pert_iname":"BRD-K86448296","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@H]1OCc2cn(CCCC(=O)N(C[C@H]1C)[C@H](C)CO)nn2","NameAliasMer":"BRD-K86448296","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50140257","pert_iname":"BRD-K50140257","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@H]1OCc2cn(CCCC(=O)N(C[C@@H]1C)[C@H](C)CO)nn2","NameAliasMer":"BRD-K50140257","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34005205","pert_iname":"BRD-K34005205","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2cn(CCCC(=O)N(C[C@H]1C)[C@@H](C)CO)nn2","NameAliasMer":"BRD-K34005205","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28264750","pert_iname":"BRD-K28264750","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC1=O","NameAliasMer":"BRD-K28264750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82112239","pert_iname":"BRD-K82112239","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc2ccc(cc2CC1=O)N(C)C","NameAliasMer":"BRD-K82112239","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13968264","pert_iname":"BRD-K13968264","canonical_smiles":"CC(C)OC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K13968264","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55147629","pert_iname":"BRD-K55147629","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc2ccc(cc2CC1=O)N(C)C","NameAliasMer":"BRD-K55147629","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16929626","pert_iname":"BRD-K16929626","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC1=O","NameAliasMer":"BRD-K16929626","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52956006","pert_iname":"BRD-K52956006","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc2ccc(cc2CC1=O)N(C)C","NameAliasMer":"BRD-K52956006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89811208","pert_iname":"BRD-K89811208","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1ccccc1F","NameAliasMer":"BRD-K89811208","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52566202","pert_iname":"BRD-K52566202","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1ccccc1F","NameAliasMer":"BRD-K52566202","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51131084","pert_iname":"BRD-K51131084","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)c1ccccc1F","NameAliasMer":"BRD-K51131084","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85996308","pert_iname":"BRD-K85996308","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCCN(C)C)cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K85996308","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82609503","pert_iname":"BRD-K82609503","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1ccccc1F","NameAliasMer":"BRD-K82609503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44894536","pert_iname":"BRD-K44894536","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O","NameAliasMer":"BRD-K44894536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77119472","pert_iname":"BRD-K77119472","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)Cc1ccccn1","NameAliasMer":"BRD-K77119472","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99978187","pert_iname":"BRD-K99978187","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O","NameAliasMer":"BRD-K99978187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98249237","pert_iname":"BRD-K98249237","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)Cc1ccccn1","NameAliasMer":"BRD-K98249237","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24700188","pert_iname":"BRD-K24700188","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)Cc1ccccn1","NameAliasMer":"BRD-K24700188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91361836","pert_iname":"BRD-K91361836","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O","NameAliasMer":"BRD-K91361836","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60932633","pert_iname":"BRD-K60932633","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)Cc1ccccn1","NameAliasMer":"BRD-K60932633","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15898103","pert_iname":"BRD-K15898103","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc2ccc(cc2CC1=O)N(C)C","NameAliasMer":"BRD-K15898103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88996011","pert_iname":"BRD-K88996011","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)c1ccccc1F","NameAliasMer":"BRD-K88996011","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K14645917","pert_iname":"BRD-K14645917","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@H]1C)C(=O)c1ccccc1F","NameAliasMer":"BRD-K14645917","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K68530167","pert_iname":"BRD-K68530167","canonical_smiles":"COC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NS(=O)(=O)c4cccc(OC)c4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K68530167","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61623863","pert_iname":"BRD-K61623863","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K61623863","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77498991","pert_iname":"BRD-K77498991","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)NCc5ccc6OCOc6c5)O[C@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K77498991","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K28694162","pert_iname":"BRD-K28694162","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K28694162","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86893953","pert_iname":"BRD-K86893953","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K86893953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29163534","pert_iname":"BRD-K29163534","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K29163534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24907498","pert_iname":"BRD-K24907498","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K24907498","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46703028","pert_iname":"BRD-K46703028","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K46703028","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37479727","pert_iname":"BRD-K37479727","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K37479727","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41133627","pert_iname":"BRD-K41133627","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K41133627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17285234","pert_iname":"BRD-K17285234","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@H](CC(=O)NCC5CC5)O[C@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K17285234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31122616","pert_iname":"BRD-K31122616","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K31122616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32214429","pert_iname":"BRD-K32214429","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)NCC5CC5)O[C@@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K32214429","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03540982","pert_iname":"BRD-K03540982","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)NCc5ccc6OCOc6c5)O[C@@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K03540982","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86964464","pert_iname":"BRD-K86964464","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)NC4CCCC4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K86964464","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52977489","pert_iname":"BRD-K52977489","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)NCc5ccc6OCOc6c5)O[C@@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K52977489","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51490423","pert_iname":"BRD-K51490423","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K51490423","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39134386","pert_iname":"BRD-K39134386","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K39134386","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65315551","pert_iname":"BRD-K65315551","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)NC3CCCC3)cc21","NameAliasMer":"BRD-K65315551","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64663625","pert_iname":"BRD-K64663625","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K64663625","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97595801","pert_iname":"BRD-K97595801","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K97595801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18094884","pert_iname":"BRD-K18094884","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K18094884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63188051","pert_iname":"BRD-K63188051","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K63188051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29420358","pert_iname":"BRD-K29420358","canonical_smiles":"C[C@H](NC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K29420358","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95963125","pert_iname":"BRD-K95963125","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K95963125","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K91576495","pert_iname":"BRD-K91576495","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K91576495","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39179354","pert_iname":"BRD-K39179354","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K39179354","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K18944654","pert_iname":"BRD-K18944654","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K18944654","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87995704","pert_iname":"BRD-K87995704","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K87995704","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K76812105","pert_iname":"BRD-K76812105","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K76812105","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37431309","pert_iname":"BRD-K37431309","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccnc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Cc3ccncc3)cc21","NameAliasMer":"BRD-K37431309","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26094217","pert_iname":"BRD-K26094217","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K26094217","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91120514","pert_iname":"BRD-K91120514","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K91120514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85359206","pert_iname":"BRD-K85359206","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)CC","NameAliasMer":"BRD-K85359206","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77894681","pert_iname":"BRD-K77894681","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K77894681","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30921693","pert_iname":"BRD-K30921693","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)CC","NameAliasMer":"BRD-K30921693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23840704","pert_iname":"BRD-K23840704","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)CC","NameAliasMer":"BRD-K23840704","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53257131","pert_iname":"BRD-K53257131","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)CC","NameAliasMer":"BRD-K53257131","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16468319","pert_iname":"BRD-K16468319","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K16468319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52833964","pert_iname":"BRD-K52833964","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K52833964","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92712225","pert_iname":"BRD-K92712225","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K92712225","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17765399","pert_iname":"BRD-K17765399","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K17765399","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65780164","pert_iname":"BRD-K65780164","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)NCC5CC5)O[C@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K65780164","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05181466","pert_iname":"BRD-K05181466","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)NC3CCCC3)cc21","NameAliasMer":"BRD-K05181466","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86792405","pert_iname":"BRD-K86792405","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)NC3CCCC3)cc21","NameAliasMer":"BRD-K86792405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12531686","pert_iname":"BRD-K12531686","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCN2CCCCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)NC3CCCC3)cc21","NameAliasMer":"BRD-K12531686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72317601","pert_iname":"BRD-K72317601","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K72317601","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57404319","pert_iname":"BRD-K57404319","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)NC3CCCC3)cc21","NameAliasMer":"BRD-K57404319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87141723","pert_iname":"BRD-K87141723","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K87141723","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49203165","pert_iname":"BRD-K49203165","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K49203165","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27600134","pert_iname":"BRD-K27600134","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K27600134","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44760023","pert_iname":"BRD-K44760023","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K44760023","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30220159","pert_iname":"BRD-K30220159","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K30220159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93101873","pert_iname":"BRD-K93101873","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K93101873","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92884779","pert_iname":"BRD-K92884779","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K92884779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63145472","pert_iname":"BRD-K63145472","canonical_smiles":"C[C@H](NC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K63145472","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44582497","pert_iname":"BRD-K44582497","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K44582497","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91836330","pert_iname":"BRD-K91836330","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K91836330","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65796649","pert_iname":"BRD-K65796649","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCN2CCCCC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)NC3CCCC3)cc21","NameAliasMer":"BRD-K65796649","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79688948","pert_iname":"BRD-K79688948","canonical_smiles":"COC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NS(=O)(=O)c4cccc(OC)c4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K79688948","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27599706","pert_iname":"BRD-K27599706","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@H](CC(=O)NCc5ccc6OCOc6c5)O[C@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K27599706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56075657","pert_iname":"BRD-K56075657","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K56075657","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53499221","pert_iname":"BRD-K53499221","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K53499221","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63504496","pert_iname":"BRD-K63504496","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)CN(C)C)cc23)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K63504496","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82175530","pert_iname":"BRD-K82175530","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K82175530","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80336250","pert_iname":"BRD-K80336250","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K80336250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92359570","pert_iname":"BRD-K92359570","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K92359570","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12841150","pert_iname":"BRD-K12841150","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)CC","NameAliasMer":"BRD-K12841150","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29138092","pert_iname":"BRD-K29138092","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K29138092","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70717477","pert_iname":"BRD-K70717477","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K70717477","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54262203","pert_iname":"BRD-K54262203","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K54262203","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66497480","pert_iname":"BRD-K66497480","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccnc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Cc3ccncc3)cc21","NameAliasMer":"BRD-K66497480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A05077036","pert_iname":"614_7033_4267","canonical_smiles":"CCCS(=O)(=O)NC(=O)C1(C)CCN(C1)C(=O)c1c(F)cccc1F","NameAliasMer":"614_7033_4267","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A89354030","pert_iname":"BRD-A89354030","canonical_smiles":"CC1CCCCN1C(=O)Cn1ncc2c1c1cc(C)ccc1oc2=O","NameAliasMer":"BRD-A89354030","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A14564019","pert_iname":"620_7033_4267","canonical_smiles":"CCCS(=O)(=O)NC(=O)C1(C)CCCN(C1)C(=O)c1c(F)cccc1F","NameAliasMer":"620_7033_4267","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A98277486","pert_iname":"614_6900_7557","canonical_smiles":"CC1(CCN(C1)C(=O)COCc1ccccc1)C(=O)NS(=O)(=O)C1CC1","NameAliasMer":"614_6900_7557","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03608799","pert_iname":"BRD-K03608799","canonical_smiles":"CCOc1ccc(NC(=O)c2cc3c(n2C)c2ccccc2n(C)c3=O)cc1","NameAliasMer":"BRD-K03608799","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81821040","pert_iname":"BRD-K81821040","canonical_smiles":"CCOc1ccc2nc(NC(=O)CSc3nnnn3C3CCCCC3)sc2c1","NameAliasMer":"BRD-K81821040","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85615919","pert_iname":"BRD-K85615919","canonical_smiles":"[O-][N+](=O)c1cccc(c1)C(=O)CSc1nc[nH]n1","NameAliasMer":"BRD-K85615919","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A27407220","pert_iname":"BRD-A27407220","canonical_smiles":"Cc1cccc2cc(C(N3CCCC3)c3nnnn3Cc3ccc4OCOc4c3)c(O)nc12","NameAliasMer":"BRD-A27407220","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39081386","pert_iname":"BRD-K39081386","canonical_smiles":"COCC(=O)Nc1nnc(s1)-c1ccc(cc1)C(C)(C)C","NameAliasMer":"BRD-K39081386","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35026224","pert_iname":"BRD-K35026224","canonical_smiles":"Clc1ccc(NC(=O)CN2CCN(CC2)S(=O)(=O)N2CCCCC2)cc1Cl","NameAliasMer":"BRD-K35026224","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A13082766","pert_iname":"BRD-A13082766","canonical_smiles":"Clc1ccc(cc1)C(=O)NCC1COc2ccccc2O1","NameAliasMer":"BRD-A13082766","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93543569","pert_iname":"BRD-K93543569","canonical_smiles":"O=C(Cn1ccc2ccc(cc12)C#N)NC1CCCCC1","NameAliasMer":"BRD-K93543569","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48691513","pert_iname":"BRD-K48691513","canonical_smiles":"Cc1cccc(NC(=O)CS(=O)(=O)Cc2ccccc2)n1","NameAliasMer":"BRD-K48691513","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05940224","pert_iname":"BRD-K05940224","canonical_smiles":"Oc1nc(CN(C2CCCC2)C(=O)NCc2ccccc2)nc2ccccc12","NameAliasMer":"BRD-K05940224","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51608472","pert_iname":"BRD-K51608472","canonical_smiles":"CN(C)c1ccc(cc1)-c1nnn(CC(=O)Nc2ccccc2N2CCOCC2)n1","NameAliasMer":"BRD-K51608472","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97526959","pert_iname":"BRD-K97526959","canonical_smiles":"COc1ccc(cc1)-c1nc2cc(NC(=O)c3ccc4OCOc4c3)ccc2o1","NameAliasMer":"BRD-K97526959","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87879912","pert_iname":"BRD-K87879912","canonical_smiles":"O=S(=O)(CCOc1ccccc1)c1nc2ccccc2[nH]1","NameAliasMer":"BRD-K87879912","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A54490075","pert_iname":"BRD-A54490075","canonical_smiles":"O=C(NC1CCCCC1)NC1(CCCCC1)C(=O)N1CCN2CCCC2C1","NameAliasMer":"BRD-A54490075","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81522184","pert_iname":"BRD-K81522184","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)NCc1ccccc1","NameAliasMer":"BRD-K81522184","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A18825024","pert_iname":"BRD-A18825024","canonical_smiles":"COc1ccc(cc1OC)C(N(Cc1ccc(F)cc1)C(=O)c1cc[nH]n1)C(=O)NC1CCCC1","NameAliasMer":"BRD-A18825024","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86721033","pert_iname":"BRD-K86721033","canonical_smiles":"Clc1ccc(OC(=O)N2CCCCC2)c2ncccc12","NameAliasMer":"BRD-K86721033","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48899005","pert_iname":"BRD-K48899005","canonical_smiles":"Clc1nn2cnnc2c2ccccc12","NameAliasMer":"BRD-K48899005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A39506880","pert_iname":"BRD-A39506880","canonical_smiles":"CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1","NameAliasMer":"BRD-A39506880","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80456018","pert_iname":"BRD-K80456018","canonical_smiles":"CN(C)C(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1[C@@H](CO)N2[C@H]1CN(CC2=O)C(=O)CC1CC1","NameAliasMer":"BRD-K80456018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22063616","pert_iname":"BRD-K22063616","canonical_smiles":"O=C(Nc1ccc2c(c1)oc1ccccc21)N1CCOCC1","NameAliasMer":"BRD-K22063616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79928346","pert_iname":"BRD-K79928346","canonical_smiles":"Nc1ccc(cc1)-c1ccc(N)cc1","NameAliasMer":"BRD-K79928346","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17239874","pert_iname":"BRD-K17239874","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K17239874","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16976282","pert_iname":"BRD-K16976282","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K16976282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18599462","pert_iname":"BRD-K18599462","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K18599462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17790483","pert_iname":"BRD-K17790483","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K17790483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19325444","pert_iname":"BRD-K19325444","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K19325444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18527484","pert_iname":"BRD-K18527484","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K18527484","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17852428","pert_iname":"BRD-K17852428","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K17852428","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16305571","pert_iname":"BRD-K16305571","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K16305571","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16754572","pert_iname":"BRD-K16754572","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K16754572","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18101782","pert_iname":"BRD-K18101782","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)N(C)C","NameAliasMer":"BRD-K18101782","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18346873","pert_iname":"BRD-K18346873","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K18346873","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18573205","pert_iname":"BRD-K18573205","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K18573205","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17234088","pert_iname":"BRD-K17234088","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K17234088","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16689648","pert_iname":"BRD-K16689648","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K16689648","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16626032","pert_iname":"BRD-K16626032","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K16626032","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16681480","pert_iname":"BRD-K16681480","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O","NameAliasMer":"BRD-K16681480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17886576","pert_iname":"BRD-K17886576","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K17886576","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17893805","pert_iname":"BRD-K17893805","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K17893805","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18245187","pert_iname":"BRD-K18245187","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K18245187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16214172","pert_iname":"BRD-K16214172","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K16214172","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18173053","pert_iname":"BRD-K18173053","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K18173053","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19183365","pert_iname":"BRD-K19183365","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K19183365","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17553044","pert_iname":"BRD-K17553044","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K17553044","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17854062","pert_iname":"BRD-K17854062","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)N(C)C","NameAliasMer":"BRD-K17854062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17410712","pert_iname":"BRD-K17410712","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K17410712","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17821077","pert_iname":"BRD-K17821077","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K17821077","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17144037","pert_iname":"BRD-K17144037","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K17144037","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17285268","pert_iname":"BRD-K17285268","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K17285268","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18352607","pert_iname":"BRD-K18352607","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K18352607","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18594025","pert_iname":"BRD-K18594025","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K18594025","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18332967","pert_iname":"BRD-K18332967","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K18332967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19266588","pert_iname":"BRD-K19266588","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K19266588","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16891407","pert_iname":"BRD-K16891407","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K16891407","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18865369","pert_iname":"BRD-K18865369","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C(=O)c3ccccc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K18865369","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19133474","pert_iname":"BRD-K19133474","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](C)CCCCO[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","NameAliasMer":"BRD-K19133474","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17063694","pert_iname":"BRD-K17063694","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K17063694","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17059629","pert_iname":"BRD-K17059629","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K17059629","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18368161","pert_iname":"BRD-K18368161","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K18368161","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16331797","pert_iname":"BRD-K16331797","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K16331797","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19175647","pert_iname":"BRD-K19175647","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K19175647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18409585","pert_iname":"BRD-K18409585","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(N)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K18409585","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16554464","pert_iname":"BRD-K16554464","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)N(C)C","NameAliasMer":"BRD-K16554464","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18385869","pert_iname":"BRD-K18385869","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K18385869","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18667663","pert_iname":"BRD-K18667663","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K18667663","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17804045","pert_iname":"BRD-K17804045","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O","NameAliasMer":"BRD-K17804045","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17751525","pert_iname":"BRD-K17751525","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K17751525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16643911","pert_iname":"BRD-K16643911","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K16643911","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17421394","pert_iname":"BRD-K17421394","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K17421394","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16496880","pert_iname":"BRD-K16496880","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K16496880","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19046167","pert_iname":"BRD-K19046167","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)N(C)C","NameAliasMer":"BRD-K19046167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17904341","pert_iname":"BRD-K17904341","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)N(C)C","NameAliasMer":"BRD-K17904341","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18978393","pert_iname":"BRD-K18978393","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K18978393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17609687","pert_iname":"BRD-K17609687","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K17609687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16432886","pert_iname":"BRD-K16432886","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K16432886","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21544408","pert_iname":"BRD-K21544408","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K21544408","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20119884","pert_iname":"BRD-K20119884","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K20119884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20185935","pert_iname":"BRD-K20185935","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K20185935","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19608864","pert_iname":"BRD-K19608864","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K19608864","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20667558","pert_iname":"BRD-K20667558","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O","NameAliasMer":"BRD-K20667558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21059010","pert_iname":"BRD-K21059010","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K21059010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20398543","pert_iname":"BRD-K20398543","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K20398543","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20600965","pert_iname":"BRD-K20600965","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K20600965","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20969558","pert_iname":"BRD-K20969558","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O","NameAliasMer":"BRD-K20969558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20447569","pert_iname":"BRD-K20447569","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K20447569","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21740361","pert_iname":"BRD-K21740361","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K21740361","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20836550","pert_iname":"BRD-K20836550","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O","NameAliasMer":"BRD-K20836550","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20912596","pert_iname":"BRD-K20912596","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K20912596","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19814171","pert_iname":"BRD-K19814171","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K19814171","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20853228","pert_iname":"BRD-K20853228","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K20853228","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22478004","pert_iname":"BRD-K22478004","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K22478004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20053005","pert_iname":"BRD-K20053005","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K20053005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20690715","pert_iname":"BRD-K20690715","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K20690715","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20245846","pert_iname":"BRD-K20245846","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K20245846","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22475995","pert_iname":"BRD-K22475995","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K22475995","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20024170","pert_iname":"BRD-K20024170","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K20024170","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21412601","pert_iname":"BRD-K21412601","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K21412601","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20426211","pert_iname":"BRD-K20426211","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K20426211","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22193148","pert_iname":"BRD-K22193148","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K22193148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21933068","pert_iname":"BRD-K21933068","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K21933068","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19925255","pert_iname":"BRD-K19925255","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K19925255","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21582416","pert_iname":"BRD-K21582416","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K21582416","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22139757","pert_iname":"BRD-K22139757","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(O)=O)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K22139757","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21386594","pert_iname":"BRD-K21386594","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K21386594","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20138377","pert_iname":"BRD-K20138377","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(N)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K20138377","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20091931","pert_iname":"BRD-K20091931","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K20091931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20028052","pert_iname":"BRD-K20028052","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K20028052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21420222","pert_iname":"BRD-K21420222","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K21420222","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22011492","pert_iname":"BRD-K22011492","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H](C)CCCCO[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","NameAliasMer":"BRD-K22011492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22854578","pert_iname":"BRD-K22854578","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K22854578","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20497425","pert_iname":"BRD-K20497425","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K20497425","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20183527","pert_iname":"BRD-K20183527","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K20183527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21996934","pert_iname":"BRD-K21996934","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K21996934","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19699893","pert_iname":"BRD-K19699893","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K19699893","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21009787","pert_iname":"BRD-K21009787","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K21009787","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21196859","pert_iname":"BRD-K21196859","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K21196859","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19575490","pert_iname":"BRD-K19575490","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K19575490","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22694513","pert_iname":"BRD-K22694513","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)N(C)C","NameAliasMer":"BRD-K22694513","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20560768","pert_iname":"BRD-K20560768","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K20560768","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21826560","pert_iname":"BRD-K21826560","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K21826560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24453679","pert_iname":"BRD-K24453679","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K24453679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25942808","pert_iname":"BRD-K25942808","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K25942808","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26570871","pert_iname":"BRD-K26570871","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K26570871","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25988916","pert_iname":"BRD-K25988916","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K25988916","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26836050","pert_iname":"BRD-K26836050","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K26836050","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23954220","pert_iname":"BRD-K23954220","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K23954220","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26117128","pert_iname":"BRD-K26117128","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K26117128","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26790127","pert_iname":"BRD-K26790127","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K26790127","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26208451","pert_iname":"BRD-K26208451","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K26208451","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25974714","pert_iname":"BRD-K25974714","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K25974714","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23024526","pert_iname":"BRD-K23024526","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K23024526","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26051127","pert_iname":"BRD-K26051127","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K26051127","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25709301","pert_iname":"BRD-K25709301","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(C)(=O)=O)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K25709301","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25658788","pert_iname":"BRD-K25658788","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)N(C)C)cc1","NameAliasMer":"BRD-K25658788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25649458","pert_iname":"BRD-K25649458","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)C3CCCCC3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K25649458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25075258","pert_iname":"BRD-K25075258","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H](C)CCCCO[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1","NameAliasMer":"BRD-K25075258","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24204732","pert_iname":"BRD-K24204732","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K24204732","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24143478","pert_iname":"BRD-K24143478","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K24143478","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23316636","pert_iname":"BRD-K23316636","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K23316636","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26994486","pert_iname":"BRD-K26994486","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K26994486","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26481999","pert_iname":"BRD-K26481999","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K26481999","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25322276","pert_iname":"BRD-K25322276","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O","NameAliasMer":"BRD-K25322276","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23220745","pert_iname":"BRD-K23220745","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O","NameAliasMer":"BRD-K23220745","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23208879","pert_iname":"BRD-K23208879","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K23208879","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26479796","pert_iname":"BRD-K26479796","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K26479796","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23200057","pert_iname":"BRD-K23200057","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K23200057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24422491","pert_iname":"BRD-K24422491","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K24422491","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25199508","pert_iname":"BRD-K25199508","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K25199508","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26187220","pert_iname":"BRD-K26187220","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K26187220","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23204014","pert_iname":"BRD-K23204014","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K23204014","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26196953","pert_iname":"BRD-K26196953","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)CC3CC3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K26196953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24067917","pert_iname":"BRD-K24067917","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K24067917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26904107","pert_iname":"BRD-K26904107","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K26904107","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23867157","pert_iname":"BRD-K23867157","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K23867157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23560817","pert_iname":"BRD-K23560817","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)N(C)C)cc1","NameAliasMer":"BRD-K23560817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23435841","pert_iname":"BRD-K23435841","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K23435841","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23628938","pert_iname":"BRD-K23628938","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K23628938","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23112275","pert_iname":"BRD-K23112275","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K23112275","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24343968","pert_iname":"BRD-K24343968","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C1=O","NameAliasMer":"BRD-K24343968","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23427500","pert_iname":"BRD-K23427500","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K23427500","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24727463","pert_iname":"BRD-K24727463","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K24727463","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24950073","pert_iname":"BRD-K24950073","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K24950073","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24792153","pert_iname":"BRD-K24792153","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K24792153","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24659381","pert_iname":"BRD-K24659381","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K24659381","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23085156","pert_iname":"BRD-K23085156","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K23085156","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26335565","pert_iname":"BRD-K26335565","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K26335565","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25322420","pert_iname":"BRD-K25322420","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K25322420","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23923189","pert_iname":"BRD-K23923189","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K23923189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23749313","pert_iname":"BRD-K23749313","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K23749313","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25877330","pert_iname":"BRD-K25877330","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K25877330","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25944327","pert_iname":"BRD-K25944327","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K25944327","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23064726","pert_iname":"BRD-K23064726","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K23064726","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26282994","pert_iname":"BRD-K26282994","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K26282994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26373865","pert_iname":"BRD-K26373865","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K26373865","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27178862","pert_iname":"BRD-K27178862","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K27178862","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28531276","pert_iname":"BRD-K28531276","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K28531276","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29254503","pert_iname":"BRD-K29254503","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K29254503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29707171","pert_iname":"BRD-K29707171","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K29707171","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28598371","pert_iname":"BRD-K28598371","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K28598371","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28071390","pert_iname":"BRD-K28071390","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K28071390","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27228812","pert_iname":"BRD-K27228812","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K27228812","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28880788","pert_iname":"BRD-K28880788","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K28880788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29935988","pert_iname":"BRD-K29935988","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K29935988","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28184331","pert_iname":"BRD-K28184331","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K28184331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27997230","pert_iname":"BRD-K27997230","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K27997230","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27416453","pert_iname":"BRD-K27416453","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K27416453","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30551445","pert_iname":"BRD-K30551445","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O","NameAliasMer":"BRD-K30551445","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30379413","pert_iname":"BRD-K30379413","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K30379413","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29662535","pert_iname":"BRD-K29662535","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K29662535","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28299335","pert_iname":"BRD-K28299335","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K28299335","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27139040","pert_iname":"BRD-K27139040","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K27139040","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27902176","pert_iname":"BRD-K27902176","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K27902176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27620386","pert_iname":"BRD-K27620386","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)N(C)C)cc1","NameAliasMer":"BRD-K27620386","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30933750","pert_iname":"BRD-K30933750","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K30933750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28813194","pert_iname":"BRD-K28813194","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K28813194","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29238078","pert_iname":"BRD-K29238078","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K29238078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29183384","pert_iname":"BRD-K29183384","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K29183384","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30257736","pert_iname":"BRD-K30257736","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K30257736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27982554","pert_iname":"BRD-K27982554","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K27982554","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29120026","pert_iname":"BRD-K29120026","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K29120026","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30727702","pert_iname":"BRD-K30727702","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K30727702","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28700379","pert_iname":"BRD-K28700379","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K28700379","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28414977","pert_iname":"BRD-K28414977","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K28414977","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29560103","pert_iname":"BRD-K29560103","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K29560103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27540772","pert_iname":"BRD-K27540772","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K27540772","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30823221","pert_iname":"BRD-K30823221","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K30823221","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28691459","pert_iname":"BRD-K28691459","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K28691459","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30632097","pert_iname":"BRD-K30632097","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K30632097","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28029070","pert_iname":"BRD-K28029070","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K28029070","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30258816","pert_iname":"BRD-K30258816","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K30258816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28826127","pert_iname":"BRD-K28826127","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K28826127","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30566330","pert_iname":"BRD-K30566330","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K30566330","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29525414","pert_iname":"BRD-K29525414","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K29525414","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29011844","pert_iname":"BRD-K29011844","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)CC3CC3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K29011844","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27132686","pert_iname":"BRD-K27132686","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K27132686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28269391","pert_iname":"BRD-K28269391","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K28269391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29503289","pert_iname":"BRD-K29503289","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O","NameAliasMer":"BRD-K29503289","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27889081","pert_iname":"BRD-K27889081","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K27889081","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29468949","pert_iname":"BRD-K29468949","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K29468949","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30589514","pert_iname":"BRD-K30589514","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K30589514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27373956","pert_iname":"BRD-K27373956","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K27373956","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29460044","pert_iname":"BRD-K29460044","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K29460044","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27178321","pert_iname":"BRD-K27178321","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)N(C)C)cc1","NameAliasMer":"BRD-K27178321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30121969","pert_iname":"BRD-K30121969","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K30121969","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28905117","pert_iname":"BRD-K28905117","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K28905117","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30492965","pert_iname":"BRD-K30492965","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K30492965","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28294686","pert_iname":"BRD-K28294686","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K28294686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00789767","pert_iname":"BRD-K00789767","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K00789767","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01095342","pert_iname":"BRD-K01095342","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O","NameAliasMer":"BRD-K01095342","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00573290","pert_iname":"BRD-K00573290","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K00573290","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01103048","pert_iname":"BRD-K01103048","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K01103048","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02118124","pert_iname":"BRD-K02118124","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K02118124","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01991250","pert_iname":"BRD-K01991250","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K01991250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03070790","pert_iname":"BRD-K03070790","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K03070790","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01240438","pert_iname":"BRD-K01240438","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K01240438","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03383196","pert_iname":"BRD-K03383196","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K03383196","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00610900","pert_iname":"BRD-K00610900","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K00610900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02053819","pert_iname":"BRD-K02053819","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O","NameAliasMer":"BRD-K02053819","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00853706","pert_iname":"BRD-K00853706","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K00853706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03147246","pert_iname":"BRD-K03147246","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K03147246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03659510","pert_iname":"BRD-K03659510","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K03659510","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02473319","pert_iname":"BRD-K02473319","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K02473319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03619670","pert_iname":"BRD-K03619670","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K03619670","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02920459","pert_iname":"BRD-K02920459","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K02920459","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02881560","pert_iname":"BRD-K02881560","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K02881560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01311880","pert_iname":"BRD-K01311880","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K01311880","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01754882","pert_iname":"BRD-K01754882","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K01754882","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01734019","pert_iname":"BRD-K01734019","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K01734019","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02388444","pert_iname":"BRD-K02388444","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K02388444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02691653","pert_iname":"BRD-K02691653","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K02691653","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01283689","pert_iname":"BRD-K01283689","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K01283689","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01463939","pert_iname":"BRD-K01463939","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K01463939","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00414849","pert_iname":"BRD-K00414849","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K00414849","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03542527","pert_iname":"BRD-K03542527","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K03542527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00698280","pert_iname":"BRD-K00698280","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K00698280","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03376048","pert_iname":"BRD-K03376048","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K03376048","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03534861","pert_iname":"BRD-K03534861","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O","NameAliasMer":"BRD-K03534861","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00974016","pert_iname":"BRD-K00974016","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(cc3C(=O)N(C[C@H]2C)[C@H](C)CO)N(C)C)cc1","NameAliasMer":"BRD-K00974016","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00955582","pert_iname":"BRD-K00955582","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K00955582","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00907050","pert_iname":"BRD-K00907050","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)Cc3ccccc3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K00907050","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03352392","pert_iname":"BRD-K03352392","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K03352392","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03512847","pert_iname":"BRD-K03512847","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K03512847","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03352270","pert_iname":"BRD-K03352270","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K03352270","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01723566","pert_iname":"BRD-K01723566","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K01723566","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03476091","pert_iname":"BRD-K03476091","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K03476091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02301426","pert_iname":"BRD-K02301426","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C(=O)c3ccccc3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K02301426","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04195898","pert_iname":"BRD-K04195898","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K04195898","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06974027","pert_iname":"BRD-K06974027","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)N(C)C)cc1","NameAliasMer":"BRD-K06974027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03810133","pert_iname":"BRD-K03810133","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K03810133","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04196669","pert_iname":"BRD-K04196669","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K04196669","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05135707","pert_iname":"BRD-K05135707","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K05135707","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05125666","pert_iname":"BRD-K05125666","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","NameAliasMer":"BRD-K05125666","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05068331","pert_iname":"BRD-K05068331","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K05068331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04143388","pert_iname":"BRD-K04143388","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K04143388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05734090","pert_iname":"BRD-K05734090","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(C)(=O)=O)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K05734090","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04143779","pert_iname":"BRD-K04143779","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K04143779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04992384","pert_iname":"BRD-K04992384","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(C)(=O)=O)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K04992384","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05799189","pert_iname":"BRD-K05799189","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K05799189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06451913","pert_iname":"BRD-K06451913","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K06451913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04544693","pert_iname":"BRD-K04544693","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K04544693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05885357","pert_iname":"BRD-K05885357","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O","NameAliasMer":"BRD-K05885357","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05950670","pert_iname":"BRD-K05950670","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)Cc3ccccc3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K05950670","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05877335","pert_iname":"BRD-K05877335","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K05877335","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05857732","pert_iname":"BRD-K05857732","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K05857732","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04834648","pert_iname":"BRD-K04834648","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K04834648","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05753543","pert_iname":"BRD-K05753543","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K05753543","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04706894","pert_iname":"BRD-K04706894","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K04706894","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04472231","pert_iname":"BRD-K04472231","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O","NameAliasMer":"BRD-K04472231","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05119275","pert_iname":"BRD-K05119275","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O","NameAliasMer":"BRD-K05119275","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06188599","pert_iname":"BRD-K06188599","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K06188599","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05118964","pert_iname":"BRD-K05118964","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)C(=O)c3ccccc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K05118964","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05699155","pert_iname":"BRD-K05699155","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K05699155","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04785821","pert_iname":"BRD-K04785821","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K04785821","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05479183","pert_iname":"BRD-K05479183","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K05479183","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06790927","pert_iname":"BRD-K06790927","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K06790927","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06550516","pert_iname":"BRD-K06550516","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)C3CCCCC3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K06550516","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04454173","pert_iname":"BRD-K04454173","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K04454173","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07550833","pert_iname":"BRD-K07550833","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K07550833","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07567566","pert_iname":"BRD-K07567566","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K07567566","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06619604","pert_iname":"BRD-K06619604","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K06619604","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04378630","pert_iname":"BRD-K04378630","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K04378630","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04470135","pert_iname":"BRD-K04470135","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K04470135","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07485506","pert_iname":"BRD-K07485506","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K07485506","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06743908","pert_iname":"BRD-K06743908","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K06743908","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05220907","pert_iname":"BRD-K05220907","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K05220907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07307589","pert_iname":"BRD-K07307589","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K07307589","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06586813","pert_iname":"BRD-K06586813","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K06586813","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06219419","pert_iname":"BRD-K06219419","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K06219419","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06418332","pert_iname":"BRD-K06418332","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K06418332","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07035171","pert_iname":"BRD-K07035171","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K07035171","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03937692","pert_iname":"BRD-K03937692","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H](C)CCCCO[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","NameAliasMer":"BRD-K03937692","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06320746","pert_iname":"BRD-K06320746","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](C)CCCCO[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","NameAliasMer":"BRD-K06320746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03935681","pert_iname":"BRD-K03935681","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O","NameAliasMer":"BRD-K03935681","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04667232","pert_iname":"BRD-K04667232","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K04667232","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04399953","pert_iname":"BRD-K04399953","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O","NameAliasMer":"BRD-K04399953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07530355","pert_iname":"BRD-K07530355","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)Cc3ccccc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K07530355","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06174863","pert_iname":"BRD-K06174863","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K06174863","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05616059","pert_iname":"BRD-K05616059","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K05616059","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06248125","pert_iname":"BRD-K06248125","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K06248125","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03911650","pert_iname":"BRD-K03911650","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K03911650","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06177900","pert_iname":"BRD-K06177900","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K06177900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05350978","pert_iname":"BRD-K05350978","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K05350978","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05605336","pert_iname":"BRD-K05605336","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K05605336","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07712233","pert_iname":"BRD-K07712233","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K07712233","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07385991","pert_iname":"BRD-K07385991","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K07385991","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09487932","pert_iname":"BRD-K09487932","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K09487932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09454191","pert_iname":"BRD-K09454191","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K09454191","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09308989","pert_iname":"BRD-K09308989","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C1=O","NameAliasMer":"BRD-K09308989","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10398797","pert_iname":"BRD-K10398797","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K10398797","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09699976","pert_iname":"BRD-K09699976","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K09699976","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09227140","pert_iname":"BRD-K09227140","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O","NameAliasMer":"BRD-K09227140","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10412976","pert_iname":"BRD-K10412976","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K10412976","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10276373","pert_iname":"BRD-K10276373","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K10276373","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08629159","pert_iname":"BRD-K08629159","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K08629159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08759542","pert_iname":"BRD-K08759542","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K08759542","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10917236","pert_iname":"BRD-K10917236","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)N(C)C","NameAliasMer":"BRD-K10917236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09376136","pert_iname":"BRD-K09376136","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K09376136","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08142337","pert_iname":"BRD-K08142337","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)N(C)C","NameAliasMer":"BRD-K08142337","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10284009","pert_iname":"BRD-K10284009","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)N(C)C","NameAliasMer":"BRD-K10284009","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11389666","pert_iname":"BRD-K11389666","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)C(=O)c3ccccc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K11389666","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09919985","pert_iname":"BRD-K09919985","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K09919985","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12067186","pert_iname":"BRD-K12067186","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K12067186","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08262651","pert_iname":"BRD-K08262651","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K08262651","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10761381","pert_iname":"BRD-K10761381","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K10761381","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09050080","pert_iname":"BRD-K09050080","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O","NameAliasMer":"BRD-K09050080","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09144377","pert_iname":"BRD-K09144377","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(O)=O)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K09144377","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11589884","pert_iname":"BRD-K11589884","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)Cc3ccccc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K11589884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10176883","pert_iname":"BRD-K10176883","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O","NameAliasMer":"BRD-K10176883","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12011077","pert_iname":"BRD-K12011077","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K12011077","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10459972","pert_iname":"BRD-K10459972","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K10459972","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10634221","pert_iname":"BRD-K10634221","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(N)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K10634221","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10943878","pert_iname":"BRD-K10943878","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K10943878","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08974502","pert_iname":"BRD-K08974502","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K08974502","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07839394","pert_iname":"BRD-K07839394","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)N(C)C","NameAliasMer":"BRD-K07839394","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09607752","pert_iname":"BRD-K09607752","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K09607752","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07813434","pert_iname":"BRD-K07813434","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K07813434","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11504077","pert_iname":"BRD-K11504077","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K11504077","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09117810","pert_iname":"BRD-K09117810","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K09117810","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08107521","pert_iname":"BRD-K08107521","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K08107521","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12003101","pert_iname":"BRD-K12003101","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","NameAliasMer":"BRD-K12003101","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08576275","pert_iname":"BRD-K08576275","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K08576275","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08527280","pert_iname":"BRD-K08527280","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K08527280","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08650286","pert_iname":"BRD-K08650286","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K08650286","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11504463","pert_iname":"BRD-K11504463","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K11504463","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08835142","pert_iname":"BRD-K08835142","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K08835142","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08929846","pert_iname":"BRD-K08929846","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K08929846","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08751619","pert_iname":"BRD-K08751619","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O","NameAliasMer":"BRD-K08751619","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10416099","pert_iname":"BRD-K10416099","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K10416099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10781609","pert_iname":"BRD-K10781609","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K10781609","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08438266","pert_iname":"BRD-K08438266","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K08438266","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10232513","pert_iname":"BRD-K10232513","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(C)(=O)=O)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K10232513","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10528627","pert_iname":"BRD-K10528627","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K10528627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08043579","pert_iname":"BRD-K08043579","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K08043579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10893370","pert_iname":"BRD-K10893370","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K10893370","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10180613","pert_iname":"BRD-K10180613","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K10180613","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10148216","pert_iname":"BRD-K10148216","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K10148216","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07825644","pert_iname":"BRD-K07825644","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K07825644","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11979048","pert_iname":"BRD-K11979048","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K11979048","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11812419","pert_iname":"BRD-K11812419","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K11812419","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10087503","pert_iname":"BRD-K10087503","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)C(=O)C3CCCCC3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K10087503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07981644","pert_iname":"BRD-K07981644","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(cc3C(=O)N(C[C@H]2C)[C@H](C)CO)N(C)C)cc1","NameAliasMer":"BRD-K07981644","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09689420","pert_iname":"BRD-K09689420","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K09689420","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11643336","pert_iname":"BRD-K11643336","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","NameAliasMer":"BRD-K11643336","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09583061","pert_iname":"BRD-K09583061","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K09583061","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12043227","pert_iname":"BRD-K12043227","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K12043227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08241590","pert_iname":"BRD-K08241590","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K08241590","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11585900","pert_iname":"BRD-K11585900","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(C)(=O)=O)cc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K11585900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08308527","pert_iname":"BRD-K08308527","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K08308527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07855097","pert_iname":"BRD-K07855097","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K07855097","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11016405","pert_iname":"BRD-K11016405","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K11016405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11057086","pert_iname":"BRD-K11057086","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K11057086","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12532266","pert_iname":"BRD-K12532266","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K12532266","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14139166","pert_iname":"BRD-K14139166","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(O)=O)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K14139166","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15499806","pert_iname":"BRD-K15499806","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)C(=O)c3ccccc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K15499806","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14942405","pert_iname":"BRD-K14942405","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K14942405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14987634","pert_iname":"BRD-K14987634","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K14987634","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14327064","pert_iname":"BRD-K14327064","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K14327064","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16136897","pert_iname":"BRD-K16136897","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K16136897","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15992638","pert_iname":"BRD-K15992638","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K15992638","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12493093","pert_iname":"BRD-K12493093","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K12493093","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13016489","pert_iname":"BRD-K13016489","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(cc3C(=O)N(C[C@H]2C)[C@H](C)CO)N(C)C)cc1","NameAliasMer":"BRD-K13016489","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13085116","pert_iname":"BRD-K13085116","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K13085116","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14117311","pert_iname":"BRD-K14117311","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C1=O","NameAliasMer":"BRD-K14117311","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15202679","pert_iname":"BRD-K15202679","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K15202679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13681581","pert_iname":"BRD-K13681581","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C1=O","NameAliasMer":"BRD-K13681581","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15940717","pert_iname":"BRD-K15940717","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K15940717","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12749985","pert_iname":"BRD-K12749985","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K12749985","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13970506","pert_iname":"BRD-K13970506","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K13970506","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13122526","pert_iname":"BRD-K13122526","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K13122526","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13941175","pert_iname":"BRD-K13941175","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K13941175","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12119989","pert_iname":"BRD-K12119989","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K12119989","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16149312","pert_iname":"BRD-K16149312","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K16149312","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13130949","pert_iname":"BRD-K13130949","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O","NameAliasMer":"BRD-K13130949","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13754152","pert_iname":"BRD-K13754152","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K13754152","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14414396","pert_iname":"BRD-K14414396","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K14414396","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12955049","pert_iname":"BRD-K12955049","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K12955049","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15269548","pert_iname":"BRD-K15269548","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K15269548","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13852343","pert_iname":"BRD-K13852343","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(O)=O)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K13852343","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12710356","pert_iname":"BRD-K12710356","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K12710356","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15928912","pert_iname":"BRD-K15928912","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K15928912","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12909905","pert_iname":"BRD-K12909905","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)Cc3ccccc3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K12909905","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13320013","pert_iname":"BRD-K13320013","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K13320013","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15426523","pert_iname":"BRD-K15426523","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K15426523","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14799424","pert_iname":"BRD-K14799424","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K14799424","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12853587","pert_iname":"BRD-K12853587","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K12853587","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12267335","pert_iname":"BRD-K12267335","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K12267335","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15714771","pert_iname":"BRD-K15714771","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K15714771","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13370005","pert_iname":"BRD-K13370005","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K13370005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13289658","pert_iname":"BRD-K13289658","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K13289658","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15373812","pert_iname":"BRD-K15373812","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K15373812","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14823121","pert_iname":"BRD-K14823121","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K14823121","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15285842","pert_iname":"BRD-K15285842","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K15285842","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K13007223","pert_iname":"BRD-K13007223","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K13007223","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K59626557","pert_iname":"BRD-K59626557","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccn2)Oc2ncc(cc2C1=O)-c1cccc(F)c1","NameAliasMer":"BRD-K59626557","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K69269415","pert_iname":"BRD-K69269415","canonical_smiles":"CC=Cc1ccc2c(O[C@@H](CN(C)C(=O)c3cnccn3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","NameAliasMer":"BRD-K69269415","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K68574010","pert_iname":"BRD-K68574010","canonical_smiles":"COCC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K68574010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68980973","pert_iname":"BRD-K68980973","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)Oc2ncc(cc2C1=O)C#CC1CCCC1","NameAliasMer":"BRD-K68980973","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K33272704","pert_iname":"BRD-K33272704","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K33272704","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K01853144","pert_iname":"BRD-K01853144","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccn2)Oc2cc(ccc2S1(=O)=O)-c1ccccc1C","NameAliasMer":"BRD-K01853144","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K05357297","pert_iname":"BRD-K05357297","canonical_smiles":"CCCNC(=O)N(C)C[C@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)-c1ccccc1F","NameAliasMer":"BRD-K05357297","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03371288","pert_iname":"BRD-K03371288","canonical_smiles":"COc1ccccc1-c1ccc2c(O[C@@H](CN(C)Cc3ccc4OCOc4c3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","NameAliasMer":"BRD-K03371288","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K05221385","pert_iname":"BRD-K05221385","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(F)c2)Oc2ncc(cc2C1=O)C1=CCCC1","NameAliasMer":"BRD-K05221385","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05535086","pert_iname":"BRD-K05535086","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(ccc3S(=O)(=O)N(C[C@@H]2C)[C@@H](C)CO)-c2ccccc2OC)c1","NameAliasMer":"BRD-K05535086","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02827191","pert_iname":"BRD-K02827191","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(C)=O)Oc2ncc(cc2C1=O)C#Cc1ccc(F)cc1","NameAliasMer":"BRD-K02827191","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02862004","pert_iname":"BRD-K02862004","canonical_smiles":"COCC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K02862004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00328666","pert_iname":"BRD-K00328666","canonical_smiles":"COc1cccc(c1)-c1ccc2c(O[C@H](CN(C)C(=O)c3ccccc3F)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","NameAliasMer":"BRD-K00328666","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03546460","pert_iname":"BRD-K03546460","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)Oc2ncc(C=Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K03546460","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A22502289","pert_iname":"BRD-A22502289","canonical_smiles":"CCCC(O)C#Cc1cnc2O[C@@H](CN(C)Cc3ccc(F)cc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-A22502289","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01754917","pert_iname":"BRD-K01754917","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ncc(cc2C1=O)C#Cc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K01754917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02403042","pert_iname":"BRD-K02403042","canonical_smiles":"COc1ccc(cc1)C#Cc1ccc2c(O[C@@H](CN(C)C(=O)c3ccccn3)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","NameAliasMer":"BRD-K02403042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04680784","pert_iname":"BRD-K04680784","canonical_smiles":"C[C@H](O)C#Cc1ccc2c(O[C@H](CN(C)CC3CCCCC3)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1","NameAliasMer":"BRD-K04680784","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03606830","pert_iname":"BRD-K03606830","canonical_smiles":"COc1ccc(cc1)-c1cnc2O[C@H](CN(C)C(=O)Cc3cccnc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K03606830","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00086692","pert_iname":"BRD-K00086692","canonical_smiles":"CC=Cc1ccc2c(O[C@H](CN(C)Cc3ccc(cc3)C(O)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","NameAliasMer":"BRD-K00086692","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00010082","pert_iname":"BRD-K00010082","canonical_smiles":"COc1ccccc1S(=O)(=O)N(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO)C#CCC1CCCC1","NameAliasMer":"BRD-K00010082","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01669916","pert_iname":"BRD-K01669916","canonical_smiles":"CCCN(C)C[C@@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO)C#CCC1CCCC1","NameAliasMer":"BRD-K01669916","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02204058","pert_iname":"BRD-K02204058","canonical_smiles":"COc1cccc(c1)-c1cnc2O[C@@H](CN(C)Cc3ccc(cc3)C(O)=O)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K02204058","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07501326","pert_iname":"BRD-K07501326","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(cc2C1=O)C1=CCCC1","NameAliasMer":"BRD-K07501326","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06994380","pert_iname":"BRD-K06994380","canonical_smiles":"C[C@@H](O)C#Cc1cnc2O[C@H](CN(C)Cc3ccc(cc3)-c3ccccc3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K06994380","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08355771","pert_iname":"BRD-K08355771","canonical_smiles":"CNC[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO)-c1cccnc1","NameAliasMer":"BRD-K08355771","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11165361","pert_iname":"BRD-K11165361","canonical_smiles":"COc1ccccc1-c1cnc2O[C@H](CN(C)Cc3ccc(F)cc3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K11165361","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08966355","pert_iname":"BRD-K08966355","canonical_smiles":"CCCC#Cc1ccc2c(O[C@@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","NameAliasMer":"BRD-K08966355","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11055147","pert_iname":"BRD-K11055147","canonical_smiles":"CNC[C@H]1Oc2ncc(Br)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K11055147","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08806664","pert_iname":"BRD-K08806664","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)Oc2ncc(cc2C1=O)C#CCN(C)C","NameAliasMer":"BRD-K08806664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11168234","pert_iname":"BRD-K11168234","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc2ncc(cc2C1=O)-c1ccccc1F","NameAliasMer":"BRD-K11168234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11054031","pert_iname":"BRD-K11054031","canonical_smiles":"CCCNC(=O)N(C)C[C@@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)-c1ccccc1F","NameAliasMer":"BRD-K11054031","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09511124","pert_iname":"BRD-K09511124","canonical_smiles":"CCC(=O)N(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@H]1C)[C@@H](C)CO)C#Cc1ccccc1","NameAliasMer":"BRD-K09511124","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07404651","pert_iname":"BRD-K07404651","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(Br)cc2C1=O","NameAliasMer":"BRD-K07404651","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10588890","pert_iname":"BRD-K10588890","canonical_smiles":"COCC#Cc1cnc2O[C@@H](CN(C)Cc3ccc4OCOc4c3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K10588890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10481024","pert_iname":"BRD-K10481024","canonical_smiles":"CCCNC(=O)N(C)C[C@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)C1=CCCC1","NameAliasMer":"BRD-K10481024","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08212599","pert_iname":"BRD-K08212599","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(C)=O)Oc2ncc(cc2C1=O)C#Cc1ccc(F)cc1","NameAliasMer":"BRD-K08212599","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06181307","pert_iname":"BRD-K06181307","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cncnc2)Oc2ncc(cc2C1=O)-c1ccccc1C","NameAliasMer":"BRD-K06181307","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11752384","pert_iname":"BRD-K11752384","canonical_smiles":"CCCN(C)C[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@@H](C)CO)C#CCC1CCCC1","NameAliasMer":"BRD-K11752384","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10871135","pert_iname":"BRD-K10871135","canonical_smiles":"COc1cccc(c1)-c1ccc2c(O[C@@H](CN(C)Cc3ccncc3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","NameAliasMer":"BRD-K10871135","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K14309706","pert_iname":"BRD-K14309706","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)Oc2cc(ccc2S1(=O)=O)C#Cc1cccc(F)c1","NameAliasMer":"BRD-K14309706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16403365","pert_iname":"BRD-K16403365","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc2cc(ccc2S1(=O)=O)-c1cccc(c1)C(=O)N(C)C","NameAliasMer":"BRD-K16403365","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K13402127","pert_iname":"BRD-K13402127","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(C)=O)Oc2ncc(cc2C1=O)C#Cc1ccc(F)cc1","NameAliasMer":"BRD-K13402127","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18189580","pert_iname":"BRD-K18189580","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc2cc(ccc2S1(=O)=O)C1=CCCC1","NameAliasMer":"BRD-K18189580","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12517207","pert_iname":"BRD-K12517207","canonical_smiles":"CC=Cc1cnc2O[C@H](CN(C)S(=O)(=O)c3ccccc3F)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K12517207","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12959846","pert_iname":"BRD-K12959846","canonical_smiles":"COc1cccc(NC(=O)N(C)C[C@H]2Oc3ncc(C=Cc4ccccc4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)c1","NameAliasMer":"BRD-K12959846","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12240312","pert_iname":"BRD-K12240312","canonical_smiles":"COc1ccccc1-c1ccc2c(O[C@@H](CN(C)Cc3ccc4OCOc4c3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O)c1","NameAliasMer":"BRD-K12240312","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12624449","pert_iname":"BRD-K12624449","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc2cc(Br)ccc2S1(=O)=O","NameAliasMer":"BRD-K12624449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17315445","pert_iname":"BRD-K17315445","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc3OCOc3c2)Oc2ncc(C=Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K17315445","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14124956","pert_iname":"BRD-K14124956","canonical_smiles":"CNC[C@H]1Oc2cc(ccc2S(=O)(=O)N(C[C@@H]1C)[C@H](C)CO)C#CC1CCCCC1","NameAliasMer":"BRD-K14124956","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15654812","pert_iname":"BRD-K15654812","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)Oc2ncc(cc2C1=O)C#CCN(C)C","NameAliasMer":"BRD-K15654812","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13229082","pert_iname":"BRD-K13229082","canonical_smiles":"CCCNC(=O)N(C)C[C@@H]1Oc2ncc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)C#CC1(O)CCCC1","NameAliasMer":"BRD-K13229082","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13927197","pert_iname":"BRD-K13927197","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2cc(ccc2S1(=O)=O)C1=CCCC1","NameAliasMer":"BRD-K13927197","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16522552","pert_iname":"BRD-K16522552","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ncc(cc2C1=O)C#CCN(C)C","NameAliasMer":"BRD-K16522552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18235559","pert_iname":"BRD-K18235559","canonical_smiles":"CCCC#Cc1ccc2c(O[C@@H](CN(C)S(=O)(=O)c3cccc(OC)c3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O)c1","NameAliasMer":"BRD-K18235559","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16838444","pert_iname":"BRD-K16838444","canonical_smiles":"COc1ccc(cc1)-c1cnc2O[C@@H](CN(C)C(=O)Cc3cccnc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K16838444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15714104","pert_iname":"BRD-K15714104","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc2cc(Br)ccc2S1(=O)=O","NameAliasMer":"BRD-K15714104","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K41102088","pert_iname":"BRD-K41102088","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ncc(cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)C#CCN(C)C)cc1","NameAliasMer":"BRD-K41102088","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37803976","pert_iname":"BRD-K37803976","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2cc(C=Cc3ccccc3)ccc2S1(=O)=O","NameAliasMer":"BRD-K37803976","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K43603649","pert_iname":"BRD-K43603649","canonical_smiles":"CCCNC(=O)N(C)C[C@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)C1=CCCC1","NameAliasMer":"BRD-K43603649","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37161540","pert_iname":"BRD-K37161540","canonical_smiles":"COCC#Cc1cnc2O[C@@H](CN(C)C(=O)CN3CCOCC3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K37161540","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83185986","pert_iname":"BRD-K83185986","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@H]1C","NameAliasMer":"BRD-K83185986","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81925504","pert_iname":"BRD-K81925504","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K81925504","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83994491","pert_iname":"BRD-K83994491","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K83994491","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86109840","pert_iname":"BRD-K86109840","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3OC)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K86109840","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83919473","pert_iname":"BRD-K83919473","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C[C@H]1C)S(C)(=O)=O","NameAliasMer":"BRD-K83919473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79355381","pert_iname":"BRD-K79355381","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(CC3CCCCC3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K79355381","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78493876","pert_iname":"BRD-K78493876","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(CCc3ccccc3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K78493876","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K78748401","pert_iname":"BRD-K78748401","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K78748401","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82729862","pert_iname":"BRD-K82729862","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K82729862","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77207661","pert_iname":"BRD-K77207661","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1cnccn1","NameAliasMer":"BRD-K77207661","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87942399","pert_iname":"BRD-K87942399","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)CC2CC2)c1","NameAliasMer":"BRD-K87942399","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K83049611","pert_iname":"BRD-K83049611","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K83049611","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76900919","pert_iname":"BRD-K76900919","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K76900919","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76618080","pert_iname":"BRD-K76618080","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K76618080","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85668200","pert_iname":"BRD-K85668200","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)c2cnccn2)c1","NameAliasMer":"BRD-K85668200","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87193132","pert_iname":"BRD-K87193132","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K87193132","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K79965790","pert_iname":"BRD-K79965790","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccncc1","NameAliasMer":"BRD-K79965790","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76400756","pert_iname":"BRD-K76400756","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C","NameAliasMer":"BRD-K76400756","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K78599344","pert_iname":"BRD-K78599344","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CC2CCCC2)C[C@H]1C","NameAliasMer":"BRD-K78599344","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87081444","pert_iname":"BRD-K87081444","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K87081444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82538319","pert_iname":"BRD-K82538319","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K82538319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85604751","pert_iname":"BRD-K85604751","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K85604751","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82224868","pert_iname":"BRD-K82224868","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(Cc2ccncc2)C[C@@H]1C","NameAliasMer":"BRD-K82224868","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K84391462","pert_iname":"BRD-K84391462","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K84391462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78866450","pert_iname":"BRD-K78866450","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K78866450","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81757081","pert_iname":"BRD-K81757081","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CN1CCOCC1","NameAliasMer":"BRD-K81757081","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77354700","pert_iname":"BRD-K77354700","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C","NameAliasMer":"BRD-K77354700","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80196706","pert_iname":"BRD-K80196706","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K80196706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85851814","pert_iname":"BRD-K85851814","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccncc3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K85851814","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87080232","pert_iname":"BRD-K87080232","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3cncnc3)C[C@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K87080232","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78902613","pert_iname":"BRD-K78902613","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3OC)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K78902613","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85525164","pert_iname":"BRD-K85525164","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(CCc3ccccc3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K85525164","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76420749","pert_iname":"BRD-K76420749","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)c1cnccn1","NameAliasMer":"BRD-K76420749","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81881801","pert_iname":"BRD-K81881801","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K81881801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81660107","pert_iname":"BRD-K81660107","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccc(cc3)-c3ccccn3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K81660107","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77535986","pert_iname":"BRD-K77535986","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@H](C)NC[C@@H]1C)NS(=O)(=O)c1cccc(C)c1","NameAliasMer":"BRD-K77535986","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77032979","pert_iname":"BRD-K77032979","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K77032979","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85234739","pert_iname":"BRD-K85234739","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(C)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K85234739","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80950551","pert_iname":"BRD-K80950551","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(C)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K80950551","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81447429","pert_iname":"BRD-K81447429","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)C2CCCC2)c1","NameAliasMer":"BRD-K81447429","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86077185","pert_iname":"BRD-K86077185","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K86077185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87821938","pert_iname":"BRD-K87821938","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K87821938","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87044635","pert_iname":"BRD-K87044635","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K87044635","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82827604","pert_iname":"BRD-K82827604","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K82827604","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82446079","pert_iname":"BRD-K82446079","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K82446079","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82284644","pert_iname":"BRD-K82284644","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K82284644","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86986621","pert_iname":"BRD-K86986621","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K86986621","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84401063","pert_iname":"BRD-K84401063","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(Cc3cncnc3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K84401063","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86937728","pert_iname":"BRD-K86937728","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C","NameAliasMer":"BRD-K86937728","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80098154","pert_iname":"BRD-K80098154","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccncc3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K80098154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86903429","pert_iname":"BRD-K86903429","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)c1ccccc1","NameAliasMer":"BRD-K86903429","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87558616","pert_iname":"BRD-K87558616","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(C)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K87558616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80591672","pert_iname":"BRD-K80591672","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C","NameAliasMer":"BRD-K80591672","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80483148","pert_iname":"BRD-K80483148","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccncc3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K80483148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81110981","pert_iname":"BRD-K81110981","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K81110981","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76672145","pert_iname":"BRD-K76672145","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(Cc2ccncc2)C[C@H]1C","NameAliasMer":"BRD-K76672145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84936524","pert_iname":"BRD-K84936524","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CC2CCOCC2)C[C@H]1C","NameAliasMer":"BRD-K84936524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80965028","pert_iname":"BRD-K80965028","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(Cc2ccncc2)C[C@@H]1C","NameAliasMer":"BRD-K80965028","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85775326","pert_iname":"BRD-K85775326","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K85775326","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84788922","pert_iname":"BRD-K84788922","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K84788922","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81281620","pert_iname":"BRD-K81281620","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C","NameAliasMer":"BRD-K81281620","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84690141","pert_iname":"BRD-K84690141","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K84690141","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K77634878","pert_iname":"BRD-K77634878","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K77634878","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K76588894","pert_iname":"BRD-K76588894","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K76588894","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80357394","pert_iname":"BRD-K80357394","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccncc3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K80357394","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K77727343","pert_iname":"BRD-K77727343","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(CCc3ccccc3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K77727343","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85813125","pert_iname":"BRD-K85813125","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K85813125","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K85580909","pert_iname":"BRD-K85580909","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2ccccc2F)c1","NameAliasMer":"BRD-K85580909","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83569804","pert_iname":"BRD-K83569804","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K83569804","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81471597","pert_iname":"BRD-K81471597","canonical_smiles":"CCCNC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K81471597","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85362541","pert_iname":"BRD-K85362541","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)CN1CCOCC1","NameAliasMer":"BRD-K85362541","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78818514","pert_iname":"BRD-K78818514","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C","NameAliasMer":"BRD-K78818514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78762661","pert_iname":"BRD-K78762661","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K78762661","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78907463","pert_iname":"BRD-K78907463","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(cc3)-c3ccccc3)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K78907463","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78612514","pert_iname":"BRD-K78612514","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C","NameAliasMer":"BRD-K78612514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85823016","pert_iname":"BRD-K85823016","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K85823016","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K79318338","pert_iname":"BRD-K79318338","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C","NameAliasMer":"BRD-K79318338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77417197","pert_iname":"BRD-K77417197","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K77417197","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84336660","pert_iname":"BRD-K84336660","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K84336660","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76713298","pert_iname":"BRD-K76713298","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)Cc1cccnc1","NameAliasMer":"BRD-K76713298","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80880605","pert_iname":"BRD-K80880605","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(CCc3ccccc3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K80880605","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77601667","pert_iname":"BRD-K77601667","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NS(=O)(=O)CC)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K77601667","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86453556","pert_iname":"BRD-K86453556","canonical_smiles":"COCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K86453556","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84815485","pert_iname":"BRD-K84815485","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C[C@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K84815485","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82927098","pert_iname":"BRD-K82927098","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)Cc1cccnc1","NameAliasMer":"BRD-K82927098","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86349956","pert_iname":"BRD-K86349956","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K86349956","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79734831","pert_iname":"BRD-K79734831","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C2=O)OC)C(=O)CC2CC2)c1","NameAliasMer":"BRD-K79734831","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87358945","pert_iname":"BRD-K87358945","canonical_smiles":"CCCNC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccccc3)C[C@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K87358945","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77345736","pert_iname":"BRD-K77345736","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)c1ccccc1F","NameAliasMer":"BRD-K77345736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84334677","pert_iname":"BRD-K84334677","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(Cc3nccs3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K84334677","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84310612","pert_iname":"BRD-K84310612","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@H]1C","NameAliasMer":"BRD-K84310612","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77060313","pert_iname":"BRD-K77060313","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1cnccn1","NameAliasMer":"BRD-K77060313","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82852523","pert_iname":"BRD-K82852523","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K82852523","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76980944","pert_iname":"BRD-K76980944","canonical_smiles":"CCCNC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccccc3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K76980944","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81144230","pert_iname":"BRD-K81144230","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K81144230","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82397896","pert_iname":"BRD-K82397896","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K82397896","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84241565","pert_iname":"BRD-K84241565","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(C)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K84241565","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84233365","pert_iname":"BRD-K84233365","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K84233365","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85216683","pert_iname":"BRD-K85216683","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(Cc3nccs3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K85216683","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76513704","pert_iname":"BRD-K76513704","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)C1CCOCC1","NameAliasMer":"BRD-K76513704","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86240647","pert_iname":"BRD-K86240647","canonical_smiles":"COCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K86240647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76984291","pert_iname":"BRD-K76984291","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C","NameAliasMer":"BRD-K76984291","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83783925","pert_iname":"BRD-K83783925","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K83783925","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76539747","pert_iname":"BRD-K76539747","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccc3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K76539747","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86192746","pert_iname":"BRD-K86192746","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3nccs3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K86192746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84935903","pert_iname":"BRD-K84935903","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(OC)c3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K84935903","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81916372","pert_iname":"BRD-K81916372","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4OCOc4c3)ccc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K81916372","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82909038","pert_iname":"BRD-K82909038","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@@H]1C","NameAliasMer":"BRD-K82909038","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85722200","pert_iname":"BRD-K85722200","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K85722200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92701606","pert_iname":"BRD-K92701606","canonical_smiles":"CCCNC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K92701606","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95111937","pert_iname":"BRD-K95111937","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(OC)cc3)ccc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K95111937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90872016","pert_iname":"BRD-K90872016","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K90872016","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90103010","pert_iname":"BRD-K90103010","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K90103010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90762344","pert_iname":"BRD-K90762344","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(Cc3cncnc3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K90762344","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K95014616","pert_iname":"BRD-K95014616","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2cc(on2)-c2ccccc2)C[C@H]1C","NameAliasMer":"BRD-K95014616","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K92444813","pert_iname":"BRD-K92444813","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)COC","NameAliasMer":"BRD-K92444813","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95007662","pert_iname":"BRD-K95007662","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(CCC(F)(F)F)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K95007662","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95922469","pert_iname":"BRD-K95922469","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3cncnc3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K95922469","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92913380","pert_iname":"BRD-K92913380","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K92913380","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96834095","pert_iname":"BRD-K96834095","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccncc3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K96834095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88086273","pert_iname":"BRD-K88086273","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)c2ccccc2F)c1","NameAliasMer":"BRD-K88086273","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97537859","pert_iname":"BRD-K97537859","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@H]1C)C(=O)c1cccnc1","NameAliasMer":"BRD-K97537859","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88960810","pert_iname":"BRD-K88960810","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@H]1C","NameAliasMer":"BRD-K88960810","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96764878","pert_iname":"BRD-K96764878","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K96764878","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95839423","pert_iname":"BRD-K95839423","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K95839423","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95913506","pert_iname":"BRD-K95913506","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K95913506","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97688756","pert_iname":"BRD-K97688756","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K97688756","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96671994","pert_iname":"BRD-K96671994","canonical_smiles":"CO[C@H]1[C@H](C)CN(C)[C@H](C)COc2cc(ccc2C(=O)N(C)C1)NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K96671994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89376690","pert_iname":"BRD-K89376690","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K89376690","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88087295","pert_iname":"BRD-K88087295","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CC2CCOCC2)C[C@H]1C","NameAliasMer":"BRD-K88087295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94888615","pert_iname":"BRD-K94888615","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3cncnc3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K94888615","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92440102","pert_iname":"BRD-K92440102","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C","NameAliasMer":"BRD-K92440102","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92367471","pert_iname":"BRD-K92367471","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K92367471","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94845132","pert_iname":"BRD-K94845132","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C","NameAliasMer":"BRD-K94845132","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91818277","pert_iname":"BRD-K91818277","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K91818277","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92144896","pert_iname":"BRD-K92144896","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K92144896","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94790210","pert_iname":"BRD-K94790210","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)Nc1c(C)noc1C","NameAliasMer":"BRD-K94790210","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95852319","pert_iname":"BRD-K95852319","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)C1CCCC1","NameAliasMer":"BRD-K95852319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90475322","pert_iname":"BRD-K90475322","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)C1CCCC1","NameAliasMer":"BRD-K90475322","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96651591","pert_iname":"BRD-K96651591","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C","NameAliasMer":"BRD-K96651591","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92581247","pert_iname":"BRD-K92581247","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K92581247","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96637144","pert_iname":"BRD-K96637144","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NS(=O)(=O)CC)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K96637144","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90255725","pert_iname":"BRD-K90255725","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K90255725","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96619480","pert_iname":"BRD-K96619480","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@@H]1C","NameAliasMer":"BRD-K96619480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92344227","pert_iname":"BRD-K92344227","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K92344227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91564773","pert_iname":"BRD-K91564773","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K91564773","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98088240","pert_iname":"BRD-K98088240","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3OC)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K98088240","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94277689","pert_iname":"BRD-K94277689","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K94277689","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97343426","pert_iname":"BRD-K97343426","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3OC)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K97343426","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91897530","pert_iname":"BRD-K91897530","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K91897530","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90092568","pert_iname":"BRD-K90092568","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3OC)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K90092568","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92379545","pert_iname":"BRD-K92379545","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C","NameAliasMer":"BRD-K92379545","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96491043","pert_iname":"BRD-K96491043","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K96491043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88636226","pert_iname":"BRD-K88636226","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C","NameAliasMer":"BRD-K88636226","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96449536","pert_iname":"BRD-K96449536","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C","NameAliasMer":"BRD-K96449536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97318603","pert_iname":"BRD-K97318603","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K97318603","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94409042","pert_iname":"BRD-K94409042","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C","NameAliasMer":"BRD-K94409042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96417480","pert_iname":"BRD-K96417480","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K96417480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95033255","pert_iname":"BRD-K95033255","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3OC)ccc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K95033255","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91645615","pert_iname":"BRD-K91645615","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C","NameAliasMer":"BRD-K91645615","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92565319","pert_iname":"BRD-K92565319","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(Cc2ccc(cc2)-c2ccccn2)C[C@H]1C","NameAliasMer":"BRD-K92565319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93993174","pert_iname":"BRD-K93993174","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C","NameAliasMer":"BRD-K93993174","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94275706","pert_iname":"BRD-K94275706","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K94275706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96925976","pert_iname":"BRD-K96925976","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K96925976","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91624805","pert_iname":"BRD-K91624805","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)NC(C)C","NameAliasMer":"BRD-K91624805","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97867712","pert_iname":"BRD-K97867712","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K97867712","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89436979","pert_iname":"BRD-K89436979","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)NC(C)C","NameAliasMer":"BRD-K89436979","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89476396","pert_iname":"BRD-K89476396","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K89476396","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89952634","pert_iname":"BRD-K89952634","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K89952634","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91593159","pert_iname":"BRD-K91593159","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K91593159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96384208","pert_iname":"BRD-K96384208","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C","NameAliasMer":"BRD-K96384208","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97569931","pert_iname":"BRD-K97569931","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C","NameAliasMer":"BRD-K97569931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94913575","pert_iname":"BRD-K94913575","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@@H]1C","NameAliasMer":"BRD-K94913575","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93677460","pert_iname":"BRD-K93677460","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(C)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K93677460","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90882192","pert_iname":"BRD-K90882192","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C","NameAliasMer":"BRD-K90882192","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95010912","pert_iname":"BRD-K95010912","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K95010912","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89742282","pert_iname":"BRD-K89742282","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K89742282","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K93051667","pert_iname":"BRD-K93051667","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C","NameAliasMer":"BRD-K93051667","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95121261","pert_iname":"BRD-K95121261","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K95121261","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95656102","pert_iname":"BRD-K95656102","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@H]1C)C(=O)Cc1cccnc1","NameAliasMer":"BRD-K95656102","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K88620071","pert_iname":"BRD-K88620071","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccc3OC)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K88620071","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89432538","pert_iname":"BRD-K89432538","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)c1ccccn1","NameAliasMer":"BRD-K89432538","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92891227","pert_iname":"BRD-K92891227","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@H]1C)C(=O)CN1CCOCC1","NameAliasMer":"BRD-K92891227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96250732","pert_iname":"BRD-K96250732","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccccn3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K96250732","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89806367","pert_iname":"BRD-K89806367","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@@H]1C","NameAliasMer":"BRD-K89806367","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93737936","pert_iname":"BRD-K93737936","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)COC","NameAliasMer":"BRD-K93737936","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89364982","pert_iname":"BRD-K89364982","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K89364982","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92655427","pert_iname":"BRD-K92655427","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K92655427","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89089981","pert_iname":"BRD-K89089981","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)CN(C)C","NameAliasMer":"BRD-K89089981","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89142472","pert_iname":"BRD-K89142472","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CC2CCCC2)C[C@@H]1C","NameAliasMer":"BRD-K89142472","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91003483","pert_iname":"BRD-K91003483","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K91003483","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K89305325","pert_iname":"BRD-K89305325","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K89305325","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93597476","pert_iname":"BRD-K93597476","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K93597476","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98224452","pert_iname":"BRD-K98224452","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K98224452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89377615","pert_iname":"BRD-K89377615","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@@H]1C","NameAliasMer":"BRD-K89377615","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92736140","pert_iname":"BRD-K92736140","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K92736140","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96175856","pert_iname":"BRD-K96175856","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K96175856","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96209756","pert_iname":"BRD-K96209756","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K96209756","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93747042","pert_iname":"BRD-K93747042","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)c2cccnc2)c1","NameAliasMer":"BRD-K93747042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93900188","pert_iname":"BRD-K93900188","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K93900188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95653016","pert_iname":"BRD-K95653016","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2cccnc2)c1","NameAliasMer":"BRD-K95653016","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89325755","pert_iname":"BRD-K89325755","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K89325755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95485901","pert_iname":"BRD-K95485901","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K95485901","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94344573","pert_iname":"BRD-K94344573","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)COC)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K94344573","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96149826","pert_iname":"BRD-K96149826","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C","NameAliasMer":"BRD-K96149826","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95651150","pert_iname":"BRD-K95651150","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K95651150","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96144282","pert_iname":"BRD-K96144282","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K96144282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95591629","pert_iname":"BRD-K95591629","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccc(cc3)-c3ccccn3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K95591629","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88328128","pert_iname":"BRD-K88328128","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(cc2OC[C@H](C)NC[C@H]1C)NS(=O)(=O)c1cccc(C)c1","NameAliasMer":"BRD-K88328128","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91426044","pert_iname":"BRD-K91426044","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K91426044","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93484038","pert_iname":"BRD-K93484038","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K93484038","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97938633","pert_iname":"BRD-K97938633","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K97938633","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89260735","pert_iname":"BRD-K89260735","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K89260735","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88274759","pert_iname":"BRD-K88274759","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K88274759","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97157596","pert_iname":"BRD-K97157596","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(OC)cc3)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K97157596","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93195567","pert_iname":"BRD-K93195567","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K93195567","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95569142","pert_iname":"BRD-K95569142","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@H](C)NC[C@H]1C)NS(=O)(=O)c1cccc(C)c1","NameAliasMer":"BRD-K95569142","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92022897","pert_iname":"BRD-K92022897","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K92022897","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97445906","pert_iname":"BRD-K97445906","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(CC3CCCCC3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K97445906","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95537020","pert_iname":"BRD-K95537020","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K95537020","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90155857","pert_iname":"BRD-K90155857","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccccc3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K90155857","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88119862","pert_iname":"BRD-K88119862","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(cc3)-c3ccccc3)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K88119862","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95943192","pert_iname":"BRD-K95943192","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccc3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K95943192","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96997646","pert_iname":"BRD-K96997646","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(C)=O","NameAliasMer":"BRD-K96997646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88831197","pert_iname":"BRD-K88831197","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K88831197","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93044218","pert_iname":"BRD-K93044218","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K93044218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92974694","pert_iname":"BRD-K92974694","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)C1CCCCC1","NameAliasMer":"BRD-K92974694","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K57902040","pert_iname":"BRD-K57902040","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K57902040","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K99331577","pert_iname":"BRD-K99331577","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccncc2)C[C@@H]1C","NameAliasMer":"BRD-K99331577","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K99221119","pert_iname":"BRD-K99221119","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K99221119","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K99452971","pert_iname":"BRD-K99452971","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccncc1","NameAliasMer":"BRD-K99452971","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99412981","pert_iname":"BRD-K99412981","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K99412981","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99000702","pert_iname":"BRD-K99000702","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K99000702","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88128293","pert_iname":"BRD-K88128293","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3cc(on3)-c3ccccc3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K88128293","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98519785","pert_iname":"BRD-K98519785","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(CCc3ccccc3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K98519785","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99038919","pert_iname":"BRD-K99038919","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccc(cc3)-c3ccccn3)C[C@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K99038919","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98938484","pert_iname":"BRD-K98938484","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C","NameAliasMer":"BRD-K98938484","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98510376","pert_iname":"BRD-K98510376","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(Cc3cccc(F)c3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K98510376","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98541397","pert_iname":"BRD-K98541397","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1ccccn1","NameAliasMer":"BRD-K98541397","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46082763","pert_iname":"BRD-K46082763","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K46082763","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52232548","pert_iname":"BRD-K52232548","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccnc2)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K52232548","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39185798","pert_iname":"BRD-K39185798","canonical_smiles":"COC(=O)N(C)C[C@@H]1OCc2cn(CCCC(=O)N(C[C@H]1C)[C@@H](C)CO)nn2","NameAliasMer":"BRD-K39185798","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46924722","pert_iname":"BRD-K46924722","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccnc(c2)N2CCOCC2)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K46924722","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47113219","pert_iname":"BRD-K47113219","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccnc(c2)N2CCOCC2)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K47113219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59069382","pert_iname":"BRD-K59069382","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K59069382","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56261053","pert_iname":"BRD-K56261053","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc3OCCCOc23)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K56261053","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59041191","pert_iname":"BRD-K59041191","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K59041191","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58944125","pert_iname":"BRD-K58944125","canonical_smiles":"COc1ccccc1CN(C)C[C@@H]1OCc2cn(CCCC(=O)N(C[C@@H]1C)[C@H](C)CO)nn2","NameAliasMer":"BRD-K58944125","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56131419","pert_iname":"BRD-K56131419","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K56131419","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58876832","pert_iname":"BRD-K58876832","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(C)c2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K58876832","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K04275703","pert_iname":"BRD-K04275703","canonical_smiles":"COc1ccc(OC(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K04275703","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K24984327","pert_iname":"BRD-K24984327","canonical_smiles":"COc1ccc(CN(C)C[C@H]2OCc3cn(CCCC(=O)N(C[C@H]2C)[C@H](C)CO)nn3)cc1","NameAliasMer":"BRD-K24984327","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K14567490","pert_iname":"BRD-K14567490","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2C)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K14567490","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01817716","pert_iname":"BRD-K01817716","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCc2cn(CCCC(=O)N(C[C@@H]1C)[C@H](C)CO)nn2","NameAliasMer":"BRD-K01817716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27248268","pert_iname":"BRD-K27248268","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K27248268","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01853388","pert_iname":"BRD-K01853388","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K01853388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26005379","pert_iname":"BRD-K26005379","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K26005379","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00566460","pert_iname":"BRD-K00566460","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)N2CCCCC2)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K00566460","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01467488","pert_iname":"BRD-K01467488","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K01467488","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05970499","pert_iname":"BRD-K05970499","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2F)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K05970499","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13235291","pert_iname":"BRD-K13235291","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C)c2)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K13235291","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12929741","pert_iname":"BRD-K12929741","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)OCc2cn(CCCC1=O)nn2","NameAliasMer":"BRD-K12929741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15098674","pert_iname":"BRD-K15098674","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2cc(on2)-c2ccccc2)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K15098674","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14865132","pert_iname":"BRD-K14865132","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)OCc2cnnn2CCCC1=O","NameAliasMer":"BRD-K14865132","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12879624","pert_iname":"BRD-K12879624","canonical_smiles":"CCCNC(=O)N[C@@H]1CC[C@@H](CC(=O)NC2CCC2)O[C@@H]1CO","NameAliasMer":"BRD-K12879624","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06203116","pert_iname":"BRD-K06203116","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCc2ccncc2)C=C[C@@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K06203116","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10010414","pert_iname":"BRD-K10010414","canonical_smiles":"COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)O[C@@H]2CO)c1","NameAliasMer":"BRD-K10010414","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01615696","pert_iname":"BRD-K01615696","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(F)cc2)O[C@@H]1CO","NameAliasMer":"BRD-K01615696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07982814","pert_iname":"BRD-K07982814","canonical_smiles":"CN(C)C(=O)C[C@H]1O[C@H](CO)[C@@H](NC(=O)Nc2cccc(F)c2)C=C1","NameAliasMer":"BRD-K07982814","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01045229","pert_iname":"BRD-K01045229","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(nn2)-c2ccccc2OC)O[C@H]1CO","NameAliasMer":"BRD-K01045229","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01009153","pert_iname":"BRD-K01009153","canonical_smiles":"NCC[C@@H]1CC[C@@H](NC(=O)Cc2ccncc2)[C@@H](CO)O1","NameAliasMer":"BRD-K01009153","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10221669","pert_iname":"BRD-K10221669","canonical_smiles":"CCC(=O)N[C@@H]1C=C[C@H](CC(=O)OC)O[C@H]1CO","NameAliasMer":"BRD-K10221669","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11666748","pert_iname":"BRD-K11666748","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@H](CC(O)=O)O[C@H]1CO","NameAliasMer":"BRD-K11666748","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03351377","pert_iname":"BRD-K03351377","canonical_smiles":"COCC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccccc2OC)O[C@@H]1CO","NameAliasMer":"BRD-K03351377","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07278815","pert_iname":"BRD-K07278815","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@@H]1NC(=O)c1ccccc1","NameAliasMer":"BRD-K07278815","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00048792","pert_iname":"BRD-K00048792","canonical_smiles":"CCCNC(=O)N[C@H]1CC[C@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO","NameAliasMer":"BRD-K00048792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93153656","pert_iname":"BRD-K93153656","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@H](NS(=O)(=O)c2cccc(F)c2)C=C1)c1ccccc1","NameAliasMer":"BRD-K93153656","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09720842","pert_iname":"BRD-K09720842","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K09720842","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02781189","pert_iname":"BRD-K02781189","canonical_smiles":"OC[C@@H]1O[C@H](CC[C@@H]1NC(=O)c1ccccc1)CC(=O)Nc1ccc(cc1)-c1ccccc1","NameAliasMer":"BRD-K02781189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08730634","pert_iname":"BRD-K08730634","canonical_smiles":"CC(C)NC(=O)N[C@@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO","NameAliasMer":"BRD-K08730634","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02624294","pert_iname":"BRD-K02624294","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K02624294","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12866026","pert_iname":"BRD-K12866026","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)C2CC2)CC[C@@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K12866026","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05269173","pert_iname":"BRD-K05269173","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K05269173","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10696228","pert_iname":"BRD-K10696228","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2ccccc2Cl)CC[C@@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K10696228","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05228434","pert_iname":"BRD-K05228434","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc3OCOc3c2)CC[C@@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K05228434","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04005364","pert_iname":"BRD-K04005364","canonical_smiles":"CC(C)NC(=O)N[C@H]1C=C[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO","NameAliasMer":"BRD-K04005364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12106433","pert_iname":"BRD-K12106433","canonical_smiles":"CN(C)Cc1cn(CC[C@H]2CC[C@H](NS(=O)(=O)c3ccc(cc3)-c3ccccc3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K12106433","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11631946","pert_iname":"BRD-K11631946","canonical_smiles":"CCCc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K11631946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09863466","pert_iname":"BRD-K09863466","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCc2ccccc2)CC[C@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K09863466","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07276022","pert_iname":"BRD-K07276022","canonical_smiles":"NCC[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1","NameAliasMer":"BRD-K07276022","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07245666","pert_iname":"BRD-K07245666","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCCCC2)CC[C@@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K07245666","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10157835","pert_iname":"BRD-K10157835","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCC2)CC[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K10157835","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13146924","pert_iname":"BRD-K13146924","canonical_smiles":"CCCc1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccccc3Cl)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K13146924","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13044705","pert_iname":"BRD-K13044705","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCOCC2)CC[C@@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K13044705","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08141534","pert_iname":"BRD-K08141534","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO","NameAliasMer":"BRD-K08141534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13038935","pert_iname":"BRD-K13038935","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NC2CCCCC2)CC[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K13038935","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05057860","pert_iname":"BRD-K05057860","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)CC[C@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K05057860","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06146578","pert_iname":"BRD-K06146578","canonical_smiles":"CCCNC(=O)N[C@@H]1C=C[C@H](CC(=O)NC2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K06146578","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06863921","pert_iname":"BRD-K06863921","canonical_smiles":"COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)O[C@H]2CO)c1","NameAliasMer":"BRD-K06863921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06310280","pert_iname":"BRD-K06310280","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-K06310280","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04810287","pert_iname":"BRD-K04810287","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)CC[C@@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K04810287","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04568082","pert_iname":"BRD-K04568082","canonical_smiles":"COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)O[C@H]2CO)c1","NameAliasMer":"BRD-K04568082","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06863452","pert_iname":"BRD-K06863452","canonical_smiles":"NCC[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1","NameAliasMer":"BRD-K06863452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00797068","pert_iname":"BRD-K00797068","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@H](CCn2cc(nn2)-c2ccccc2OC)O[C@H]1CO","NameAliasMer":"BRD-K00797068","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00744507","pert_iname":"BRD-K00744507","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)CC[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K00744507","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11662217","pert_iname":"BRD-K11662217","canonical_smiles":"COc1cccc(c1)-c1cn(CC[C@H]2CC[C@@H](NC(=O)CN(C)C)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K11662217","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10089296","pert_iname":"BRD-K10089296","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K10089296","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06519744","pert_iname":"BRD-K06519744","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K06519744","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11423211","pert_iname":"BRD-K11423211","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@@H]1NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K11423211","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06355852","pert_iname":"BRD-K06355852","canonical_smiles":"CC(C)NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1","NameAliasMer":"BRD-K06355852","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03353688","pert_iname":"BRD-K03353688","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K03353688","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11419664","pert_iname":"BRD-K11419664","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2nccs2)CC[C@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K11419664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12986423","pert_iname":"BRD-K12986423","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO","NameAliasMer":"BRD-K12986423","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12571248","pert_iname":"BRD-K12571248","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)CC[C@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K12571248","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03344897","pert_iname":"BRD-K03344897","canonical_smiles":"CCCc1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccccc3Cl)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K03344897","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03713632","pert_iname":"BRD-K03713632","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO","NameAliasMer":"BRD-K03713632","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12984952","pert_iname":"BRD-K12984952","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1CC[C@H](NC(=O)Nc2c(C)noc2C)[C@@H](CO)O1","NameAliasMer":"BRD-K12984952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11003742","pert_iname":"BRD-K11003742","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)-c2ccccn2)CC[C@@H]1NS(=O)(=O)c1cccc(Cl)c1","NameAliasMer":"BRD-K11003742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01417352","pert_iname":"BRD-K01417352","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2ccc3OCOc3c2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K01417352","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10812033","pert_iname":"BRD-K10812033","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2nccs2)C=C[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K10812033","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02395808","pert_iname":"BRD-K02395808","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)C2CCCCC2)CC[C@@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K02395808","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06876397","pert_iname":"BRD-K06876397","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCCCC2)C=C[C@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K06876397","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12901964","pert_iname":"BRD-K12901964","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO","NameAliasMer":"BRD-K12901964","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02311826","pert_iname":"BRD-K02311826","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@H]1NC(=O)C1CCCCC1","NameAliasMer":"BRD-K02311826","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07525144","pert_iname":"BRD-K07525144","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)CC[C@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K07525144","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10435664","pert_iname":"BRD-K10435664","canonical_smiles":"CC(C)NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1","NameAliasMer":"BRD-K10435664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06344882","pert_iname":"BRD-K06344882","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@@H](NC(=O)NC2CCCC2)[C@@H](CO)O1","NameAliasMer":"BRD-K06344882","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07196884","pert_iname":"BRD-K07196884","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCCN2CCOCC2)C=C[C@@H]1NC(=O)C1CCC1","NameAliasMer":"BRD-K07196884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06332513","pert_iname":"BRD-K06332513","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCOCC2)C=C[C@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K06332513","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03262163","pert_iname":"BRD-K03262163","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCCN2CCOCC2)C=C[C@H]1NC(=O)C1CCC1","NameAliasMer":"BRD-K03262163","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08939947","pert_iname":"BRD-K08939947","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCCCC2)CC[C@@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K08939947","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07482874","pert_iname":"BRD-K07482874","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@H](CO)[C@@H](NC(=O)CN2CCOCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K07482874","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08899466","pert_iname":"BRD-K08899466","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K08899466","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11143221","pert_iname":"BRD-K11143221","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)CCN2CCCCC2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K11143221","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07614312","pert_iname":"BRD-K07614312","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)Cc2ccncc2)CC[C@H]1NC(=O)Nc1cccc(F)c1","NameAliasMer":"BRD-K07614312","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08995282","pert_iname":"BRD-K08995282","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)CC[C@H]1NC(=O)Cc1cccnc1","NameAliasMer":"BRD-K08995282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08659289","pert_iname":"BRD-K08659289","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2cccc(Cl)c2)[C@@H](CO)O1","NameAliasMer":"BRD-K08659289","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08427390","pert_iname":"BRD-K08427390","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@H](NC(=O)CN2CCOCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K08427390","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11414036","pert_iname":"BRD-K11414036","canonical_smiles":"COc1cccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)O[C@@H]2CO)c1","NameAliasMer":"BRD-K11414036","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11428617","pert_iname":"BRD-K11428617","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)C=C[C@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K11428617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02246294","pert_iname":"BRD-K02246294","canonical_smiles":"CC(C)NC(=O)N[C@H]1CC[C@H](CCn2cc(nn2)-c2ccc(F)cc2)O[C@@H]1CO","NameAliasMer":"BRD-K02246294","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10900122","pert_iname":"BRD-K10900122","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-K10900122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08715020","pert_iname":"BRD-K08715020","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)C2CC2)CC[C@@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K08715020","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04508260","pert_iname":"BRD-K04508260","canonical_smiles":"CC(C)c1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K04508260","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02073410","pert_iname":"BRD-K02073410","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K02073410","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11844807","pert_iname":"BRD-K11844807","canonical_smiles":"CC(C)c1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K11844807","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01676126","pert_iname":"BRD-K01676126","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@H]1CC[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K01676126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08233096","pert_iname":"BRD-K08233096","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)Cc2ccccn2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K08233096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05002317","pert_iname":"BRD-K05002317","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCNC(=O)c2ccc3OCOc3c2)O[C@@H]1CO","NameAliasMer":"BRD-K05002317","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09149805","pert_iname":"BRD-K09149805","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO","NameAliasMer":"BRD-K09149805","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11242872","pert_iname":"BRD-K11242872","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)-c2ccccn2)CC[C@H]1NS(=O)(=O)c1cccc(Cl)c1","NameAliasMer":"BRD-K11242872","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11457257","pert_iname":"BRD-K11457257","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1","NameAliasMer":"BRD-K11457257","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03901181","pert_iname":"BRD-K03901181","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)CC1CC1","NameAliasMer":"BRD-K03901181","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10638173","pert_iname":"BRD-K10638173","canonical_smiles":"COCC(=O)N[C@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K10638173","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10513366","pert_iname":"BRD-K10513366","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K10513366","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09337184","pert_iname":"BRD-K09337184","canonical_smiles":"CC(C)NC(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1","NameAliasMer":"BRD-K09337184","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02060635","pert_iname":"BRD-K02060635","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccc2F)C=C[C@@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K02060635","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06226868","pert_iname":"BRD-K06226868","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)C2CCCCC2)CC[C@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1","NameAliasMer":"BRD-K06226868","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04968881","pert_iname":"BRD-K04968881","canonical_smiles":"C[C@H](NC(=O)C[C@H]1O[C@@H](CO)[C@H](NC(=O)CN2CCOCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K04968881","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07160568","pert_iname":"BRD-K07160568","canonical_smiles":"CCCNC(=O)N[C@@H]1CC[C@@H](CC(=O)NC2CCC2)O[C@H]1CO","NameAliasMer":"BRD-K07160568","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03902845","pert_iname":"BRD-K03902845","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccncc2)O[C@@H]1CO","NameAliasMer":"BRD-K03902845","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04358482","pert_iname":"BRD-K04358482","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)CC[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K04358482","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04325154","pert_iname":"BRD-K04325154","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)CC[C@@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K04325154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01709173","pert_iname":"BRD-K01709173","canonical_smiles":"CCC(=O)N[C@H]1CC[C@H](CC(=O)NCC2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K01709173","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04147413","pert_iname":"BRD-K04147413","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K04147413","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04116560","pert_iname":"BRD-K04116560","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)-c2cccnc2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K04116560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09655230","pert_iname":"BRD-K09655230","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)CC[C@@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K09655230","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01699883","pert_iname":"BRD-K01699883","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCCN2CCOCC2)C=C[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K01699883","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01691949","pert_iname":"BRD-K01691949","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2)CC[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K01691949","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09250623","pert_iname":"BRD-K09250623","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@@H]1NS(=O)(=O)c1ccccc1Cl","NameAliasMer":"BRD-K09250623","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06251362","pert_iname":"BRD-K06251362","canonical_smiles":"CCC(=O)N[C@H]1C=C[C@H](CC(=O)OC)O[C@H]1CO","NameAliasMer":"BRD-K06251362","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09191014","pert_iname":"BRD-K09191014","canonical_smiles":"CC(C)NC(=O)N[C@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO","NameAliasMer":"BRD-K09191014","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09071517","pert_iname":"BRD-K09071517","canonical_smiles":"COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)O[C@@H]2CO)c1","NameAliasMer":"BRD-K09071517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00557942","pert_iname":"BRD-K00557942","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)Nc2cc(F)ccc2F)CC[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K00557942","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11610091","pert_iname":"BRD-K11610091","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCOCC2)CC[C@H]1NC(=O)Cc1ccccc1","NameAliasMer":"BRD-K11610091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05246869","pert_iname":"BRD-K05246869","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2ccc3OCOc3c2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K05246869","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11433244","pert_iname":"BRD-K11433244","canonical_smiles":"NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1","NameAliasMer":"BRD-K11433244","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00551139","pert_iname":"BRD-K00551139","canonical_smiles":"COC(=O)C[C@H]1O[C@H](CO)[C@@H](NC(=O)c2ccccc2)C=C1","NameAliasMer":"BRD-K00551139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11251396","pert_iname":"BRD-K11251396","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCOCC2)C=C[C@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K11251396","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02610196","pert_iname":"BRD-K02610196","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCc2ccncc2)CC[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K02610196","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10911459","pert_iname":"BRD-K10911459","canonical_smiles":"CCCNC(=O)N[C@H]1CC[C@H](CC(=O)NC2CCC2)O[C@H]1CO","NameAliasMer":"BRD-K10911459","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12202458","pert_iname":"BRD-K12202458","canonical_smiles":"CCCc1cn(CC[C@H]2CC[C@@H](NC(=O)C3CCCCC3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K12202458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08940439","pert_iname":"BRD-K08940439","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCc2ccncc2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K08940439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01360791","pert_iname":"BRD-K01360791","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)C2CC2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K01360791","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04269696","pert_iname":"BRD-K04269696","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)C2CC2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K04269696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09378334","pert_iname":"BRD-K09378334","canonical_smiles":"CCS(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H](CO)O1","NameAliasMer":"BRD-K09378334","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07420629","pert_iname":"BRD-K07420629","canonical_smiles":"CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H](CO)O1","NameAliasMer":"BRD-K07420629","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01166365","pert_iname":"BRD-K01166365","canonical_smiles":"CC(C)c1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K01166365","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04495110","pert_iname":"BRD-K04495110","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)-c2ccccc2F)CC[C@@H]1NC(=O)Cc1ccncc1","NameAliasMer":"BRD-K04495110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03519778","pert_iname":"BRD-K03519778","canonical_smiles":"CCS(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H](CO)O1","NameAliasMer":"BRD-K03519778","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07351191","pert_iname":"BRD-K07351191","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K07351191","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06842972","pert_iname":"BRD-K06842972","canonical_smiles":"CCS(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H](CO)O1","NameAliasMer":"BRD-K06842972","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01162126","pert_iname":"BRD-K01162126","canonical_smiles":"COC(=O)C[C@@H]1O[C@@H](CO)[C@@H](NS(=O)(=O)c2ccc(OC)cc2)C=C1","NameAliasMer":"BRD-K01162126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04883778","pert_iname":"BRD-K04883778","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K04883778","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03421365","pert_iname":"BRD-K03421365","canonical_smiles":"COC(=O)C[C@H]1O[C@@H](CO)[C@@H](NS(=O)(=O)c2ccc(OC)cc2)C=C1","NameAliasMer":"BRD-K03421365","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09131889","pert_iname":"BRD-K09131889","canonical_smiles":"COC(=O)C[C@H]1O[C@@H](CO)[C@H](NS(=O)(=O)c2ccc(OC)cc2)C=C1","NameAliasMer":"BRD-K09131889","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10301055","pert_iname":"BRD-K10301055","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K10301055","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10989739","pert_iname":"BRD-K10989739","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@H]1NC(=O)NC1CCCCC1","NameAliasMer":"BRD-K10989739","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10776934","pert_iname":"BRD-K10776934","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@@H](NS(=O)(=O)c2cccc(F)c2)C=C1)c1ccccc1","NameAliasMer":"BRD-K10776934","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12343830","pert_iname":"BRD-K12343830","canonical_smiles":"CN(C)CC(=O)N[C@H]1CC[C@H](CCNC(=O)Nc2ccc(F)cc2)O[C@H]1CO","NameAliasMer":"BRD-K12343830","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12612468","pert_iname":"BRD-K12612468","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@H]1CO","NameAliasMer":"BRD-K12612468","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12431811","pert_iname":"BRD-K12431811","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCCCC2)C=C[C@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K12431811","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00231307","pert_iname":"BRD-K00231307","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)C2CC2)CC[C@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K00231307","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12524155","pert_iname":"BRD-K12524155","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)C2CC2)CC[C@@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K12524155","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12325488","pert_iname":"BRD-K12325488","canonical_smiles":"CN(C)C(=O)C[C@H]1O[C@@H](CO)[C@@H](NC(=O)Nc2cccc(F)c2)C=C1","NameAliasMer":"BRD-K12325488","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02078126","pert_iname":"BRD-K02078126","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2CC[C@@H](NC(=O)CN(C)C)[C@H](CO)O2)cc1","NameAliasMer":"BRD-K02078126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12260399","pert_iname":"BRD-K12260399","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)CC[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K12260399","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11846531","pert_iname":"BRD-K11846531","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO","NameAliasMer":"BRD-K11846531","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07697589","pert_iname":"BRD-K07697589","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccncc2)O[C@@H]1CO","NameAliasMer":"BRD-K07697589","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04067194","pert_iname":"BRD-K04067194","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K04067194","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01077691","pert_iname":"BRD-K01077691","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccncc2)O[C@H]1CO","NameAliasMer":"BRD-K01077691","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11089039","pert_iname":"BRD-K11089039","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccn2)CC[C@@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K11089039","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03902789","pert_iname":"BRD-K03902789","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCn3cc(nn3)-c3ccccn3)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K03902789","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03341571","pert_iname":"BRD-K03341571","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)c3cc(Cl)cc(Cl)c3)O[C@H]2CO)cc1","NameAliasMer":"BRD-K03341571","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03861440","pert_iname":"BRD-K03861440","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@H](NC(=O)Nc2c(C)noc2C)[C@H](CO)O1","NameAliasMer":"BRD-K03861440","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03837143","pert_iname":"BRD-K03837143","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(Cl)c2)[C@@H](CO)O1","NameAliasMer":"BRD-K03837143","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03848296","pert_iname":"BRD-K03848296","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCCN2CCOCC2)C=C[C@H]1NC(=O)C1CCC1","NameAliasMer":"BRD-K03848296","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12107412","pert_iname":"BRD-K12107412","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO","NameAliasMer":"BRD-K12107412","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11545984","pert_iname":"BRD-K11545984","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2ccccc2)C=C[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K11545984","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05222558","pert_iname":"BRD-K05222558","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO","NameAliasMer":"BRD-K05222558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05060234","pert_iname":"BRD-K05060234","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2CC[C@@H](NC(=O)CN(C)C)[C@H](CO)O2)cc1","NameAliasMer":"BRD-K05060234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12867546","pert_iname":"BRD-K12867546","canonical_smiles":"CCC(=O)N[C@H]1C=C[C@H](CC(=O)OC)O[C@@H]1CO","NameAliasMer":"BRD-K12867546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04546974","pert_iname":"BRD-K04546974","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccccc2F)C=C[C@@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K04546974","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07460436","pert_iname":"BRD-K07460436","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1","NameAliasMer":"BRD-K07460436","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07390518","pert_iname":"BRD-K07390518","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2O[C@H](CO)[C@@H](NC(=O)c3ccc4OCOc4c3)C=C2)cc1","NameAliasMer":"BRD-K07390518","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06296167","pert_iname":"BRD-K06296167","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)CCN2CCCCC2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K06296167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03624299","pert_iname":"BRD-K03624299","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)-c2cccc(F)c2)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-K03624299","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03765511","pert_iname":"BRD-K03765511","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCCCC2)CC[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K03765511","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11117868","pert_iname":"BRD-K11117868","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO","NameAliasMer":"BRD-K11117868","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03093950","pert_iname":"BRD-K03093950","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccccc2)CC[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K03093950","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03662481","pert_iname":"BRD-K03662481","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)NCC2CC2)O[C@@H]1CO","NameAliasMer":"BRD-K03662481","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06148621","pert_iname":"BRD-K06148621","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K06148621","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06718330","pert_iname":"BRD-K06718330","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K06718330","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29806938","pert_iname":"BRD-K29806938","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1","NameAliasMer":"BRD-K29806938","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37120019","pert_iname":"BRD-K37120019","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K37120019","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37989903","pert_iname":"BRD-K37989903","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)C=C[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K37989903","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30977850","pert_iname":"BRD-K30977850","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C=C[C@H]1NC(=O)CC1CC1","NameAliasMer":"BRD-K30977850","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34117117","pert_iname":"BRD-K34117117","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K34117117","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28932578","pert_iname":"BRD-K28932578","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K28932578","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37269981","pert_iname":"BRD-K37269981","canonical_smiles":"CC(C)c1cn(CC[C@@H]2CC[C@H](N)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K37269981","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30964167","pert_iname":"BRD-K30964167","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K30964167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34604755","pert_iname":"BRD-K34604755","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNC(=O)CCN3CCCCC3)O[C@H]2CO)cc1","NameAliasMer":"BRD-K34604755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35413741","pert_iname":"BRD-K35413741","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccc2)CC[C@H]1NC(=O)Nc1ccccc1F","NameAliasMer":"BRD-K35413741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28814368","pert_iname":"BRD-K28814368","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K28814368","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31521981","pert_iname":"BRD-K31521981","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccc2)CC[C@H]1NC(=O)Nc1ccccc1F","NameAliasMer":"BRD-K31521981","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28247259","pert_iname":"BRD-K28247259","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)C=C[C@@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K28247259","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26765362","pert_iname":"BRD-K26765362","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K26765362","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37929710","pert_iname":"BRD-K37929710","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)-c2cccc(F)c2)CC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-K37929710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26399271","pert_iname":"BRD-K26399271","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCC2)CC[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K26399271","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36460068","pert_iname":"BRD-K36460068","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)C2CC2)CC[C@@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K36460068","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36575696","pert_iname":"BRD-K36575696","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)c3cc(Cl)cc(Cl)c3)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K36575696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36282114","pert_iname":"BRD-K36282114","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)CCN3CCCCC3)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K36282114","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33953218","pert_iname":"BRD-K33953218","canonical_smiles":"CCCc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K33953218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30285881","pert_iname":"BRD-K30285881","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO","NameAliasMer":"BRD-K30285881","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37831546","pert_iname":"BRD-K37831546","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNC(=O)CCN3CCCCC3)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K37831546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31908823","pert_iname":"BRD-K31908823","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)NCC[C@@H]1CC[C@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1","NameAliasMer":"BRD-K31908823","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37254228","pert_iname":"BRD-K37254228","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNS(=O)(=O)c3ccccc3F)O[C@H]2CO)cc1","NameAliasMer":"BRD-K37254228","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30601921","pert_iname":"BRD-K30601921","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCn2cc(nn2)-c2cccnc2)O[C@@H]1CO","NameAliasMer":"BRD-K30601921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37912617","pert_iname":"BRD-K37912617","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K37912617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37174896","pert_iname":"BRD-K37174896","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1","NameAliasMer":"BRD-K37174896","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37151525","pert_iname":"BRD-K37151525","canonical_smiles":"COc1ccc(cc1)-c1cn(CC[C@@H]2CC[C@@H](N)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K37151525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32906083","pert_iname":"BRD-K32906083","canonical_smiles":"OC[C@H]1O[C@@H](CC(O)=O)C=C[C@@H]1NC(=O)Nc1ccccc1","NameAliasMer":"BRD-K32906083","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32477623","pert_iname":"BRD-K32477623","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccccc2)CC[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K32477623","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36852613","pert_iname":"BRD-K36852613","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccncn2)O[C@H]1CO","NameAliasMer":"BRD-K36852613","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29338816","pert_iname":"BRD-K29338816","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)-c2ccccc2F)CC[C@@H]1NC(=O)Nc1ccc(Cl)cc1","NameAliasMer":"BRD-K29338816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30310320","pert_iname":"BRD-K30310320","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2CC[C@H](NC(=O)c3cccc(F)c3)[C@H](CO)O2)cc1","NameAliasMer":"BRD-K30310320","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25447152","pert_iname":"BRD-K25447152","canonical_smiles":"CN(C)CC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K25447152","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31197843","pert_iname":"BRD-K31197843","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC2CC2)C=C[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K31197843","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26395018","pert_iname":"BRD-K26395018","canonical_smiles":"CCCNC(=O)N[C@@H]1C=C[C@@H](CC(=O)NC2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K26395018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36099605","pert_iname":"BRD-K36099605","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO","NameAliasMer":"BRD-K36099605","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36237864","pert_iname":"BRD-K36237864","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCNC(=O)c2ccc3OCOc3c2)O[C@H]1CO","NameAliasMer":"BRD-K36237864","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26194226","pert_iname":"BRD-K26194226","canonical_smiles":"COCC(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccccc2OC)O[C@H]1CO","NameAliasMer":"BRD-K26194226","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36197756","pert_iname":"BRD-K36197756","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C=C[C@H]1NC(=O)CC1CC1","NameAliasMer":"BRD-K36197756","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25791914","pert_iname":"BRD-K25791914","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCc2ccncc2)C=C[C@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K25791914","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27726273","pert_iname":"BRD-K27726273","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K27726273","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30761927","pert_iname":"BRD-K30761927","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K30761927","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30292003","pert_iname":"BRD-K30292003","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Nc2cc(F)ccc2F)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K30292003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31992830","pert_iname":"BRD-K31992830","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1CC[C@@H](NC(=O)Nc2c(C)noc2C)[C@H](CO)O1","NameAliasMer":"BRD-K31992830","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30284601","pert_iname":"BRD-K30284601","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)-c2ccccc2F)CC[C@@H]1NC(=O)Cc1ccncc1","NameAliasMer":"BRD-K30284601","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36763492","pert_iname":"BRD-K36763492","canonical_smiles":"COc1cccc(c1)-c1cn(CC[C@@H]2CC[C@@H](NC(=O)CN(C)C)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K36763492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32491833","pert_iname":"BRD-K32491833","canonical_smiles":"COC(=O)C[C@@H]1CC[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1","NameAliasMer":"BRD-K32491833","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34595193","pert_iname":"BRD-K34595193","canonical_smiles":"CCCNC(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO","NameAliasMer":"BRD-K34595193","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35341092","pert_iname":"BRD-K35341092","canonical_smiles":"CCC(=O)N[C@H]1CC[C@@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K35341092","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32370845","pert_iname":"BRD-K32370845","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)-c2cccnc2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K32370845","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27610371","pert_iname":"BRD-K27610371","canonical_smiles":"CC(C)NC(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@H](CO)O1","NameAliasMer":"BRD-K27610371","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37942718","pert_iname":"BRD-K37942718","canonical_smiles":"NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1","NameAliasMer":"BRD-K37942718","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33257311","pert_iname":"BRD-K33257311","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCC2)C=C[C@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K33257311","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35588268","pert_iname":"BRD-K35588268","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)C2CCCCC2)CC[C@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K35588268","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36168475","pert_iname":"BRD-K36168475","canonical_smiles":"C[C@H](NC(=O)C[C@H]1O[C@H](CO)[C@H](NC(=O)c2cccnc2)C=C1)c1ccccc1","NameAliasMer":"BRD-K36168475","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26361872","pert_iname":"BRD-K26361872","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1","NameAliasMer":"BRD-K26361872","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27347421","pert_iname":"BRD-K27347421","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1","NameAliasMer":"BRD-K27347421","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37336973","pert_iname":"BRD-K37336973","canonical_smiles":"CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO","NameAliasMer":"BRD-K37336973","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30964193","pert_iname":"BRD-K30964193","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K30964193","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35646839","pert_iname":"BRD-K35646839","canonical_smiles":"CC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO","NameAliasMer":"BRD-K35646839","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28926538","pert_iname":"BRD-K28926538","canonical_smiles":"CC(C)NC(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)-c2ccc(F)cc2)O[C@@H]1CO","NameAliasMer":"BRD-K28926538","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35132745","pert_iname":"BRD-K35132745","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)C2CC2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K35132745","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26200435","pert_iname":"BRD-K26200435","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCOCC2)C=C[C@@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K26200435","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34258713","pert_iname":"BRD-K34258713","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2cnccn2)CC[C@H]1NC(=O)C1CCC1","NameAliasMer":"BRD-K34258713","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25718630","pert_iname":"BRD-K25718630","canonical_smiles":"CCCNC(=O)N[C@@H]1C=C[C@@H](CC(=O)NC2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K25718630","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31952722","pert_iname":"BRD-K31952722","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1","NameAliasMer":"BRD-K31952722","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31805261","pert_iname":"BRD-K31805261","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)Nc2cc(F)ccc2F)CC[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K31805261","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31666794","pert_iname":"BRD-K31666794","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)CC[C@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K31666794","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29547381","pert_iname":"BRD-K29547381","canonical_smiles":"NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1","NameAliasMer":"BRD-K29547381","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34169251","pert_iname":"BRD-K34169251","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccc2)CC[C@@H]1NC(=O)Nc1ccccc1F","NameAliasMer":"BRD-K34169251","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26195700","pert_iname":"BRD-K26195700","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)CC[C@@H]1NC(=O)Cc1cccnc1","NameAliasMer":"BRD-K26195700","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36644177","pert_iname":"BRD-K36644177","canonical_smiles":"CC(C)NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO","NameAliasMer":"BRD-K36644177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32037893","pert_iname":"BRD-K32037893","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K32037893","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37398853","pert_iname":"BRD-K37398853","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K37398853","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37015376","pert_iname":"BRD-K37015376","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K37015376","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36074653","pert_iname":"BRD-K36074653","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K36074653","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34519525","pert_iname":"BRD-K34519525","canonical_smiles":"CN(C)CC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K34519525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30937829","pert_iname":"BRD-K30937829","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2ccc3OCOc3c2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K30937829","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35953312","pert_iname":"BRD-K35953312","canonical_smiles":"CCC(=O)N[C@@H]1C=C[C@@H](CC(=O)OC)O[C@H]1CO","NameAliasMer":"BRD-K35953312","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27226238","pert_iname":"BRD-K27226238","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)C2CC2)CC[C@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K27226238","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31121304","pert_iname":"BRD-K31121304","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCc2ccncc2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K31121304","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27154831","pert_iname":"BRD-K27154831","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)C=C[C@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K27154831","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34534297","pert_iname":"BRD-K34534297","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@H]1NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K34534297","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31836496","pert_iname":"BRD-K31836496","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCC2CC2)O[C@@H]1CO","NameAliasMer":"BRD-K31836496","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33462260","pert_iname":"BRD-K33462260","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCOCC2)C=C[C@@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K33462260","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27049948","pert_iname":"BRD-K27049948","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)NCC2CC2)O[C@H]1CO","NameAliasMer":"BRD-K27049948","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32943037","pert_iname":"BRD-K32943037","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)-c2ccccn2)CC[C@@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K32943037","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35404627","pert_iname":"BRD-K35404627","canonical_smiles":"C[C@H](NC(=O)C[C@H]1O[C@H](CO)[C@H](NS(=O)(=O)c2cccc(F)c2)C=C1)c1ccccc1","NameAliasMer":"BRD-K35404627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27881453","pert_iname":"BRD-K27881453","canonical_smiles":"CCCNC(=O)N[C@H]1CC[C@@H](CC(=O)NC2CCC2)O[C@H]1CO","NameAliasMer":"BRD-K27881453","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35230457","pert_iname":"BRD-K35230457","canonical_smiles":"CC(C)c1cn(CC[C@H]2CC[C@H](N)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K35230457","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35667841","pert_iname":"BRD-K35667841","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCn2cc(nn2)-c2cccnc2)O[C@H]1CO","NameAliasMer":"BRD-K35667841","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34262858","pert_iname":"BRD-K34262858","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccncc2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K34262858","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35897342","pert_iname":"BRD-K35897342","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2CCCCC2)C=C[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K35897342","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35030377","pert_iname":"BRD-K35030377","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCc2ccncc2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K35030377","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32983008","pert_iname":"BRD-K32983008","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@@H](NC(=O)Nc2c(C)noc2C)[C@H](CO)O1","NameAliasMer":"BRD-K32983008","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30171122","pert_iname":"BRD-K30171122","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K30171122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35727000","pert_iname":"BRD-K35727000","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)Nc2cccc(Cl)c2)[C@H](CO)O1","NameAliasMer":"BRD-K35727000","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26127374","pert_iname":"BRD-K26127374","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(nn2)C(C)C)O[C@H]1CO","NameAliasMer":"BRD-K26127374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32751688","pert_iname":"BRD-K32751688","canonical_smiles":"CC(C)NC(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K32751688","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27287379","pert_iname":"BRD-K27287379","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(nn2)C(C)C)O[C@@H]1CO","NameAliasMer":"BRD-K27287379","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30433551","pert_iname":"BRD-K30433551","canonical_smiles":"CC(C)NC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K30433551","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33897007","pert_iname":"BRD-K33897007","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](CCn2cc(nn2)C(C)C)O[C@@H]1CO","NameAliasMer":"BRD-K33897007","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25952063","pert_iname":"BRD-K25952063","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCn2cc(nn2)C(C)C)O[C@@H]1CO","NameAliasMer":"BRD-K25952063","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26738018","pert_iname":"BRD-K26738018","canonical_smiles":"COCC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccccc2OC)O[C@@H]1CO","NameAliasMer":"BRD-K26738018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26689527","pert_iname":"BRD-K26689527","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@@H]1NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K26689527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29246335","pert_iname":"BRD-K29246335","canonical_smiles":"COc1cccc(c1)-c1cn(CC[C@H]2CC[C@@H](NC(=O)CN(C)C)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K29246335","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26508889","pert_iname":"BRD-K26508889","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)Cc2ccccn2)O[C@@H]1CO","NameAliasMer":"BRD-K26508889","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34414758","pert_iname":"BRD-K34414758","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K34414758","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37866276","pert_iname":"BRD-K37866276","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@@H]1NC(=O)C1CCCCC1","NameAliasMer":"BRD-K37866276","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34761198","pert_iname":"BRD-K34761198","canonical_smiles":"COCC(=O)N[C@@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K34761198","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28467592","pert_iname":"BRD-K28467592","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2ccc3OCOc3c2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K28467592","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34701680","pert_iname":"BRD-K34701680","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K34701680","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33805386","pert_iname":"BRD-K33805386","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K33805386","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31672963","pert_iname":"BRD-K31672963","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccncc2)CC[C@@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K31672963","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35681049","pert_iname":"BRD-K35681049","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2ccc3OCOc3c2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K35681049","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37527826","pert_iname":"BRD-K37527826","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)-c2ccccn2)CC[C@H]1NS(=O)(=O)c1cccc(Cl)c1","NameAliasMer":"BRD-K37527826","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37763427","pert_iname":"BRD-K37763427","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)CCN3CCCCC3)O[C@H]2CO)cc1","NameAliasMer":"BRD-K37763427","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33979719","pert_iname":"BRD-K33979719","canonical_smiles":"COCC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccccc2OC)O[C@H]1CO","NameAliasMer":"BRD-K33979719","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33204113","pert_iname":"BRD-K33204113","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO","NameAliasMer":"BRD-K33204113","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29652917","pert_iname":"BRD-K29652917","canonical_smiles":"CCCc1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K29652917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31230200","pert_iname":"BRD-K31230200","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)C=C[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K31230200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33689641","pert_iname":"BRD-K33689641","canonical_smiles":"CC(C)NC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@H]1CO","NameAliasMer":"BRD-K33689641","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37588779","pert_iname":"BRD-K37588779","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(Cc3ccccc3)nn2)CC[C@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K37588779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27864398","pert_iname":"BRD-K27864398","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2)CC[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K27864398","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28623804","pert_iname":"BRD-K28623804","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K28623804","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27723822","pert_iname":"BRD-K27723822","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2nccs2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K27723822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25596713","pert_iname":"BRD-K25596713","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K25596713","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27881972","pert_iname":"BRD-K27881972","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Cc2ccncc2)CC[C@H]1NC(=O)Nc1cccc(F)c1","NameAliasMer":"BRD-K27881972","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27719710","pert_iname":"BRD-K27719710","canonical_smiles":"CN(C)Cc1cn(CC[C@H]2CC[C@H](NS(=O)(=O)c3ccc(cc3)-c3ccccc3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K27719710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25573760","pert_iname":"BRD-K25573760","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2ccccc2)CC[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K25573760","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30105551","pert_iname":"BRD-K30105551","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)CC[C@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K30105551","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30053194","pert_iname":"BRD-K30053194","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCc2ccncc2)C=C[C@@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K30053194","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34209560","pert_iname":"BRD-K34209560","canonical_smiles":"CC(C)NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO","NameAliasMer":"BRD-K34209560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29441085","pert_iname":"BRD-K29441085","canonical_smiles":"CCCNC(=O)N[C@H]1CC[C@@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO","NameAliasMer":"BRD-K29441085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37634338","pert_iname":"BRD-K37634338","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)CC[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K37634338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33098168","pert_iname":"BRD-K33098168","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2nccs2)C=C[C@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K33098168","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37592272","pert_iname":"BRD-K37592272","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K37592272","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34977825","pert_iname":"BRD-K34977825","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K34977825","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34028745","pert_iname":"BRD-K34028745","canonical_smiles":"COCC(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccccc2OC)O[C@@H]1CO","NameAliasMer":"BRD-K34028745","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31616862","pert_iname":"BRD-K31616862","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)C2CCCCC2)CC[C@@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1","NameAliasMer":"BRD-K31616862","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27915221","pert_iname":"BRD-K27915221","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCc2ccccc2)CC[C@@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K27915221","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28764680","pert_iname":"BRD-K28764680","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2Cc3ccccc3C2)C=C[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K28764680","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25878187","pert_iname":"BRD-K25878187","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccncn2)O[C@@H]1CO","NameAliasMer":"BRD-K25878187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30172718","pert_iname":"BRD-K30172718","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCc2ccncc2)C=C[C@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K30172718","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36689392","pert_iname":"BRD-K36689392","canonical_smiles":"CC(C)c1cn(CC[C@H]2CC[C@H](NC(=O)c3cccc(F)c3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K36689392","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26767874","pert_iname":"BRD-K26767874","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCc2ccncc2)CC[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K26767874","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29144638","pert_iname":"BRD-K29144638","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NC2Cc3ccccc3C2)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K29144638","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28982281","pert_iname":"BRD-K28982281","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2Cc3ccccc3C2)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K28982281","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28950508","pert_iname":"BRD-K28950508","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCOCC2)C=C[C@@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K28950508","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28059618","pert_iname":"BRD-K28059618","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(Cl)c2)[C@H](CO)O1","NameAliasMer":"BRD-K28059618","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37975989","pert_iname":"BRD-K37975989","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1C=C[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K37975989","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34192219","pert_iname":"BRD-K34192219","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1O[C@H](CO)[C@@H](NS(=O)(=O)c2cccc(F)c2)C=C1)c1ccccc1","NameAliasMer":"BRD-K34192219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28006645","pert_iname":"BRD-K28006645","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCOCC2)CC[C@@H]1NC(=O)Cc1ccccc1","NameAliasMer":"BRD-K28006645","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25444802","pert_iname":"BRD-K25444802","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)C2CC2)CC[C@@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K25444802","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K02420839","pert_iname":"BRD-K02420839","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K02420839","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K00381858","pert_iname":"BRD-K00381858","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K00381858","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00323141","pert_iname":"BRD-K00323141","canonical_smiles":"CNC[C@H]1Oc2ccc(cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO)N(C)C","NameAliasMer":"BRD-K00323141","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01995700","pert_iname":"BRD-K01995700","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(O)=O)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2CC1=O","NameAliasMer":"BRD-K01995700","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02321382","pert_iname":"BRD-K02321382","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O","NameAliasMer":"BRD-K02321382","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K02159857","pert_iname":"BRD-K02159857","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K02159857","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K00418890","pert_iname":"BRD-K00418890","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K00418890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00970182","pert_iname":"BRD-K00970182","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K00970182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01660763","pert_iname":"BRD-K01660763","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2c(NC(=O)c3cnccn3)cccc2C1=O","NameAliasMer":"BRD-K01660763","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02240568","pert_iname":"BRD-K02240568","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(cc2CC1=O)N(C)C","NameAliasMer":"BRD-K02240568","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01067435","pert_iname":"BRD-K01067435","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K01067435","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02050740","pert_iname":"BRD-K02050740","canonical_smiles":"CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K02050740","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00628863","pert_iname":"BRD-K00628863","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C1=O","NameAliasMer":"BRD-K00628863","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01237500","pert_iname":"BRD-K01237500","canonical_smiles":"CNC[C@@H]1Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K01237500","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02625776","pert_iname":"BRD-K02625776","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K02625776","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04155570","pert_iname":"BRD-K04155570","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)Oc2c(cccc2C1=O)N(C)C","NameAliasMer":"BRD-K04155570","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04272258","pert_iname":"BRD-K04272258","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc2c(cccc2C1=O)N(C)C","NameAliasMer":"BRD-K04272258","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04365932","pert_iname":"BRD-K04365932","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O","NameAliasMer":"BRD-K04365932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03067757","pert_iname":"BRD-K03067757","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)Nc4ccc5OCOc5c4)cc3CC(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K03067757","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04181823","pert_iname":"BRD-K04181823","canonical_smiles":"CNC[C@H]1Oc2ccc(NS(C)(=O)=O)cc2CC(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K04181823","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03821002","pert_iname":"BRD-K03821002","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3OCOc3c2)Oc2c(cccc2C1=O)N(C)C","NameAliasMer":"BRD-K03821002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05050615","pert_iname":"BRD-K05050615","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O","NameAliasMer":"BRD-K05050615","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04791118","pert_iname":"BRD-K04791118","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2CC1=O","NameAliasMer":"BRD-K04791118","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03191078","pert_iname":"BRD-K03191078","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K03191078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03875473","pert_iname":"BRD-K03875473","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K03875473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04786080","pert_iname":"BRD-K04786080","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3CC(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K04786080","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03089783","pert_iname":"BRD-K03089783","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](CN(C)Cc3ccc(Cl)c(Cl)c3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K03089783","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02793474","pert_iname":"BRD-K02793474","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O","NameAliasMer":"BRD-K02793474","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04092807","pert_iname":"BRD-K04092807","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O","NameAliasMer":"BRD-K04092807","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04757670","pert_iname":"BRD-K04757670","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)CCN4CCOCC4)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K04757670","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K05074020","pert_iname":"BRD-K05074020","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(cccc2C1=O)N(C)C","NameAliasMer":"BRD-K05074020","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06431647","pert_iname":"BRD-K06431647","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC1=O","NameAliasMer":"BRD-K06431647","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K07688551","pert_iname":"BRD-K07688551","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C1=O","NameAliasMer":"BRD-K07688551","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07699301","pert_iname":"BRD-K07699301","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O","NameAliasMer":"BRD-K07699301","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07276273","pert_iname":"BRD-K07276273","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(cc2CC1=O)N(C)C","NameAliasMer":"BRD-K07276273","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06243138","pert_iname":"BRD-K06243138","canonical_smiles":"CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)NC1CCCCC1)[C@@H](C)CN([C@H](C)CO)C2=O","NameAliasMer":"BRD-K06243138","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05070188","pert_iname":"BRD-K05070188","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K05070188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06237859","pert_iname":"BRD-K06237859","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)-c2ccccc2)Oc2c(NS(C)(=O)=O)cccc2C1=O","NameAliasMer":"BRD-K06237859","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05760078","pert_iname":"BRD-K05760078","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(cccc2C1=O)NC(=O)C1CCOCC1","NameAliasMer":"BRD-K05760078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05411364","pert_iname":"BRD-K05411364","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc2c(NC(=O)Nc3c(C)noc3C)cccc2C1=O","NameAliasMer":"BRD-K05411364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05704547","pert_iname":"BRD-K05704547","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K05704547","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06935782","pert_iname":"BRD-K06935782","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(cccc2C1=O)NC(=O)C1CCOCC1","NameAliasMer":"BRD-K06935782","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05113171","pert_iname":"BRD-K05113171","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3nc4ccccc4s3)cccc2C1=O","NameAliasMer":"BRD-K05113171","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05561348","pert_iname":"BRD-K05561348","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H](CN(C)C(=O)NC4CCCCC4)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","NameAliasMer":"BRD-K05561348","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06719105","pert_iname":"BRD-K06719105","canonical_smiles":"CNC[C@@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K06719105","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09304381","pert_iname":"BRD-K09304381","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O","NameAliasMer":"BRD-K09304381","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09250647","pert_iname":"BRD-K09250647","canonical_smiles":"CNC[C@@H]1Oc2c(NC(=O)c3cnccn3)cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K09250647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09903493","pert_iname":"BRD-K09903493","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K09903493","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07836769","pert_iname":"BRD-K07836769","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2ccc(cc2CC1=O)N(C)C","NameAliasMer":"BRD-K07836769","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08799663","pert_iname":"BRD-K08799663","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](CN(C)C(=O)Nc3ccccc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K08799663","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07802542","pert_iname":"BRD-K07802542","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(O)=O)Oc2c(NC(=O)C3CC3)cccc2C1=O","NameAliasMer":"BRD-K07802542","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09767767","pert_iname":"BRD-K09767767","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2CC1=O","NameAliasMer":"BRD-K09767767","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09842906","pert_iname":"BRD-K09842906","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(cc2CC1=O)N(C)C","NameAliasMer":"BRD-K09842906","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K13225050","pert_iname":"BRD-K13225050","canonical_smiles":"CNC[C@@H]1Oc2ccc(NS(C)(=O)=O)cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K13225050","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K10571481","pert_iname":"BRD-K10571481","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O","NameAliasMer":"BRD-K10571481","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K12077693","pert_iname":"BRD-K12077693","canonical_smiles":"CNC[C@@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K12077693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12555854","pert_iname":"BRD-K12555854","canonical_smiles":"COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K12555854","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11008696","pert_iname":"BRD-K11008696","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K11008696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32723442","pert_iname":"BRD-K32723442","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K32723442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32471649","pert_iname":"BRD-K32471649","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K32471649","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32445732","pert_iname":"BRD-K32445732","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O","NameAliasMer":"BRD-K32445732","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33448511","pert_iname":"BRD-K33448511","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K33448511","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33939287","pert_iname":"BRD-K33939287","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K33939287","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34197007","pert_iname":"BRD-K34197007","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K34197007","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K33702515","pert_iname":"BRD-K33702515","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K33702515","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32706281","pert_iname":"BRD-K32706281","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K32706281","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33197627","pert_iname":"BRD-K33197627","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(C)(=O)=O)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K33197627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33869336","pert_iname":"BRD-K33869336","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(C)(=O)=O)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K33869336","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30973947","pert_iname":"BRD-K30973947","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K30973947","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33956641","pert_iname":"BRD-K33956641","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K33956641","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32373560","pert_iname":"BRD-K32373560","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K32373560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31778735","pert_iname":"BRD-K31778735","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K31778735","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32078195","pert_iname":"BRD-K32078195","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K32078195","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31987278","pert_iname":"BRD-K31987278","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K31987278","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32702774","pert_iname":"BRD-K32702774","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K32702774","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33510044","pert_iname":"BRD-K33510044","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K33510044","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30989303","pert_iname":"BRD-K30989303","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","NameAliasMer":"BRD-K30989303","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32343246","pert_iname":"BRD-K32343246","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K32343246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31503053","pert_iname":"BRD-K31503053","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K31503053","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33783177","pert_iname":"BRD-K33783177","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K33783177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34489277","pert_iname":"BRD-K34489277","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K34489277","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32686643","pert_iname":"BRD-K32686643","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K32686643","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31666797","pert_iname":"BRD-K31666797","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K31666797","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31408750","pert_iname":"BRD-K31408750","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K31408750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32965188","pert_iname":"BRD-K32965188","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K32965188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33573676","pert_iname":"BRD-K33573676","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O","NameAliasMer":"BRD-K33573676","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34181077","pert_iname":"BRD-K34181077","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K34181077","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31602464","pert_iname":"BRD-K31602464","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K31602464","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31533112","pert_iname":"BRD-K31533112","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K31533112","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31337291","pert_iname":"BRD-K31337291","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K31337291","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32131036","pert_iname":"BRD-K32131036","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(cc3C(=O)N(C[C@H]2C)[C@H](C)CO)N(C)C)cc1","NameAliasMer":"BRD-K32131036","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31273312","pert_iname":"BRD-K31273312","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K31273312","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33873762","pert_iname":"BRD-K33873762","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K33873762","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34542210","pert_iname":"BRD-K34542210","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K34542210","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31796953","pert_iname":"BRD-K31796953","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K31796953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31933523","pert_iname":"BRD-K31933523","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K31933523","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34370545","pert_iname":"BRD-K34370545","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K34370545","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32280984","pert_iname":"BRD-K32280984","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)C(=O)c3ccccc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K32280984","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31683335","pert_iname":"BRD-K31683335","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O","NameAliasMer":"BRD-K31683335","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32127177","pert_iname":"BRD-K32127177","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K32127177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31110422","pert_iname":"BRD-K31110422","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K31110422","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34489843","pert_iname":"BRD-K34489843","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O","NameAliasMer":"BRD-K34489843","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31059159","pert_iname":"BRD-K31059159","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K31059159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31884664","pert_iname":"BRD-K31884664","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K31884664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34018387","pert_iname":"BRD-K34018387","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K34018387","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34254821","pert_iname":"BRD-K34254821","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K34254821","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31034311","pert_iname":"BRD-K31034311","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K31034311","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32093012","pert_iname":"BRD-K32093012","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K32093012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36943170","pert_iname":"BRD-K36943170","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K36943170","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35123860","pert_iname":"BRD-K35123860","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K35123860","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34688736","pert_iname":"BRD-K34688736","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","NameAliasMer":"BRD-K34688736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37558338","pert_iname":"BRD-K37558338","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K37558338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36170990","pert_iname":"BRD-K36170990","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K36170990","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34640380","pert_iname":"BRD-K34640380","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K34640380","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35942122","pert_iname":"BRD-K35942122","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K35942122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37657772","pert_iname":"BRD-K37657772","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)N(C)C","NameAliasMer":"BRD-K37657772","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34624563","pert_iname":"BRD-K34624563","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K34624563","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35863275","pert_iname":"BRD-K35863275","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K35863275","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37906141","pert_iname":"BRD-K37906141","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)N(C)C","NameAliasMer":"BRD-K37906141","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37454185","pert_iname":"BRD-K37454185","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K37454185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37092508","pert_iname":"BRD-K37092508","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K37092508","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34595616","pert_iname":"BRD-K34595616","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K34595616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35635568","pert_iname":"BRD-K35635568","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K35635568","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38610362","pert_iname":"BRD-K38610362","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K38610362","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38380337","pert_iname":"BRD-K38380337","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K38380337","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36778976","pert_iname":"BRD-K36778976","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K36778976","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34573818","pert_iname":"BRD-K34573818","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O","NameAliasMer":"BRD-K34573818","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34931072","pert_iname":"BRD-K34931072","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K34931072","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35711197","pert_iname":"BRD-K35711197","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K35711197","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36852845","pert_iname":"BRD-K36852845","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K36852845","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36815183","pert_iname":"BRD-K36815183","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K36815183","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36807301","pert_iname":"BRD-K36807301","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K36807301","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35386584","pert_iname":"BRD-K35386584","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K35386584","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37830990","pert_iname":"BRD-K37830990","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K37830990","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37696710","pert_iname":"BRD-K37696710","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K37696710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34929471","pert_iname":"BRD-K34929471","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(N)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K34929471","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37262314","pert_iname":"BRD-K37262314","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K37262314","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35383890","pert_iname":"BRD-K35383890","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K35383890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36063519","pert_iname":"BRD-K36063519","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K36063519","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35799753","pert_iname":"BRD-K35799753","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K35799753","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38258132","pert_iname":"BRD-K38258132","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K38258132","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35296094","pert_iname":"BRD-K35296094","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)N(C)C)cc1","NameAliasMer":"BRD-K35296094","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36241360","pert_iname":"BRD-K36241360","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K36241360","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38189984","pert_iname":"BRD-K38189984","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K38189984","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38170103","pert_iname":"BRD-K38170103","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K38170103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38073091","pert_iname":"BRD-K38073091","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","NameAliasMer":"BRD-K38073091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36176998","pert_iname":"BRD-K36176998","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K36176998","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37740343","pert_iname":"BRD-K37740343","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(C)(=O)=O)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K37740343","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37213205","pert_iname":"BRD-K37213205","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K37213205","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38342865","pert_iname":"BRD-K38342865","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K38342865","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38165718","pert_iname":"BRD-K38165718","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K38165718","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38494391","pert_iname":"BRD-K38494391","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K38494391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36804307","pert_iname":"BRD-K36804307","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K36804307","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38538662","pert_iname":"BRD-K38538662","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K38538662","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35828963","pert_iname":"BRD-K35828963","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K35828963","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37047627","pert_iname":"BRD-K37047627","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K37047627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34798837","pert_iname":"BRD-K34798837","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K34798837","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36795325","pert_iname":"BRD-K36795325","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K36795325","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35188988","pert_iname":"BRD-K35188988","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K35188988","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36064145","pert_iname":"BRD-K36064145","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K36064145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36713925","pert_iname":"BRD-K36713925","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K36713925","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38060656","pert_iname":"BRD-K38060656","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K38060656","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37724316","pert_iname":"BRD-K37724316","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K37724316","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36883526","pert_iname":"BRD-K36883526","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K36883526","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37865727","pert_iname":"BRD-K37865727","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K37865727","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36474885","pert_iname":"BRD-K36474885","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)Cc3ccccc3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K36474885","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38273742","pert_iname":"BRD-K38273742","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)Cc3ccccc3)[C@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K38273742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38248920","pert_iname":"BRD-K38248920","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K38248920","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35788497","pert_iname":"BRD-K35788497","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K35788497","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35616138","pert_iname":"BRD-K35616138","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O","NameAliasMer":"BRD-K35616138","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36671227","pert_iname":"BRD-K36671227","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O","NameAliasMer":"BRD-K36671227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35119180","pert_iname":"BRD-K35119180","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K35119180","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36042673","pert_iname":"BRD-K36042673","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K36042673","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36298208","pert_iname":"BRD-K36298208","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K36298208","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37324401","pert_iname":"BRD-K37324401","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K37324401","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41674016","pert_iname":"BRD-K41674016","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","NameAliasMer":"BRD-K41674016","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42392619","pert_iname":"BRD-K42392619","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K42392619","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41656340","pert_iname":"BRD-K41656340","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K41656340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39639513","pert_iname":"BRD-K39639513","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K39639513","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41272069","pert_iname":"BRD-K41272069","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K41272069","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42034238","pert_iname":"BRD-K42034238","canonical_smiles":"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K42034238","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38719699","pert_iname":"BRD-K38719699","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](C)CCCCO[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2)cc1","NameAliasMer":"BRD-K38719699","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42394957","pert_iname":"BRD-K42394957","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K42394957","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39624517","pert_iname":"BRD-K39624517","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K39624517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39600742","pert_iname":"BRD-K39600742","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K39600742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38737333","pert_iname":"BRD-K38737333","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)N(C)C","NameAliasMer":"BRD-K38737333","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41185648","pert_iname":"BRD-K41185648","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K41185648","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39681206","pert_iname":"BRD-K39681206","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O","NameAliasMer":"BRD-K39681206","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38633800","pert_iname":"BRD-K38633800","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K38633800","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38669793","pert_iname":"BRD-K38669793","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K38669793","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40102258","pert_iname":"BRD-K40102258","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K40102258","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41135617","pert_iname":"BRD-K41135617","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K41135617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41562445","pert_iname":"BRD-K41562445","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","NameAliasMer":"BRD-K41562445","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42032479","pert_iname":"BRD-K42032479","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K42032479","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39192716","pert_iname":"BRD-K39192716","canonical_smiles":"CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K39192716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39695412","pert_iname":"BRD-K39695412","canonical_smiles":"CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K39695412","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39438085","pert_iname":"BRD-K39438085","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K39438085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41517267","pert_iname":"BRD-K41517267","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K41517267","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40851366","pert_iname":"BRD-K40851366","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K40851366","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41044903","pert_iname":"BRD-K41044903","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K41044903","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39107553","pert_iname":"BRD-K39107553","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K39107553","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39709957","pert_iname":"BRD-K39709957","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K39709957","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38932508","pert_iname":"BRD-K38932508","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K38932508","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39573478","pert_iname":"BRD-K39573478","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K39573478","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40472535","pert_iname":"BRD-K40472535","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K40472535","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39561340","pert_iname":"BRD-K39561340","canonical_smiles":"CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K39561340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39090122","pert_iname":"BRD-K39090122","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K39090122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42455150","pert_iname":"BRD-K42455150","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K42455150","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41033343","pert_iname":"BRD-K41033343","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K41033343","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40749452","pert_iname":"BRD-K40749452","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O","NameAliasMer":"BRD-K40749452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40982265","pert_iname":"BRD-K40982265","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)N(C)C","NameAliasMer":"BRD-K40982265","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39397248","pert_iname":"BRD-K39397248","canonical_smiles":"CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K39397248","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38692266","pert_iname":"BRD-K38692266","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O","NameAliasMer":"BRD-K38692266","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40954438","pert_iname":"BRD-K40954438","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc1ccc2O[C@H](C)CCCCO[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K40954438","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41774018","pert_iname":"BRD-K41774018","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K41774018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39965317","pert_iname":"BRD-K39965317","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K39965317","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41172555","pert_iname":"BRD-K41172555","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@H](CN(C)C(=O)c3ccccc3)[C@@H](C)CN([C@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K41172555","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39027348","pert_iname":"BRD-K39027348","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O","NameAliasMer":"BRD-K39027348","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40332193","pert_iname":"BRD-K40332193","canonical_smiles":"CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K40332193","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40264914","pert_iname":"BRD-K40264914","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K40264914","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40241022","pert_iname":"BRD-K40241022","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C1=O","NameAliasMer":"BRD-K40241022","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42439884","pert_iname":"BRD-K42439884","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K42439884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41939184","pert_iname":"BRD-K41939184","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O","NameAliasMer":"BRD-K41939184","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41412255","pert_iname":"BRD-K41412255","canonical_smiles":"CC(C)NC(=O)Nc1ccc2O[C@H](C)CCCCO[C@H](CN(C)C(=O)c3ccccc3)[C@H](C)CN([C@@H](C)CO)C(=O)c2c1","NameAliasMer":"BRD-K41412255","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40061857","pert_iname":"BRD-K40061857","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O","NameAliasMer":"BRD-K40061857","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39710695","pert_iname":"BRD-K39710695","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K39710695","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38630090","pert_iname":"BRD-K38630090","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O","NameAliasMer":"BRD-K38630090","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15521652","pert_iname":"BRD-K15521652","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O","NameAliasMer":"BRD-K15521652","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15675930","pert_iname":"BRD-K15675930","canonical_smiles":"CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K15675930","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13839731","pert_iname":"BRD-K13839731","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K13839731","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14907323","pert_iname":"BRD-K14907323","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)Oc2c(NC(=O)c3ccc(cc3)-c3nccs3)cccc2C1=O","NameAliasMer":"BRD-K14907323","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14092678","pert_iname":"BRD-K14092678","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC1=O","NameAliasMer":"BRD-K14092678","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14534138","pert_iname":"BRD-K14534138","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C1=O","NameAliasMer":"BRD-K14534138","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14732815","pert_iname":"BRD-K14732815","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O","NameAliasMer":"BRD-K14732815","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14251637","pert_iname":"BRD-K14251637","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O","NameAliasMer":"BRD-K14251637","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16044155","pert_iname":"BRD-K16044155","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ccc(cc2C1=O)N(C)C","NameAliasMer":"BRD-K16044155","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14375485","pert_iname":"BRD-K14375485","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ccc(NC(=O)CCN3CCOCC3)cc2C1=O","NameAliasMer":"BRD-K14375485","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15943105","pert_iname":"BRD-K15943105","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K15943105","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15876355","pert_iname":"BRD-K15876355","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC1=O","NameAliasMer":"BRD-K15876355","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15833017","pert_iname":"BRD-K15833017","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ccc(NC(=O)C3CCCCC3)cc2CC1=O","NameAliasMer":"BRD-K15833017","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14695950","pert_iname":"BRD-K14695950","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)CC1CCCCC1)[C@@H](C)CN([C@@H](C)CO)C2=O","NameAliasMer":"BRD-K14695950","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14863829","pert_iname":"BRD-K14863829","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NC(=O)NC3CCCCC3)cccc2C1=O","NameAliasMer":"BRD-K14863829","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15647573","pert_iname":"BRD-K15647573","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O","NameAliasMer":"BRD-K15647573","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13873561","pert_iname":"BRD-K13873561","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2CC1=O","NameAliasMer":"BRD-K13873561","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14383477","pert_iname":"BRD-K14383477","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2ccc(cc2CC1=O)N(C)C","NameAliasMer":"BRD-K14383477","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14431723","pert_iname":"BRD-K14431723","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3OCOc3c2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O","NameAliasMer":"BRD-K14431723","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15341710","pert_iname":"BRD-K15341710","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)-c2ccccc2)Oc2c(NS(C)(=O)=O)cccc2C1=O","NameAliasMer":"BRD-K15341710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15779027","pert_iname":"BRD-K15779027","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(O)=O)Oc2c(cccc2C1=O)N(C)C","NameAliasMer":"BRD-K15779027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16837150","pert_iname":"BRD-K16837150","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3c(NC(=O)Nc4ccc(cc4)C(F)(F)F)cccc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K16837150","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18533510","pert_iname":"BRD-K18533510","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2C1=O","NameAliasMer":"BRD-K18533510","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17384993","pert_iname":"BRD-K17384993","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O","NameAliasMer":"BRD-K17384993","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16954129","pert_iname":"BRD-K16954129","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2ccc(NC(=O)CCCN(C)C)cc2CC1=O","NameAliasMer":"BRD-K16954129","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18523456","pert_iname":"BRD-K18523456","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2c(C)noc2C)Oc2c(cccc2C1=O)N(C)C","NameAliasMer":"BRD-K18523456","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18031793","pert_iname":"BRD-K18031793","canonical_smiles":"CNC[C@H]1Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K18031793","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16802067","pert_iname":"BRD-K16802067","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H](CN(C)Cc4ccc(cc4)C(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1","NameAliasMer":"BRD-K16802067","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17176016","pert_iname":"BRD-K17176016","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O","NameAliasMer":"BRD-K17176016","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K22316029","pert_iname":"BRD-K22316029","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)-c2ccccc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O","NameAliasMer":"BRD-K22316029","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K24292260","pert_iname":"BRD-K24292260","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)Oc2c(NS(C)(=O)=O)cccc2C1=O","NameAliasMer":"BRD-K24292260","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K24246830","pert_iname":"BRD-K24246830","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O","NameAliasMer":"BRD-K24246830","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23835343","pert_iname":"BRD-K23835343","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K23835343","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22564762","pert_iname":"BRD-K22564762","canonical_smiles":"COc1ccc(CN(C)C[C@@H]2Oc3c(NC(=O)C4CCCCC4)cccc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K22564762","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22420708","pert_iname":"BRD-K22420708","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2ccc(cc2CC(=O)N(C[C@H]1C)[C@@H](C)CO)N(C)C","NameAliasMer":"BRD-K22420708","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K23316938","pert_iname":"BRD-K23316938","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)Oc2ccc(cc2CC1=O)N(C)C","NameAliasMer":"BRD-K23316938","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23762204","pert_iname":"BRD-K23762204","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K23762204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A23434937","pert_iname":"BRD-A23434937","canonical_smiles":"OC(=O)CN1C(=O)C2C3CC(C4C3Sc3nc(O)sc3C4c3ccc(Cl)cc3)C2C1=O","NameAliasMer":"BRD-A23434937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61681480","pert_iname":"BRD-K61681480","canonical_smiles":"COc1ccc(CCNc2oc(COc3ccc(Br)cc3)nc2C#N)cc1OC","NameAliasMer":"BRD-K61681480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43039497","pert_iname":"BRD-K43039497","canonical_smiles":"CN1[C@@H](CO)[C@@H]2CCN([C@@H]2c2cc(ccc12)-c1cccc(c1)C#N)C(=O)CN1CCOCC1","NameAliasMer":"BRD-K43039497","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69661891","pert_iname":"BRD-K69661891","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)NCc3ccncc3)CC[C@H]2N(Cc2cccc(F)c2)C1","NameAliasMer":"BRD-K69661891","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61048996","pert_iname":"BRD-K61048996","canonical_smiles":"O[C@@H]1COC[C@@H]2O[C@@H](CC(=O)N3CCc4ccccc4C3)CC[C@H]2N(Cc2cc(F)ccc2F)C1","NameAliasMer":"BRD-K61048996","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82712246","pert_iname":"BRD-K82712246","canonical_smiles":"CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc3OCOc3c2)O1","NameAliasMer":"BRD-K82712246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18379838","pert_iname":"BRD-K18379838","canonical_smiles":"CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1","NameAliasMer":"BRD-K18379838","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58357015","pert_iname":"BRD-K58357015","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H]3O[C@H](CC(=O)NCCCN(C)C)CC[C@@H]3N(C)C(=O)c2c1","NameAliasMer":"BRD-K58357015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81642886","pert_iname":"BRD-K81642886","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccccc2)CC[C@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K81642886","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82805160","pert_iname":"BRD-K82805160","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccc(F)cc2)O[C@@H]1CO","NameAliasMer":"BRD-K82805160","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83875224","pert_iname":"BRD-K83875224","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCCCC2)C=C[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K83875224","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81120201","pert_iname":"BRD-K81120201","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)CCN3CCCCC3)O[C@H]2CO)cc1","NameAliasMer":"BRD-K81120201","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81608755","pert_iname":"BRD-K81608755","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1","NameAliasMer":"BRD-K81608755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80225716","pert_iname":"BRD-K80225716","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2ccc(F)cc2)O[C@H]1CO","NameAliasMer":"BRD-K80225716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81575721","pert_iname":"BRD-K81575721","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K81575721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80239721","pert_iname":"BRD-K80239721","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNS(=O)(=O)c3ccccc3F)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K80239721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82217056","pert_iname":"BRD-K82217056","canonical_smiles":"COC(=O)C[C@H]1O[C@@H](CO)[C@@H](NC(=O)c2ccccc2)C=C1","NameAliasMer":"BRD-K82217056","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82433264","pert_iname":"BRD-K82433264","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccncc2)O[C@H]1CO","NameAliasMer":"BRD-K82433264","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85909950","pert_iname":"BRD-K85909950","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@@H](NC(=O)CN2CCOCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K85909950","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88099511","pert_iname":"BRD-K88099511","canonical_smiles":"CN(C)Cc1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccc(cc3)-c3ccccc3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K88099511","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80198069","pert_iname":"BRD-K80198069","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccc2F)C=C[C@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K80198069","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79494396","pert_iname":"BRD-K79494396","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K79494396","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81932943","pert_iname":"BRD-K81932943","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccccc2F)C=C[C@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K81932943","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77082178","pert_iname":"BRD-K77082178","canonical_smiles":"OC[C@@H]1O[C@@H](CC[C@H]1NC(=O)c1ccccc1)CC(=O)Nc1ccc(cc1)-c1ccccc1","NameAliasMer":"BRD-K77082178","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86065375","pert_iname":"BRD-K86065375","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO","NameAliasMer":"BRD-K86065375","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79322550","pert_iname":"BRD-K79322550","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K79322550","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79816111","pert_iname":"BRD-K79816111","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K79816111","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78088874","pert_iname":"BRD-K78088874","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccc2F)CC[C@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K78088874","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84362145","pert_iname":"BRD-K84362145","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K84362145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80109782","pert_iname":"BRD-K80109782","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCN2CCCCC2)CC[C@@H]1NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K80109782","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83012560","pert_iname":"BRD-K83012560","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K83012560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87209752","pert_iname":"BRD-K87209752","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K87209752","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80073743","pert_iname":"BRD-K80073743","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2)CC[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K80073743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83090041","pert_iname":"BRD-K83090041","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K83090041","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84178479","pert_iname":"BRD-K84178479","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)C=C[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K84178479","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83272071","pert_iname":"BRD-K83272071","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCCCC2)CC[C@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K83272071","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81181894","pert_iname":"BRD-K81181894","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K81181894","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78003637","pert_iname":"BRD-K78003637","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2ccc(F)cc2)CC[C@@H]1NS(=O)(=O)c1ccccc1F","NameAliasMer":"BRD-K78003637","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82126187","pert_iname":"BRD-K82126187","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2F)CC[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K82126187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77401804","pert_iname":"BRD-K77401804","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2ccc(F)cc2)CC[C@@H]1NS(=O)(=O)c1ccccc1F","NameAliasMer":"BRD-K77401804","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76976010","pert_iname":"BRD-K76976010","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)C2CC2)CC[C@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K76976010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87158974","pert_iname":"BRD-K87158974","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)C2CC2)CC[C@@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K87158974","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77978259","pert_iname":"BRD-K77978259","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K77978259","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83815133","pert_iname":"BRD-K83815133","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2O[C@@H](CO)[C@H](NC(=O)c3ccc4OCOc4c3)C=C2)cc1","NameAliasMer":"BRD-K83815133","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82460510","pert_iname":"BRD-K82460510","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2cnccn2)CC[C@H]1NC(=O)C1CCC1","NameAliasMer":"BRD-K82460510","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77903467","pert_iname":"BRD-K77903467","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2ccccc2F)CC[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K77903467","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83341545","pert_iname":"BRD-K83341545","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K83341545","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83475223","pert_iname":"BRD-K83475223","canonical_smiles":"C[C@H](NC(=O)C[C@H]1O[C@H](CO)[C@H](NC(=O)CN2CCOCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K83475223","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79807180","pert_iname":"BRD-K79807180","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCCN2CCOCC2)C=C[C@@H]1NC(=O)C1CCC1","NameAliasMer":"BRD-K79807180","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79753227","pert_iname":"BRD-K79753227","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1O[C@H](CO)[C@@H](NC(=O)c2cccnc2)C=C1)c1ccccc1","NameAliasMer":"BRD-K79753227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81439435","pert_iname":"BRD-K81439435","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NCC2CC2)O[C@@H]1CO","NameAliasMer":"BRD-K81439435","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82764092","pert_iname":"BRD-K82764092","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Cc2ccncc2)CC[C@@H]1NC(=O)Nc1cccc(F)c1","NameAliasMer":"BRD-K82764092","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81751970","pert_iname":"BRD-K81751970","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)C=C[C@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K81751970","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82729465","pert_iname":"BRD-K82729465","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO","NameAliasMer":"BRD-K82729465","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81288338","pert_iname":"BRD-K81288338","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)C=C[C@@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K81288338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84199148","pert_iname":"BRD-K84199148","canonical_smiles":"CCCc1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CCCCC3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K84199148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82683018","pert_iname":"BRD-K82683018","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)C2CC2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K82683018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83547183","pert_iname":"BRD-K83547183","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K83547183","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81385845","pert_iname":"BRD-K81385845","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NC2CCCCC2)C=C[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K81385845","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84388444","pert_iname":"BRD-K84388444","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)C2CC2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K84388444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81314458","pert_iname":"BRD-K81314458","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@H](NC(=O)CN2CCOCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K81314458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79887735","pert_iname":"BRD-K79887735","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Nc2cc(F)ccc2F)CC[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K79887735","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77875023","pert_iname":"BRD-K77875023","canonical_smiles":"Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)-c2ccc(F)cc2)O[C@H]1CO","NameAliasMer":"BRD-K77875023","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86371068","pert_iname":"BRD-K86371068","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K86371068","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79318959","pert_iname":"BRD-K79318959","canonical_smiles":"COC(=O)C[C@@H]1CC[C@H](NC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](CO)O1","NameAliasMer":"BRD-K79318959","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78596805","pert_iname":"BRD-K78596805","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1","NameAliasMer":"BRD-K78596805","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80761625","pert_iname":"BRD-K80761625","canonical_smiles":"COC(=O)C[C@@H]1CC[C@H](NC(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](CO)O1","NameAliasMer":"BRD-K80761625","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84990603","pert_iname":"BRD-K84990603","canonical_smiles":"CC(C)NC(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@H]1CO","NameAliasMer":"BRD-K84990603","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82968130","pert_iname":"BRD-K82968130","canonical_smiles":"CC(C)NC(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@@H]1CO","NameAliasMer":"BRD-K82968130","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88395026","pert_iname":"BRD-K88395026","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1","NameAliasMer":"BRD-K88395026","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86995890","pert_iname":"BRD-K86995890","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)C=C[C@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K86995890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85357344","pert_iname":"BRD-K85357344","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)-c2cccc(F)c2)CC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-K85357344","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78262424","pert_iname":"BRD-K78262424","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)-c2cccnc2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K78262424","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80888628","pert_iname":"BRD-K80888628","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K80888628","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88559334","pert_iname":"BRD-K88559334","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1O[C@H](CO)[C@@H](NC(=O)CN2CCOCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K88559334","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82504878","pert_iname":"BRD-K82504878","canonical_smiles":"CCCNC(=O)N[C@H]1C=C[C@@H](CC(=O)NC2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K82504878","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84939696","pert_iname":"BRD-K84939696","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K84939696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84028274","pert_iname":"BRD-K84028274","canonical_smiles":"CC(C)NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO","NameAliasMer":"BRD-K84028274","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79547691","pert_iname":"BRD-K79547691","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCC2)CC[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K79547691","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81104218","pert_iname":"BRD-K81104218","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K81104218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83902026","pert_iname":"BRD-K83902026","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)CCN2CCCCC2)CC[C@H]1NC(=O)Cc1cccnc1","NameAliasMer":"BRD-K83902026","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82394273","pert_iname":"BRD-K82394273","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-K82394273","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84593579","pert_iname":"BRD-K84593579","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2ccccc2)C=C[C@@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K84593579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80877725","pert_iname":"BRD-K80877725","canonical_smiles":"CC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO","NameAliasMer":"BRD-K80877725","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77834935","pert_iname":"BRD-K77834935","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K77834935","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88351048","pert_iname":"BRD-K88351048","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K88351048","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79376287","pert_iname":"BRD-K79376287","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccncn2)O[C@@H]1CO","NameAliasMer":"BRD-K79376287","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79264000","pert_iname":"BRD-K79264000","canonical_smiles":"NCC[C@@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1","NameAliasMer":"BRD-K79264000","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82868643","pert_iname":"BRD-K82868643","canonical_smiles":"NCC[C@@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1","NameAliasMer":"BRD-K82868643","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84048601","pert_iname":"BRD-K84048601","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCCN2CCOCC2)C=C[C@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K84048601","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79748783","pert_iname":"BRD-K79748783","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NC2Cc3ccccc3C2)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K79748783","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86897283","pert_iname":"BRD-K86897283","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1","NameAliasMer":"BRD-K86897283","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83892314","pert_iname":"BRD-K83892314","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2nccs2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K83892314","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88278778","pert_iname":"BRD-K88278778","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K88278778","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83833383","pert_iname":"BRD-K83833383","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccncc2)CC[C@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K83833383","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87053028","pert_iname":"BRD-K87053028","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2nccs2)C=C[C@@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K87053028","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80715600","pert_iname":"BRD-K80715600","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)-c2cccc(F)c2)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-K80715600","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83842535","pert_iname":"BRD-K83842535","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@H](CO)O1","NameAliasMer":"BRD-K83842535","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84593875","pert_iname":"BRD-K84593875","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)CCN2CCCCC2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K84593875","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83832060","pert_iname":"BRD-K83832060","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)C2CC2)CC[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K83832060","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85513726","pert_iname":"BRD-K85513726","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)-c2cccnc2)O[C@@H]1CO","NameAliasMer":"BRD-K85513726","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83755051","pert_iname":"BRD-K83755051","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@H]1CO","NameAliasMer":"BRD-K83755051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83645749","pert_iname":"BRD-K83645749","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC2CC2)C=C[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K83645749","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81931105","pert_iname":"BRD-K81931105","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)C2CCCCC2)CC[C@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K81931105","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77101974","pert_iname":"BRD-K77101974","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO","NameAliasMer":"BRD-K77101974","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79072801","pert_iname":"BRD-K79072801","canonical_smiles":"CCCNC(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO","NameAliasMer":"BRD-K79072801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86805916","pert_iname":"BRD-K86805916","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)-c2ccccn2)CC[C@H]1NS(=O)(=O)c1cccc(Cl)c1","NameAliasMer":"BRD-K86805916","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77820762","pert_iname":"BRD-K77820762","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)Cc2ccncc2)CC[C@H]1NC(=O)Nc1cccc(F)c1","NameAliasMer":"BRD-K77820762","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79604175","pert_iname":"BRD-K79604175","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1","NameAliasMer":"BRD-K79604175","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86848211","pert_iname":"BRD-K86848211","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](CCNC(=O)Cc2ccccn2)O[C@H]1CO","NameAliasMer":"BRD-K86848211","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78297750","pert_iname":"BRD-K78297750","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)Cc2ccccn2)O[C@@H]1CO","NameAliasMer":"BRD-K78297750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77814566","pert_iname":"BRD-K77814566","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)Cc2ccccn2)O[C@H]1CO","NameAliasMer":"BRD-K77814566","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84170953","pert_iname":"BRD-K84170953","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccccc2F)O[C@H]1CO","NameAliasMer":"BRD-K84170953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78939372","pert_iname":"BRD-K78939372","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)-c2cccc(F)c2)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-K78939372","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77697841","pert_iname":"BRD-K77697841","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-K77697841","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83436911","pert_iname":"BRD-K83436911","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)-c2ccccc2F)CC[C@@H]1NC(=O)Cc1ccncc1","NameAliasMer":"BRD-K83436911","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88282877","pert_iname":"BRD-K88282877","canonical_smiles":"CC(C)NC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K88282877","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79555018","pert_iname":"BRD-K79555018","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)-c2ccccn2)CC[C@@H]1NS(=O)(=O)c1cccc(Cl)c1","NameAliasMer":"BRD-K79555018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85527716","pert_iname":"BRD-K85527716","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K85527716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80495774","pert_iname":"BRD-K80495774","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2nccs2)CC[C@@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K80495774","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84439371","pert_iname":"BRD-K84439371","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccccc2Cl)CC[C@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K84439371","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85235446","pert_iname":"BRD-K85235446","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K85235446","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86630280","pert_iname":"BRD-K86630280","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCN2CCCC2)C=C[C@@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K86630280","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81960205","pert_iname":"BRD-K81960205","canonical_smiles":"NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1","NameAliasMer":"BRD-K81960205","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85110576","pert_iname":"BRD-K85110576","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1","NameAliasMer":"BRD-K85110576","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88224221","pert_iname":"BRD-K88224221","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)CCN2CCCCC2)CC[C@@H]1NC(=O)Cc1cccnc1","NameAliasMer":"BRD-K88224221","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88472400","pert_iname":"BRD-K88472400","canonical_smiles":"C[C@H](NC(=O)C[C@H]1O[C@H](CO)[C@@H](NC(=O)c2cccnc2)C=C1)c1ccccc1","NameAliasMer":"BRD-K88472400","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80296876","pert_iname":"BRD-K80296876","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)C2CCCCC2)CC[C@@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1","NameAliasMer":"BRD-K80296876","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85907501","pert_iname":"BRD-K85907501","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)-c2cccnc2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K85907501","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78873216","pert_iname":"BRD-K78873216","canonical_smiles":"COC(=O)C[C@@H]1CC[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1","NameAliasMer":"BRD-K78873216","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81457218","pert_iname":"BRD-K81457218","canonical_smiles":"Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCn2cc(nn2)-c2ccc(F)cc2)O[C@H]1CO","NameAliasMer":"BRD-K81457218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79352289","pert_iname":"BRD-K79352289","canonical_smiles":"COc1cccc(c1)-c1cn(CC[C@@H]2CC[C@H](NC(=O)CN(C)C)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K79352289","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82477786","pert_iname":"BRD-K82477786","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO","NameAliasMer":"BRD-K82477786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88070218","pert_iname":"BRD-K88070218","canonical_smiles":"NCC[C@H]1CC[C@H](NC(=O)Cc2ccncc2)[C@H](CO)O1","NameAliasMer":"BRD-K88070218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82314391","pert_iname":"BRD-K82314391","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO","NameAliasMer":"BRD-K82314391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78311779","pert_iname":"BRD-K78311779","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)CCN2CCCCC2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K78311779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84988480","pert_iname":"BRD-K84988480","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2Cc3ccccc3C2)C=C[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K84988480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85168571","pert_iname":"BRD-K85168571","canonical_smiles":"COC(=O)C[C@@H]1O[C@H](CO)[C@@H](NS(=O)(=O)c2ccc(OC)cc2)C=C1","NameAliasMer":"BRD-K85168571","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82194980","pert_iname":"BRD-K82194980","canonical_smiles":"CC(C)NC(=O)N[C@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO","NameAliasMer":"BRD-K82194980","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82176364","pert_iname":"BRD-K82176364","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@@H]1CO","NameAliasMer":"BRD-K82176364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84706257","pert_iname":"BRD-K84706257","canonical_smiles":"COC(=O)C[C@@H]1CC[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1","NameAliasMer":"BRD-K84706257","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85546819","pert_iname":"BRD-K85546819","canonical_smiles":"COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)c1","NameAliasMer":"BRD-K85546819","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85641667","pert_iname":"BRD-K85641667","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2ccccc2F)CC[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K85641667","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87447060","pert_iname":"BRD-K87447060","canonical_smiles":"COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)c1","NameAliasMer":"BRD-K87447060","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82506716","pert_iname":"BRD-K82506716","canonical_smiles":"COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccncn3)O[C@H]2CO)c1","NameAliasMer":"BRD-K82506716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87161673","pert_iname":"BRD-K87161673","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccncc2)CC[C@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K87161673","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85887470","pert_iname":"BRD-K85887470","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@@H]1NC(=O)C1CCCCC1","NameAliasMer":"BRD-K85887470","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88583132","pert_iname":"BRD-K88583132","canonical_smiles":"C[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K88583132","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84178323","pert_iname":"BRD-K84178323","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K84178323","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78195641","pert_iname":"BRD-K78195641","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(Cc3ccccc3)nn2)CC[C@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K78195641","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78681155","pert_iname":"BRD-K78681155","canonical_smiles":"CCC(=O)N[C@@H]1CC[C@@H](CC(=O)NCC2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K78681155","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85474153","pert_iname":"BRD-K85474153","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1","NameAliasMer":"BRD-K85474153","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77004285","pert_iname":"BRD-K77004285","canonical_smiles":"OC[C@H]1O[C@@H](CC(O)=O)C=C[C@H]1NC(=O)Nc1ccccc1","NameAliasMer":"BRD-K77004285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87530935","pert_iname":"BRD-K87530935","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1","NameAliasMer":"BRD-K87530935","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83934572","pert_iname":"BRD-K83934572","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCN2CCCC2)C=C[C@@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K83934572","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82432417","pert_iname":"BRD-K82432417","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2nccs2)C=C[C@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K82432417","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78647367","pert_iname":"BRD-K78647367","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)CC[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K78647367","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87794979","pert_iname":"BRD-K87794979","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCOCC2)CC[C@@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K87794979","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77591784","pert_iname":"BRD-K77591784","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)-c2cccnc2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K77591784","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79730625","pert_iname":"BRD-K79730625","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCN2CCCC2)CC[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K79730625","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78439758","pert_iname":"BRD-K78439758","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)CC1CC1","NameAliasMer":"BRD-K78439758","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77399094","pert_iname":"BRD-K77399094","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)C2CC2)CC[C@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K77399094","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82082713","pert_iname":"BRD-K82082713","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccc2F)CC[C@@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K82082713","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88362336","pert_iname":"BRD-K88362336","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccncc2)C=C[C@@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K88362336","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82056353","pert_iname":"BRD-K82056353","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3cc(Cl)cc(Cl)c3)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K82056353","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88000297","pert_iname":"BRD-K88000297","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3cc(Cl)cc(Cl)c3)O[C@H]2CO)cc1","NameAliasMer":"BRD-K88000297","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87640319","pert_iname":"BRD-K87640319","canonical_smiles":"CCCc1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3Cl)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K87640319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86002795","pert_iname":"BRD-K86002795","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@H]1NC(=O)C1CCCCC1","NameAliasMer":"BRD-K86002795","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77173942","pert_iname":"BRD-K77173942","canonical_smiles":"NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1","NameAliasMer":"BRD-K77173942","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84478344","pert_iname":"BRD-K84478344","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)Nc2cc(F)ccc2F)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K84478344","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84423439","pert_iname":"BRD-K84423439","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Nc2cc(F)ccc2F)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K84423439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77139764","pert_iname":"BRD-K77139764","canonical_smiles":"CN(C)Cc1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccc(cc3)-c3ccccc3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K77139764","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80779045","pert_iname":"BRD-K80779045","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2ccc(F)cc2)O[C@@H]1CO","NameAliasMer":"BRD-K80779045","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94777797","pert_iname":"BRD-K94777797","canonical_smiles":"COC(=O)C[C@H]1O[C@H](CO)[C@H](NS(=O)(=O)c2ccc(OC)cc2)C=C1","NameAliasMer":"BRD-K94777797","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91905575","pert_iname":"BRD-K91905575","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@H](CO)[C@H](NS(=O)(=O)c2cccc(F)c2)C=C1)c1ccccc1","NameAliasMer":"BRD-K91905575","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97170716","pert_iname":"BRD-K97170716","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc3OCOc3c2)CC[C@@H]1NC(=O)Cc1cccnc1","NameAliasMer":"BRD-K97170716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91854399","pert_iname":"BRD-K91854399","canonical_smiles":"CCC(=O)N[C@@H]1CC[C@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K91854399","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96898856","pert_iname":"BRD-K96898856","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K96898856","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99581286","pert_iname":"BRD-K99581286","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@@H](CO)O1","NameAliasMer":"BRD-K99581286","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97067262","pert_iname":"BRD-K97067262","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2ccccc2)C=C[C@@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K97067262","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96779993","pert_iname":"BRD-K96779993","canonical_smiles":"COc1cccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)c1","NameAliasMer":"BRD-K96779993","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91018728","pert_iname":"BRD-K91018728","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCCC2)CC[C@@H]1NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K91018728","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91387865","pert_iname":"BRD-K91387865","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccc2)CC[C@H]1NC(=O)Nc1ccccc1F","NameAliasMer":"BRD-K91387865","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97263385","pert_iname":"BRD-K97263385","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)CC[C@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K97263385","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91726436","pert_iname":"BRD-K91726436","canonical_smiles":"OC[C@@H]1O[C@H](CC(O)=O)C=C[C@@H]1NC(=O)Nc1ccccc1","NameAliasMer":"BRD-K91726436","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96547094","pert_iname":"BRD-K96547094","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccc2F)C=C[C@@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K96547094","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99660943","pert_iname":"BRD-K99660943","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](CCn2cc(nn2)C(C)C)O[C@H]1CO","NameAliasMer":"BRD-K99660943","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88970431","pert_iname":"BRD-K88970431","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)C2CC2)CC[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K88970431","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K90138084","pert_iname":"BRD-K90138084","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)Nc1ccccc1F","NameAliasMer":"BRD-K90138084","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K96322674","pert_iname":"BRD-K96322674","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)CC[C@@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K96322674","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K99119142","pert_iname":"BRD-K99119142","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccncn2)O[C@@H]1CO","NameAliasMer":"BRD-K99119142","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91500340","pert_iname":"BRD-K91500340","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K91500340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98061177","pert_iname":"BRD-K98061177","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)c2cccnc2)C=C1)c1ccccc1","NameAliasMer":"BRD-K98061177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89935890","pert_iname":"BRD-K89935890","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@@H]1NC(=O)c1ccccc1","NameAliasMer":"BRD-K89935890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96218803","pert_iname":"BRD-K96218803","canonical_smiles":"CC(C)c1cn(CC[C@@H]2CC[C@@H](NC(=O)c3cccc(F)c3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K96218803","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K92246187","pert_iname":"BRD-K92246187","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K92246187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94452277","pert_iname":"BRD-K94452277","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)-c2cccnc2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K94452277","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91588908","pert_iname":"BRD-K91588908","canonical_smiles":"CC(C)NC(=O)N[C@@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO","NameAliasMer":"BRD-K91588908","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99172965","pert_iname":"BRD-K99172965","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K99172965","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92978173","pert_iname":"BRD-K92978173","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)CC[C@@H]1NC(=O)Cc1cccnc1","NameAliasMer":"BRD-K92978173","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99277076","pert_iname":"BRD-K99277076","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)CCN2CCCCC2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K99277076","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91506006","pert_iname":"BRD-K91506006","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K91506006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93483334","pert_iname":"BRD-K93483334","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCCN2CCOCC2)C=C[C@@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K93483334","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K88996418","pert_iname":"BRD-K88996418","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K88996418","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91043938","pert_iname":"BRD-K91043938","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccccc2F)O[C@H]1CO","NameAliasMer":"BRD-K91043938","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98545272","pert_iname":"BRD-K98545272","canonical_smiles":"CN(C)CC(=O)N[C@H]1C=C[C@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K98545272","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95877349","pert_iname":"BRD-K95877349","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)C2CC2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K95877349","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89932793","pert_iname":"BRD-K89932793","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)CCN2CCCCC2)CC[C@@H]1NC(=O)Cc1cccnc1","NameAliasMer":"BRD-K89932793","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89853033","pert_iname":"BRD-K89853033","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2cnccn2)CC[C@@H]1NC(=O)C1CCC1","NameAliasMer":"BRD-K89853033","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89744662","pert_iname":"BRD-K89744662","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCOCC2)CC[C@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K89744662","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94881465","pert_iname":"BRD-K94881465","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1O[C@H](CO)[C@H](NC(=O)c2cccnc2)C=C1)c1ccccc1","NameAliasMer":"BRD-K94881465","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92544320","pert_iname":"BRD-K92544320","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)Cc2ccccn2)O[C@@H]1CO","NameAliasMer":"BRD-K92544320","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98095706","pert_iname":"BRD-K98095706","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K98095706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99690279","pert_iname":"BRD-K99690279","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@H]1NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K99690279","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98444789","pert_iname":"BRD-K98444789","canonical_smiles":"C[C@H](NC(=O)C[C@H]1O[C@@H](CO)[C@H](NC(=O)c2cccnc2)C=C1)c1ccccc1","NameAliasMer":"BRD-K98444789","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90934902","pert_iname":"BRD-K90934902","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)C=C[C@@H]1NC(=O)C1CCC1","NameAliasMer":"BRD-K90934902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95359959","pert_iname":"BRD-K95359959","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1O[C@@H](CO)[C@@H](NC(=O)CN2CCOCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K95359959","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98639224","pert_iname":"BRD-K98639224","canonical_smiles":"OC[C@H]1O[C@@H](CC[C@@H]1NC(=O)c1ccccc1)CC(=O)Nc1ccc(cc1)-c1ccccc1","NameAliasMer":"BRD-K98639224","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98876398","pert_iname":"BRD-K98876398","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K98876398","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90918886","pert_iname":"BRD-K90918886","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO","NameAliasMer":"BRD-K90918886","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89701103","pert_iname":"BRD-K89701103","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)-c2ccccc2F)CC[C@@H]1NC(=O)Nc1ccc(Cl)cc1","NameAliasMer":"BRD-K89701103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99125195","pert_iname":"BRD-K99125195","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Cc2ccccn2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K99125195","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97371424","pert_iname":"BRD-K97371424","canonical_smiles":"CC(C)c1cn(CC[C@H]2CC[C@@H](NC(=O)c3cccc(F)c3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K97371424","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91577886","pert_iname":"BRD-K91577886","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCC2CC2)O[C@H]1CO","NameAliasMer":"BRD-K91577886","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92291448","pert_iname":"BRD-K92291448","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccncn2)O[C@H]1CO","NameAliasMer":"BRD-K92291448","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88720906","pert_iname":"BRD-K88720906","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NCC2CC2)O[C@H]1CO","NameAliasMer":"BRD-K88720906","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93283197","pert_iname":"BRD-K93283197","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)C2CC2)CC[C@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K93283197","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99410476","pert_iname":"BRD-K99410476","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@H]1NC(=O)NC1CCCCC1","NameAliasMer":"BRD-K99410476","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97359891","pert_iname":"BRD-K97359891","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2nccs2)C=C[C@@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K97359891","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97257286","pert_iname":"BRD-K97257286","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@@H]1NC(=O)NC1CCCCC1","NameAliasMer":"BRD-K97257286","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96979108","pert_iname":"BRD-K96979108","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)Nc2cc(F)ccc2F)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K96979108","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93210276","pert_iname":"BRD-K93210276","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)C2CCCCC2)CC[C@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K93210276","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91397206","pert_iname":"BRD-K91397206","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCCCC2)C=C[C@@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K91397206","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98976117","pert_iname":"BRD-K98976117","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@@H]1CO","NameAliasMer":"BRD-K98976117","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93148720","pert_iname":"BRD-K93148720","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCCN2CCOCC2)C=C[C@@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K93148720","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98953112","pert_iname":"BRD-K98953112","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCC2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K98953112","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92927161","pert_iname":"BRD-K92927161","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2CC[C@H](NC(=O)c3cccc(F)c3)[C@@H](CO)O2)cc1","NameAliasMer":"BRD-K92927161","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98944347","pert_iname":"BRD-K98944347","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO","NameAliasMer":"BRD-K98944347","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89638177","pert_iname":"BRD-K89638177","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCCCC2)C=C[C@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K89638177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90901488","pert_iname":"BRD-K90901488","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)-c2ccccc2F)CC[C@H]1NC(=O)Nc1ccc(Cl)cc1","NameAliasMer":"BRD-K90901488","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93488589","pert_iname":"BRD-K93488589","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCCCC2)C=C[C@@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K93488589","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91876603","pert_iname":"BRD-K91876603","canonical_smiles":"CN(C)CC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCCN2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K91876603","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96101240","pert_iname":"BRD-K96101240","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO","NameAliasMer":"BRD-K96101240","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99859971","pert_iname":"BRD-K99859971","canonical_smiles":"CN(C)CC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCN2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K99859971","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89515752","pert_iname":"BRD-K89515752","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCC2CC2)O[C@H]1CO","NameAliasMer":"BRD-K89515752","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90808566","pert_iname":"BRD-K90808566","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2ccc(F)cc2)CC[C@H]1NS(=O)(=O)c1ccccc1F","NameAliasMer":"BRD-K90808566","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98578493","pert_iname":"BRD-K98578493","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NC2CCCCC2)C=C[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K98578493","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89402302","pert_iname":"BRD-K89402302","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2nccs2)C=C[C@@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K89402302","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89376872","pert_iname":"BRD-K89376872","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@@H]1NC(=O)NC1CCCCC1","NameAliasMer":"BRD-K89376872","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98169006","pert_iname":"BRD-K98169006","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2Cl)CC[C@@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K98169006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92812209","pert_iname":"BRD-K92812209","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@@H]1NS(=O)(=O)c1ccccc1Cl","NameAliasMer":"BRD-K92812209","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98637033","pert_iname":"BRD-K98637033","canonical_smiles":"COCC(=O)N[C@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K98637033","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98432726","pert_iname":"BRD-K98432726","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@H]1CO","NameAliasMer":"BRD-K98432726","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96438475","pert_iname":"BRD-K96438475","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K96438475","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K50216176","pert_iname":"BRD-K50216176","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCOCC2)C=C[C@@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K50216176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98355012","pert_iname":"BRD-K98355012","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)CC[C@@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K98355012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97395479","pert_iname":"BRD-K97395479","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@@H](NC(=O)c2cccnc2)C=C1)c1ccccc1","NameAliasMer":"BRD-K97395479","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K96575636","pert_iname":"BRD-K96575636","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCn2cc(nn2)-c2cccnc2)O[C@@H]1CO","NameAliasMer":"BRD-K96575636","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95148987","pert_iname":"BRD-K95148987","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)C=C[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K95148987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94647035","pert_iname":"BRD-K94647035","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K94647035","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99764436","pert_iname":"BRD-K99764436","canonical_smiles":"CCCc1cn(CC[C@H]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K99764436","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90693562","pert_iname":"BRD-K90693562","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2nccs2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K90693562","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91620436","pert_iname":"BRD-K91620436","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2ccccc2)CC[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K91620436","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89333198","pert_iname":"BRD-K89333198","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)Nc2cccc(Cl)c2)[C@@H](CO)O1","NameAliasMer":"BRD-K89333198","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90686530","pert_iname":"BRD-K90686530","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CCn2cc(nn2)-c2ccccc2OC)O[C@H]1CO","NameAliasMer":"BRD-K90686530","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94637240","pert_iname":"BRD-K94637240","canonical_smiles":"CCS(=O)(=O)NCC[C@@H]1CC[C@H](NC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H](CO)O1","NameAliasMer":"BRD-K94637240","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95927760","pert_iname":"BRD-K95927760","canonical_smiles":"C[C@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K95927760","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11687039","pert_iname":"BRD-K11687039","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2F)CC[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K11687039","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94518115","pert_iname":"BRD-K94518115","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2nccs2)C=C[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K94518115","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15250089","pert_iname":"BRD-K15250089","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K15250089","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94489736","pert_iname":"BRD-K94489736","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)c2cccnc2)C=C1)c1ccccc1","NameAliasMer":"BRD-K94489736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97721960","pert_iname":"BRD-K97721960","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO","NameAliasMer":"BRD-K97721960","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94489270","pert_iname":"BRD-K94489270","canonical_smiles":"C[C@H](NC(=O)C[C@H]1O[C@@H](CO)[C@@H](NC(=O)CN2CCOCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K94489270","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40389799","pert_iname":"BRD-K40389799","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)-c2ccccn2)CC[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K40389799","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45303727","pert_iname":"BRD-K45303727","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1O[C@@H](CO)[C@@H](NS(=O)(=O)c2cccc(F)c2)C=C1)c1ccccc1","NameAliasMer":"BRD-K45303727","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93774122","pert_iname":"BRD-K93774122","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccccc2)CC[C@@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K93774122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13274297","pert_iname":"BRD-K13274297","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2cnccn2)CC[C@@H]1NC(=O)C1CCC1","NameAliasMer":"BRD-K13274297","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34513690","pert_iname":"BRD-K34513690","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)-c2ccccn2)CC[C@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K34513690","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94440323","pert_iname":"BRD-K94440323","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)CCN2CCCCC2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K94440323","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90649428","pert_iname":"BRD-K90649428","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@H]1NS(=O)(=O)c1ccccc1Cl","NameAliasMer":"BRD-K90649428","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99380757","pert_iname":"BRD-K99380757","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)-c2cccc(F)c2)CC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-K99380757","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89328601","pert_iname":"BRD-K89328601","canonical_smiles":"CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H](CO)O1","NameAliasMer":"BRD-K89328601","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99847716","pert_iname":"BRD-K99847716","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2)CC[C@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K99847716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99644502","pert_iname":"BRD-K99644502","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K99644502","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97798118","pert_iname":"BRD-K97798118","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K97798118","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90571714","pert_iname":"BRD-K90571714","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)-c2ccccn2)CC[C@@H]1NS(=O)(=O)c1cccc(Cl)c1","NameAliasMer":"BRD-K90571714","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96663576","pert_iname":"BRD-K96663576","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@@H](NC(=O)CN2CCOCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K96663576","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91998226","pert_iname":"BRD-K91998226","canonical_smiles":"CC(C)NC(=O)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@H](CO)O1","NameAliasMer":"BRD-K91998226","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97576000","pert_iname":"BRD-K97576000","canonical_smiles":"CCCc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K97576000","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64349988","pert_iname":"BRD-K64349988","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO","NameAliasMer":"BRD-K64349988","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79221878","pert_iname":"BRD-K79221878","canonical_smiles":"CCS(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K79221878","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94062017","pert_iname":"BRD-K94062017","canonical_smiles":"C[C@H](NC(=O)C[C@H]1O[C@@H](CO)[C@@H](NS(=O)(=O)c2cccc(F)c2)C=C1)c1ccccc1","NameAliasMer":"BRD-K94062017","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99939085","pert_iname":"BRD-K99939085","canonical_smiles":"CN(C)CC(=O)N[C@H]1C=C[C@H](CC(=O)NCCN2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K99939085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93697231","pert_iname":"BRD-K93697231","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCCN2CCOCC2)C=C[C@@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K93697231","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99873441","pert_iname":"BRD-K99873441","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)-c2ccccc2F)CC[C@H]1NC(=O)Nc1ccc(Cl)cc1","NameAliasMer":"BRD-K99873441","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95323025","pert_iname":"BRD-K95323025","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)CCN3CCCCC3)O[C@H]2CO)cc1","NameAliasMer":"BRD-K95323025","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92479346","pert_iname":"BRD-K92479346","canonical_smiles":"COc1cccc(c1)-c1cn(CC[C@@H]2CC[C@@H](NC(=O)CN(C)C)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K92479346","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98704738","pert_iname":"BRD-K98704738","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccncc2)O[C@@H]1CO","NameAliasMer":"BRD-K98704738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92457070","pert_iname":"BRD-K92457070","canonical_smiles":"CCCNC(=O)N[C@H]1CC[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO","NameAliasMer":"BRD-K92457070","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95822658","pert_iname":"BRD-K95822658","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNS(=O)(=O)c3ccccc3F)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K95822658","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89108431","pert_iname":"BRD-K89108431","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2nccs2)CC[C@@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K89108431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97805186","pert_iname":"BRD-K97805186","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO","NameAliasMer":"BRD-K97805186","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89320330","pert_iname":"BRD-K89320330","canonical_smiles":"CC(C)NC(=O)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1","NameAliasMer":"BRD-K89320330","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97348029","pert_iname":"BRD-K97348029","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(nn3)-c3ccccn3)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K97348029","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98465548","pert_iname":"BRD-K98465548","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccc2F)CC[C@@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K98465548","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92503225","pert_iname":"BRD-K92503225","canonical_smiles":"NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1","NameAliasMer":"BRD-K92503225","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98891210","pert_iname":"BRD-K98891210","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K98891210","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97939219","pert_iname":"BRD-K97939219","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)C=C[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K97939219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96254487","pert_iname":"BRD-K96254487","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2CC[C@@H](NC(=O)Nc3ccc4OCOc4c3)[C@H](CO)O2)cc1","NameAliasMer":"BRD-K96254487","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98513899","pert_iname":"BRD-K98513899","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCOCC2)C=C[C@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K98513899","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95768123","pert_iname":"BRD-K95768123","canonical_smiles":"COCC(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K95768123","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95666495","pert_iname":"BRD-K95666495","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCc2ccccc2)CC[C@@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K95666495","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94728263","pert_iname":"BRD-K94728263","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNC(=O)c3cc(Cl)cc(Cl)c3)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K94728263","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95410891","pert_iname":"BRD-K95410891","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H](NC(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](CO)O1","NameAliasMer":"BRD-K95410891","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99827210","pert_iname":"BRD-K99827210","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)-c2ccccc2F)CC[C@H]1NC(=O)Cc1ccncc1","NameAliasMer":"BRD-K99827210","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91239327","pert_iname":"BRD-K91239327","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2CCCCC2)CC[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K91239327","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95192796","pert_iname":"BRD-K95192796","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)CC[C@@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K95192796","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90962922","pert_iname":"BRD-K90962922","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K90962922","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95018971","pert_iname":"BRD-K95018971","canonical_smiles":"NCC[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1","NameAliasMer":"BRD-K95018971","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94962273","pert_iname":"BRD-K94962273","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K94962273","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95338817","pert_iname":"BRD-K95338817","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2CC[C@H](NC(=O)CN(C)C)[C@@H](CO)O2)cc1","NameAliasMer":"BRD-K95338817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92011556","pert_iname":"BRD-K92011556","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)C2CCOCC2)CC[C@@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K92011556","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91980109","pert_iname":"BRD-K91980109","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K91980109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89116076","pert_iname":"BRD-K89116076","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@H]1NS(=O)(=O)c1ccccc1Cl","NameAliasMer":"BRD-K89116076","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98140933","pert_iname":"BRD-K98140933","canonical_smiles":"CC(C)c1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K98140933","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K97224540","pert_iname":"BRD-K97224540","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K97224540","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47501804","pert_iname":"BRD-K47501804","canonical_smiles":"CCCNC(=O)N1[C@@H](CO)[C@H]([C@H]1C#N)c1ccc(cc1)-c1ccc(cc1)C(=O)N(C)C","NameAliasMer":"BRD-K47501804","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90004018","pert_iname":"BRD-K90004018","canonical_smiles":"CN(C)C(=O)c1ccc(cc1)-c1ccc(cc1)[C@@H]1[C@@H](CO)N([C@@H]1C#N)C(=O)C1CCC1","NameAliasMer":"BRD-K90004018","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K21535473","pert_iname":"BRD-K21535473","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K21535473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39237487","pert_iname":"BRD-K39237487","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K39237487","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16330310","pert_iname":"BRD-K16330310","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(F)c2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K16330310","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13844473","pert_iname":"BRD-K13844473","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K13844473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05635176","pert_iname":"BRD-K05635176","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K05635176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06403738","pert_iname":"BRD-K06403738","canonical_smiles":"CCS(=O)(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K06403738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00137579","pert_iname":"BRD-K00137579","canonical_smiles":"COc1ccccc1NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K00137579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05474024","pert_iname":"BRD-K05474024","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K05474024","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09523238","pert_iname":"BRD-K09523238","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K09523238","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32282076","pert_iname":"BRD-K32282076","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K32282076","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23051691","pert_iname":"BRD-K23051691","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(cc2)C#N)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K23051691","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05123945","pert_iname":"BRD-K05123945","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C)c2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K05123945","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13275816","pert_iname":"BRD-K13275816","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K13275816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35517098","pert_iname":"BRD-K35517098","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K35517098","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17858048","pert_iname":"BRD-K17858048","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K17858048","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35108166","pert_iname":"BRD-K35108166","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Oc2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K35108166","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04559718","pert_iname":"BRD-K04559718","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc(F)c2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K04559718","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28467941","pert_iname":"BRD-K28467941","canonical_smiles":"COc1ccccc1NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K28467941","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14268329","pert_iname":"BRD-K14268329","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K14268329","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37722313","pert_iname":"BRD-K37722313","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc(F)c2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K37722313","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24070365","pert_iname":"BRD-K24070365","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(O)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K24070365","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09168812","pert_iname":"BRD-K09168812","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K09168812","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34541722","pert_iname":"BRD-K34541722","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(F)c2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K34541722","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34519313","pert_iname":"BRD-K34519313","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(O)=O)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K34519313","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13559806","pert_iname":"BRD-K13559806","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K13559806","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23162004","pert_iname":"BRD-K23162004","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K23162004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15259307","pert_iname":"BRD-K15259307","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(O)=O)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K15259307","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19100834","pert_iname":"BRD-K19100834","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K19100834","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14671808","pert_iname":"BRD-K14671808","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2C)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K14671808","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20348534","pert_iname":"BRD-K20348534","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)C#N)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K20348534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19693607","pert_iname":"BRD-K19693607","canonical_smiles":"CC(C)[C@@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K19693607","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26024910","pert_iname":"BRD-K26024910","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K26024910","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02206127","pert_iname":"BRD-K02206127","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K02206127","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28139946","pert_iname":"BRD-K28139946","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(F)cc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K28139946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29662589","pert_iname":"BRD-K29662589","canonical_smiles":"COC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K29662589","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08075712","pert_iname":"BRD-K08075712","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(F)cc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K08075712","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30821056","pert_iname":"BRD-K30821056","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K30821056","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34110797","pert_iname":"BRD-K34110797","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K34110797","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15434241","pert_iname":"BRD-K15434241","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C)c2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K15434241","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15803157","pert_iname":"BRD-K15803157","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K15803157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26612358","pert_iname":"BRD-K26612358","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K26612358","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23405293","pert_iname":"BRD-K23405293","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Oc2ccc(C)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K23405293","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33453127","pert_iname":"BRD-K33453127","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K33453127","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33371292","pert_iname":"BRD-K33371292","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(C)c2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K33371292","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13673722","pert_iname":"BRD-K13673722","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2ccc(C)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K13673722","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13352537","pert_iname":"BRD-K13352537","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K13352537","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00423214","pert_iname":"BRD-K00423214","canonical_smiles":"CC(C)[C@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K00423214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37637965","pert_iname":"BRD-K37637965","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C)c2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K37637965","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06772291","pert_iname":"BRD-K06772291","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K06772291","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23533429","pert_iname":"BRD-K23533429","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K23533429","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27028848","pert_iname":"BRD-K27028848","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(cc2)C#N)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K27028848","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37527074","pert_iname":"BRD-K37527074","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K37527074","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19579217","pert_iname":"BRD-K19579217","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(O)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K19579217","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17185909","pert_iname":"BRD-K17185909","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Oc2ccc(C)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K17185909","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15768601","pert_iname":"BRD-K15768601","canonical_smiles":"CC(C)[C@@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K15768601","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29898553","pert_iname":"BRD-K29898553","canonical_smiles":"CCOC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K29898553","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20072174","pert_iname":"BRD-K20072174","canonical_smiles":"CCOC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K20072174","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06685815","pert_iname":"BRD-K06685815","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K06685815","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04366109","pert_iname":"BRD-K04366109","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K04366109","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K28391526","pert_iname":"BRD-K28391526","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K28391526","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32595757","pert_iname":"BRD-K32595757","canonical_smiles":"CC(C)[C@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K32595757","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02392990","pert_iname":"BRD-K02392990","canonical_smiles":"COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K02392990","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01367715","pert_iname":"BRD-K01367715","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K01367715","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K06873288","pert_iname":"BRD-K06873288","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(O)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K06873288","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50941200","pert_iname":"BRD-K50941200","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K50941200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44042747","pert_iname":"BRD-K44042747","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(cc2)C#N)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K44042747","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48541282","pert_iname":"BRD-K48541282","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K48541282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50114736","pert_iname":"BRD-K50114736","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K50114736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39390441","pert_iname":"BRD-K39390441","canonical_smiles":"CCOC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K39390441","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41324679","pert_iname":"BRD-K41324679","canonical_smiles":"CC(C)[C@@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K41324679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56234278","pert_iname":"BRD-K56234278","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(C)=O)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K56234278","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49577636","pert_iname":"BRD-K49577636","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K49577636","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67022703","pert_iname":"BRD-K67022703","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K67022703","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54862370","pert_iname":"BRD-K54862370","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C)c2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K54862370","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69698801","pert_iname":"BRD-K69698801","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCc3ccccc3-c3c(C(=O)N(C[C@H]2C)[C@@H](C)CO)n(C)c2ccccc32)cc1","NameAliasMer":"BRD-K69698801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72255851","pert_iname":"BRD-K72255851","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c3c(C(=O)N(C[C@H]2C)[C@@H](C)CO)n(C)c2ccccc32)cc1","NameAliasMer":"BRD-K72255851","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47804666","pert_iname":"BRD-K47804666","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K47804666","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70886325","pert_iname":"BRD-K70886325","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K70886325","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41603100","pert_iname":"BRD-K41603100","canonical_smiles":"COc1ccccc1NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K41603100","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72156149","pert_iname":"BRD-K72156149","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K72156149","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66605600","pert_iname":"BRD-K66605600","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(O)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K66605600","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48519079","pert_iname":"BRD-K48519079","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K48519079","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50177531","pert_iname":"BRD-K50177531","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K50177531","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58735963","pert_iname":"BRD-K58735963","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Oc2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K58735963","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54861624","pert_iname":"BRD-K54861624","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(cc2)C#N)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K54861624","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66179451","pert_iname":"BRD-K66179451","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K66179451","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51843685","pert_iname":"BRD-K51843685","canonical_smiles":"CCOC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K51843685","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70941721","pert_iname":"BRD-K70941721","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K70941721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52859120","pert_iname":"BRD-K52859120","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K52859120","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46400317","pert_iname":"BRD-K46400317","canonical_smiles":"CC(C)[C@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K46400317","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69175109","pert_iname":"BRD-K69175109","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K69175109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69048559","pert_iname":"BRD-K69048559","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccccc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K69048559","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45811188","pert_iname":"BRD-K45811188","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K45811188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46985581","pert_iname":"BRD-K46985581","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K46985581","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68492420","pert_iname":"BRD-K68492420","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K68492420","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45134469","pert_iname":"BRD-K45134469","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K45134469","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47951404","pert_iname":"BRD-K47951404","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K47951404","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46001734","pert_iname":"BRD-K46001734","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K46001734","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60834597","pert_iname":"BRD-K60834597","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(C)c2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K60834597","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48056188","pert_iname":"BRD-K48056188","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K48056188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62659610","pert_iname":"BRD-K62659610","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccccc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K62659610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65183353","pert_iname":"BRD-K65183353","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccc(C)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K65183353","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61033092","pert_iname":"BRD-K61033092","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)C#N)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K61033092","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44696459","pert_iname":"BRD-K44696459","canonical_smiles":"COc1ccccc1NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K44696459","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42232544","pert_iname":"BRD-K42232544","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K42232544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68433511","pert_iname":"BRD-K68433511","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(C)=O)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K68433511","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40733000","pert_iname":"BRD-K40733000","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K40733000","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44814060","pert_iname":"BRD-K44814060","canonical_smiles":"COC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K44814060","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47618355","pert_iname":"BRD-K47618355","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCc3ccccc3-c3c(C(=O)N(C[C@H]2C)[C@H](C)CO)n(C)c2ccccc32)cc1","NameAliasMer":"BRD-K47618355","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48372955","pert_iname":"BRD-K48372955","canonical_smiles":"COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K48372955","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39613696","pert_iname":"BRD-K39613696","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(F)cc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K39613696","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54879095","pert_iname":"BRD-K54879095","canonical_smiles":"CC(C)[C@@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K54879095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42506600","pert_iname":"BRD-K42506600","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(F)cc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K42506600","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56022813","pert_iname":"BRD-K56022813","canonical_smiles":"CC(C)[C@@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K56022813","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44984558","pert_iname":"BRD-K44984558","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K44984558","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K45380779","pert_iname":"BRD-K45380779","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C)c2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K45380779","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K58534227","pert_iname":"BRD-K58534227","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K58534227","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39936803","pert_iname":"BRD-K39936803","canonical_smiles":"CCS(=O)(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K39936803","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63545954","pert_iname":"BRD-K63545954","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K63545954","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67096634","pert_iname":"BRD-K67096634","canonical_smiles":"COC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K67096634","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60543885","pert_iname":"BRD-K60543885","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc(F)c2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K60543885","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64763786","pert_iname":"BRD-K64763786","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K64763786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50240676","pert_iname":"BRD-K50240676","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K50240676","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40306365","pert_iname":"BRD-K40306365","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K40306365","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52285987","pert_iname":"BRD-K52285987","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K52285987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72709319","pert_iname":"BRD-K72709319","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K72709319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60069399","pert_iname":"BRD-K60069399","canonical_smiles":"CCOC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K60069399","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28472865","pert_iname":"BRD-K28472865","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccncc3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K28472865","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28165728","pert_iname":"BRD-K28165728","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K28165728","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28122619","pert_iname":"BRD-K28122619","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccc1F","NameAliasMer":"BRD-K28122619","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32722078","pert_iname":"BRD-K32722078","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K32722078","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28305165","pert_iname":"BRD-K28305165","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@@H]1C","NameAliasMer":"BRD-K28305165","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22661969","pert_iname":"BRD-K22661969","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)CC1CC1","NameAliasMer":"BRD-K22661969","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28107038","pert_iname":"BRD-K28107038","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3nccs3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K28107038","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32319151","pert_iname":"BRD-K32319151","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C2=O)OC)C(=O)CC2CC2)c1","NameAliasMer":"BRD-K32319151","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23442578","pert_iname":"BRD-K23442578","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K23442578","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31081052","pert_iname":"BRD-K31081052","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C2=O)OC)C(=O)Cc2ccccn2)c1","NameAliasMer":"BRD-K31081052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26435104","pert_iname":"BRD-K26435104","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K26435104","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31377965","pert_iname":"BRD-K31377965","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K31377965","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31407552","pert_iname":"BRD-K31407552","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K31407552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28108927","pert_iname":"BRD-K28108927","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K28108927","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30214140","pert_iname":"BRD-K30214140","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K30214140","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30065842","pert_iname":"BRD-K30065842","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3cncnc3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K30065842","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22606370","pert_iname":"BRD-K22606370","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(OC)cc3)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K22606370","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32018176","pert_iname":"BRD-K32018176","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K32018176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31354456","pert_iname":"BRD-K31354456","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(CCc3ccccc3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K31354456","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24946605","pert_iname":"BRD-K24946605","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(CCc3ccccc3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K24946605","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32043305","pert_iname":"BRD-K32043305","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)Cc2ccccn2)c1","NameAliasMer":"BRD-K32043305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26734305","pert_iname":"BRD-K26734305","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccccc3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K26734305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26863838","pert_iname":"BRD-K26863838","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K26863838","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27991961","pert_iname":"BRD-K27991961","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@H]1C","NameAliasMer":"BRD-K27991961","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32208085","pert_iname":"BRD-K32208085","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)CC1CC1","NameAliasMer":"BRD-K32208085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27356753","pert_iname":"BRD-K27356753","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(CCC(F)(F)F)C[C@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K27356753","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27971671","pert_iname":"BRD-K27971671","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K27971671","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27384243","pert_iname":"BRD-K27384243","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K27384243","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32259584","pert_iname":"BRD-K32259584","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K32259584","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31896531","pert_iname":"BRD-K31896531","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K31896531","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30025024","pert_iname":"BRD-K30025024","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)CN1CCOCC1","NameAliasMer":"BRD-K30025024","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24226959","pert_iname":"BRD-K24226959","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1cccc(F)c1","NameAliasMer":"BRD-K24226959","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22679163","pert_iname":"BRD-K22679163","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K22679163","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26402831","pert_iname":"BRD-K26402831","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K26402831","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31851055","pert_iname":"BRD-K31851055","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3OC)cc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K31851055","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27236794","pert_iname":"BRD-K27236794","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)C2CCCC2)c1","NameAliasMer":"BRD-K27236794","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23241743","pert_iname":"BRD-K23241743","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K23241743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30145193","pert_iname":"BRD-K30145193","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)C2CCCC2)c1","NameAliasMer":"BRD-K30145193","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31325635","pert_iname":"BRD-K31325635","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(C)=O","NameAliasMer":"BRD-K31325635","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26314798","pert_iname":"BRD-K26314798","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2cnccn2)c1","NameAliasMer":"BRD-K26314798","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23543737","pert_iname":"BRD-K23543737","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K23543737","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22800340","pert_iname":"BRD-K22800340","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2cnccn2)c1","NameAliasMer":"BRD-K22800340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22725588","pert_iname":"BRD-K22725588","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2cnccn2)c1","NameAliasMer":"BRD-K22725588","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25013674","pert_iname":"BRD-K25013674","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(CC3CCCC3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K25013674","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26423054","pert_iname":"BRD-K26423054","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)C1CCOCC1","NameAliasMer":"BRD-K26423054","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29077209","pert_iname":"BRD-K29077209","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1cnccn1","NameAliasMer":"BRD-K29077209","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27754030","pert_iname":"BRD-K27754030","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(CC3CCCC3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K27754030","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22591777","pert_iname":"BRD-K22591777","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K22591777","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K25081075","pert_iname":"BRD-K25081075","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)c1ccccn1","NameAliasMer":"BRD-K25081075","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22970494","pert_iname":"BRD-K22970494","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K22970494","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30655307","pert_iname":"BRD-K30655307","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K30655307","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24614157","pert_iname":"BRD-K24614157","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C","NameAliasMer":"BRD-K24614157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22584556","pert_iname":"BRD-K22584556","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K22584556","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23975481","pert_iname":"BRD-K23975481","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C","NameAliasMer":"BRD-K23975481","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29298614","pert_iname":"BRD-K29298614","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K29298614","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30962012","pert_iname":"BRD-K30962012","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1cnccn1","NameAliasMer":"BRD-K30962012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27458941","pert_iname":"BRD-K27458941","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)Nc1c(C)noc1C","NameAliasMer":"BRD-K27458941","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32535831","pert_iname":"BRD-K32535831","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K32535831","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27172015","pert_iname":"BRD-K27172015","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K27172015","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26026745","pert_iname":"BRD-K26026745","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(Cc2ccncc2)C[C@@H]1C","NameAliasMer":"BRD-K26026745","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25176380","pert_iname":"BRD-K25176380","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K25176380","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27331198","pert_iname":"BRD-K27331198","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C","NameAliasMer":"BRD-K27331198","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28803288","pert_iname":"BRD-K28803288","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C","NameAliasMer":"BRD-K28803288","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32522654","pert_iname":"BRD-K32522654","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C","NameAliasMer":"BRD-K32522654","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29328556","pert_iname":"BRD-K29328556","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K29328556","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23204256","pert_iname":"BRD-K23204256","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1cnccn1","NameAliasMer":"BRD-K23204256","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27618188","pert_iname":"BRD-K27618188","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@@H](C)N(Cc2ccc(OC)cc2)C[C@H]1C","NameAliasMer":"BRD-K27618188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22874335","pert_iname":"BRD-K22874335","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C","NameAliasMer":"BRD-K22874335","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31834149","pert_iname":"BRD-K31834149","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K31834149","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27111500","pert_iname":"BRD-K27111500","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K27111500","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22974051","pert_iname":"BRD-K22974051","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C","NameAliasMer":"BRD-K22974051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30792491","pert_iname":"BRD-K30792491","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C","NameAliasMer":"BRD-K30792491","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27597444","pert_iname":"BRD-K27597444","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@@H]1C","NameAliasMer":"BRD-K27597444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24206299","pert_iname":"BRD-K24206299","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccc3F)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K24206299","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24877937","pert_iname":"BRD-K24877937","canonical_smiles":"CO[C@@H]1[C@H](C)CN(CC2CC2)[C@H](C)COc2cc(ccc2C(=O)N(C)C1)NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K24877937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22471908","pert_iname":"BRD-K22471908","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(C)=O","NameAliasMer":"BRD-K22471908","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26063034","pert_iname":"BRD-K26063034","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K26063034","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26272845","pert_iname":"BRD-K26272845","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)C1CCCCC1","NameAliasMer":"BRD-K26272845","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28820796","pert_iname":"BRD-K28820796","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)C1CCCCC1","NameAliasMer":"BRD-K28820796","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25103635","pert_iname":"BRD-K25103635","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)Cc1cccnc1","NameAliasMer":"BRD-K25103635","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30581008","pert_iname":"BRD-K30581008","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@H](C)N(CC3CCOCC3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K30581008","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25649596","pert_iname":"BRD-K25649596","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)c2ccccc2F)c1","NameAliasMer":"BRD-K25649596","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32485819","pert_iname":"BRD-K32485819","canonical_smiles":"CCCNC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccccc3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K32485819","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25710391","pert_iname":"BRD-K25710391","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3OC)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K25710391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28455914","pert_iname":"BRD-K28455914","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccc(F)cc2)C[C@H]1C","NameAliasMer":"BRD-K28455914","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25642189","pert_iname":"BRD-K25642189","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccc3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K25642189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31460017","pert_iname":"BRD-K31460017","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C","NameAliasMer":"BRD-K31460017","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30674442","pert_iname":"BRD-K30674442","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K30674442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30795375","pert_iname":"BRD-K30795375","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K30795375","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24494475","pert_iname":"BRD-K24494475","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(Cc3nccs3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K24494475","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24178822","pert_iname":"BRD-K24178822","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C","NameAliasMer":"BRD-K24178822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27335290","pert_iname":"BRD-K27335290","canonical_smiles":"CCCNC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K27335290","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30615964","pert_iname":"BRD-K30615964","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C","NameAliasMer":"BRD-K30615964","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25039453","pert_iname":"BRD-K25039453","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K25039453","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24549321","pert_iname":"BRD-K24549321","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@@H](C)N(CC3CCOCC3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K24549321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30491662","pert_iname":"BRD-K30491662","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(OC)c3)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K30491662","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25559116","pert_iname":"BRD-K25559116","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K25559116","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23617623","pert_iname":"BRD-K23617623","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K23617623","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30738175","pert_iname":"BRD-K30738175","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K30738175","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32439647","pert_iname":"BRD-K32439647","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C","NameAliasMer":"BRD-K32439647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26163290","pert_iname":"BRD-K26163290","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K26163290","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25165359","pert_iname":"BRD-K25165359","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K25165359","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32434600","pert_iname":"BRD-K32434600","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CCOCC1","NameAliasMer":"BRD-K32434600","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25147028","pert_iname":"BRD-K25147028","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)NC(C)C","NameAliasMer":"BRD-K25147028","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29903367","pert_iname":"BRD-K29903367","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)COC","NameAliasMer":"BRD-K29903367","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23664196","pert_iname":"BRD-K23664196","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K23664196","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31721388","pert_iname":"BRD-K31721388","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)CN(C)C","NameAliasMer":"BRD-K31721388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26941844","pert_iname":"BRD-K26941844","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K26941844","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27372445","pert_iname":"BRD-K27372445","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)CN(C)C","NameAliasMer":"BRD-K27372445","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27945483","pert_iname":"BRD-K27945483","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K27945483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26156776","pert_iname":"BRD-K26156776","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K26156776","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28720546","pert_iname":"BRD-K28720546","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K28720546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27302831","pert_iname":"BRD-K27302831","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K27302831","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25236390","pert_iname":"BRD-K25236390","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K25236390","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28354175","pert_iname":"BRD-K28354175","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CC1CC1","NameAliasMer":"BRD-K28354175","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K24039194","pert_iname":"BRD-K24039194","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K24039194","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K29543978","pert_iname":"BRD-K29543978","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K29543978","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30418433","pert_iname":"BRD-K30418433","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K30418433","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26809097","pert_iname":"BRD-K26809097","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K26809097","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K22988729","pert_iname":"BRD-K22988729","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccc3F)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K22988729","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22380421","pert_iname":"BRD-K22380421","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K22380421","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30264389","pert_iname":"BRD-K30264389","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K30264389","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31602570","pert_iname":"BRD-K31602570","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C","NameAliasMer":"BRD-K31602570","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25045770","pert_iname":"BRD-K25045770","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C","NameAliasMer":"BRD-K25045770","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29838935","pert_iname":"BRD-K29838935","canonical_smiles":"CCCNC(=O)Nc1ccc2c(OC[C@H](C)N(CC3CCCC3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K29838935","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23956364","pert_iname":"BRD-K23956364","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K23956364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31575995","pert_iname":"BRD-K31575995","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CC2CCCC2)C[C@H]1C","NameAliasMer":"BRD-K31575995","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28983467","pert_iname":"BRD-K28983467","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3cncnc3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K28983467","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K32185628","pert_iname":"BRD-K32185628","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(OC)cc3)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K32185628","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22957824","pert_iname":"BRD-K22957824","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)Nc1c(C)noc1C","NameAliasMer":"BRD-K22957824","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27092365","pert_iname":"BRD-K27092365","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C","NameAliasMer":"BRD-K27092365","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29111485","pert_iname":"BRD-K29111485","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3OC)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K29111485","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27543887","pert_iname":"BRD-K27543887","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3cncnc3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K27543887","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32145037","pert_iname":"BRD-K32145037","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K32145037","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23244363","pert_iname":"BRD-K23244363","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C[C@H]1C)C(=O)CC1CC1","NameAliasMer":"BRD-K23244363","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22633587","pert_iname":"BRD-K22633587","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K22633587","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32118188","pert_iname":"BRD-K32118188","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K32118188","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30548577","pert_iname":"BRD-K30548577","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K30548577","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32071534","pert_iname":"BRD-K32071534","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K32071534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27137352","pert_iname":"BRD-K27137352","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CC2CCCC2)C[C@@H]1C","NameAliasMer":"BRD-K27137352","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30992744","pert_iname":"BRD-K30992744","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C","NameAliasMer":"BRD-K30992744","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31564149","pert_iname":"BRD-K31564149","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)C1CCCCC1","NameAliasMer":"BRD-K31564149","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30071505","pert_iname":"BRD-K30071505","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(Cc3nccs3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K30071505","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31546068","pert_iname":"BRD-K31546068","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)Nc1c(C)noc1C","NameAliasMer":"BRD-K31546068","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31510624","pert_iname":"BRD-K31510624","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3cccc(F)c3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K31510624","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31490008","pert_iname":"BRD-K31490008","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C","NameAliasMer":"BRD-K31490008","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25905181","pert_iname":"BRD-K25905181","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(CCc3ccccc3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K25905181","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38111331","pert_iname":"BRD-K38111331","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccncc3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K38111331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40378743","pert_iname":"BRD-K40378743","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K40378743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36997940","pert_iname":"BRD-K36997940","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccncc3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K36997940","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39153737","pert_iname":"BRD-K39153737","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C","NameAliasMer":"BRD-K39153737","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41604824","pert_iname":"BRD-K41604824","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K41604824","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37000177","pert_iname":"BRD-K37000177","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C","NameAliasMer":"BRD-K37000177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36782804","pert_iname":"BRD-K36782804","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K36782804","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34382498","pert_iname":"BRD-K34382498","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C[C@@H]1C)S(C)(=O)=O","NameAliasMer":"BRD-K34382498","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41271559","pert_iname":"BRD-K41271559","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K41271559","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33767317","pert_iname":"BRD-K33767317","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K33767317","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33697018","pert_iname":"BRD-K33697018","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)CC1CC1","NameAliasMer":"BRD-K33697018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37506332","pert_iname":"BRD-K37506332","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K37506332","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35544244","pert_iname":"BRD-K35544244","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K35544244","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36725646","pert_iname":"BRD-K36725646","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K36725646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38211037","pert_iname":"BRD-K38211037","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccncc2)C[C@H]1C","NameAliasMer":"BRD-K38211037","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37402529","pert_iname":"BRD-K37402529","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C","NameAliasMer":"BRD-K37402529","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33863933","pert_iname":"BRD-K33863933","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)C1CCC1","NameAliasMer":"BRD-K33863933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35219796","pert_iname":"BRD-K35219796","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccccn3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K35219796","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40558736","pert_iname":"BRD-K40558736","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K40558736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42061172","pert_iname":"BRD-K42061172","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)C1CCC1","NameAliasMer":"BRD-K42061172","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35196805","pert_iname":"BRD-K35196805","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)c1ccccn1","NameAliasMer":"BRD-K35196805","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42139332","pert_iname":"BRD-K42139332","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(Cc3nccs3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K42139332","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42008693","pert_iname":"BRD-K42008693","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1ccccn1","NameAliasMer":"BRD-K42008693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41347678","pert_iname":"BRD-K41347678","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K41347678","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K36539857","pert_iname":"BRD-K36539857","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C","NameAliasMer":"BRD-K36539857","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33128056","pert_iname":"BRD-K33128056","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C","NameAliasMer":"BRD-K33128056","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35617935","pert_iname":"BRD-K35617935","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(Cc3cncnc3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K35617935","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39247583","pert_iname":"BRD-K39247583","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K39247583","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K34445094","pert_iname":"BRD-K34445094","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccccc3)C[C@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K34445094","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39342915","pert_iname":"BRD-K39342915","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K39342915","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K42732309","pert_iname":"BRD-K42732309","canonical_smiles":"CO[C@H]1[C@@H](C)CN(C)[C@@H](C)COc2cc(ccc2C(=O)N(C)C1)NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K42732309","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40494117","pert_iname":"BRD-K40494117","canonical_smiles":"CO[C@H]1[C@@H](C)CN(C)[C@H](C)COc2cc(ccc2C(=O)N(C)C1)NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K40494117","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42199095","pert_iname":"BRD-K42199095","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K42199095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39074860","pert_iname":"BRD-K39074860","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C[C@@H]1C)S(C)(=O)=O","NameAliasMer":"BRD-K39074860","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41946683","pert_iname":"BRD-K41946683","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K41946683","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42582718","pert_iname":"BRD-K42582718","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K42582718","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35035851","pert_iname":"BRD-K35035851","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K35035851","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41202439","pert_iname":"BRD-K41202439","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C","NameAliasMer":"BRD-K41202439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34980742","pert_iname":"BRD-K34980742","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K34980742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41047568","pert_iname":"BRD-K41047568","canonical_smiles":"COCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K41047568","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34851865","pert_iname":"BRD-K34851865","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K34851865","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34804325","pert_iname":"BRD-K34804325","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C2=O)OC)C(=O)C2CC2)c1","NameAliasMer":"BRD-K34804325","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K33005275","pert_iname":"BRD-K33005275","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C2=O)OC)C(=O)C2CCCC2)c1","NameAliasMer":"BRD-K33005275","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32988853","pert_iname":"BRD-K32988853","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)COC","NameAliasMer":"BRD-K32988853","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40674409","pert_iname":"BRD-K40674409","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(OC)cc3)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K40674409","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34425773","pert_iname":"BRD-K34425773","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K34425773","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42799692","pert_iname":"BRD-K42799692","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K42799692","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32943057","pert_iname":"BRD-K32943057","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)C1CCCCC1","NameAliasMer":"BRD-K32943057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35222206","pert_iname":"BRD-K35222206","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K35222206","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36764343","pert_iname":"BRD-K36764343","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K36764343","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40432489","pert_iname":"BRD-K40432489","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K40432489","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34747076","pert_iname":"BRD-K34747076","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1ccccn1","NameAliasMer":"BRD-K34747076","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34710061","pert_iname":"BRD-K34710061","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1c(C)noc1C","NameAliasMer":"BRD-K34710061","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37277666","pert_iname":"BRD-K37277666","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K37277666","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39037393","pert_iname":"BRD-K39037393","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(OC)cc3)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K39037393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32879108","pert_iname":"BRD-K32879108","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K32879108","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37790543","pert_iname":"BRD-K37790543","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K37790543","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35639494","pert_iname":"BRD-K35639494","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K35639494","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33956247","pert_iname":"BRD-K33956247","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K33956247","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39761541","pert_iname":"BRD-K39761541","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(Cc2ccncc2)C[C@H]1C","NameAliasMer":"BRD-K39761541","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41900823","pert_iname":"BRD-K41900823","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K41900823","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32862383","pert_iname":"BRD-K32862383","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(Cc2ccncc2)C[C@@H]1C","NameAliasMer":"BRD-K32862383","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37774987","pert_iname":"BRD-K37774987","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)N(CC3CCOCC3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K37774987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32727528","pert_iname":"BRD-K32727528","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2cncnc2)C[C@H]1C","NameAliasMer":"BRD-K32727528","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36662285","pert_iname":"BRD-K36662285","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K36662285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41289356","pert_iname":"BRD-K41289356","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1ccccc1F","NameAliasMer":"BRD-K41289356","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41643612","pert_iname":"BRD-K41643612","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(CC2CCOCC2)C[C@@H]1C","NameAliasMer":"BRD-K41643612","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39460811","pert_iname":"BRD-K39460811","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K39460811","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K38853406","pert_iname":"BRD-K38853406","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C","NameAliasMer":"BRD-K38853406","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K36134264","pert_iname":"BRD-K36134264","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)NC[C@@H]1C)NS(=O)(=O)c1cccc(C)c1","NameAliasMer":"BRD-K36134264","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39677043","pert_iname":"BRD-K39677043","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@@H]1C","NameAliasMer":"BRD-K39677043","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K42413274","pert_iname":"BRD-K42413274","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)Nc1c(C)noc1C","NameAliasMer":"BRD-K42413274","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36055854","pert_iname":"BRD-K36055854","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CC2CCOCC2)C[C@@H]1C","NameAliasMer":"BRD-K36055854","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K35088248","pert_iname":"BRD-K35088248","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccc3F)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K35088248","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K36566880","pert_iname":"BRD-K36566880","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K36566880","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39016838","pert_iname":"BRD-K39016838","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccncc1","NameAliasMer":"BRD-K39016838","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42475945","pert_iname":"BRD-K42475945","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C2=O)OC)C(=O)Cc2ccccn2)c1","NameAliasMer":"BRD-K42475945","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K42754852","pert_iname":"BRD-K42754852","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K42754852","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42633304","pert_iname":"BRD-K42633304","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)C2CCCC2)c1","NameAliasMer":"BRD-K42633304","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40474424","pert_iname":"BRD-K40474424","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C[C@H]1C)S(C)(=O)=O","NameAliasMer":"BRD-K40474424","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37387086","pert_iname":"BRD-K37387086","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)C1CCCC1","NameAliasMer":"BRD-K37387086","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36847650","pert_iname":"BRD-K36847650","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@@H]1C","NameAliasMer":"BRD-K36847650","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41192699","pert_iname":"BRD-K41192699","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K41192699","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41323747","pert_iname":"BRD-K41323747","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(OC)cc3)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K41323747","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38706080","pert_iname":"BRD-K38706080","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K38706080","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37721603","pert_iname":"BRD-K37721603","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C","NameAliasMer":"BRD-K37721603","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34258763","pert_iname":"BRD-K34258763","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K34258763","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36368568","pert_iname":"BRD-K36368568","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K36368568","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34232791","pert_iname":"BRD-K34232791","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K34232791","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35422614","pert_iname":"BRD-K35422614","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccc3OC)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K35422614","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33283629","pert_iname":"BRD-K33283629","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccc3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K33283629","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40630044","pert_iname":"BRD-K40630044","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(C)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K40630044","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33998683","pert_iname":"BRD-K33998683","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C","NameAliasMer":"BRD-K33998683","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33997327","pert_iname":"BRD-K33997327","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K33997327","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40282027","pert_iname":"BRD-K40282027","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K40282027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37271110","pert_iname":"BRD-K37271110","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K37271110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35808731","pert_iname":"BRD-K35808731","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccccc3)C[C@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K35808731","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34737616","pert_iname":"BRD-K34737616","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccccc3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K34737616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47261271","pert_iname":"BRD-K47261271","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3OC)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K47261271","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44856541","pert_iname":"BRD-K44856541","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C","NameAliasMer":"BRD-K44856541","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47228832","pert_iname":"BRD-K47228832","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CC2CCCCC2)C[C@@H]1C","NameAliasMer":"BRD-K47228832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50477983","pert_iname":"BRD-K50477983","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(Cc3cncnc3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K50477983","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48777375","pert_iname":"BRD-K48777375","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(CC3CCCC3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K48777375","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47200630","pert_iname":"BRD-K47200630","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C","NameAliasMer":"BRD-K47200630","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53094739","pert_iname":"BRD-K53094739","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K53094739","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K52520268","pert_iname":"BRD-K52520268","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K52520268","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K48436333","pert_iname":"BRD-K48436333","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K48436333","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44203030","pert_iname":"BRD-K44203030","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C","NameAliasMer":"BRD-K44203030","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43594798","pert_iname":"BRD-K43594798","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K43594798","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44141416","pert_iname":"BRD-K44141416","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)COC)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K44141416","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44936922","pert_iname":"BRD-K44936922","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(Cc3nccs3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K44936922","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53094498","pert_iname":"BRD-K53094498","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(CC3CCCC3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K53094498","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48689133","pert_iname":"BRD-K48689133","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K48689133","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K49472569","pert_iname":"BRD-K49472569","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K49472569","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53617314","pert_iname":"BRD-K53617314","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccc(cc3)-c3ccccn3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K53617314","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50058129","pert_iname":"BRD-K50058129","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)c1ccncc1","NameAliasMer":"BRD-K50058129","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50315405","pert_iname":"BRD-K50315405","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccc3OC)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K50315405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43414987","pert_iname":"BRD-K43414987","canonical_smiles":"CO[C@H]1[C@H](C)CN(CC2CC2)[C@@H](C)COc2cc(ccc2C(=O)N(C)C1)NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K43414987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44858727","pert_iname":"BRD-K44858727","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K44858727","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53127464","pert_iname":"BRD-K53127464","canonical_smiles":"CO[C@@H]1[C@H](C)CN(C)[C@H](C)COc2cc(ccc2C(=O)N(C)C1)NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K53127464","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52669647","pert_iname":"BRD-K52669647","canonical_smiles":"CO[C@@H]1[C@H](C)CN(C)[C@@H](C)COc2cc(ccc2C(=O)N(C)C1)NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K52669647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52001024","pert_iname":"BRD-K52001024","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K52001024","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44624253","pert_iname":"BRD-K44624253","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K44624253","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45941986","pert_iname":"BRD-K45941986","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1cnccn1","NameAliasMer":"BRD-K45941986","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44121468","pert_iname":"BRD-K44121468","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K44121468","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51934291","pert_iname":"BRD-K51934291","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K51934291","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51933590","pert_iname":"BRD-K51933590","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CC2CCCC2)C[C@@H]1C","NameAliasMer":"BRD-K51933590","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45022385","pert_iname":"BRD-K45022385","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C","NameAliasMer":"BRD-K45022385","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46413323","pert_iname":"BRD-K46413323","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C","NameAliasMer":"BRD-K46413323","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44622259","pert_iname":"BRD-K44622259","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1ccccc1","NameAliasMer":"BRD-K44622259","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51237617","pert_iname":"BRD-K51237617","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(C)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K51237617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47854067","pert_iname":"BRD-K47854067","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(C)=O","NameAliasMer":"BRD-K47854067","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53104784","pert_iname":"BRD-K53104784","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C","NameAliasMer":"BRD-K53104784","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50162138","pert_iname":"BRD-K50162138","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NS(=O)(=O)CC)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K50162138","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53774864","pert_iname":"BRD-K53774864","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C","NameAliasMer":"BRD-K53774864","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46107062","pert_iname":"BRD-K46107062","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NS(=O)(=O)CC)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K46107062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46824282","pert_iname":"BRD-K46824282","canonical_smiles":"COCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K46824282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46376359","pert_iname":"BRD-K46376359","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(OC)cc3)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K46376359","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50053371","pert_iname":"BRD-K50053371","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(Cc2ccc(cc2)-c2ccccn2)C[C@@H]1C","NameAliasMer":"BRD-K50053371","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52300725","pert_iname":"BRD-K52300725","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K52300725","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44401972","pert_iname":"BRD-K44401972","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K44401972","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50829918","pert_iname":"BRD-K50829918","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C","NameAliasMer":"BRD-K50829918","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44415466","pert_iname":"BRD-K44415466","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K44415466","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52319351","pert_iname":"BRD-K52319351","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K52319351","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50713036","pert_iname":"BRD-K50713036","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)Cc2ccccn2)c1","NameAliasMer":"BRD-K50713036","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43431234","pert_iname":"BRD-K43431234","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(OC)c3)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K43431234","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47143916","pert_iname":"BRD-K47143916","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)CC1CC1","NameAliasMer":"BRD-K47143916","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49908787","pert_iname":"BRD-K49908787","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CCCCC1","NameAliasMer":"BRD-K49908787","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49923205","pert_iname":"BRD-K49923205","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K49923205","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49903196","pert_iname":"BRD-K49903196","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K49903196","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48827674","pert_iname":"BRD-K48827674","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K48827674","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52416366","pert_iname":"BRD-K52416366","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(Cc3cncnc3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K52416366","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43206373","pert_iname":"BRD-K43206373","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3cncnc3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K43206373","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49704392","pert_iname":"BRD-K49704392","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C","NameAliasMer":"BRD-K49704392","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45044525","pert_iname":"BRD-K45044525","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C","NameAliasMer":"BRD-K45044525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50884475","pert_iname":"BRD-K50884475","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(CC2CCOCC2)C[C@H]1C","NameAliasMer":"BRD-K50884475","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47083242","pert_iname":"BRD-K47083242","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K47083242","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53771043","pert_iname":"BRD-K53771043","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K53771043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52842821","pert_iname":"BRD-K52842821","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1ccccc1F","NameAliasMer":"BRD-K52842821","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53768630","pert_iname":"BRD-K53768630","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)Nc1c(C)noc1C","NameAliasMer":"BRD-K53768630","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47821225","pert_iname":"BRD-K47821225","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K47821225","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47784292","pert_iname":"BRD-K47784292","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)CC1CC1","NameAliasMer":"BRD-K47784292","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47865468","pert_iname":"BRD-K47865468","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K47865468","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48863591","pert_iname":"BRD-K48863591","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(Cc3cncnc3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K48863591","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51654114","pert_iname":"BRD-K51654114","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K51654114","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53936012","pert_iname":"BRD-K53936012","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)CC2CC2)c1","NameAliasMer":"BRD-K53936012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54151058","pert_iname":"BRD-K54151058","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C2=O)OC)C(=O)c2ccccc2F)c1","NameAliasMer":"BRD-K54151058","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53387776","pert_iname":"BRD-K53387776","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K53387776","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51577368","pert_iname":"BRD-K51577368","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccncc3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K51577368","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48788132","pert_iname":"BRD-K48788132","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(C)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K48788132","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K43496057","pert_iname":"BRD-K43496057","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4OCOc4c3)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K43496057","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K46015322","pert_iname":"BRD-K46015322","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K46015322","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K46994278","pert_iname":"BRD-K46994278","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(OC)c3)ccc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K46994278","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44341877","pert_iname":"BRD-K44341877","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K44341877","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45185240","pert_iname":"BRD-K45185240","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K45185240","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K45057266","pert_iname":"BRD-K45057266","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3OC)ccc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K45057266","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51320582","pert_iname":"BRD-K51320582","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K51320582","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54134201","pert_iname":"BRD-K54134201","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K54134201","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47849061","pert_iname":"BRD-K47849061","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K47849061","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45916030","pert_iname":"BRD-K45916030","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3cncnc3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K45916030","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45819372","pert_iname":"BRD-K45819372","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(OC)c3)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K45819372","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52532740","pert_iname":"BRD-K52532740","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K52532740","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53559383","pert_iname":"BRD-K53559383","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C","NameAliasMer":"BRD-K53559383","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K52428486","pert_iname":"BRD-K52428486","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](C)NC[C@H]1C)NS(=O)(=O)c1cccc(C)c1","NameAliasMer":"BRD-K52428486","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K46560430","pert_iname":"BRD-K46560430","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K46560430","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46561246","pert_iname":"BRD-K46561246","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C","NameAliasMer":"BRD-K46561246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47650707","pert_iname":"BRD-K47650707","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K47650707","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48634117","pert_iname":"BRD-K48634117","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)c1cnccn1","NameAliasMer":"BRD-K48634117","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51502220","pert_iname":"BRD-K51502220","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(C)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K51502220","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45904306","pert_iname":"BRD-K45904306","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K45904306","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51017127","pert_iname":"BRD-K51017127","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(C)=O","NameAliasMer":"BRD-K51017127","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45101864","pert_iname":"BRD-K45101864","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K45101864","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50924315","pert_iname":"BRD-K50924315","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C","NameAliasMer":"BRD-K50924315","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50367303","pert_iname":"BRD-K50367303","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C2=O)OC)C(=O)C2CC2)c1","NameAliasMer":"BRD-K50367303","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50710722","pert_iname":"BRD-K50710722","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)COC)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K50710722","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45612428","pert_iname":"BRD-K45612428","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C","NameAliasMer":"BRD-K45612428","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50604515","pert_iname":"BRD-K50604515","canonical_smiles":"CCCNC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K50604515","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50575036","pert_iname":"BRD-K50575036","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K50575036","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49847771","pert_iname":"BRD-K49847771","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)CN(C)C","NameAliasMer":"BRD-K49847771","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45762887","pert_iname":"BRD-K45762887","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K45762887","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43384508","pert_iname":"BRD-K43384508","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K43384508","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43388152","pert_iname":"BRD-K43388152","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K43388152","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47584662","pert_iname":"BRD-K47584662","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K47584662","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49659981","pert_iname":"BRD-K49659981","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K49659981","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44004565","pert_iname":"BRD-K44004565","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccccc3F)C[C@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K44004565","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44719654","pert_iname":"BRD-K44719654","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K44719654","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43674766","pert_iname":"BRD-K43674766","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C","NameAliasMer":"BRD-K43674766","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52194153","pert_iname":"BRD-K52194153","canonical_smiles":"CCCNC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K52194153","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44492160","pert_iname":"BRD-K44492160","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K44492160","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44779507","pert_iname":"BRD-K44779507","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C","NameAliasMer":"BRD-K44779507","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50511447","pert_iname":"BRD-K50511447","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K50511447","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52602815","pert_iname":"BRD-K52602815","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccccc3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K52602815","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52868251","pert_iname":"BRD-K52868251","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(C)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K52868251","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52054012","pert_iname":"BRD-K52054012","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C","NameAliasMer":"BRD-K52054012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48358706","pert_iname":"BRD-K48358706","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K48358706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50271780","pert_iname":"BRD-K50271780","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(CC3CCCCC3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K50271780","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52570793","pert_iname":"BRD-K52570793","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K52570793","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46619710","pert_iname":"BRD-K46619710","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccncc1","NameAliasMer":"BRD-K46619710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52354895","pert_iname":"BRD-K52354895","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@@H](C)N(Cc2ccc(OC)cc2)C[C@@H]1C","NameAliasMer":"BRD-K52354895","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54025526","pert_iname":"BRD-K54025526","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccncc1","NameAliasMer":"BRD-K54025526","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44309337","pert_iname":"BRD-K44309337","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(Cc3cncnc3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K44309337","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47164766","pert_iname":"BRD-K47164766","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2ccccc2F)c1","NameAliasMer":"BRD-K47164766","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K64827406","pert_iname":"BRD-K64827406","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CC2CCOCC2)C[C@@H]1C","NameAliasMer":"BRD-K64827406","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K59239976","pert_iname":"BRD-K59239976","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K59239976","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K64730221","pert_iname":"BRD-K64730221","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K64730221","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56775726","pert_iname":"BRD-K56775726","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K56775726","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K60389305","pert_iname":"BRD-K60389305","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CCCCC1","NameAliasMer":"BRD-K60389305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63711467","pert_iname":"BRD-K63711467","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C","NameAliasMer":"BRD-K63711467","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57972271","pert_iname":"BRD-K57972271","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K57972271","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58756877","pert_iname":"BRD-K58756877","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K58756877","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62213484","pert_iname":"BRD-K62213484","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K62213484","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60557007","pert_iname":"BRD-K60557007","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)Cc1cccnc1","NameAliasMer":"BRD-K60557007","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56563145","pert_iname":"BRD-K56563145","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K56563145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59847773","pert_iname":"BRD-K59847773","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C","NameAliasMer":"BRD-K59847773","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56428170","pert_iname":"BRD-K56428170","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K56428170","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59841546","pert_iname":"BRD-K59841546","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K59841546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62236460","pert_iname":"BRD-K62236460","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)c1ccccc1","NameAliasMer":"BRD-K62236460","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56950366","pert_iname":"BRD-K56950366","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K56950366","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59870481","pert_iname":"BRD-K59870481","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C","NameAliasMer":"BRD-K59870481","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K63987422","pert_iname":"BRD-K63987422","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K63987422","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55142307","pert_iname":"BRD-K55142307","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccc(cc3)-c3ccccn3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K55142307","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54476947","pert_iname":"BRD-K54476947","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccc(cc2)-c2ccccn2)C[C@H]1C","NameAliasMer":"BRD-K54476947","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63212062","pert_iname":"BRD-K63212062","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@H](C)N(CC3CCOCC3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K63212062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57184082","pert_iname":"BRD-K57184082","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1ccncc1","NameAliasMer":"BRD-K57184082","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63462027","pert_iname":"BRD-K63462027","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C","NameAliasMer":"BRD-K63462027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61522760","pert_iname":"BRD-K61522760","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K61522760","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54364215","pert_iname":"BRD-K54364215","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(CC2CCOCC2)C[C@H]1C","NameAliasMer":"BRD-K54364215","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59535072","pert_iname":"BRD-K59535072","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K59535072","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62909976","pert_iname":"BRD-K62909976","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K62909976","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59402582","pert_iname":"BRD-K59402582","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccccc3F)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K59402582","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60337516","pert_iname":"BRD-K60337516","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K60337516","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56426074","pert_iname":"BRD-K56426074","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K56426074","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64732418","pert_iname":"BRD-K64732418","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K64732418","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59821372","pert_iname":"BRD-K59821372","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K59821372","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59392325","pert_iname":"BRD-K59392325","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(C)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K59392325","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59893572","pert_iname":"BRD-K59893572","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1ccccn1","NameAliasMer":"BRD-K59893572","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59356638","pert_iname":"BRD-K59356638","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K59356638","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56301498","pert_iname":"BRD-K56301498","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1c(C)noc1C","NameAliasMer":"BRD-K56301498","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56283394","pert_iname":"BRD-K56283394","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccccc3F)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K56283394","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63277230","pert_iname":"BRD-K63277230","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C","NameAliasMer":"BRD-K63277230","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61209548","pert_iname":"BRD-K61209548","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K61209548","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56729241","pert_iname":"BRD-K56729241","canonical_smiles":"CCCNC(=O)Nc1ccc2c(OC[C@H](C)N(CC3CCCC3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K56729241","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57184137","pert_iname":"BRD-K57184137","canonical_smiles":"COCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K57184137","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60166659","pert_iname":"BRD-K60166659","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K60166659","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63803358","pert_iname":"BRD-K63803358","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K63803358","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59205024","pert_iname":"BRD-K59205024","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(OC)cc3)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K59205024","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64182862","pert_iname":"BRD-K64182862","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K64182862","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57226184","pert_iname":"BRD-K57226184","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)COC","NameAliasMer":"BRD-K57226184","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56106571","pert_iname":"BRD-K56106571","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K56106571","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K64072266","pert_iname":"BRD-K64072266","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccncc3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K64072266","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K57389835","pert_iname":"BRD-K57389835","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4OCOc4c3)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K57389835","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K60678662","pert_iname":"BRD-K60678662","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(CCc3ccccc3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K60678662","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59099886","pert_iname":"BRD-K59099886","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K59099886","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K60456515","pert_iname":"BRD-K60456515","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)Cc1cccnc1","NameAliasMer":"BRD-K60456515","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K60337657","pert_iname":"BRD-K60337657","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C","NameAliasMer":"BRD-K60337657","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60076175","pert_iname":"BRD-K60076175","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K60076175","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64026092","pert_iname":"BRD-K64026092","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K64026092","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64055724","pert_iname":"BRD-K64055724","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccc3OC)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K64055724","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K54903703","pert_iname":"BRD-K54903703","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccc3OC)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K54903703","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63996931","pert_iname":"BRD-K63996931","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K63996931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54351451","pert_iname":"BRD-K54351451","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K54351451","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57507729","pert_iname":"BRD-K57507729","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K57507729","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54881917","pert_iname":"BRD-K54881917","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K54881917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60905563","pert_iname":"BRD-K60905563","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C","NameAliasMer":"BRD-K60905563","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54836449","pert_iname":"BRD-K54836449","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K54836449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63960902","pert_iname":"BRD-K63960902","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K63960902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63436213","pert_iname":"BRD-K63436213","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K63436213","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55518911","pert_iname":"BRD-K55518911","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C","NameAliasMer":"BRD-K55518911","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61213827","pert_iname":"BRD-K61213827","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C","NameAliasMer":"BRD-K61213827","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58245454","pert_iname":"BRD-K58245454","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K58245454","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57833824","pert_iname":"BRD-K57833824","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@@H](C)N(Cc2cocn2)C[C@H]1C","NameAliasMer":"BRD-K57833824","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58933168","pert_iname":"BRD-K58933168","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1cnccn1","NameAliasMer":"BRD-K58933168","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61704278","pert_iname":"BRD-K61704278","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@H]1C)C(=O)Cc1cccnc1","NameAliasMer":"BRD-K61704278","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61621331","pert_iname":"BRD-K61621331","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K61621331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58715359","pert_iname":"BRD-K58715359","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CC2CCCC2)C[C@@H]1C","NameAliasMer":"BRD-K58715359","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61929684","pert_iname":"BRD-K61929684","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)c1ccccn1","NameAliasMer":"BRD-K61929684","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56716645","pert_iname":"BRD-K56716645","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K56716645","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63957636","pert_iname":"BRD-K63957636","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K63957636","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57830670","pert_iname":"BRD-K57830670","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K57830670","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58890106","pert_iname":"BRD-K58890106","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C","NameAliasMer":"BRD-K58890106","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63950697","pert_iname":"BRD-K63950697","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)c1cnccn1","NameAliasMer":"BRD-K63950697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62597218","pert_iname":"BRD-K62597218","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C","NameAliasMer":"BRD-K62597218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61354976","pert_iname":"BRD-K61354976","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(OC)cc3)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K61354976","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57732605","pert_iname":"BRD-K57732605","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1c(C)noc1C","NameAliasMer":"BRD-K57732605","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62807053","pert_iname":"BRD-K62807053","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K62807053","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62781263","pert_iname":"BRD-K62781263","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1cnccn1","NameAliasMer":"BRD-K62781263","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57516590","pert_iname":"BRD-K57516590","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K57516590","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62620616","pert_iname":"BRD-K62620616","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K62620616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58774452","pert_iname":"BRD-K58774452","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K58774452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59938516","pert_iname":"BRD-K59938516","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K59938516","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54660148","pert_iname":"BRD-K54660148","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(Oc4ccccc4)c3)cc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K54660148","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K60862683","pert_iname":"BRD-K60862683","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1cnccn1","NameAliasMer":"BRD-K60862683","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59708864","pert_iname":"BRD-K59708864","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccc3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K59708864","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61868194","pert_iname":"BRD-K61868194","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2ccccc2F)c1","NameAliasMer":"BRD-K61868194","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K56912308","pert_iname":"BRD-K56912308","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccccc3)C[C@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K56912308","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K68078571","pert_iname":"BRD-K68078571","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K68078571","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K67211407","pert_iname":"BRD-K67211407","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K67211407","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69238239","pert_iname":"BRD-K69238239","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(C)=O","NameAliasMer":"BRD-K69238239","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71274071","pert_iname":"BRD-K71274071","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(C)=O","NameAliasMer":"BRD-K71274071","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K75610411","pert_iname":"BRD-K75610411","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K75610411","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76135327","pert_iname":"BRD-K76135327","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C","NameAliasMer":"BRD-K76135327","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71251432","pert_iname":"BRD-K71251432","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K71251432","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69248736","pert_iname":"BRD-K69248736","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(CC3CCCCC3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K69248736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75637705","pert_iname":"BRD-K75637705","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K75637705","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71755056","pert_iname":"BRD-K71755056","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(CC3CCCC3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K71755056","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75583553","pert_iname":"BRD-K75583553","canonical_smiles":"CO[C@H]1[C@H](C)CN(C)[C@@H](C)COc2cc(ccc2C(=O)N(C)C1)NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K75583553","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67448189","pert_iname":"BRD-K67448189","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(C)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K67448189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74600148","pert_iname":"BRD-K74600148","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K74600148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73899967","pert_iname":"BRD-K73899967","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K73899967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69074358","pert_iname":"BRD-K69074358","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K69074358","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65446780","pert_iname":"BRD-K65446780","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1cccnc1","NameAliasMer":"BRD-K65446780","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71415389","pert_iname":"BRD-K71415389","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C","NameAliasMer":"BRD-K71415389","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70712801","pert_iname":"BRD-K70712801","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K70712801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74855272","pert_iname":"BRD-K74855272","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)Cc1cccnc1","NameAliasMer":"BRD-K74855272","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65440031","pert_iname":"BRD-K65440031","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K65440031","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72713703","pert_iname":"BRD-K72713703","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C","NameAliasMer":"BRD-K72713703","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72565671","pert_iname":"BRD-K72565671","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@@H](C)N(CC3CCOCC3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K72565671","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73730918","pert_iname":"BRD-K73730918","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K73730918","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67941637","pert_iname":"BRD-K67941637","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K67941637","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74916896","pert_iname":"BRD-K74916896","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K74916896","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73692505","pert_iname":"BRD-K73692505","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K73692505","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74860368","pert_iname":"BRD-K74860368","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CN1CCOCC1","NameAliasMer":"BRD-K74860368","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73531877","pert_iname":"BRD-K73531877","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K73531877","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66754362","pert_iname":"BRD-K66754362","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C","NameAliasMer":"BRD-K66754362","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75416889","pert_iname":"BRD-K75416889","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K75416889","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67087027","pert_iname":"BRD-K67087027","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccc1F","NameAliasMer":"BRD-K67087027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67337799","pert_iname":"BRD-K67337799","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CC1CC1","NameAliasMer":"BRD-K67337799","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70923850","pert_iname":"BRD-K70923850","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C","NameAliasMer":"BRD-K70923850","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70618663","pert_iname":"BRD-K70618663","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3c(C)noc3C)ccc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K70618663","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67740871","pert_iname":"BRD-K67740871","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K67740871","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71253424","pert_iname":"BRD-K71253424","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C","NameAliasMer":"BRD-K71253424","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K65829768","pert_iname":"BRD-K65829768","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(C)=O","NameAliasMer":"BRD-K65829768","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71647210","pert_iname":"BRD-K71647210","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K71647210","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K68424387","pert_iname":"BRD-K68424387","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K68424387","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72821236","pert_iname":"BRD-K72821236","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K72821236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69443135","pert_iname":"BRD-K69443135","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K69443135","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71607378","pert_iname":"BRD-K71607378","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(Cc3cncnc3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K71607378","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72807299","pert_iname":"BRD-K72807299","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1ccccc1","NameAliasMer":"BRD-K72807299","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K65932559","pert_iname":"BRD-K65932559","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)CC2CC2)c1","NameAliasMer":"BRD-K65932559","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68995447","pert_iname":"BRD-K68995447","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1ccncc1","NameAliasMer":"BRD-K68995447","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67602895","pert_iname":"BRD-K67602895","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K67602895","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69375224","pert_iname":"BRD-K69375224","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K69375224","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73182084","pert_iname":"BRD-K73182084","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C","NameAliasMer":"BRD-K73182084","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73166462","pert_iname":"BRD-K73166462","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K73166462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69093885","pert_iname":"BRD-K69093885","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@H]1C)C(=O)c1ccccc1","NameAliasMer":"BRD-K69093885","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75177817","pert_iname":"BRD-K75177817","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccc(cc3)-c3ccccn3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K75177817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74540252","pert_iname":"BRD-K74540252","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C","NameAliasMer":"BRD-K74540252","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69080049","pert_iname":"BRD-K69080049","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K69080049","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74506898","pert_iname":"BRD-K74506898","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)C1CCC1","NameAliasMer":"BRD-K74506898","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69077676","pert_iname":"BRD-K69077676","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1cnccn1","NameAliasMer":"BRD-K69077676","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65789952","pert_iname":"BRD-K65789952","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccccc3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K65789952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65913831","pert_iname":"BRD-K65913831","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K65913831","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72721410","pert_iname":"BRD-K72721410","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K72721410","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67406305","pert_iname":"BRD-K67406305","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K67406305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70870890","pert_iname":"BRD-K70870890","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K70870890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70315531","pert_iname":"BRD-K70315531","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(CC3CCCCC3)C[C@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K70315531","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67390084","pert_iname":"BRD-K67390084","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)Cc1cccnc1","NameAliasMer":"BRD-K67390084","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65494150","pert_iname":"BRD-K65494150","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccccc3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K65494150","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67014046","pert_iname":"BRD-K67014046","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C2=O)OC)C(=O)Cc2ccccn2)c1","NameAliasMer":"BRD-K67014046","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74259627","pert_iname":"BRD-K74259627","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccccc3)C[C@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K74259627","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74211805","pert_iname":"BRD-K74211805","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K74211805","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67531128","pert_iname":"BRD-K67531128","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K67531128","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68985225","pert_iname":"BRD-K68985225","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccncc3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K68985225","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69668687","pert_iname":"BRD-K69668687","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K69668687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71007902","pert_iname":"BRD-K71007902","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C","NameAliasMer":"BRD-K71007902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70566686","pert_iname":"BRD-K70566686","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1ccccn1","NameAliasMer":"BRD-K70566686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74324157","pert_iname":"BRD-K74324157","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K74324157","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71427375","pert_iname":"BRD-K71427375","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(CCc3ccccc3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K71427375","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K68270916","pert_iname":"BRD-K68270916","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2ccccc2)C[C@H]1C","NameAliasMer":"BRD-K68270916","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K75327442","pert_iname":"BRD-K75327442","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccc3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K75327442","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K75961186","pert_iname":"BRD-K75961186","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C2=O)OC)C(=O)Cc2ccccn2)c1","NameAliasMer":"BRD-K75961186","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K76174882","pert_iname":"BRD-K76174882","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Oc2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K76174882","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88467167","pert_iname":"BRD-K88467167","canonical_smiles":"CC(C)[C@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K88467167","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87593103","pert_iname":"BRD-K87593103","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K87593103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80782159","pert_iname":"BRD-K80782159","canonical_smiles":"CCOC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K80782159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75207324","pert_iname":"BRD-K75207324","canonical_smiles":"CC(C)OC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K75207324","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90040724","pert_iname":"BRD-K90040724","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K90040724","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28021686","pert_iname":"BRD-K28021686","canonical_smiles":"COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K28021686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57748937","pert_iname":"BRD-K57748937","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(C)=O)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K57748937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98810653","pert_iname":"BRD-K98810653","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Oc2ccc(C)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K98810653","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91683342","pert_iname":"BRD-K91683342","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(C)=O)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K91683342","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87920761","pert_iname":"BRD-K87920761","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(O)=O)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K87920761","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90480740","pert_iname":"BRD-K90480740","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(cc2)C(O)=O)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K90480740","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98164803","pert_iname":"BRD-K98164803","canonical_smiles":"COC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K98164803","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90801819","pert_iname":"BRD-K90801819","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(F)c2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K90801819","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32082369","pert_iname":"BRD-K32082369","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K32082369","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94088690","pert_iname":"BRD-K94088690","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2C)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K94088690","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09732051","pert_iname":"BRD-K09732051","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(O)=O)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K09732051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18978916","pert_iname":"BRD-K18978916","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(C)=O)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K18978916","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17722419","pert_iname":"BRD-K17722419","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K17722419","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54732353","pert_iname":"BRD-K54732353","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K54732353","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23430114","pert_iname":"BRD-K23430114","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K23430114","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82823857","pert_iname":"BRD-K82823857","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K82823857","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76616863","pert_iname":"BRD-K76616863","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Oc2ccc(C)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K76616863","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97839095","pert_iname":"BRD-K97839095","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(O)=O)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K97839095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79735667","pert_iname":"BRD-K79735667","canonical_smiles":"CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K79735667","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74311661","pert_iname":"BRD-K74311661","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c3c(C(=O)N(C[C@@H]2C)[C@@H](C)CO)n(C)c2ccccc32)cc1","NameAliasMer":"BRD-K74311661","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95213130","pert_iname":"BRD-K95213130","canonical_smiles":"COC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K95213130","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74500173","pert_iname":"BRD-K74500173","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K74500173","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27621887","pert_iname":"BRD-K27621887","canonical_smiles":"COc1ccccc1NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K27621887","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99522349","pert_iname":"BRD-K99522349","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K99522349","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98535708","pert_iname":"BRD-K98535708","canonical_smiles":"COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K98535708","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16852474","pert_iname":"BRD-K16852474","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(C)c2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K16852474","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K73452131","pert_iname":"BRD-K73452131","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)C#N)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K73452131","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39291909","pert_iname":"BRD-K39291909","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K39291909","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K75746738","pert_iname":"BRD-K75746738","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(C)c2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K75746738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78249980","pert_iname":"BRD-K78249980","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K78249980","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75730049","pert_iname":"BRD-K75730049","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K75730049","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92759025","pert_iname":"BRD-K92759025","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C)c2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K92759025","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75220555","pert_iname":"BRD-K75220555","canonical_smiles":"CC(C)[C@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K75220555","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77832645","pert_iname":"BRD-K77832645","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K77832645","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74138110","pert_iname":"BRD-K74138110","canonical_smiles":"CC(C)[C@@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K74138110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87316858","pert_iname":"BRD-K87316858","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(C)=O)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K87316858","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36627718","pert_iname":"BRD-K36627718","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(C)c2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K36627718","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89179622","pert_iname":"BRD-K89179622","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccc(C)cc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K89179622","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97122937","pert_iname":"BRD-K97122937","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K97122937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07071690","pert_iname":"BRD-K07071690","canonical_smiles":"CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K07071690","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96615474","pert_iname":"BRD-K96615474","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c3ccccc3C(=O)N(C[C@H]2C)[C@@H](C)CO)c(OC)c1","NameAliasMer":"BRD-K96615474","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48501991","pert_iname":"BRD-K48501991","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K48501991","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93176491","pert_iname":"BRD-K93176491","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c3ccccc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)c(OC)c1","NameAliasMer":"BRD-K93176491","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81884810","pert_iname":"BRD-K81884810","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K81884810","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17910820","pert_iname":"BRD-K17910820","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCc3ccccc3-c3ccccc3C(=O)N(C[C@@H]2C)[C@H](C)CO)c(OC)c1","NameAliasMer":"BRD-K17910820","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00848147","pert_iname":"BRD-K00848147","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)-c2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K00848147","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40061713","pert_iname":"BRD-K40061713","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCc3ccccc3-c3ccccc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K40061713","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15157905","pert_iname":"BRD-K15157905","canonical_smiles":"CC(C)OC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K15157905","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09875820","pert_iname":"BRD-K09875820","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c3ccccc3C(=O)N(C[C@@H]2C)[C@H](C)CO)c(OC)c1","NameAliasMer":"BRD-K09875820","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38510068","pert_iname":"BRD-K38510068","canonical_smiles":"CC(C)[C@@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(C(=O)N(C[C@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K38510068","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02781692","pert_iname":"BRD-K02781692","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K02781692","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92008394","pert_iname":"BRD-K92008394","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K92008394","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43719900","pert_iname":"BRD-K43719900","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K43719900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77324165","pert_iname":"BRD-K77324165","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2C)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K77324165","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77504251","pert_iname":"BRD-K77504251","canonical_smiles":"CCOC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K77504251","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K39913135","pert_iname":"BRD-K39913135","canonical_smiles":"CCOC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@H]1C)[C@H](C)CO","NameAliasMer":"BRD-K39913135","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30201819","pert_iname":"BRD-K30201819","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K30201819","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93874059","pert_iname":"BRD-K93874059","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCc3ccccc3-c3ccccc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)c(OC)c1","NameAliasMer":"BRD-K93874059","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K82202634","pert_iname":"BRD-K82202634","canonical_smiles":"COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N(C[C@H]1C)[C@@H](C)CO","NameAliasMer":"BRD-K82202634","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79937734","pert_iname":"BRD-K79937734","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCc3ccccc3-c3ccccc3C(=O)N(C[C@H]2C)[C@@H](C)CO)c(OC)c1","NameAliasMer":"BRD-K79937734","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84821804","pert_iname":"BRD-K84821804","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c3ccccc3C(=O)N(C[C@H]2C)[C@@H](C)CO)cc1","NameAliasMer":"BRD-K84821804","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49409924","pert_iname":"BRD-K49409924","canonical_smiles":"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(F)cc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K49409924","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86285108","pert_iname":"BRD-K86285108","canonical_smiles":"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(cc2)C#N)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21","NameAliasMer":"BRD-K86285108","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72034944","pert_iname":"BRD-K72034944","canonical_smiles":"COc1ccccc1NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(C(=O)N(C[C@@H]1C)[C@@H](C)CO)n(C)c1ccccc21","NameAliasMer":"BRD-K72034944","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72145393","pert_iname":"BRD-K72145393","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@H]2OCc3ccccc3-c3ccccc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K72145393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40300525","pert_iname":"BRD-K40300525","canonical_smiles":"COc1ccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c3ccccc3C(=O)N(C[C@@H]2C)[C@H](C)CO)cc1","NameAliasMer":"BRD-K40300525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87230984","pert_iname":"BRD-K87230984","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K87230984","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61560971","pert_iname":"BRD-K61560971","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(C)c2)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K61560971","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10748141","pert_iname":"BRD-K10748141","canonical_smiles":"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(cc2)C#N)OCc2ccccc2-c2ccccc2C1=O","NameAliasMer":"BRD-K10748141","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95573463","pert_iname":"BRD-K95573463","canonical_smiles":"CCCNC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K95573463","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55855103","pert_iname":"BRD-K55855103","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(cc23)N(C)C)[C@@H](CO)O1","NameAliasMer":"BRD-K55855103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92803674","pert_iname":"BRD-K92803674","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC(F)(F)F)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccccc3F)cc21","NameAliasMer":"BRD-K92803674","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97711917","pert_iname":"BRD-K97711917","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K97711917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97562463","pert_iname":"BRD-K97562463","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccc5OCOc5c4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K97562463","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94582694","pert_iname":"BRD-K94582694","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K94582694","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94205659","pert_iname":"BRD-K94205659","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cc(F)ccc2F)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K94205659","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08000110","pert_iname":"BRD-K08000110","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@H](CC(=O)NCc5ccc(cc5)-c5ccccc5)O[C@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K08000110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93567937","pert_iname":"BRD-K93567937","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccccn4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K93567937","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92460921","pert_iname":"BRD-K92460921","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC2CC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K92460921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96627018","pert_iname":"BRD-K96627018","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4ccncc4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K96627018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96778609","pert_iname":"BRD-K96778609","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)C3CCOCC3)cc21","NameAliasMer":"BRD-K96778609","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96485138","pert_iname":"BRD-K96485138","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC2CC2)C[C@H]2[C@@H]1Oc1ccc(NS(=O)(=O)c3ccccc3)cc21","NameAliasMer":"BRD-K96485138","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92365616","pert_iname":"BRD-K92365616","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccc(F)c2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3cccnc3)cc21","NameAliasMer":"BRD-K92365616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96133500","pert_iname":"BRD-K96133500","canonical_smiles":"OC[C@H]1O[C@H](CC(O)=O)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K96133500","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95900761","pert_iname":"BRD-K95900761","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccc(OC)cc4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K95900761","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96788889","pert_iname":"BRD-K96788889","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4ccc(OC)cc4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K96788889","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99097591","pert_iname":"BRD-K99097591","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K99097591","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95735693","pert_iname":"BRD-K95735693","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC2CC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3cccnc3)cc21","NameAliasMer":"BRD-K95735693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95648552","pert_iname":"BRD-K95648552","canonical_smiles":"CCCNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K95648552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93130549","pert_iname":"BRD-K93130549","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cccnc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)NC3CCCCC3)cc21","NameAliasMer":"BRD-K93130549","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99728124","pert_iname":"BRD-K99728124","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K99728124","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99300752","pert_iname":"BRD-K99300752","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](CO)O[C@@H](C[C@@H]3c2c1)CC(=O)NCCc1ccccc1","NameAliasMer":"BRD-K99300752","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92640680","pert_iname":"BRD-K92640680","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@@H](CO)O[C@@H](C[C@H]3c2c1)CC(=O)NCCc1ccccc1","NameAliasMer":"BRD-K92640680","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02154334","pert_iname":"BRD-K02154334","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)c3cccnc3)cc21","NameAliasMer":"BRD-K02154334","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29061997","pert_iname":"BRD-K29061997","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cc(F)ccc2F)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K29061997","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98723391","pert_iname":"BRD-K98723391","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCN2CCCCC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K98723391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99078335","pert_iname":"BRD-K99078335","canonical_smiles":"COCCNC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K99078335","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96981233","pert_iname":"BRD-K96981233","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)CN(C)C)cc34)[C@@H](CO)O2)cc1","NameAliasMer":"BRD-K96981233","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96491664","pert_iname":"BRD-K96491664","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4ccccn4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K96491664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03440991","pert_iname":"BRD-K03440991","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K03440991","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02269304","pert_iname":"BRD-K02269304","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C","NameAliasMer":"BRD-K02269304","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09248459","pert_iname":"BRD-K09248459","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C","NameAliasMer":"BRD-K09248459","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01237277","pert_iname":"BRD-K01237277","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K01237277","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11054415","pert_iname":"BRD-K11054415","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1cccnc1","NameAliasMer":"BRD-K11054415","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02927989","pert_iname":"BRD-K02927989","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C","NameAliasMer":"BRD-K02927989","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03154735","pert_iname":"BRD-K03154735","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K03154735","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01606969","pert_iname":"BRD-K01606969","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C","NameAliasMer":"BRD-K01606969","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10031593","pert_iname":"BRD-K10031593","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@H](C)N(CC3CCOCC3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K10031593","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03057797","pert_iname":"BRD-K03057797","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K03057797","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11487484","pert_iname":"BRD-K11487484","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccccc3F)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K11487484","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10423475","pert_iname":"BRD-K10423475","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3OC)cc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K10423475","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08433493","pert_iname":"BRD-K08433493","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K08433493","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08359838","pert_iname":"BRD-K08359838","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CC1CC1","NameAliasMer":"BRD-K08359838","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03194507","pert_iname":"BRD-K03194507","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K03194507","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K00816476","pert_iname":"BRD-K00816476","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)c1ccccn1","NameAliasMer":"BRD-K00816476","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06480376","pert_iname":"BRD-K06480376","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)Cc1cccnc1","NameAliasMer":"BRD-K06480376","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K01910220","pert_iname":"BRD-K01910220","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K01910220","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06475437","pert_iname":"BRD-K06475437","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)CC1CC1","NameAliasMer":"BRD-K06475437","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K07996284","pert_iname":"BRD-K07996284","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K07996284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11477112","pert_iname":"BRD-K11477112","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K11477112","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00530465","pert_iname":"BRD-K00530465","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K00530465","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02353863","pert_iname":"BRD-K02353863","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CC2CCCCC2)C[C@@H]1C","NameAliasMer":"BRD-K02353863","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02802091","pert_iname":"BRD-K02802091","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K02802091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09017160","pert_iname":"BRD-K09017160","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1cnccn1","NameAliasMer":"BRD-K09017160","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02637547","pert_iname":"BRD-K02637547","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(Cc3cccc(F)c3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K02637547","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K06049932","pert_iname":"BRD-K06049932","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K06049932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10847374","pert_iname":"BRD-K10847374","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1ccccc1","NameAliasMer":"BRD-K10847374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03479638","pert_iname":"BRD-K03479638","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(OC)cc3)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K03479638","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K05939258","pert_iname":"BRD-K05939258","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@H](C)N(Cc2ccc(OC)cc2)C[C@@H]1C","NameAliasMer":"BRD-K05939258","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06264262","pert_iname":"BRD-K06264262","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K06264262","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05841284","pert_iname":"BRD-K05841284","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C","NameAliasMer":"BRD-K05841284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02530287","pert_iname":"BRD-K02530287","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K02530287","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02337960","pert_iname":"BRD-K02337960","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)CN1CCOCC1","NameAliasMer":"BRD-K02337960","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03254663","pert_iname":"BRD-K03254663","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2cccnc2)c1","NameAliasMer":"BRD-K03254663","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01762107","pert_iname":"BRD-K01762107","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(CC3CCCCC3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K01762107","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02137331","pert_iname":"BRD-K02137331","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K02137331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08941280","pert_iname":"BRD-K08941280","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)Cc2ccccn2)c1","NameAliasMer":"BRD-K08941280","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02066524","pert_iname":"BRD-K02066524","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C","NameAliasMer":"BRD-K02066524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01148617","pert_iname":"BRD-K01148617","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K01148617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01152687","pert_iname":"BRD-K01152687","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C","NameAliasMer":"BRD-K01152687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02024244","pert_iname":"BRD-K02024244","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K02024244","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01805176","pert_iname":"BRD-K01805176","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K01805176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07689069","pert_iname":"BRD-K07689069","canonical_smiles":"COCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K07689069","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05015930","pert_iname":"BRD-K05015930","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C","NameAliasMer":"BRD-K05015930","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03381861","pert_iname":"BRD-K03381861","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K03381861","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01266518","pert_iname":"BRD-K01266518","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)Nc1c(C)noc1C","NameAliasMer":"BRD-K01266518","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05639803","pert_iname":"BRD-K05639803","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccccc3F)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K05639803","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07551625","pert_iname":"BRD-K07551625","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(CCc3ccccc3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K07551625","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07473245","pert_iname":"BRD-K07473245","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@H](C)N(C)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K07473245","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02535446","pert_iname":"BRD-K02535446","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K02535446","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10494344","pert_iname":"BRD-K10494344","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccc(cc3)-c3ccccn3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K10494344","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09721398","pert_iname":"BRD-K09721398","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(CCc3ccccc3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K09721398","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10862230","pert_iname":"BRD-K10862230","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K10862230","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01668149","pert_iname":"BRD-K01668149","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(CCc3ccccc3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K01668149","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11095218","pert_iname":"BRD-K11095218","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(CCc3ccccc3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K11095218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10189430","pert_iname":"BRD-K10189430","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K10189430","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00765599","pert_iname":"BRD-K00765599","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(C)=O","NameAliasMer":"BRD-K00765599","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03852663","pert_iname":"BRD-K03852663","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K03852663","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11674021","pert_iname":"BRD-K11674021","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K11674021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06529600","pert_iname":"BRD-K06529600","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K06529600","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08881846","pert_iname":"BRD-K08881846","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K08881846","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05804651","pert_iname":"BRD-K05804651","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccncc3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K05804651","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K02517738","pert_iname":"BRD-K02517738","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@@H](C)N(C)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K02517738","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K09261379","pert_iname":"BRD-K09261379","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccccc3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K09261379","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01212001","pert_iname":"BRD-K01212001","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4OCOc4c3)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K01212001","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K11581306","pert_iname":"BRD-K11581306","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C","NameAliasMer":"BRD-K11581306","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11502669","pert_iname":"BRD-K11502669","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1ccccn1","NameAliasMer":"BRD-K11502669","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K11404512","pert_iname":"BRD-K11404512","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(Oc4ccccc4)cc3)ccc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K11404512","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K03461876","pert_iname":"BRD-K03461876","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K03461876","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01749472","pert_iname":"BRD-K01749472","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1cnccn1","NameAliasMer":"BRD-K01749472","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11596967","pert_iname":"BRD-K11596967","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(Cc3cccc(F)c3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K11596967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03343162","pert_iname":"BRD-K03343162","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccc1F","NameAliasMer":"BRD-K03343162","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07414059","pert_iname":"BRD-K07414059","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3nccs3)C[C@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K07414059","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07384081","pert_iname":"BRD-K07384081","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)C1CCC1","NameAliasMer":"BRD-K07384081","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04969760","pert_iname":"BRD-K04969760","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)COC)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K04969760","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11188962","pert_iname":"BRD-K11188962","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K11188962","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06724886","pert_iname":"BRD-K06724886","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C","NameAliasMer":"BRD-K06724886","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11113009","pert_iname":"BRD-K11113009","canonical_smiles":"COCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K11113009","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10959171","pert_iname":"BRD-K10959171","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C","NameAliasMer":"BRD-K10959171","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03214579","pert_iname":"BRD-K03214579","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K03214579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10635555","pert_iname":"BRD-K10635555","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K10635555","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09721867","pert_iname":"BRD-K09721867","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccc(cc2)-c2ccccn2)C[C@@H]1C","NameAliasMer":"BRD-K09721867","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10580455","pert_iname":"BRD-K10580455","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(C)=O","NameAliasMer":"BRD-K10580455","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09995054","pert_iname":"BRD-K09995054","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K09995054","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07988588","pert_iname":"BRD-K07988588","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@H](C)N(CC3CCOCC3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K07988588","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08607520","pert_iname":"BRD-K08607520","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C","NameAliasMer":"BRD-K08607520","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02987495","pert_iname":"BRD-K02987495","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@H]1C","NameAliasMer":"BRD-K02987495","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11577431","pert_iname":"BRD-K11577431","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C","NameAliasMer":"BRD-K11577431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11476310","pert_iname":"BRD-K11476310","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K11476310","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03265347","pert_iname":"BRD-K03265347","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K03265347","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00938872","pert_iname":"BRD-K00938872","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)C1CCC1","NameAliasMer":"BRD-K00938872","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04095185","pert_iname":"BRD-K04095185","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccccc3F)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K04095185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02681754","pert_iname":"BRD-K02681754","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)C1CCCCC1","NameAliasMer":"BRD-K02681754","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09711841","pert_iname":"BRD-K09711841","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K09711841","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09560946","pert_iname":"BRD-K09560946","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K09560946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09473191","pert_iname":"BRD-K09473191","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CC2CCCC2)C[C@H]1C","NameAliasMer":"BRD-K09473191","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00378498","pert_iname":"BRD-K00378498","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K00378498","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00300115","pert_iname":"BRD-K00300115","canonical_smiles":"CCCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccccn3)C[C@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K00300115","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04712840","pert_iname":"BRD-K04712840","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K04712840","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00263786","pert_iname":"BRD-K00263786","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K00263786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00059671","pert_iname":"BRD-K00059671","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccc1F","NameAliasMer":"BRD-K00059671","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08533345","pert_iname":"BRD-K08533345","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K08533345","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07009788","pert_iname":"BRD-K07009788","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C","NameAliasMer":"BRD-K07009788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03923461","pert_iname":"BRD-K03923461","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)c1ccccc1F","NameAliasMer":"BRD-K03923461","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06784595","pert_iname":"BRD-K06784595","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(cc3)-c3ccccc3)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K06784595","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09972656","pert_iname":"BRD-K09972656","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K09972656","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02315086","pert_iname":"BRD-K02315086","canonical_smiles":"CCCN1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K02315086","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03851221","pert_iname":"BRD-K03851221","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K03851221","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05549579","pert_iname":"BRD-K05549579","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(Cc3cncnc3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K05549579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10876822","pert_iname":"BRD-K10876822","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K10876822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03715233","pert_iname":"BRD-K03715233","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K03715233","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03467766","pert_iname":"BRD-K03467766","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(Cc2ccccc2)C[C@H]1C","NameAliasMer":"BRD-K03467766","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00191683","pert_iname":"BRD-K00191683","canonical_smiles":"CCCNC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)CC)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K00191683","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00591281","pert_iname":"BRD-K00591281","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)NC(C)C","NameAliasMer":"BRD-K00591281","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19039785","pert_iname":"BRD-K19039785","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1cnccn1","NameAliasMer":"BRD-K19039785","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22189453","pert_iname":"BRD-K22189453","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(CC3CCCC3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K22189453","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20329507","pert_iname":"BRD-K20329507","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(Cc3cncnc3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K20329507","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14653235","pert_iname":"BRD-K14653235","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(Cc3cncnc3)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K14653235","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13526697","pert_iname":"BRD-K13526697","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4OCOc4c3)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K13526697","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K14392329","pert_iname":"BRD-K14392329","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CC2CCOCC2)C[C@@H]1C","NameAliasMer":"BRD-K14392329","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18930370","pert_iname":"BRD-K18930370","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)Cc1cccnc1","NameAliasMer":"BRD-K18930370","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K16238077","pert_iname":"BRD-K16238077","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K16238077","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16879434","pert_iname":"BRD-K16879434","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K16879434","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K11925125","pert_iname":"BRD-K11925125","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)COC)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K11925125","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16789950","pert_iname":"BRD-K16789950","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K16789950","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13901498","pert_iname":"BRD-K13901498","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C","NameAliasMer":"BRD-K13901498","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15930345","pert_iname":"BRD-K15930345","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CC1CC1","NameAliasMer":"BRD-K15930345","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20073772","pert_iname":"BRD-K20073772","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K20073772","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14266419","pert_iname":"BRD-K14266419","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K14266419","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14250524","pert_iname":"BRD-K14250524","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C","NameAliasMer":"BRD-K14250524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18801549","pert_iname":"BRD-K18801549","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C2=O)OC)C(=O)c2cccnc2)c1","NameAliasMer":"BRD-K18801549","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18084996","pert_iname":"BRD-K18084996","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1cnccn1","NameAliasMer":"BRD-K18084996","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14081852","pert_iname":"BRD-K14081852","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@@H]1C","NameAliasMer":"BRD-K14081852","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13803936","pert_iname":"BRD-K13803936","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)C1CCC1","NameAliasMer":"BRD-K13803936","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18783332","pert_iname":"BRD-K18783332","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K18783332","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16279128","pert_iname":"BRD-K16279128","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccc(OC)cc2)C[C@H]1C","NameAliasMer":"BRD-K16279128","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18268126","pert_iname":"BRD-K18268126","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C","NameAliasMer":"BRD-K18268126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16551475","pert_iname":"BRD-K16551475","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C","NameAliasMer":"BRD-K16551475","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19142902","pert_iname":"BRD-K19142902","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K19142902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21765169","pert_iname":"BRD-K21765169","canonical_smiles":"CO[C@@H]1[C@@H](C)CN(CC2CC2)[C@@H](C)COc2cc(ccc2C(=O)N(C)C1)NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K21765169","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15502859","pert_iname":"BRD-K15502859","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1ccccn1","NameAliasMer":"BRD-K15502859","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18253469","pert_iname":"BRD-K18253469","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)NC(C)C","NameAliasMer":"BRD-K18253469","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16502264","pert_iname":"BRD-K16502264","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K16502264","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20110031","pert_iname":"BRD-K20110031","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)Cc1cccnc1","NameAliasMer":"BRD-K20110031","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13715646","pert_iname":"BRD-K13715646","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C[C@H]1C)C(C)=O","NameAliasMer":"BRD-K13715646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13672060","pert_iname":"BRD-K13672060","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K13672060","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16526787","pert_iname":"BRD-K16526787","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3cncnc3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K16526787","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13646706","pert_iname":"BRD-K13646706","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C","NameAliasMer":"BRD-K13646706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13204142","pert_iname":"BRD-K13204142","canonical_smiles":"CCCNC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccccc3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K13204142","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13567350","pert_iname":"BRD-K13567350","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)Nc3c(C)noc3C)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K13567350","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18688395","pert_iname":"BRD-K18688395","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3cncnc3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K18688395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12328371","pert_iname":"BRD-K12328371","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)c1cnccn1","NameAliasMer":"BRD-K12328371","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12411112","pert_iname":"BRD-K12411112","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccccc1F","NameAliasMer":"BRD-K12411112","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19225848","pert_iname":"BRD-K19225848","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C","NameAliasMer":"BRD-K19225848","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21327356","pert_iname":"BRD-K21327356","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K21327356","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18181387","pert_iname":"BRD-K18181387","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NS(=O)(=O)CC)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K18181387","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18179332","pert_iname":"BRD-K18179332","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K18179332","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16715205","pert_iname":"BRD-K16715205","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C","NameAliasMer":"BRD-K16715205","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12607407","pert_iname":"BRD-K12607407","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)c1ccccn1","NameAliasMer":"BRD-K12607407","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16207499","pert_iname":"BRD-K16207499","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K16207499","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20530300","pert_iname":"BRD-K20530300","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccncc3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K20530300","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20735575","pert_iname":"BRD-K20735575","canonical_smiles":"CCC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K20735575","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16267084","pert_iname":"BRD-K16267084","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K16267084","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18070214","pert_iname":"BRD-K18070214","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K18070214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20051655","pert_iname":"BRD-K20051655","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C","NameAliasMer":"BRD-K20051655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13267130","pert_iname":"BRD-K13267130","canonical_smiles":"CCCN1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K13267130","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18657361","pert_iname":"BRD-K18657361","canonical_smiles":"CCCNC(=O)Nc1ccc2c(OC[C@@H](C)N(CC3CCCC3)C[C@@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K18657361","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21990363","pert_iname":"BRD-K21990363","canonical_smiles":"CCCNC(=O)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K21990363","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20724649","pert_iname":"BRD-K20724649","canonical_smiles":"CCCNC(=O)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K20724649","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21635266","pert_iname":"BRD-K21635266","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3cncnc3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K21635266","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21332842","pert_iname":"BRD-K21332842","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K21332842","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21312826","pert_iname":"BRD-K21312826","canonical_smiles":"COCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K21312826","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17061569","pert_iname":"BRD-K17061569","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C","NameAliasMer":"BRD-K17061569","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13572796","pert_iname":"BRD-K13572796","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K13572796","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15615178","pert_iname":"BRD-K15615178","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(C[C@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K15615178","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14306031","pert_iname":"BRD-K14306031","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@H](C)N(CC3CCOCC3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K14306031","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17514980","pert_iname":"BRD-K17514980","canonical_smiles":"CCCNC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccccc3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K17514980","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15775306","pert_iname":"BRD-K15775306","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C[C@@H]1C)C(C)=O","NameAliasMer":"BRD-K15775306","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13543055","pert_iname":"BRD-K13543055","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccc3OC)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K13543055","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19045069","pert_iname":"BRD-K19045069","canonical_smiles":"COCC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccc3OC)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K19045069","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19457629","pert_iname":"BRD-K19457629","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K19457629","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K18562194","pert_iname":"BRD-K18562194","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K18562194","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K18435317","pert_iname":"BRD-K18435317","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1ccccn1","NameAliasMer":"BRD-K18435317","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K20810649","pert_iname":"BRD-K20810649","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K20810649","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15290974","pert_iname":"BRD-K15290974","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K15290974","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16518464","pert_iname":"BRD-K16518464","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(C)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K16518464","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21935128","pert_iname":"BRD-K21935128","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K21935128","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13551202","pert_iname":"BRD-K13551202","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)NC(C)C","NameAliasMer":"BRD-K13551202","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15879529","pert_iname":"BRD-K15879529","canonical_smiles":"CCCN1C[C@@H](C)[C@H](CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]1C)OC","NameAliasMer":"BRD-K15879529","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15047839","pert_iname":"BRD-K15047839","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C","NameAliasMer":"BRD-K15047839","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14082333","pert_iname":"BRD-K14082333","canonical_smiles":"CCC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)NC(C)C","NameAliasMer":"BRD-K14082333","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15800236","pert_iname":"BRD-K15800236","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(Oc4ccccc4)cc3)ccc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K15800236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15792876","pert_iname":"BRD-K15792876","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(Cc3ccccc3F)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K15792876","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19852577","pert_iname":"BRD-K19852577","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K19852577","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20714346","pert_iname":"BRD-K20714346","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C","NameAliasMer":"BRD-K20714346","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15087476","pert_iname":"BRD-K15087476","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CC1","NameAliasMer":"BRD-K15087476","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12226398","pert_iname":"BRD-K12226398","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C","NameAliasMer":"BRD-K12226398","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20495487","pert_iname":"BRD-K20495487","canonical_smiles":"CO[C@@H]1[C@@H](C)CN(C)[C@H](C)COc2cc(ccc2C(=O)N(C)C1)NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K20495487","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20253608","pert_iname":"BRD-K20253608","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K20253608","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14019014","pert_iname":"BRD-K14019014","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K14019014","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14763154","pert_iname":"BRD-K14763154","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K14763154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17482709","pert_iname":"BRD-K17482709","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K17482709","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19710723","pert_iname":"BRD-K19710723","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K19710723","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14702616","pert_iname":"BRD-K14702616","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4OCOc4c3)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K14702616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15532741","pert_iname":"BRD-K15532741","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K15532741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17367110","pert_iname":"BRD-K17367110","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K17367110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13922961","pert_iname":"BRD-K13922961","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K13922961","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21443215","pert_iname":"BRD-K21443215","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K21443215","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15478481","pert_iname":"BRD-K15478481","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(cc3)-c3ccccc3)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K15478481","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16268355","pert_iname":"BRD-K16268355","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K16268355","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19327124","pert_iname":"BRD-K19327124","canonical_smiles":"CCCNC(=O)Nc1ccc2c(OC[C@H](C)N(CC3CCCC3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K19327124","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19320442","pert_iname":"BRD-K19320442","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(C)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K19320442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17405621","pert_iname":"BRD-K17405621","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccncc1","NameAliasMer":"BRD-K17405621","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12015168","pert_iname":"BRD-K12015168","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(C)=O","NameAliasMer":"BRD-K12015168","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20435953","pert_iname":"BRD-K20435953","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC)C(=O)c1ccncc1","NameAliasMer":"BRD-K20435953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19161227","pert_iname":"BRD-K19161227","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(OC)c2)C[C@H]1C","NameAliasMer":"BRD-K19161227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20184768","pert_iname":"BRD-K20184768","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H](C)N(C)C[C@H]1C","NameAliasMer":"BRD-K20184768","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12399715","pert_iname":"BRD-K12399715","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)C1CCCCC1","NameAliasMer":"BRD-K12399715","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12708839","pert_iname":"BRD-K12708839","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C","NameAliasMer":"BRD-K12708839","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14925361","pert_iname":"BRD-K14925361","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(cc3)-c3ccccc3)ccc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K14925361","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12064774","pert_iname":"BRD-K12064774","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K12064774","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14671528","pert_iname":"BRD-K14671528","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(Oc4ccccc4)c3)cc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K14671528","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11781871","pert_iname":"BRD-K11781871","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC)C(=O)CN(C)C","NameAliasMer":"BRD-K11781871","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12397820","pert_iname":"BRD-K12397820","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(cc3)-c3ccccc3)ccc2OC[C@H](C)NC[C@H]1C","NameAliasMer":"BRD-K12397820","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11741103","pert_iname":"BRD-K11741103","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)NC[C@H]1C","NameAliasMer":"BRD-K11741103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15444511","pert_iname":"BRD-K15444511","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K15444511","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17293545","pert_iname":"BRD-K17293545","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K17293545","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17199106","pert_iname":"BRD-K17199106","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc4OCOc4c3)cc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K17199106","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15201964","pert_iname":"BRD-K15201964","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C","NameAliasMer":"BRD-K15201964","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12665145","pert_iname":"BRD-K12665145","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(C[C@@H]1C)C(=O)CN(C)C","NameAliasMer":"BRD-K12665145","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15128331","pert_iname":"BRD-K15128331","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(Cc3cncnc3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K15128331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17171256","pert_iname":"BRD-K17171256","canonical_smiles":"CCCNC(=O)Nc1ccc2OC[C@@H](C)N(Cc3ccncc3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K17171256","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13110695","pert_iname":"BRD-K13110695","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C[C@H]1C)C(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K13110695","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20071915","pert_iname":"BRD-K20071915","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C","NameAliasMer":"BRD-K20071915","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19139070","pert_iname":"BRD-K19139070","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2OC[C@H](C)NC[C@@H]1C","NameAliasMer":"BRD-K19139070","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11859767","pert_iname":"BRD-K11859767","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(C[C@@H](C)[C@@H](CN(C)C2=O)OC)C(=O)c2cnccn2)c1","NameAliasMer":"BRD-K11859767","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12702054","pert_iname":"BRD-K12702054","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(CC3CCCC3)C[C@@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K12702054","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20160406","pert_iname":"BRD-K20160406","canonical_smiles":"COCC(=O)N1C[C@H](C)[C@@H](CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K20160406","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12396271","pert_iname":"BRD-K12396271","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C[C@H]1C)C(=O)Nc1c(C)noc1C","NameAliasMer":"BRD-K12396271","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18345677","pert_iname":"BRD-K18345677","canonical_smiles":"CCC(=O)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H]1C)OC","NameAliasMer":"BRD-K18345677","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12120581","pert_iname":"BRD-K12120581","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C","NameAliasMer":"BRD-K12120581","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21450593","pert_iname":"BRD-K21450593","canonical_smiles":"CCCC(=O)Nc1ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H](C)[C@@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K21450593","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12097074","pert_iname":"BRD-K12097074","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C","NameAliasMer":"BRD-K12097074","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11726285","pert_iname":"BRD-K11726285","canonical_smiles":"COCC(=O)Nc1ccc2c(OC[C@H](C)N(C)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K11726285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14070721","pert_iname":"BRD-K14070721","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C[C@H]1C)C(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K14070721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20288742","pert_iname":"BRD-K20288742","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@H](C)N(Cc3nccs3)C[C@@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K20288742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13122423","pert_iname":"BRD-K13122423","canonical_smiles":"CCS(=O)(=O)Nc1ccc2OC[C@@H](C)N(Cc3nccs3)C[C@H](C)[C@H](CN(C)C(=O)c2c1)OC","NameAliasMer":"BRD-K13122423","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16079077","pert_iname":"BRD-K16079077","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C[C@@H]1C)C(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K16079077","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14778436","pert_iname":"BRD-K14778436","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3OC)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C","NameAliasMer":"BRD-K14778436","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14098658","pert_iname":"BRD-K14098658","canonical_smiles":"CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2OC[C@H](C)N(C)C[C@@H]1C","NameAliasMer":"BRD-K14098658","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19567079","pert_iname":"BRD-K19567079","canonical_smiles":"CCCN1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H]1C)OC","NameAliasMer":"BRD-K19567079","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17078647","pert_iname":"BRD-K17078647","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@H](C)N(Cc3ccccc3)C[C@H](C)[C@@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K17078647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20918933","pert_iname":"BRD-K20918933","canonical_smiles":"CCC(=O)Nc1ccc2c(OC[C@@H](C)N(Cc3ccccc3)C[C@@H](C)[C@H](CN(C)C2=O)OC)c1","NameAliasMer":"BRD-K20918933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14707716","pert_iname":"BRD-K14707716","canonical_smiles":"CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@@H](C)N(Cc2cocn2)C[C@@H]1C","NameAliasMer":"BRD-K14707716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34319349","pert_iname":"BRD-K34319349","canonical_smiles":"O=S(=O)(Cc1ccccc1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(cc1)-c1cccc(c1)C#N","NameAliasMer":"BRD-K34319349","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83013900","pert_iname":"BRD-K83013900","canonical_smiles":"COc1ccc2c3c([C@@H](CO)NC[C@]33CCN(CC3)S(=O)(=O)c3ccccc3)n(C)c2c1","NameAliasMer":"BRD-K83013900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67422388","pert_iname":"BRD-K67422388","canonical_smiles":"C[C@H](O)C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)Nc1ccccc1","NameAliasMer":"BRD-K67422388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00889002","pert_iname":"BRD-K00889002","canonical_smiles":"COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@@H]([C@H]2C1)c1ccc(cc1)-c1cccc(F)c1","NameAliasMer":"BRD-K00889002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45759552","pert_iname":"BRD-K45759552","canonical_smiles":"OC[C@@H]1[C@@H]([C@H]2CN(CCCCN12)C(=O)Nc1ccccc1)c1ccc(cc1)-c1cccc(c1)C#N","NameAliasMer":"BRD-K45759552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22481359","pert_iname":"BRD-K22481359","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K22481359","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18645499","pert_iname":"BRD-K18645499","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C=C[C@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K18645499","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14909006","pert_iname":"BRD-K14909006","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K14909006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19968781","pert_iname":"BRD-K19968781","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(Cc3ccccc3)nn2)CC[C@@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K19968781","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18452866","pert_iname":"BRD-K18452866","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@@H]1CO","NameAliasMer":"BRD-K18452866","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17474512","pert_iname":"BRD-K17474512","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(Cc3ccccc3)nn2)CC[C@@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K17474512","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13526564","pert_iname":"BRD-K13526564","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)CC[C@@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K13526564","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21864149","pert_iname":"BRD-K21864149","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1O[C@@H](CO)[C@H](NC(=O)CN2CCOCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K21864149","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18313650","pert_iname":"BRD-K18313650","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO","NameAliasMer":"BRD-K18313650","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24965236","pert_iname":"BRD-K24965236","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1","NameAliasMer":"BRD-K24965236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19776718","pert_iname":"BRD-K19776718","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO","NameAliasMer":"BRD-K19776718","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14868348","pert_iname":"BRD-K14868348","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2CCCCC2)CC[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K14868348","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23232542","pert_iname":"BRD-K23232542","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cccc(F)c2)C=C[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K23232542","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22870904","pert_iname":"BRD-K22870904","canonical_smiles":"COc1cccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)Nc3ccc(cc3)-c3ccccc3)O[C@H]2CO)c1","NameAliasMer":"BRD-K22870904","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13299646","pert_iname":"BRD-K13299646","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K13299646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14166654","pert_iname":"BRD-K14166654","canonical_smiles":"CCCNC(=O)N[C@@H]1CC[C@H](CC(=O)NC2CCC2)O[C@@H]1CO","NameAliasMer":"BRD-K14166654","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14719962","pert_iname":"BRD-K14719962","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccncc2)O[C@H]1CO","NameAliasMer":"BRD-K14719962","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14476597","pert_iname":"BRD-K14476597","canonical_smiles":"COC(=O)C[C@@H]1O[C@@H](CO)[C@H](NC(=O)c2ccccc2)C=C1","NameAliasMer":"BRD-K14476597","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14037093","pert_iname":"BRD-K14037093","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1C=C[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K14037093","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19009595","pert_iname":"BRD-K19009595","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2cnccn2)CC[C@@H]1NC(=O)C1CCC1","NameAliasMer":"BRD-K19009595","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14451397","pert_iname":"BRD-K14451397","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-K14451397","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15099225","pert_iname":"BRD-K15099225","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@@H]1NC(=O)C1CCCCC1","NameAliasMer":"BRD-K15099225","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23197669","pert_iname":"BRD-K23197669","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)c3cc(Cl)cc(Cl)c3)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K23197669","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24377650","pert_iname":"BRD-K24377650","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K24377650","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20846358","pert_iname":"BRD-K20846358","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccccc2F)CC[C@@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K20846358","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23956044","pert_iname":"BRD-K23956044","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2nccs2)C=C[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K23956044","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23591737","pert_iname":"BRD-K23591737","canonical_smiles":"NCC[C@H]1CC[C@H](NC(=O)Cc2ccncc2)[C@@H](CO)O1","NameAliasMer":"BRD-K23591737","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17300786","pert_iname":"BRD-K17300786","canonical_smiles":"CC(C)c1cn(CC[C@@H]2CC[C@H](NC(=O)c3cccc(F)c3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K17300786","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14695590","pert_iname":"BRD-K14695590","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K14695590","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21206585","pert_iname":"BRD-K21206585","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCCCC2)C=C[C@@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K21206585","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18623962","pert_iname":"BRD-K18623962","canonical_smiles":"COc1ccc(cc1)-c1cn(CC[C@H]2CC[C@H](N)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K18623962","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19755525","pert_iname":"BRD-K19755525","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)-c2ccccc2F)CC[C@H]1NC(=O)Nc1ccc(Cl)cc1","NameAliasMer":"BRD-K19755525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22045035","pert_iname":"BRD-K22045035","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)Cc2ccccn2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K22045035","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18316646","pert_iname":"BRD-K18316646","canonical_smiles":"Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CCn2cc(nn2)-c2ccc(F)cc2)O[C@@H]1CO","NameAliasMer":"BRD-K18316646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13267677","pert_iname":"BRD-K13267677","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(O)=O)O[C@H]1CO","NameAliasMer":"BRD-K13267677","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21449711","pert_iname":"BRD-K21449711","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)C=C[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K21449711","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14255526","pert_iname":"BRD-K14255526","canonical_smiles":"CCCNC(=O)N[C@H]1CC[C@@H](CC(=O)NC2CCC2)O[C@@H]1CO","NameAliasMer":"BRD-K14255526","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13938991","pert_iname":"BRD-K13938991","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2ccc3OCOc3c2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K13938991","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17136501","pert_iname":"BRD-K17136501","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)C=C[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K17136501","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13257316","pert_iname":"BRD-K13257316","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K13257316","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18176829","pert_iname":"BRD-K18176829","canonical_smiles":"CCC(=O)N[C@H]1CC[C@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K18176829","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15609977","pert_iname":"BRD-K15609977","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K15609977","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17940097","pert_iname":"BRD-K17940097","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K17940097","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13534347","pert_iname":"BRD-K13534347","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2ccccc2F)CC[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K13534347","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24825509","pert_iname":"BRD-K24825509","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)-c2ccccc2F)CC[C@H]1NC(=O)Cc1ccncc1","NameAliasMer":"BRD-K24825509","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19734887","pert_iname":"BRD-K19734887","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1","NameAliasMer":"BRD-K19734887","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24978625","pert_iname":"BRD-K24978625","canonical_smiles":"N[C@@H]1CC[C@@H](CCn2cc(nn2)C2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K24978625","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17708304","pert_iname":"BRD-K17708304","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(Cc3ccccc3)nn2)CC[C@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K17708304","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18888894","pert_iname":"BRD-K18888894","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K18888894","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23836639","pert_iname":"BRD-K23836639","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCCCC2)CC[C@@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K23836639","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20501114","pert_iname":"BRD-K20501114","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1","NameAliasMer":"BRD-K20501114","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19603900","pert_iname":"BRD-K19603900","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K19603900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14536501","pert_iname":"BRD-K14536501","canonical_smiles":"CCCc1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K14536501","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17303020","pert_iname":"BRD-K17303020","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K17303020","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13817284","pert_iname":"BRD-K13817284","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K13817284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13792178","pert_iname":"BRD-K13792178","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCOCC2)C=C[C@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K13792178","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24156533","pert_iname":"BRD-K24156533","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K24156533","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20586104","pert_iname":"BRD-K20586104","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K20586104","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24743998","pert_iname":"BRD-K24743998","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)-c2ccccn2)CC[C@@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K24743998","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17060750","pert_iname":"BRD-K17060750","canonical_smiles":"CN(C)CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)Nc2ccc(F)cc2)O[C@H]1CO","NameAliasMer":"BRD-K17060750","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15282657","pert_iname":"BRD-K15282657","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cccc(F)c2)CC[C@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K15282657","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15694916","pert_iname":"BRD-K15694916","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@@H](NC(=O)NC2CCCC2)[C@H](CO)O1","NameAliasMer":"BRD-K15694916","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23614490","pert_iname":"BRD-K23614490","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccc(F)cc2)O[C@@H]1CO","NameAliasMer":"BRD-K23614490","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23556321","pert_iname":"BRD-K23556321","canonical_smiles":"COC(=O)C[C@H]1O[C@H](CO)[C@H](NC(=O)c2ccccc2)C=C1","NameAliasMer":"BRD-K23556321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21897482","pert_iname":"BRD-K21897482","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@H]1CO","NameAliasMer":"BRD-K21897482","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22748970","pert_iname":"BRD-K22748970","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)C2CCOCC2)CC[C@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K22748970","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13888422","pert_iname":"BRD-K13888422","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1C=C[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K13888422","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17659275","pert_iname":"BRD-K17659275","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)C2CCOCC2)CC[C@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K17659275","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23553911","pert_iname":"BRD-K23553911","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCNC(=O)c2ccc3OCOc3c2)O[C@H]1CO","NameAliasMer":"BRD-K23553911","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22039769","pert_iname":"BRD-K22039769","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@H]1CO","NameAliasMer":"BRD-K22039769","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23361743","pert_iname":"BRD-K23361743","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)C2CCCCC2)CC[C@@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K23361743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17482962","pert_iname":"BRD-K17482962","canonical_smiles":"CCCc1cn(CC[C@H]2CC[C@@H](NC(=O)C3CCCCC3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K17482962","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21595913","pert_iname":"BRD-K21595913","canonical_smiles":"CCCc1cn(CC[C@H]2CC[C@H](NC(=O)C3CCCCC3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K21595913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23280067","pert_iname":"BRD-K23280067","canonical_smiles":"C[C@H](NC(=O)C[C@H]1O[C@H](CO)[C@@H](NC(=O)CN2CCOCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K23280067","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22293608","pert_iname":"BRD-K22293608","canonical_smiles":"OC[C@@H]1O[C@@H](CC(O)=O)C=C[C@H]1NC(=O)Nc1ccccc1","NameAliasMer":"BRD-K22293608","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20271299","pert_iname":"BRD-K20271299","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2nccs2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K20271299","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22071228","pert_iname":"BRD-K22071228","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K22071228","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14087001","pert_iname":"BRD-K14087001","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2Cc3ccccc3C2)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K14087001","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14364923","pert_iname":"BRD-K14364923","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCCCC2)CC[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K14364923","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15867859","pert_iname":"BRD-K15867859","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccncc2)CC[C@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K15867859","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23440419","pert_iname":"BRD-K23440419","canonical_smiles":"CCCNC(=O)N[C@H]1C=C[C@@H](CC(=O)NC2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K23440419","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14211116","pert_iname":"BRD-K14211116","canonical_smiles":"CC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@H]1CO","NameAliasMer":"BRD-K14211116","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17675924","pert_iname":"BRD-K17675924","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)CCN3CCCCC3)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K17675924","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13859368","pert_iname":"BRD-K13859368","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)C2CC2)CC[C@@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K13859368","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17441474","pert_iname":"BRD-K17441474","canonical_smiles":"COC(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)c2ccccc2)C=C1","NameAliasMer":"BRD-K17441474","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13849122","pert_iname":"BRD-K13849122","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)C2CC2)CC[C@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K13849122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21841771","pert_iname":"BRD-K21841771","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)Cc2ccccn2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K21841771","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17209411","pert_iname":"BRD-K17209411","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)C=C[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K17209411","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13564884","pert_iname":"BRD-K13564884","canonical_smiles":"NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1","NameAliasMer":"BRD-K13564884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19958830","pert_iname":"BRD-K19958830","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2CC[C@H](NC(=O)c3cccc(F)c3)[C@@H](CO)O2)cc1","NameAliasMer":"BRD-K19958830","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21568472","pert_iname":"BRD-K21568472","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc3OCOc3c2)CC[C@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K21568472","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20264945","pert_iname":"BRD-K20264945","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K20264945","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14181473","pert_iname":"BRD-K14181473","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)-c2cccnc2)O[C@H]1CO","NameAliasMer":"BRD-K14181473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22672200","pert_iname":"BRD-K22672200","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K22672200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24512597","pert_iname":"BRD-K24512597","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2nccs2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K24512597","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17245631","pert_iname":"BRD-K17245631","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K17245631","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24599650","pert_iname":"BRD-K24599650","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)Nc2cc(F)ccc2F)CC[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K24599650","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16943897","pert_iname":"BRD-K16943897","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K16943897","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16251850","pert_iname":"BRD-K16251850","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K16251850","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14245433","pert_iname":"BRD-K14245433","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)C2CC2)CC[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K14245433","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24565713","pert_iname":"BRD-K24565713","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1O[C@H](CO)[C@H](NS(=O)(=O)c2cccc(F)c2)C=C1)c1ccccc1","NameAliasMer":"BRD-K24565713","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22377875","pert_iname":"BRD-K22377875","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2ccccc2)CC[C@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K22377875","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24554824","pert_iname":"BRD-K24554824","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccncc2)CC[C@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K24554824","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20368781","pert_iname":"BRD-K20368781","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)Nc1ccccc1F","NameAliasMer":"BRD-K20368781","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16247913","pert_iname":"BRD-K16247913","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccc(F)c2)C=C[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K16247913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22537050","pert_iname":"BRD-K22537050","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@H](NC(=O)NC2CCCC2)[C@H](CO)O1","NameAliasMer":"BRD-K22537050","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24554242","pert_iname":"BRD-K24554242","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1","NameAliasMer":"BRD-K24554242","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16919185","pert_iname":"BRD-K16919185","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@H](CCn2cc(nn2)-c2ccccc2OC)O[C@@H]1CO","NameAliasMer":"BRD-K16919185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20984459","pert_iname":"BRD-K20984459","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C=C[C@@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K20984459","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20745677","pert_iname":"BRD-K20745677","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K20745677","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23047495","pert_iname":"BRD-K23047495","canonical_smiles":"CCCNC(=O)N[C@@H]1CC[C@H](CC(=O)NC2CCC2)O[C@H]1CO","NameAliasMer":"BRD-K23047495","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20231471","pert_iname":"BRD-K20231471","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCOCC2)CC[C@H]1NC(=O)Cc1ccccc1","NameAliasMer":"BRD-K20231471","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20069402","pert_iname":"BRD-K20069402","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1","NameAliasMer":"BRD-K20069402","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20028734","pert_iname":"BRD-K20028734","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1","NameAliasMer":"BRD-K20028734","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19962165","pert_iname":"BRD-K19962165","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)C2CC2)CC[C@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K19962165","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22595044","pert_iname":"BRD-K22595044","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2ccccc2F)CC[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K22595044","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19930413","pert_iname":"BRD-K19930413","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2ccccc2F)CC[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K19930413","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20009653","pert_iname":"BRD-K20009653","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCNC(=O)c2ccc3OCOc3c2)O[C@H]1CO","NameAliasMer":"BRD-K20009653","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19764912","pert_iname":"BRD-K19764912","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCC2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K19764912","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18428988","pert_iname":"BRD-K18428988","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCCCC2)CC[C@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K18428988","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19652287","pert_iname":"BRD-K19652287","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccc(F)cc2)O[C@H]1CO","NameAliasMer":"BRD-K19652287","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21176869","pert_iname":"BRD-K21176869","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCN2CCCC2)CC[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K21176869","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22137463","pert_iname":"BRD-K22137463","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2Cl)CC[C@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K22137463","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15160749","pert_iname":"BRD-K15160749","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K15160749","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13488816","pert_iname":"BRD-K13488816","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCC2)C=C[C@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K13488816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24970278","pert_iname":"BRD-K24970278","canonical_smiles":"NCC[C@@H]1CC[C@@H](NC(=O)Cc2ccncc2)[C@H](CO)O1","NameAliasMer":"BRD-K24970278","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16937802","pert_iname":"BRD-K16937802","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2CC[C@H](NC(=O)c3cccc(F)c3)[C@H](CO)O2)cc1","NameAliasMer":"BRD-K16937802","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18197334","pert_iname":"BRD-K18197334","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCn3cc(nn3)-c3ccccn3)O[C@H]2CO)cc1","NameAliasMer":"BRD-K18197334","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18822985","pert_iname":"BRD-K18822985","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2CC[C@@H](NC(=O)c3cccc(F)c3)[C@H](CO)O2)cc1","NameAliasMer":"BRD-K18822985","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24529791","pert_iname":"BRD-K24529791","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K24529791","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16136457","pert_iname":"BRD-K16136457","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCOCC2)CC[C@H]1NC(=O)Cc1ccccc1","NameAliasMer":"BRD-K16136457","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24848743","pert_iname":"BRD-K24848743","canonical_smiles":"CCCNC(=O)N[C@H]1C=C[C@H](CC(=O)NC2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K24848743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24166534","pert_iname":"BRD-K24166534","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1","NameAliasMer":"BRD-K24166534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24514314","pert_iname":"BRD-K24514314","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)NC2CCCC2)[C@@H](CO)O1","NameAliasMer":"BRD-K24514314","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19527338","pert_iname":"BRD-K19527338","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCN2CCCC2)CC[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K19527338","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16255400","pert_iname":"BRD-K16255400","canonical_smiles":"CCCNC(=O)N[C@H]1C=C[C@H](CC(=O)NC2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K16255400","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19523037","pert_iname":"BRD-K19523037","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K19523037","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20542687","pert_iname":"BRD-K20542687","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)Cc2ccncc2)CC[C@@H]1NC(=O)Nc1cccc(F)c1","NameAliasMer":"BRD-K20542687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21986392","pert_iname":"BRD-K21986392","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1","NameAliasMer":"BRD-K21986392","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19502817","pert_iname":"BRD-K19502817","canonical_smiles":"CN(C)C(=O)C[C@H]1O[C@@H](CO)[C@H](NC(=O)Nc2cccc(F)c2)C=C1","NameAliasMer":"BRD-K19502817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22510845","pert_iname":"BRD-K22510845","canonical_smiles":"CN(C)C(=O)C[C@@H]1O[C@@H](CO)[C@@H](NC(=O)Nc2cccc(F)c2)C=C1","NameAliasMer":"BRD-K22510845","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21416096","pert_iname":"BRD-K21416096","canonical_smiles":"CC(C)NC(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)-c2ccc(F)cc2)O[C@H]1CO","NameAliasMer":"BRD-K21416096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21143905","pert_iname":"BRD-K21143905","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C=C[C@H]1NC(=O)Nc1ccccc1F","NameAliasMer":"BRD-K21143905","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13697445","pert_iname":"BRD-K13697445","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)-c2ccccc2OC)O[C@H]1CO","NameAliasMer":"BRD-K13697445","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21119095","pert_iname":"BRD-K21119095","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cccc(Cl)c2)[C@@H](CO)O1","NameAliasMer":"BRD-K21119095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19411393","pert_iname":"BRD-K19411393","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@H]1CO","NameAliasMer":"BRD-K19411393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21466747","pert_iname":"BRD-K21466747","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@H](NC(=O)NC2CCCC2)[C@@H](CO)O1","NameAliasMer":"BRD-K21466747","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20798215","pert_iname":"BRD-K20798215","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C=C[C@H]1NC(=O)Nc1ccccc1F","NameAliasMer":"BRD-K20798215","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19269952","pert_iname":"BRD-K19269952","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K19269952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14780713","pert_iname":"BRD-K14780713","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCn3cc(nn3)-c3ccccn3)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K14780713","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15940471","pert_iname":"BRD-K15940471","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCc2ccncc2)CC[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K15940471","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24502602","pert_iname":"BRD-K24502602","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)CCN2CCCCC2)CC[C@H]1NC(=O)Cc1cccnc1","NameAliasMer":"BRD-K24502602","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24499562","pert_iname":"BRD-K24499562","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)Nc2cc(F)ccc2F)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K24499562","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23342427","pert_iname":"BRD-K23342427","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)Nc2cc(F)ccc2F)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K23342427","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15708264","pert_iname":"BRD-K15708264","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@@H](CCNC(=O)Cc2ccccn2)O[C@H]1CO","NameAliasMer":"BRD-K15708264","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24496049","pert_iname":"BRD-K24496049","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC2CC2)C=C[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K24496049","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24479270","pert_iname":"BRD-K24479270","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNS(=O)(=O)c3ccccc3F)O[C@H]2CO)cc1","NameAliasMer":"BRD-K24479270","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19085288","pert_iname":"BRD-K19085288","canonical_smiles":"CCCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K19085288","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24471810","pert_iname":"BRD-K24471810","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)-c2ccccn2)CC[C@@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K24471810","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15607890","pert_iname":"BRD-K15607890","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCOCC2)CC[C@@H]1NC(=O)Cc1ccccc1","NameAliasMer":"BRD-K15607890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22668106","pert_iname":"BRD-K22668106","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCC2)C=C[C@@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K22668106","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23670243","pert_iname":"BRD-K23670243","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccc2F)C=C[C@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K23670243","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19227646","pert_iname":"BRD-K19227646","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@H](NC(=O)c2cccnc2)C=C1)c1ccccc1","NameAliasMer":"BRD-K19227646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22940496","pert_iname":"BRD-K22940496","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)C(C)C)O[C@H]1CO","NameAliasMer":"BRD-K22940496","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25016708","pert_iname":"BRD-K25016708","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC2CC2)C=C[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K25016708","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22698363","pert_iname":"BRD-K22698363","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccc(F)c2)CC[C@@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K22698363","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22508525","pert_iname":"BRD-K22508525","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc3OCOc3c2)CC[C@H]1NC(=O)Cc1cccnc1","NameAliasMer":"BRD-K22508525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25138450","pert_iname":"BRD-K25138450","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)CC1CC1","NameAliasMer":"BRD-K25138450","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18958510","pert_iname":"BRD-K18958510","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCCC2)CC[C@H]1NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K18958510","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24883912","pert_iname":"BRD-K24883912","canonical_smiles":"OC[C@@H]1O[C@H](CC(O)=O)C=C[C@H]1NC(=O)Nc1ccccc1","NameAliasMer":"BRD-K24883912","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13226207","pert_iname":"BRD-K13226207","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(Cc3ccccc3)nn2)CC[C@@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K13226207","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13401825","pert_iname":"BRD-K13401825","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCCCC2)C=C[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K13401825","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24047785","pert_iname":"BRD-K24047785","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1","NameAliasMer":"BRD-K24047785","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15322427","pert_iname":"BRD-K15322427","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)CC[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K15322427","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14375790","pert_iname":"BRD-K14375790","canonical_smiles":"CN(C)CC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCN2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K14375790","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22246901","pert_iname":"BRD-K22246901","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K22246901","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24343201","pert_iname":"BRD-K24343201","canonical_smiles":"CCCNC(=O)N[C@@H]1CC[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO","NameAliasMer":"BRD-K24343201","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19800225","pert_iname":"BRD-K19800225","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1O[C@H](CO)[C@H](NC(=O)CN2CCOCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K19800225","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17065706","pert_iname":"BRD-K17065706","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCc2ccccc2)CC[C@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K17065706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14246348","pert_iname":"BRD-K14246348","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccc2)CC[C@@H]1NC(=O)Nc1ccccc1F","NameAliasMer":"BRD-K14246348","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24124047","pert_iname":"BRD-K24124047","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2O[C@H](CO)[C@H](NC(=O)c3ccc4OCOc4c3)C=C2)cc1","NameAliasMer":"BRD-K24124047","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24284160","pert_iname":"BRD-K24284160","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1O[C@@H](CO)[C@H](NC(=O)c2cccnc2)C=C1)c1ccccc1","NameAliasMer":"BRD-K24284160","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17582293","pert_iname":"BRD-K17582293","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccncc2)CC[C@@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K17582293","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43435656","pert_iname":"BRD-K43435656","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)Cc2ccccn2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K43435656","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39649774","pert_iname":"BRD-K39649774","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)-c2ccccc2F)CC[C@@H]1NC(=O)Cc1ccncc1","NameAliasMer":"BRD-K39649774","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47170544","pert_iname":"BRD-K47170544","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)C=C[C@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K47170544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48332223","pert_iname":"BRD-K48332223","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2nccs2)C=C[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K48332223","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42526449","pert_iname":"BRD-K42526449","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO","NameAliasMer":"BRD-K42526449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47165178","pert_iname":"BRD-K47165178","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@H]1NS(=O)(=O)c1ccccc1Cl","NameAliasMer":"BRD-K47165178","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48299239","pert_iname":"BRD-K48299239","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K48299239","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49040541","pert_iname":"BRD-K49040541","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K49040541","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46161579","pert_iname":"BRD-K46161579","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCc2ccncc2)C=C[C@@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K46161579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41355839","pert_iname":"BRD-K41355839","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccncc2)C=C[C@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K41355839","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49303291","pert_iname":"BRD-K49303291","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)C2CCCCC2)CC[C@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1","NameAliasMer":"BRD-K49303291","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47109712","pert_iname":"BRD-K47109712","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K47109712","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46746774","pert_iname":"BRD-K46746774","canonical_smiles":"COCC(=O)N[C@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K46746774","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46308702","pert_iname":"BRD-K46308702","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2nccs2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K46308702","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45717258","pert_iname":"BRD-K45717258","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K45717258","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49507197","pert_iname":"BRD-K49507197","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K49507197","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45097650","pert_iname":"BRD-K45097650","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K45097650","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49415484","pert_iname":"BRD-K49415484","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccccc2F)CC[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K49415484","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48717228","pert_iname":"BRD-K48717228","canonical_smiles":"COc1cccc(c1)-c1cn(CC[C@H]2CC[C@H](NC(=O)CN(C)C)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K48717228","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44935022","pert_iname":"BRD-K44935022","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K44935022","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39328339","pert_iname":"BRD-K39328339","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO","NameAliasMer":"BRD-K39328339","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39326623","pert_iname":"BRD-K39326623","canonical_smiles":"CCCc1cn(CC[C@H]2CC[C@H](NC(=O)C3CCCCC3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K39326623","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39499927","pert_iname":"BRD-K39499927","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K39499927","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38403252","pert_iname":"BRD-K38403252","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K38403252","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49325049","pert_iname":"BRD-K49325049","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2Cc3ccccc3C2)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K49325049","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38189757","pert_iname":"BRD-K38189757","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1","NameAliasMer":"BRD-K38189757","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43966357","pert_iname":"BRD-K43966357","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K43966357","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43484052","pert_iname":"BRD-K43484052","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K43484052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40612106","pert_iname":"BRD-K40612106","canonical_smiles":"CN(C)Cc1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccc(cc3)-c3ccccc3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K40612106","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46476470","pert_iname":"BRD-K46476470","canonical_smiles":"COC(=O)C[C@@H]1CC[C@@H](NC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](CO)O1","NameAliasMer":"BRD-K46476470","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46428124","pert_iname":"BRD-K46428124","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2ccc3OCOc3c2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K46428124","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48052543","pert_iname":"BRD-K48052543","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2ccc(F)cc2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K48052543","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43896262","pert_iname":"BRD-K43896262","canonical_smiles":"COC(=O)C[C@@H]1CC[C@@H](NC(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](CO)O1","NameAliasMer":"BRD-K43896262","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47690679","pert_iname":"BRD-K47690679","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2ccc(F)cc2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K47690679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46298074","pert_iname":"BRD-K46298074","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)Nc2cc(F)ccc2F)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K46298074","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44664883","pert_iname":"BRD-K44664883","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)CC[C@@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K44664883","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38131403","pert_iname":"BRD-K38131403","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2O[C@@H](CO)[C@@H](NC(=O)c3ccc4OCOc4c3)C=C2)cc1","NameAliasMer":"BRD-K38131403","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39244231","pert_iname":"BRD-K39244231","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@@H](NC(=O)c2cccnc2)C=C1)c1ccccc1","NameAliasMer":"BRD-K39244231","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41026056","pert_iname":"BRD-K41026056","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO","NameAliasMer":"BRD-K41026056","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38084509","pert_iname":"BRD-K38084509","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)-c2ccccc2F)CC[C@H]1NC(=O)Cc1ccncc1","NameAliasMer":"BRD-K38084509","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47349976","pert_iname":"BRD-K47349976","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO","NameAliasMer":"BRD-K47349976","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44692299","pert_iname":"BRD-K44692299","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)C2CC2)CC[C@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K44692299","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49051633","pert_iname":"BRD-K49051633","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)C2CC2)CC[C@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K49051633","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49584388","pert_iname":"BRD-K49584388","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)C2CC2)CC[C@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K49584388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39979888","pert_iname":"BRD-K39979888","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@@H]1NC(=O)c1ccccc1","NameAliasMer":"BRD-K39979888","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44908610","pert_iname":"BRD-K44908610","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCCN2CCOCC2)C=C[C@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K44908610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49282125","pert_iname":"BRD-K49282125","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)CCN2CCCCC2)CC[C@H]1NC(=O)Cc1cccnc1","NameAliasMer":"BRD-K49282125","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38046923","pert_iname":"BRD-K38046923","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K38046923","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39223685","pert_iname":"BRD-K39223685","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCCC2)CC[C@@H]1NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K39223685","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47349225","pert_iname":"BRD-K47349225","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K47349225","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44177046","pert_iname":"BRD-K44177046","canonical_smiles":"COCC(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K44177046","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48171978","pert_iname":"BRD-K48171978","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2)CC[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K48171978","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48263613","pert_iname":"BRD-K48263613","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2Cc3ccccc3C2)C=C[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K48263613","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48129913","pert_iname":"BRD-K48129913","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO","NameAliasMer":"BRD-K48129913","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40685792","pert_iname":"BRD-K40685792","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccc(F)cc2)O[C@H]1CO","NameAliasMer":"BRD-K40685792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44126416","pert_iname":"BRD-K44126416","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(F)cc2)O[C@H]1CO","NameAliasMer":"BRD-K44126416","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47988839","pert_iname":"BRD-K47988839","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO","NameAliasMer":"BRD-K47988839","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49103536","pert_iname":"BRD-K49103536","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccncc2)O[C@@H]1CO","NameAliasMer":"BRD-K49103536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47980183","pert_iname":"BRD-K47980183","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K47980183","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45307863","pert_iname":"BRD-K45307863","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)C2CCOCC2)CC[C@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K45307863","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47707657","pert_iname":"BRD-K47707657","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K47707657","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42987166","pert_iname":"BRD-K42987166","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)C2CCCCC2)CC[C@@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K42987166","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47415214","pert_iname":"BRD-K47415214","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2nccs2)C=C[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K47415214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40816903","pert_iname":"BRD-K40816903","canonical_smiles":"CN(C)C(=O)C[C@@H]1O[C@@H](CO)[C@H](NC(=O)Nc2cccc(F)c2)C=C1","NameAliasMer":"BRD-K40816903","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45712538","pert_iname":"BRD-K45712538","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2nccs2)C=C[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K45712538","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46742113","pert_iname":"BRD-K46742113","canonical_smiles":"CC(C)NC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K46742113","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39206254","pert_iname":"BRD-K39206254","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCc2ccccc2)CC[C@@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K39206254","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38040305","pert_iname":"BRD-K38040305","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-K38040305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38752276","pert_iname":"BRD-K38752276","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@@H]1CO","NameAliasMer":"BRD-K38752276","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40116023","pert_iname":"BRD-K40116023","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCn3cc(nn3)-c3ccccn3)O[C@H]2CO)cc1","NameAliasMer":"BRD-K40116023","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42650945","pert_iname":"BRD-K42650945","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1","NameAliasMer":"BRD-K42650945","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46014233","pert_iname":"BRD-K46014233","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)Cc2ccccn2)O[C@H]1CO","NameAliasMer":"BRD-K46014233","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38972344","pert_iname":"BRD-K38972344","canonical_smiles":"NCC[C@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1","NameAliasMer":"BRD-K38972344","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47511177","pert_iname":"BRD-K47511177","canonical_smiles":"NCC[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1","NameAliasMer":"BRD-K47511177","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47370004","pert_iname":"BRD-K47370004","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NC2Cc3ccccc3C2)C=C[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K47370004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49467822","pert_iname":"BRD-K49467822","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)C=C[C@@H]1NC(=O)C1CCC1","NameAliasMer":"BRD-K49467822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45683404","pert_iname":"BRD-K45683404","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO","NameAliasMer":"BRD-K45683404","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49345010","pert_iname":"BRD-K49345010","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)c3cc(Cl)cc(Cl)c3)O[C@H]2CO)cc1","NameAliasMer":"BRD-K49345010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45665532","pert_iname":"BRD-K45665532","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCN2CCCCC2)CC[C@H]1NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K45665532","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47410882","pert_iname":"BRD-K47410882","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(nn2)-c2ccccc2OC)O[C@@H]1CO","NameAliasMer":"BRD-K47410882","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39498165","pert_iname":"BRD-K39498165","canonical_smiles":"Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCn2cc(nn2)-c2ccc(F)cc2)O[C@@H]1CO","NameAliasMer":"BRD-K39498165","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43495666","pert_iname":"BRD-K43495666","canonical_smiles":"COc1cccc(c1)-c1cn(CC[C@@H]2CC[C@H](NC(=O)CN(C)C)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K43495666","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45589340","pert_iname":"BRD-K45589340","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cccc(F)c2)CC[C@@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K45589340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49159670","pert_iname":"BRD-K49159670","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cccc(Cl)c2)[C@H](CO)O1","NameAliasMer":"BRD-K49159670","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41327620","pert_iname":"BRD-K41327620","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@H]1CO","NameAliasMer":"BRD-K41327620","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41451401","pert_iname":"BRD-K41451401","canonical_smiles":"N[C@H]1CC[C@H](CCn2cc(nn2)C2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K41451401","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45537529","pert_iname":"BRD-K45537529","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccccc2)CC[C@H]1NC(=O)Nc1ccccc1F","NameAliasMer":"BRD-K45537529","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44520987","pert_iname":"BRD-K44520987","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K44520987","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42966513","pert_iname":"BRD-K42966513","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K42966513","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41888813","pert_iname":"BRD-K41888813","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@H](NC(=O)c2cccnc2)C=C1)c1ccccc1","NameAliasMer":"BRD-K41888813","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42486632","pert_iname":"BRD-K42486632","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K42486632","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45631723","pert_iname":"BRD-K45631723","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2ccccc2)C=C[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K45631723","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41993678","pert_iname":"BRD-K41993678","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K41993678","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38966099","pert_iname":"BRD-K38966099","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2ccccc2)C=C[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K38966099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43192646","pert_iname":"BRD-K43192646","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)C=C[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K43192646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45073068","pert_iname":"BRD-K45073068","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2CC[C@@H](NC(=O)Nc3ccc4OCOc4c3)[C@H](CO)O2)cc1","NameAliasMer":"BRD-K45073068","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40697889","pert_iname":"BRD-K40697889","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@H]1NC(=O)C1CCCCC1","NameAliasMer":"BRD-K40697889","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38947493","pert_iname":"BRD-K38947493","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@H]1NC(=O)C1CCCCC1","NameAliasMer":"BRD-K38947493","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48749255","pert_iname":"BRD-K48749255","canonical_smiles":"CC(C)NC(=O)N[C@H]1CC[C@H](CCn2cc(nn2)-c2ccc(F)cc2)O[C@H]1CO","NameAliasMer":"BRD-K48749255","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45472595","pert_iname":"BRD-K45472595","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@@H]1CO","NameAliasMer":"BRD-K45472595","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41532285","pert_iname":"BRD-K41532285","canonical_smiles":"COC(=O)C[C@@H]1CC[C@H](NC(=O)c2ccccc2)[C@H](CO)O1","NameAliasMer":"BRD-K41532285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45428339","pert_iname":"BRD-K45428339","canonical_smiles":"CC(C)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO","NameAliasMer":"BRD-K45428339","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40621788","pert_iname":"BRD-K40621788","canonical_smiles":"CN(C)C(=O)C[C@H]1CC[C@H](NC(=O)NC2CCCC2)[C@H](CO)O1","NameAliasMer":"BRD-K40621788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41492504","pert_iname":"BRD-K41492504","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCC2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K41492504","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45343543","pert_iname":"BRD-K45343543","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@H]1CO","NameAliasMer":"BRD-K45343543","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42785890","pert_iname":"BRD-K42785890","canonical_smiles":"CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO","NameAliasMer":"BRD-K42785890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45318035","pert_iname":"BRD-K45318035","canonical_smiles":"CCCc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K45318035","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46603043","pert_iname":"BRD-K46603043","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K46603043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38946705","pert_iname":"BRD-K38946705","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2ccccc2Cl)CC[C@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K38946705","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40838215","pert_iname":"BRD-K40838215","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@H](CCn3cc(nn3)-c3ccccn3)O[C@H]2CO)cc1","NameAliasMer":"BRD-K40838215","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48556518","pert_iname":"BRD-K48556518","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)CC[C@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K48556518","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45893504","pert_iname":"BRD-K45893504","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNS(=O)(=O)c3ccccc3F)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K45893504","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38929571","pert_iname":"BRD-K38929571","canonical_smiles":"COC(=O)C[C@@H]1O[C@H](CO)[C@H](NS(=O)(=O)c2ccc(OC)cc2)C=C1","NameAliasMer":"BRD-K38929571","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41707029","pert_iname":"BRD-K41707029","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)-c2cccc(F)c2)CC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-K41707029","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40565784","pert_iname":"BRD-K40565784","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccccc2)CC[C@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K40565784","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38791044","pert_iname":"BRD-K38791044","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K38791044","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45522895","pert_iname":"BRD-K45522895","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccccc2)CC[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K45522895","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47794327","pert_iname":"BRD-K47794327","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2)CC[C@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K47794327","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40548004","pert_iname":"BRD-K40548004","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2ccccc2F)CC[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K40548004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44458042","pert_iname":"BRD-K44458042","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)Nc1ccccc1F","NameAliasMer":"BRD-K44458042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40485332","pert_iname":"BRD-K40485332","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)-c2ccccn2)CC[C@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K40485332","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40935524","pert_iname":"BRD-K40935524","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccc(F)cc2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K40935524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42385001","pert_iname":"BRD-K42385001","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2nccs2)CC[C@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K42385001","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40738002","pert_iname":"BRD-K40738002","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@H]1NC(=O)NC1CCCCC1","NameAliasMer":"BRD-K40738002","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42697646","pert_iname":"BRD-K42697646","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2ccc(F)cc2)CC[C@@H]1NS(=O)(=O)c1ccccc1F","NameAliasMer":"BRD-K42697646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45289917","pert_iname":"BRD-K45289917","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@@H]1NC(=O)C1CCCCC1","NameAliasMer":"BRD-K45289917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44549496","pert_iname":"BRD-K44549496","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC2CC2)C=C[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K44549496","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40630587","pert_iname":"BRD-K40630587","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2cnccn2)CC[C@H]1NC(=O)C1CCC1","NameAliasMer":"BRD-K40630587","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47482563","pert_iname":"BRD-K47482563","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2)CC[C@@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K47482563","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42769174","pert_iname":"BRD-K42769174","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCN2CCCC2)C=C[C@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K42769174","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45495792","pert_iname":"BRD-K45495792","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K45495792","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44779670","pert_iname":"BRD-K44779670","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K44779670","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43922968","pert_iname":"BRD-K43922968","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K43922968","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41690760","pert_iname":"BRD-K41690760","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)C=C[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K41690760","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49298555","pert_iname":"BRD-K49298555","canonical_smiles":"CCCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K49298555","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38650960","pert_iname":"BRD-K38650960","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-K38650960","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39715006","pert_iname":"BRD-K39715006","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2nccs2)CC[C@@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K39715006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38615567","pert_iname":"BRD-K38615567","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCCC2)CC[C@H]1NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K38615567","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45037973","pert_iname":"BRD-K45037973","canonical_smiles":"CC(C)NC(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1","NameAliasMer":"BRD-K45037973","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43381631","pert_iname":"BRD-K43381631","canonical_smiles":"OC[C@@H]1O[C@@H](CC[C@@H]1NC(=O)c1ccccc1)CC(=O)Nc1ccc(cc1)-c1ccccc1","NameAliasMer":"BRD-K43381631","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40418847","pert_iname":"BRD-K40418847","canonical_smiles":"COc1ccc(cc1)-c1cn(CC[C@H]2CC[C@@H](N)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K40418847","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45952474","pert_iname":"BRD-K45952474","canonical_smiles":"CC(C)c1cn(CC[C@@H]2CC[C@H](NC(=O)c3cccc(F)c3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K45952474","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42361742","pert_iname":"BRD-K42361742","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2ccccc2)C=C[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K42361742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42776812","pert_iname":"BRD-K42776812","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)CCN2CCCCC2)CC[C@@H]1NC(=O)Cc1cccnc1","NameAliasMer":"BRD-K42776812","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41719870","pert_iname":"BRD-K41719870","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)CC[C@@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K41719870","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45076286","pert_iname":"BRD-K45076286","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCCCC2)C=C[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K45076286","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41655405","pert_iname":"BRD-K41655405","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)CC[C@H]1NC(=O)Cc1cccnc1","NameAliasMer":"BRD-K41655405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43364707","pert_iname":"BRD-K43364707","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2O[C@@H](CO)[C@H](NC(=O)c3ccc4OCOc4c3)C=C2)cc1","NameAliasMer":"BRD-K43364707","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45013233","pert_iname":"BRD-K45013233","canonical_smiles":"CC(C)NC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@@H]1CO","NameAliasMer":"BRD-K45013233","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43989220","pert_iname":"BRD-K43989220","canonical_smiles":"NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1","NameAliasMer":"BRD-K43989220","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48195722","pert_iname":"BRD-K48195722","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@H](NC(=O)Nc2c(C)noc2C)[C@@H](CO)O1","NameAliasMer":"BRD-K48195722","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44512951","pert_iname":"BRD-K44512951","canonical_smiles":"COC(=O)C[C@H]1CC[C@H](NC(=O)c2ccccc2)[C@H](CO)O1","NameAliasMer":"BRD-K44512951","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47801291","pert_iname":"BRD-K47801291","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@@H](NC(=O)Nc2c(C)noc2C)[C@@H](CO)O1","NameAliasMer":"BRD-K47801291","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43926323","pert_iname":"BRD-K43926323","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCOCC2)C=C[C@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K43926323","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48880196","pert_iname":"BRD-K48880196","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2ccc3OCOc3c2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K48880196","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43889095","pert_iname":"BRD-K43889095","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)C=C[C@@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K43889095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44652223","pert_iname":"BRD-K44652223","canonical_smiles":"CC(C)c1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K44652223","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43872193","pert_iname":"BRD-K43872193","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K43872193","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42814713","pert_iname":"BRD-K42814713","canonical_smiles":"CC(C)c1cn(CC[C@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K42814713","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39547688","pert_iname":"BRD-K39547688","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1","NameAliasMer":"BRD-K39547688","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46458719","pert_iname":"BRD-K46458719","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2CC[C@H](NC(=O)CN(C)C)[C@H](CO)O2)cc1","NameAliasMer":"BRD-K46458719","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43375231","pert_iname":"BRD-K43375231","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCOCC2)CC[C@@H]1NC(=O)Cc1ccccc1","NameAliasMer":"BRD-K43375231","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40490682","pert_iname":"BRD-K40490682","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCc2ccncc2)CC[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K40490682","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48389907","pert_iname":"BRD-K48389907","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCNC(=O)c2ccc3OCOc3c2)O[C@@H]1CO","NameAliasMer":"BRD-K48389907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44864058","pert_iname":"BRD-K44864058","canonical_smiles":"CC(C)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO","NameAliasMer":"BRD-K44864058","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40143134","pert_iname":"BRD-K40143134","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)C=C[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K40143134","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41006887","pert_iname":"BRD-K41006887","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)C2CCCCC2)CC[C@@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1","NameAliasMer":"BRD-K41006887","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41031262","pert_iname":"BRD-K41031262","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCCCC2)CC[C@@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K41031262","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43548664","pert_iname":"BRD-K43548664","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccc2)CC[C@@H]1NC(=O)Nc1ccccc1F","NameAliasMer":"BRD-K43548664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47348275","pert_iname":"BRD-K47348275","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NC2CCC2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K47348275","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46623934","pert_iname":"BRD-K46623934","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2CCCCC2)CC[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K46623934","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43023353","pert_iname":"BRD-K43023353","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@@H]1NS(=O)(=O)c1ccccc1Cl","NameAliasMer":"BRD-K43023353","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47285393","pert_iname":"BRD-K47285393","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)CC[C@@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K47285393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42995703","pert_iname":"BRD-K42995703","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccncn2)O[C@@H]1CO","NameAliasMer":"BRD-K42995703","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44921931","pert_iname":"BRD-K44921931","canonical_smiles":"CCCNC(=O)N[C@H]1CC[C@H](CC(=O)NC2CCC2)O[C@@H]1CO","NameAliasMer":"BRD-K44921931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47217000","pert_iname":"BRD-K47217000","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCNC(=O)c2ccc3OCOc3c2)O[C@@H]1CO","NameAliasMer":"BRD-K47217000","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47212522","pert_iname":"BRD-K47212522","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccc(F)c2)C=C[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K47212522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44713204","pert_iname":"BRD-K44713204","canonical_smiles":"COC(=O)C[C@H]1O[C@@H](CO)[C@H](NC(=O)c2ccccc2)C=C1","NameAliasMer":"BRD-K44713204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43336921","pert_iname":"BRD-K43336921","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)-c2ccccn2)CC[C@H]1NS(=O)(=O)c1cccc(Cl)c1","NameAliasMer":"BRD-K43336921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47087435","pert_iname":"BRD-K47087435","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K47087435","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K48207398","pert_iname":"BRD-K48207398","canonical_smiles":"C[C@H](NC(=O)C[C@H]1O[C@@H](CO)[C@H](NS(=O)(=O)c2cccc(F)c2)C=C1)c1ccccc1","NameAliasMer":"BRD-K48207398","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45713337","pert_iname":"BRD-K45713337","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccncc2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K45713337","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39863565","pert_iname":"BRD-K39863565","canonical_smiles":"CC(C)NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO","NameAliasMer":"BRD-K39863565","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K43535770","pert_iname":"BRD-K43535770","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K43535770","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44494409","pert_iname":"BRD-K44494409","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCc2ccncc2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K44494409","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54790089","pert_iname":"BRD-K54790089","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C=C[C@H]1NC(=O)CC1CC1","NameAliasMer":"BRD-K54790089","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55044152","pert_iname":"BRD-K55044152","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2nccs2)C=C[C@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K55044152","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54712090","pert_iname":"BRD-K54712090","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccccc2F)O[C@H]1CO","NameAliasMer":"BRD-K54712090","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61431055","pert_iname":"BRD-K61431055","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2ccccc2F)O[C@H]1CO","NameAliasMer":"BRD-K61431055","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60728944","pert_iname":"BRD-K60728944","canonical_smiles":"CC(C)NC(=O)N[C@@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO","NameAliasMer":"BRD-K60728944","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59221664","pert_iname":"BRD-K59221664","canonical_smiles":"COCC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccccc2OC)O[C@H]1CO","NameAliasMer":"BRD-K59221664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54934070","pert_iname":"BRD-K54934070","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)C=C[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K54934070","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55853030","pert_iname":"BRD-K55853030","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)CC[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K55853030","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49864183","pert_iname":"BRD-K49864183","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K49864183","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62555617","pert_iname":"BRD-K62555617","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCCN2CCOCC2)C=C[C@@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K62555617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57468571","pert_iname":"BRD-K57468571","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2ccc(F)cc2)CC[C@H]1NS(=O)(=O)c1ccccc1F","NameAliasMer":"BRD-K57468571","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51087734","pert_iname":"BRD-K51087734","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)CC[C@@H]1NC(=O)NC1CCCCC1","NameAliasMer":"BRD-K51087734","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61742182","pert_iname":"BRD-K61742182","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCOCC2)CC[C@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K61742182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50008138","pert_iname":"BRD-K50008138","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCOCC2)CC[C@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K50008138","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51054674","pert_iname":"BRD-K51054674","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccccc2F)O[C@H]1CO","NameAliasMer":"BRD-K51054674","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56384660","pert_iname":"BRD-K56384660","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO","NameAliasMer":"BRD-K56384660","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61595867","pert_iname":"BRD-K61595867","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)Nc2ccc(Cl)cc2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K61595867","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55169051","pert_iname":"BRD-K55169051","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccccc2F)O[C@H]1CO","NameAliasMer":"BRD-K55169051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50600207","pert_iname":"BRD-K50600207","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccccn2)CC[C@@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K50600207","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63107801","pert_iname":"BRD-K63107801","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)C2CCOCC2)CC[C@@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K63107801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56591923","pert_iname":"BRD-K56591923","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNS(=O)(=O)c3ccccc3F)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K56591923","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54495109","pert_iname":"BRD-K54495109","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccncc2)O[C@H]1CO","NameAliasMer":"BRD-K54495109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57388326","pert_iname":"BRD-K57388326","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)CCN2CCCCC2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K57388326","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57359365","pert_iname":"BRD-K57359365","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCC2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K57359365","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56820801","pert_iname":"BRD-K56820801","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCn2cc(nn2)-c2cccnc2)O[C@H]1CO","NameAliasMer":"BRD-K56820801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53662389","pert_iname":"BRD-K53662389","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NC2CCCCC2)CC[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K53662389","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56595246","pert_iname":"BRD-K56595246","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC2CC2)C=C[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K56595246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56592061","pert_iname":"BRD-K56592061","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccn2)CC[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K56592061","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54370483","pert_iname":"BRD-K54370483","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@H]1NC(=O)c1ccccc1","NameAliasMer":"BRD-K54370483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55209210","pert_iname":"BRD-K55209210","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K55209210","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62288678","pert_iname":"BRD-K62288678","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)C=C[C@H]1NC(=O)C1CCC1","NameAliasMer":"BRD-K62288678","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50931403","pert_iname":"BRD-K50931403","canonical_smiles":"CCC(=O)N[C@@H]1C=C[C@@H](CC(=O)OC)O[C@@H]1CO","NameAliasMer":"BRD-K50931403","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52175660","pert_iname":"BRD-K52175660","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)-c2ccccn2)CC[C@@H]1NS(=O)(=O)c1cccc(Cl)c1","NameAliasMer":"BRD-K52175660","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50859531","pert_iname":"BRD-K50859531","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2CC[C@@H](NC(=O)CN(C)C)[C@@H](CO)O2)cc1","NameAliasMer":"BRD-K50859531","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59984972","pert_iname":"BRD-K59984972","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2ccccc2)CC[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K59984972","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56799639","pert_iname":"BRD-K56799639","canonical_smiles":"OC[C@@H]1O[C@H](CCNS(=O)(=O)c2ccccc2F)CC[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K56799639","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53552465","pert_iname":"BRD-K53552465","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K53552465","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61494613","pert_iname":"BRD-K61494613","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K61494613","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50830147","pert_iname":"BRD-K50830147","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)C2CC2)CC[C@@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K50830147","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56520977","pert_iname":"BRD-K56520977","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC2CC2)C=C[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K56520977","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59049340","pert_iname":"BRD-K59049340","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2Cl)CC[C@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K59049340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59484021","pert_iname":"BRD-K59484021","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)Cc2ccncc2)CC[C@@H]1NC(=O)Nc1cccc(F)c1","NameAliasMer":"BRD-K59484021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63065496","pert_iname":"BRD-K63065496","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCn2cc(nn2)-c2cccnc2)O[C@@H]1CO","NameAliasMer":"BRD-K63065496","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58680513","pert_iname":"BRD-K58680513","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@@H]1NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K58680513","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54179521","pert_iname":"BRD-K54179521","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)C=C[C@H]1NC(=O)C1CCC1","NameAliasMer":"BRD-K54179521","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58232861","pert_iname":"BRD-K58232861","canonical_smiles":"CCS(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccc(F)cc2)O[C@H]1CO","NameAliasMer":"BRD-K58232861","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63058274","pert_iname":"BRD-K63058274","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCCCC2)CC[C@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K63058274","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62068620","pert_iname":"BRD-K62068620","canonical_smiles":"COC(=O)C[C@H]1CC[C@H](NC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](CO)O1","NameAliasMer":"BRD-K62068620","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52613522","pert_iname":"BRD-K52613522","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCc2ccncc2)CC[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K52613522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52130884","pert_iname":"BRD-K52130884","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1","NameAliasMer":"BRD-K52130884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61886116","pert_iname":"BRD-K61886116","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccncn2)O[C@H]1CO","NameAliasMer":"BRD-K61886116","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50389815","pert_iname":"BRD-K50389815","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1","NameAliasMer":"BRD-K50389815","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54898824","pert_iname":"BRD-K54898824","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1","NameAliasMer":"BRD-K54898824","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53396471","pert_iname":"BRD-K53396471","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2ccc(F)cc2)CC[C@H]1NS(=O)(=O)c1ccccc1F","NameAliasMer":"BRD-K53396471","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59434830","pert_iname":"BRD-K59434830","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2Cc3ccccc3C2)CC[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K59434830","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60161601","pert_iname":"BRD-K60161601","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccc2F)CC[C@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K60161601","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52017042","pert_iname":"BRD-K52017042","canonical_smiles":"Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(nn2)-c2ccc(F)cc2)O[C@H]1CO","NameAliasMer":"BRD-K52017042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58217579","pert_iname":"BRD-K58217579","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)CCN2CCCCC2)CC[C@H]1NC(=O)Cc1cccnc1","NameAliasMer":"BRD-K58217579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53889798","pert_iname":"BRD-K53889798","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1","NameAliasMer":"BRD-K53889798","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61386375","pert_iname":"BRD-K61386375","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc3OCOc3c2)CC[C@@H]1NC(=O)Cc1cccnc1","NameAliasMer":"BRD-K61386375","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60547079","pert_iname":"BRD-K60547079","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc3OCOc3c2)CC[C@H]1NC(=O)Cc1cccnc1","NameAliasMer":"BRD-K60547079","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K54100199","pert_iname":"BRD-K54100199","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)Cc2ccccn2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K54100199","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61315077","pert_iname":"BRD-K61315077","canonical_smiles":"CC(C)NC(=O)N[C@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO","NameAliasMer":"BRD-K61315077","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K58835676","pert_iname":"BRD-K58835676","canonical_smiles":"C[C@H](NC(=O)C[C@H]1O[C@@H](CO)[C@@H](NC(=O)c2cccnc2)C=C1)c1ccccc1","NameAliasMer":"BRD-K58835676","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49866832","pert_iname":"BRD-K49866832","canonical_smiles":"NCC[C@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1","NameAliasMer":"BRD-K49866832","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K59960811","pert_iname":"BRD-K59960811","canonical_smiles":"Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)-c2ccc(F)cc2)O[C@@H]1CO","NameAliasMer":"BRD-K59960811","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K58596567","pert_iname":"BRD-K58596567","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)CC[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K58596567","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61451401","pert_iname":"BRD-K61451401","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2CC[C@@H](NC(=O)c3cccc(F)c3)[C@@H](CO)O2)cc1","NameAliasMer":"BRD-K61451401","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51849151","pert_iname":"BRD-K51849151","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCOCC2)CC[C@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K51849151","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57343972","pert_iname":"BRD-K57343972","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1O[C@@H](CO)[C@H](NS(=O)(=O)c2cccc(F)c2)C=C1)c1ccccc1","NameAliasMer":"BRD-K57343972","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51181201","pert_iname":"BRD-K51181201","canonical_smiles":"CCCc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K51181201","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50291875","pert_iname":"BRD-K50291875","canonical_smiles":"C[C@H](NC(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)CN2CCOCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K50291875","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51697315","pert_iname":"BRD-K51697315","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)CC[C@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K51697315","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53293966","pert_iname":"BRD-K53293966","canonical_smiles":"CN(C)Cc1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccc(cc3)-c3ccccc3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K53293966","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58445641","pert_iname":"BRD-K58445641","canonical_smiles":"CN(C)Cc1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccc(cc3)-c3ccccc3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K58445641","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54024474","pert_iname":"BRD-K54024474","canonical_smiles":"CC(C)c1cn(CC[C@H]2CC[C@H](NC(=O)c3cccc(F)c3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K54024474","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51743001","pert_iname":"BRD-K51743001","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K51743001","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50603336","pert_iname":"BRD-K50603336","canonical_smiles":"COc1cccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)c1","NameAliasMer":"BRD-K50603336","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53988836","pert_iname":"BRD-K53988836","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NC2Cc3ccccc3C2)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K53988836","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62800316","pert_iname":"BRD-K62800316","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)-c2cccnc2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K62800316","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53931904","pert_iname":"BRD-K53931904","canonical_smiles":"CN(C)CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)Nc2ccc(F)cc2)O[C@@H]1CO","NameAliasMer":"BRD-K53931904","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53900606","pert_iname":"BRD-K53900606","canonical_smiles":"COC(=O)C[C@@H]1O[C@@H](CO)[C@@H](NC(=O)c2ccccc2)C=C1","NameAliasMer":"BRD-K53900606","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56309946","pert_iname":"BRD-K56309946","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)-c2ccccn2)CC[C@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K56309946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55392659","pert_iname":"BRD-K55392659","canonical_smiles":"COC(=O)C[C@H]1O[C@H](CO)[C@@H](NS(=O)(=O)c2ccc(OC)cc2)C=C1","NameAliasMer":"BRD-K55392659","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51666223","pert_iname":"BRD-K51666223","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNS(=O)(=O)c3ccccc3F)O[C@H]2CO)cc1","NameAliasMer":"BRD-K51666223","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56488838","pert_iname":"BRD-K56488838","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)CN2CCOCC2)C=C1)c1ccccc1","NameAliasMer":"BRD-K56488838","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52154207","pert_iname":"BRD-K52154207","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)Cc2ccccn2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K52154207","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59182232","pert_iname":"BRD-K59182232","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)C2CCOCC2)CC[C@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K59182232","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59922784","pert_iname":"BRD-K59922784","canonical_smiles":"CC(C)NC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@@H]1CO","NameAliasMer":"BRD-K59922784","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49981566","pert_iname":"BRD-K49981566","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1","NameAliasMer":"BRD-K49981566","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61795707","pert_iname":"BRD-K61795707","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)C2CCOCC2)CC[C@@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K61795707","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62497619","pert_iname":"BRD-K62497619","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@H]1NC(=O)CCN1CCCCC1","NameAliasMer":"BRD-K62497619","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62256869","pert_iname":"BRD-K62256869","canonical_smiles":"CC(C)NC(=O)N[C@@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO","NameAliasMer":"BRD-K62256869","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49932469","pert_iname":"BRD-K49932469","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@@H]1NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K49932469","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53814023","pert_iname":"BRD-K53814023","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)C2CCCCC2)CC[C@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1","NameAliasMer":"BRD-K53814023","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59095205","pert_iname":"BRD-K59095205","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccc2F)C=C[C@@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K59095205","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53720386","pert_iname":"BRD-K53720386","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K53720386","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59087082","pert_iname":"BRD-K59087082","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCCCC2)C=C[C@@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K59087082","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53717076","pert_iname":"BRD-K53717076","canonical_smiles":"CC(C)NC(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1","NameAliasMer":"BRD-K53717076","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59064238","pert_iname":"BRD-K59064238","canonical_smiles":"CCC(=O)N[C@@H]1CC[C@H](CC(=O)NCC2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K59064238","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53619784","pert_iname":"BRD-K53619784","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCC2)C=C[C@@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K53619784","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54925224","pert_iname":"BRD-K54925224","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2CC[C@@H](NC(=O)c3cccc(F)c3)[C@@H](CO)O2)cc1","NameAliasMer":"BRD-K54925224","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58219783","pert_iname":"BRD-K58219783","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2CC[C@@H](NC(=O)c3cccc(F)c3)[C@H](CO)O2)cc1","NameAliasMer":"BRD-K58219783","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53581215","pert_iname":"BRD-K53581215","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)Nc2cc(F)ccc2F)CC[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K53581215","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51568355","pert_iname":"BRD-K51568355","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)C2CCOCC2)CC[C@@H]1NC(=O)c1ccncc1","NameAliasMer":"BRD-K51568355","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52973286","pert_iname":"BRD-K52973286","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCCN2CCOCC2)C=C[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K52973286","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57938735","pert_iname":"BRD-K57938735","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccc(F)cc2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K57938735","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51515697","pert_iname":"BRD-K51515697","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C=C[C@@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K51515697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51454545","pert_iname":"BRD-K51454545","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)C=C[C@@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K51454545","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61124142","pert_iname":"BRD-K61124142","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccccc2)CC[C@@H]1NC(=O)Nc1ccccc1F","NameAliasMer":"BRD-K61124142","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53752646","pert_iname":"BRD-K53752646","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2CCCCC2)C=C[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K53752646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56041932","pert_iname":"BRD-K56041932","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2CC[C@@H](NC(=O)CN(C)C)[C@@H](CO)O2)cc1","NameAliasMer":"BRD-K56041932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52854560","pert_iname":"BRD-K52854560","canonical_smiles":"CCC(=O)N[C@H]1C=C[C@@H](CC(=O)OC)O[C@H]1CO","NameAliasMer":"BRD-K52854560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58844095","pert_iname":"BRD-K58844095","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K58844095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61709556","pert_iname":"BRD-K61709556","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCc2ccncc2)CC[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K61709556","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58846294","pert_iname":"BRD-K58846294","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](CCNC(=O)Cc2ccccn2)O[C@@H]1CO","NameAliasMer":"BRD-K58846294","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58088649","pert_iname":"BRD-K58088649","canonical_smiles":"CC(C)NC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@H]1CO","NameAliasMer":"BRD-K58088649","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55940699","pert_iname":"BRD-K55940699","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)-c2cccc(F)c2)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-K55940699","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58028568","pert_iname":"BRD-K58028568","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2nccs2)C=C[C@@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K58028568","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62370517","pert_iname":"BRD-K62370517","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(nn3)-c3ccccn3)O[C@H]2CO)cc1","NameAliasMer":"BRD-K62370517","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60661821","pert_iname":"BRD-K60661821","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCNC(=O)c2ccc3OCOc3c2)O[C@H]1CO","NameAliasMer":"BRD-K60661821","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58836556","pert_iname":"BRD-K58836556","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)CC[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K58836556","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60521891","pert_iname":"BRD-K60521891","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@H](NC(=O)NC2CCCC2)[C@@H](CO)O1","NameAliasMer":"BRD-K60521891","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55453160","pert_iname":"BRD-K55453160","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCOCC2)C=C[C@@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K55453160","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60483981","pert_iname":"BRD-K60483981","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1","NameAliasMer":"BRD-K60483981","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60635455","pert_iname":"BRD-K60635455","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc3OCOc3c2)CC[C@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K60635455","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55679243","pert_iname":"BRD-K55679243","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCNC(=O)c2ccc3OCOc3c2)O[C@@H]1CO","NameAliasMer":"BRD-K55679243","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K56120807","pert_iname":"BRD-K56120807","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K56120807","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51398207","pert_iname":"BRD-K51398207","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO","NameAliasMer":"BRD-K51398207","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62229896","pert_iname":"BRD-K62229896","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)C=C[C@@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K62229896","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62017257","pert_iname":"BRD-K62017257","canonical_smiles":"CN(C)C(=O)C[C@@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1","NameAliasMer":"BRD-K62017257","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51365808","pert_iname":"BRD-K51365808","canonical_smiles":"CCC(=O)N[C@@H]1CC[C@@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K51365808","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K51272331","pert_iname":"BRD-K51272331","canonical_smiles":"CCCNC(=O)N[C@@H]1CC[C@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO","NameAliasMer":"BRD-K51272331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54463500","pert_iname":"BRD-K54463500","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2nccs2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K54463500","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62369921","pert_iname":"BRD-K62369921","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)Nc2cc(F)ccc2F)CC[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K62369921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60454848","pert_iname":"BRD-K60454848","canonical_smiles":"CCCNC(=O)N[C@H]1CC[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO","NameAliasMer":"BRD-K60454848","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60190533","pert_iname":"BRD-K60190533","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2ccccc2F)CC[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K60190533","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60188481","pert_iname":"BRD-K60188481","canonical_smiles":"COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)CCN3CCCCC3)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K60188481","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50424430","pert_iname":"BRD-K50424430","canonical_smiles":"CN(C)C(=O)C[C@@H]1O[C@H](CO)[C@@H](NC(=O)Nc2cccc(F)c2)C=C1","NameAliasMer":"BRD-K50424430","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59851511","pert_iname":"BRD-K59851511","canonical_smiles":"COC(=O)C[C@H]1CC[C@H](NC(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](CO)O1","NameAliasMer":"BRD-K59851511","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56427898","pert_iname":"BRD-K56427898","canonical_smiles":"OC[C@H]1O[C@H](CC(O)=O)C=C[C@@H]1NC(=O)Nc1ccccc1","NameAliasMer":"BRD-K56427898","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50157358","pert_iname":"BRD-K50157358","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K50157358","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55584718","pert_iname":"BRD-K55584718","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K55584718","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50117485","pert_iname":"BRD-K50117485","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)Nc2nccs2)CC[C@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K50117485","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55402144","pert_iname":"BRD-K55402144","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(O)=O)O[C@H]1CO","NameAliasMer":"BRD-K55402144","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50596260","pert_iname":"BRD-K50596260","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K50596260","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52210941","pert_iname":"BRD-K52210941","canonical_smiles":"CN(C)C(=O)C[C@H]1O[C@H](CO)[C@H](NC(=O)Nc2cccc(F)c2)C=C1","NameAliasMer":"BRD-K52210941","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61223323","pert_iname":"BRD-K61223323","canonical_smiles":"CN(C)C(=O)C[C@@H]1O[C@H](CO)[C@H](NC(=O)Nc2cccc(F)c2)C=C1","NameAliasMer":"BRD-K61223323","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57464717","pert_iname":"BRD-K57464717","canonical_smiles":"CCC(=O)N[C@@H]1C=C[C@H](CC(=O)OC)O[C@@H]1CO","NameAliasMer":"BRD-K57464717","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54351101","pert_iname":"BRD-K54351101","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Nc2cc(F)ccc2F)CC[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K54351101","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61022988","pert_iname":"BRD-K61022988","canonical_smiles":"COc1ccc(NC(=O)N[C@H]2CC[C@H](CCn3cc(nn3)-c3ccccn3)O[C@@H]2CO)cc1","NameAliasMer":"BRD-K61022988","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59149254","pert_iname":"BRD-K59149254","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)CN2CCOCC2)CC[C@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K59149254","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70154746","pert_iname":"BRD-K70154746","canonical_smiles":"COC(=O)C[C@@H]1O[C@@H](CO)[C@H](NS(=O)(=O)c2ccc(OC)cc2)C=C1","NameAliasMer":"BRD-K70154746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71139459","pert_iname":"BRD-K71139459","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)C=C[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K71139459","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64039518","pert_iname":"BRD-K64039518","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccccc2F)CC[C@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K64039518","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69901388","pert_iname":"BRD-K69901388","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@H](CO)[C@@H](NC(=O)c2cccnc2)C=C1)c1ccccc1","NameAliasMer":"BRD-K69901388","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69751974","pert_iname":"BRD-K69751974","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1O[C@H](CO)[C@H](NS(=O)(=O)c2cccc(F)c2)C=C1)c1ccccc1","NameAliasMer":"BRD-K69751974","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72934042","pert_iname":"BRD-K72934042","canonical_smiles":"CC(C)NC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@H]1CO","NameAliasMer":"BRD-K72934042","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72029544","pert_iname":"BRD-K72029544","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccncc2)CC[C@@H]1NC(=O)C1CC1","NameAliasMer":"BRD-K72029544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67353973","pert_iname":"BRD-K67353973","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K67353973","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74095559","pert_iname":"BRD-K74095559","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO","NameAliasMer":"BRD-K74095559","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64571715","pert_iname":"BRD-K64571715","canonical_smiles":"COc1ccccc1S(=O)(=O)N[C@H]1C=C[C@H](CC(=O)NCc2cc(F)cc(F)c2)O[C@H]1CO","NameAliasMer":"BRD-K64571715","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74568352","pert_iname":"BRD-K74568352","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cccc(F)c2)C=C[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K74568352","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65883179","pert_iname":"BRD-K65883179","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@H](CC(O)=O)O[C@@H]1CO","NameAliasMer":"BRD-K65883179","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74537725","pert_iname":"BRD-K74537725","canonical_smiles":"CCCc1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3Cl)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K74537725","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64862162","pert_iname":"BRD-K64862162","canonical_smiles":"C[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K64862162","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71015709","pert_iname":"BRD-K71015709","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)C=C[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K71015709","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65875972","pert_iname":"BRD-K65875972","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2CC[C@H](NC(=O)CN(C)C)[C@H](CO)O2)cc1","NameAliasMer":"BRD-K65875972","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76691746","pert_iname":"BRD-K76691746","canonical_smiles":"Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CCn2cc(nn2)-c2ccc(F)cc2)O[C@H]1CO","NameAliasMer":"BRD-K76691746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69791255","pert_iname":"BRD-K69791255","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1","NameAliasMer":"BRD-K69791255","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71775851","pert_iname":"BRD-K71775851","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccncc2)CC[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K71775851","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67011787","pert_iname":"BRD-K67011787","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)c1ccccc1","NameAliasMer":"BRD-K67011787","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70468140","pert_iname":"BRD-K70468140","canonical_smiles":"CC(C)NC(=O)N[C@@H]1CC[C@H](CCn2cc(nn2)-c2ccc(F)cc2)O[C@@H]1CO","NameAliasMer":"BRD-K70468140","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73475697","pert_iname":"BRD-K73475697","canonical_smiles":"COCC(=O)N[C@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K73475697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73391462","pert_iname":"BRD-K73391462","canonical_smiles":"Cc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@H]1CO","NameAliasMer":"BRD-K73391462","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73337367","pert_iname":"BRD-K73337367","canonical_smiles":"CCC(=O)N[C@H]1CC[C@@H](CC(=O)NCC2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K73337367","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72435943","pert_iname":"BRD-K72435943","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)Nc2cc(F)ccc2F)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K72435943","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73206088","pert_iname":"BRD-K73206088","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)Cc2ccncc2)CC[C@@H]1NC(=O)Nc1cccc(F)c1","NameAliasMer":"BRD-K73206088","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69423881","pert_iname":"BRD-K69423881","canonical_smiles":"CN(C)Cc1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccc(cc3)-c3ccccc3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K69423881","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69613314","pert_iname":"BRD-K69613314","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccc2Cl)CC[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K69613314","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75243062","pert_iname":"BRD-K75243062","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccccn2)CC[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K75243062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70090544","pert_iname":"BRD-K70090544","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)C2CC2)CC[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K70090544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75440064","pert_iname":"BRD-K75440064","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2CC[C@H](NC(=O)Nc3ccc4OCOc4c3)[C@H](CO)O2)cc1","NameAliasMer":"BRD-K75440064","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69564473","pert_iname":"BRD-K69564473","canonical_smiles":"Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1","NameAliasMer":"BRD-K69564473","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69817695","pert_iname":"BRD-K69817695","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@H]1CC[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K69817695","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64692525","pert_iname":"BRD-K64692525","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K64692525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68595406","pert_iname":"BRD-K68595406","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@@H]1CO","NameAliasMer":"BRD-K68595406","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65813214","pert_iname":"BRD-K65813214","canonical_smiles":"C[C@@H](NC(=O)C[C@H]1O[C@H](CO)[C@@H](NC(=O)c2cccnc2)C=C1)c1ccccc1","NameAliasMer":"BRD-K65813214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74486924","pert_iname":"BRD-K74486924","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)Nc2ccccc2)C=C[C@@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K74486924","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75657700","pert_iname":"BRD-K75657700","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO","NameAliasMer":"BRD-K75657700","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75900952","pert_iname":"BRD-K75900952","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)-c2ccccc2F)CC[C@H]1NC(=O)Cc1ccncc1","NameAliasMer":"BRD-K75900952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73929798","pert_iname":"BRD-K73929798","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)-c2ccccc2F)CC[C@H]1NC(=O)Nc1ccc(Cl)cc1","NameAliasMer":"BRD-K73929798","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71881549","pert_iname":"BRD-K71881549","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2cnccn2)CC[C@@H]1NC(=O)C1CCC1","NameAliasMer":"BRD-K71881549","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76329122","pert_iname":"BRD-K76329122","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2CC[C@H](NC(=O)Nc3ccc4OCOc4c3)[C@@H](CO)O2)cc1","NameAliasMer":"BRD-K76329122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73200916","pert_iname":"BRD-K73200916","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2CC[C@H](NC(=O)Nc3ccc4OCOc4c3)[C@@H](CO)O2)cc1","NameAliasMer":"BRD-K73200916","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69521416","pert_iname":"BRD-K69521416","canonical_smiles":"C[C@@H](NC(=O)C[C@@H]1O[C@H](CO)[C@@H](NS(=O)(=O)c2cccc(F)c2)C=C1)c1ccccc1","NameAliasMer":"BRD-K69521416","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64640769","pert_iname":"BRD-K64640769","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccn2)CC[C@@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K64640769","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76664579","pert_iname":"BRD-K76664579","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CC(=O)NCc2ccccc2F)O[C@H]1CO","NameAliasMer":"BRD-K76664579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72997741","pert_iname":"BRD-K72997741","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCN2CCCC2)C=C[C@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K72997741","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64222382","pert_iname":"BRD-K64222382","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)C(C)C)O[C@@H]1CO","NameAliasMer":"BRD-K64222382","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72648699","pert_iname":"BRD-K72648699","canonical_smiles":"CC(C)NC(=O)N[C@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO","NameAliasMer":"BRD-K72648699","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69466030","pert_iname":"BRD-K69466030","canonical_smiles":"COC(=O)C[C@H]1CC[C@@H](NC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](CO)O1","NameAliasMer":"BRD-K69466030","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K74817844","pert_iname":"BRD-K74817844","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@H](CO)O1","NameAliasMer":"BRD-K74817844","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K76521932","pert_iname":"BRD-K76521932","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)NCC[C@@H]1CC[C@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1","NameAliasMer":"BRD-K76521932","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68314790","pert_iname":"BRD-K68314790","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(O)=O)O[C@@H]1CO","NameAliasMer":"BRD-K68314790","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65887908","pert_iname":"BRD-K65887908","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)Nc2cc(F)ccc2F)CC[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K65887908","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71499752","pert_iname":"BRD-K71499752","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)Cc2ccncc2)CC[C@H]1NC(=O)Nc1cccc(F)c1","NameAliasMer":"BRD-K71499752","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64221857","pert_iname":"BRD-K64221857","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)CCN2CCCCC2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K64221857","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68149575","pert_iname":"BRD-K68149575","canonical_smiles":"COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccncn3)O[C@H]2CO)c1","NameAliasMer":"BRD-K68149575","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65368100","pert_iname":"BRD-K65368100","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCCCC2)CC[C@H]1NS(=O)(=O)c1cccc(F)c1","NameAliasMer":"BRD-K65368100","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64266251","pert_iname":"BRD-K64266251","canonical_smiles":"CCCc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K64266251","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67408816","pert_iname":"BRD-K67408816","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)Cc1ccccn1","NameAliasMer":"BRD-K67408816","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68118416","pert_iname":"BRD-K68118416","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K68118416","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75980238","pert_iname":"BRD-K75980238","canonical_smiles":"COC(=O)C[C@H]1CC[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1","NameAliasMer":"BRD-K75980238","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66868536","pert_iname":"BRD-K66868536","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2CCC2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K66868536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64393896","pert_iname":"BRD-K64393896","canonical_smiles":"COCC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccccc2OC)O[C@H]1CO","NameAliasMer":"BRD-K64393896","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75703503","pert_iname":"BRD-K75703503","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCc2ccccc2)CC[C@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K75703503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69438930","pert_iname":"BRD-K69438930","canonical_smiles":"CCS(=O)(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccc(F)cc2)O[C@@H]1CO","NameAliasMer":"BRD-K69438930","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75584297","pert_iname":"BRD-K75584297","canonical_smiles":"OC[C@H]1O[C@H](CC[C@@H]1NC(=O)c1ccccc1)CC(=O)Nc1ccc(cc1)-c1ccccc1","NameAliasMer":"BRD-K75584297","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69387464","pert_iname":"BRD-K69387464","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccccc2F)O[C@H]1CO","NameAliasMer":"BRD-K69387464","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74251295","pert_iname":"BRD-K74251295","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2Cl)CC[C@@H]1NC(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K74251295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72467884","pert_iname":"BRD-K72467884","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1","NameAliasMer":"BRD-K72467884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69294714","pert_iname":"BRD-K69294714","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)-c2cccnc2)CC[C@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K69294714","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64751430","pert_iname":"BRD-K64751430","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC2CC2)C=C[C@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K64751430","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65250438","pert_iname":"BRD-K65250438","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCCCC2)CC[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K65250438","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70148902","pert_iname":"BRD-K70148902","canonical_smiles":"CN(C)CC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K70148902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68731395","pert_iname":"BRD-K68731395","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@H]1NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K68731395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68055156","pert_iname":"BRD-K68055156","canonical_smiles":"CC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@H]1CO","NameAliasMer":"BRD-K68055156","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73479560","pert_iname":"BRD-K73479560","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K73479560","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74826740","pert_iname":"BRD-K74826740","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C=C[C@@H]1NC(=O)CC1CC1","NameAliasMer":"BRD-K74826740","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66865641","pert_iname":"BRD-K66865641","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCCCC2)C=C[C@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K66865641","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66831269","pert_iname":"BRD-K66831269","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)CC[C@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K66831269","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75451592","pert_iname":"BRD-K75451592","canonical_smiles":"COc1ccccc1NC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO","NameAliasMer":"BRD-K75451592","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68330990","pert_iname":"BRD-K68330990","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)C=C[C@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K68330990","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71716722","pert_iname":"BRD-K71716722","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCN2CCCC2)CC[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K71716722","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71538933","pert_iname":"BRD-K71538933","canonical_smiles":"CN(C)CCCNC(=O)C[C@H]1CC[C@@H](NC(=O)Nc2c(C)noc2C)[C@@H](CO)O1","NameAliasMer":"BRD-K71538933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66821167","pert_iname":"BRD-K66821167","canonical_smiles":"CC(C)c1cn(CC[C@@H]2CC[C@@H](NC(=O)c3cccc(F)c3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K66821167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67931592","pert_iname":"BRD-K67931592","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)Nc2nccs2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K67931592","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73275626","pert_iname":"BRD-K73275626","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCOCC2)CC[C@@H]1NC(=O)Cc1ccccc1","NameAliasMer":"BRD-K73275626","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64165176","pert_iname":"BRD-K64165176","canonical_smiles":"COc1cccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccncn3)O[C@H]2CO)c1","NameAliasMer":"BRD-K64165176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68953461","pert_iname":"BRD-K68953461","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)-c2ccccc2F)CC[C@@H]1NC(=O)Nc1ccc(Cl)cc1","NameAliasMer":"BRD-K68953461","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64531863","pert_iname":"BRD-K64531863","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(Cc3ccccc3)nn2)CC[C@@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K64531863","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63626200","pert_iname":"BRD-K63626200","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccccc2F)O[C@@H]1CO","NameAliasMer":"BRD-K63626200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75192396","pert_iname":"BRD-K75192396","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NC2CCC2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K75192396","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75136523","pert_iname":"BRD-K75136523","canonical_smiles":"CCCNC(=O)N[C@@H]1C=C[C@H](CC(=O)NC2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K75136523","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75178679","pert_iname":"BRD-K75178679","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2ccc(F)cc2)CC[C@H]1NS(=O)(=O)c1ccccc1F","NameAliasMer":"BRD-K75178679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71502099","pert_iname":"BRD-K71502099","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K71502099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75514760","pert_iname":"BRD-K75514760","canonical_smiles":"COC(=O)C[C@@H]1O[C@H](CO)[C@@H](NC(=O)c2ccccc2)C=C1","NameAliasMer":"BRD-K75514760","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71605668","pert_iname":"BRD-K71605668","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(nn2)C2CC2)CC[C@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K71605668","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74767736","pert_iname":"BRD-K74767736","canonical_smiles":"CN(C)CC(=O)N[C@H]1CC[C@H](CCNC(=O)Nc2ccc(F)cc2)O[C@@H]1CO","NameAliasMer":"BRD-K74767736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66187822","pert_iname":"BRD-K66187822","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2F)CC[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K66187822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72892670","pert_iname":"BRD-K72892670","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@H](CC(=O)Nc2ccc(cc2)-c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K72892670","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76960970","pert_iname":"BRD-K76960970","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2F)CC[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K76960970","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73899643","pert_iname":"BRD-K73899643","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccc2F)CC[C@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K73899643","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72183943","pert_iname":"BRD-K72183943","canonical_smiles":"OC[C@H]1O[C@H](CCNS(=O)(=O)c2ccccc2F)CC[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K72183943","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67563379","pert_iname":"BRD-K67563379","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCOCC2)C=C[C@@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K67563379","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67902591","pert_iname":"BRD-K67902591","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K67902591","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75999096","pert_iname":"BRD-K75999096","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCOCC2)C=C[C@H]1NC(=O)c1cccc(F)c1","NameAliasMer":"BRD-K75999096","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73001304","pert_iname":"BRD-K73001304","canonical_smiles":"OC[C@H]1O[C@H](CCNC(=O)CN2CCOCC2)CC[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K73001304","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68884923","pert_iname":"BRD-K68884923","canonical_smiles":"OC[C@@H]1O[C@H](CCn2cc(Cc3ccccc3)nn2)CC[C@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K68884923","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75067815","pert_iname":"BRD-K75067815","canonical_smiles":"COc1cccc(c1)-c1cn(CC[C@H]2CC[C@H](NC(=O)CN(C)C)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K75067815","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70949282","pert_iname":"BRD-K70949282","canonical_smiles":"CCC(=O)N[C@H]1C=C[C@@H](CC(=O)OC)O[C@@H]1CO","NameAliasMer":"BRD-K70949282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74881104","pert_iname":"BRD-K74881104","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2Cc3ccccc3C2)C=C[C@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K74881104","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71970681","pert_iname":"BRD-K71970681","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K71970681","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68608492","pert_iname":"BRD-K68608492","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K68608492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74789550","pert_iname":"BRD-K74789550","canonical_smiles":"COCC(=O)N[C@@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@H]1CO","NameAliasMer":"BRD-K74789550","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74173779","pert_iname":"BRD-K74173779","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO","NameAliasMer":"BRD-K74173779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73994499","pert_iname":"BRD-K73994499","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)C2CCCCC2)CC[C@H]1NC(=O)c1ccccn1","NameAliasMer":"BRD-K73994499","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64356525","pert_iname":"BRD-K64356525","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)CC[C@H]1NS(=O)(=O)c1ccccc1","NameAliasMer":"BRD-K64356525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68470956","pert_iname":"BRD-K68470956","canonical_smiles":"Cn1cnc(c1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCC2CC2)O[C@@H]1CO","NameAliasMer":"BRD-K68470956","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74015591","pert_iname":"BRD-K74015591","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCc2ccncc2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K74015591","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65752097","pert_iname":"BRD-K65752097","canonical_smiles":"OC[C@@H]1O[C@@H](CCNC(=O)c2ccc(F)cc2)CC[C@@H]1NS(=O)(=O)c1ccccc1F","NameAliasMer":"BRD-K65752097","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66896657","pert_iname":"BRD-K66896657","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCOCC2)CC[C@@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K66896657","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68119260","pert_iname":"BRD-K68119260","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)N2CCOCC2)CC[C@@H]1NC(=O)Nc1ccc(F)cc1","NameAliasMer":"BRD-K68119260","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67873600","pert_iname":"BRD-K67873600","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@H]1NC(=O)c1ccccc1","NameAliasMer":"BRD-K67873600","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67817697","pert_iname":"BRD-K67817697","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)C=C[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K67817697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72224143","pert_iname":"BRD-K72224143","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)C=C[C@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K72224143","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76518272","pert_iname":"BRD-K76518272","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccc2F)CC[C@@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K76518272","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69715817","pert_iname":"BRD-K69715817","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CCn2cc(nn2)-c2ccccc2OC)O[C@@H]1CO","NameAliasMer":"BRD-K69715817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67813189","pert_iname":"BRD-K67813189","canonical_smiles":"CC(C)c1cn(CC[C@H]2CC[C@@H](NC(=O)c3cccc(F)c3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K67813189","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76508844","pert_iname":"BRD-K76508844","canonical_smiles":"COCC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccccc2OC)O[C@@H]1CO","NameAliasMer":"BRD-K76508844","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72933250","pert_iname":"BRD-K72933250","canonical_smiles":"CC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO","NameAliasMer":"BRD-K72933250","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76350099","pert_iname":"BRD-K76350099","canonical_smiles":"OC[C@@H]1O[C@H](CCNC(=O)c2ccccc2F)CC[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K76350099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76951235","pert_iname":"BRD-K76951235","canonical_smiles":"COc1ccccc1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO","NameAliasMer":"BRD-K76951235","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76318449","pert_iname":"BRD-K76318449","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)Cc2ccccc2)CC[C@@H]1NC(=O)c1ccc2OCOc2c1","NameAliasMer":"BRD-K76318449","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70379342","pert_iname":"BRD-K70379342","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccncc2)CC[C@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K70379342","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73125678","pert_iname":"BRD-K73125678","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCn2cc(nn2)C(C)C)O[C@H]1CO","NameAliasMer":"BRD-K73125678","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72745710","pert_iname":"BRD-K72745710","canonical_smiles":"NCC[C@H]1CC[C@@H](NC(=O)Cc2ccncc2)[C@H](CO)O1","NameAliasMer":"BRD-K72745710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70109334","pert_iname":"BRD-K70109334","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCN2CCCC2)CC[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K70109334","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67194214","pert_iname":"BRD-K67194214","canonical_smiles":"OC[C@H]1O[C@@H](CCNS(=O)(=O)c2ccccc2)CC[C@@H]1NC(=O)c1cccnc1","NameAliasMer":"BRD-K67194214","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69348766","pert_iname":"BRD-K69348766","canonical_smiles":"Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO","NameAliasMer":"BRD-K69348766","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73604422","pert_iname":"BRD-K73604422","canonical_smiles":"OC[C@@H]1O[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K73604422","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64264263","pert_iname":"BRD-K64264263","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1","NameAliasMer":"BRD-K64264263","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67750179","pert_iname":"BRD-K67750179","canonical_smiles":"CN(C)CCCNC(=O)C[C@@H]1CC[C@H](NC(=O)c2ccccc2F)[C@@H](CO)O1","NameAliasMer":"BRD-K67750179","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67120755","pert_iname":"BRD-K67120755","canonical_smiles":"OC[C@H]1O[C@H](CCn2cc(nn2)C2(O)CCCC2)CC[C@@H]1NC(=O)C1CCOCC1","NameAliasMer":"BRD-K67120755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70935154","pert_iname":"BRD-K70935154","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NC2CCCCC2)C=C[C@@H]1NC(=O)CN1CCOCC1","NameAliasMer":"BRD-K70935154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75981085","pert_iname":"BRD-K75981085","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO","NameAliasMer":"BRD-K75981085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71491645","pert_iname":"BRD-K71491645","canonical_smiles":"CC(C)NC(=O)N[C@@H]1CC[C@@H](CCn2cc(nn2)-c2ccc(F)cc2)O[C@H]1CO","NameAliasMer":"BRD-K71491645","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70643771","pert_iname":"BRD-K70643771","canonical_smiles":"CC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO","NameAliasMer":"BRD-K70643771","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75410936","pert_iname":"BRD-K75410936","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2CC[C@@H](NC(=O)Nc3ccc4OCOc4c3)[C@@H](CO)O2)cc1","NameAliasMer":"BRD-K75410936","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73581966","pert_iname":"BRD-K73581966","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)Cc2ccccn2)CC[C@@H]1NC(=O)c1ccccc1F","NameAliasMer":"BRD-K73581966","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70262646","pert_iname":"BRD-K70262646","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2CC[C@@H](NC(=O)Nc3ccc4OCOc4c3)[C@@H](CO)O2)cc1","NameAliasMer":"BRD-K70262646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73579545","pert_iname":"BRD-K73579545","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccc2F)C=C[C@H]1NC(=O)c1cnccn1","NameAliasMer":"BRD-K73579545","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73573019","pert_iname":"BRD-K73573019","canonical_smiles":"OC[C@H]1O[C@@H](CCNC(=O)C2CC2)CC[C@H]1NC(=O)Nc1ccc2OCOc2c1","NameAliasMer":"BRD-K73573019","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70198986","pert_iname":"BRD-K70198986","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCCN2CCOCC2)C=C[C@@H]1NC(=O)Nc1cc(F)ccc1F","NameAliasMer":"BRD-K70198986","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75041300","pert_iname":"BRD-K75041300","canonical_smiles":"CCCc1cn(CC[C@@H]2CC[C@H](NC(=O)C3CCCCC3)[C@H](CO)O2)nn1","NameAliasMer":"BRD-K75041300","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69152679","pert_iname":"BRD-K69152679","canonical_smiles":"OC[C@H]1O[C@@H](CCn2cc(nn2)C2CC2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K69152679","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73145196","pert_iname":"BRD-K73145196","canonical_smiles":"OC[C@@H]1O[C@@H](CCn2cc(nn2)C2CC2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K73145196","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67609710","pert_iname":"BRD-K67609710","canonical_smiles":"CCCc1cn(CC[C@@H]2CC[C@H](NC(=O)C3CCCCC3)[C@@H](CO)O2)nn1","NameAliasMer":"BRD-K67609710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76937233","pert_iname":"BRD-K76937233","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)C=C[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F","NameAliasMer":"BRD-K76937233","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67592986","pert_iname":"BRD-K67592986","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K67592986","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69960043","pert_iname":"BRD-K69960043","canonical_smiles":"COc1cccc(c1)S(=O)(=O)N[C@H]1CC[C@@H](CCn2cc(nn2)-c2ccccc2OC)O[C@@H]1CO","NameAliasMer":"BRD-K69960043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64173373","pert_iname":"BRD-K64173373","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCN(CC2)c2ccccc2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K64173373","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65910757","pert_iname":"BRD-K65910757","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NC2CCC2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1","NameAliasMer":"BRD-K65910757","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13898728","pert_iname":"BRD-K13898728","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccncc4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K13898728","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16604405","pert_iname":"BRD-K16604405","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccncc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)C3CCC3)cc21","NameAliasMer":"BRD-K16604405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19712167","pert_iname":"BRD-K19712167","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccncc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)C3CCC3)cc21","NameAliasMer":"BRD-K19712167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08982277","pert_iname":"BRD-K08982277","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K08982277","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10317744","pert_iname":"BRD-K10317744","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccncc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)C3CCC3)cc21","NameAliasMer":"BRD-K10317744","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16739515","pert_iname":"BRD-K16739515","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCN2CCCCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K16739515","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11782435","pert_iname":"BRD-K11782435","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCN2CCCCC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K11782435","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06392309","pert_iname":"BRD-K06392309","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)C3CCOCC3)cc21","NameAliasMer":"BRD-K06392309","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16257584","pert_iname":"BRD-K16257584","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4cccc(F)c4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K16257584","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23299829","pert_iname":"BRD-K23299829","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)C3CCOCC3)cc21","NameAliasMer":"BRD-K23299829","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14813155","pert_iname":"BRD-K14813155","canonical_smiles":"COC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Cc4ccncc4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K14813155","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22380647","pert_iname":"BRD-K22380647","canonical_smiles":"COC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Cc4ccncc4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K22380647","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21470524","pert_iname":"BRD-K21470524","canonical_smiles":"OC[C@H]1O[C@@H](C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21)CC(=O)NCc1ccc2OCOc2c1","NameAliasMer":"BRD-K21470524","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19862308","pert_iname":"BRD-K19862308","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccc(F)c2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)c3cccnc3)cc21","NameAliasMer":"BRD-K19862308","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04722226","pert_iname":"BRD-K04722226","canonical_smiles":"OC[C@H]1O[C@@H](C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21)CC(=O)NCc1ccc2OCOc2c1","NameAliasMer":"BRD-K04722226","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05868476","pert_iname":"BRD-K05868476","canonical_smiles":"COC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Cc4ccncc4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K05868476","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00350773","pert_iname":"BRD-K00350773","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccccc3F)cc21","NameAliasMer":"BRD-K00350773","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06576075","pert_iname":"BRD-K06576075","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@H]2[C@@H]1Oc1ccc(NS(=O)(=O)c3ccc(F)cc3)cc21","NameAliasMer":"BRD-K06576075","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12271646","pert_iname":"BRD-K12271646","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](CO)O[C@H](C[C@@H]3c2c1)CC(=O)NCCc1ccccc1","NameAliasMer":"BRD-K12271646","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19590405","pert_iname":"BRD-K19590405","canonical_smiles":"COC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Cc4ccncc4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K19590405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09137343","pert_iname":"BRD-K09137343","canonical_smiles":"COC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Cc4ccncc4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K09137343","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10698156","pert_iname":"BRD-K10698156","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4cccc(F)c4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K10698156","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13782363","pert_iname":"BRD-K13782363","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K13782363","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22693056","pert_iname":"BRD-K22693056","canonical_smiles":"COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(cc23)NS(C)(=O)=O)[C@@H](CO)O1","NameAliasMer":"BRD-K22693056","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21671578","pert_iname":"BRD-K21671578","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4ccc(Oc5ccccc5)cc4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K21671578","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00048155","pert_iname":"BRD-K00048155","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4ccncc4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K00048155","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06218527","pert_iname":"BRD-K06218527","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccnc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)NC3CCCCC3)cc21","NameAliasMer":"BRD-K06218527","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04238122","pert_iname":"BRD-K04238122","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cccnc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)NC3CCCCC3)cc21","NameAliasMer":"BRD-K04238122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13849015","pert_iname":"BRD-K13849015","canonical_smiles":"OC[C@H]1O[C@@H](CC(O)=O)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K13849015","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K04407772","pert_iname":"BRD-K04407772","canonical_smiles":"OC[C@@H]1O[C@H](CC(O)=O)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K04407772","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08190558","pert_iname":"BRD-K08190558","canonical_smiles":"OC[C@H]1O[C@H](CC(O)=O)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K08190558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18101567","pert_iname":"BRD-K18101567","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K18101567","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K17790291","pert_iname":"BRD-K17790291","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K17790291","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02759046","pert_iname":"BRD-K02759046","canonical_smiles":"CN(C)C(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K02759046","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15882320","pert_iname":"BRD-K15882320","canonical_smiles":"COC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K15882320","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02614439","pert_iname":"BRD-K02614439","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCc2ccccc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc21","NameAliasMer":"BRD-K02614439","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01358985","pert_iname":"BRD-K01358985","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccccc3F)cc21","NameAliasMer":"BRD-K01358985","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15236933","pert_iname":"BRD-K15236933","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4ccc(Oc5ccccc5)cc4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K15236933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15008902","pert_iname":"BRD-K15008902","canonical_smiles":"CN(C)C(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)NC4CCCC4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K15008902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14216093","pert_iname":"BRD-K14216093","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)C3CCC3)cc21","NameAliasMer":"BRD-K14216093","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17128952","pert_iname":"BRD-K17128952","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](CO)O[C@@H](C[C@H]3c2c1)CC(=O)NCCc1ccccc1","NameAliasMer":"BRD-K17128952","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02637850","pert_iname":"BRD-K02637850","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@H](CO)O[C@H](C[C@@H]3c2c1)CC(=O)NCCc1ccccc1","NameAliasMer":"BRD-K02637850","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20199304","pert_iname":"BRD-K20199304","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)C3CCC3)cc21","NameAliasMer":"BRD-K20199304","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12115687","pert_iname":"BRD-K12115687","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K12115687","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10925833","pert_iname":"BRD-K10925833","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)C3CCC3)cc21","NameAliasMer":"BRD-K10925833","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09078201","pert_iname":"BRD-K09078201","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC(F)(F)F)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccccc3F)cc21","NameAliasMer":"BRD-K09078201","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16047442","pert_iname":"BRD-K16047442","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc21","NameAliasMer":"BRD-K16047442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03562091","pert_iname":"BRD-K03562091","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc21","NameAliasMer":"BRD-K03562091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18136154","pert_iname":"BRD-K18136154","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K18136154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01605333","pert_iname":"BRD-K01605333","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccccc3F)cc21","NameAliasMer":"BRD-K01605333","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04650671","pert_iname":"BRD-K04650671","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4cccc(F)c4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K04650671","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08442552","pert_iname":"BRD-K08442552","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccnc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)NC3CCCCC3)cc21","NameAliasMer":"BRD-K08442552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02180800","pert_iname":"BRD-K02180800","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@@H](CO)O[C@H](C[C@H]3c2c1)CC(=O)NCc1ccc(cc1)-c1ccccc1","NameAliasMer":"BRD-K02180800","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00562490","pert_iname":"BRD-K00562490","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K00562490","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01643633","pert_iname":"BRD-K01643633","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K01643633","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14449601","pert_iname":"BRD-K14449601","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC2CC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Cc3ccncc3)cc21","NameAliasMer":"BRD-K14449601","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20068050","pert_iname":"BRD-K20068050","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@H](CO)O[C@@H](C[C@@H]3c2c1)CC(=O)NCc1ccc(cc1)-c1ccccc1","NameAliasMer":"BRD-K20068050","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07781799","pert_iname":"BRD-K07781799","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCc2ccccc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc21","NameAliasMer":"BRD-K07781799","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42960858","pert_iname":"BRD-K42960858","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4ccc(Oc5ccccc5)cc4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K42960858","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39962926","pert_iname":"BRD-K39962926","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C[C@@H]2[C@H]1Oc1ccc(NS(=O)(=O)c3ccc(F)cc3)cc21","NameAliasMer":"BRD-K39962926","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46942548","pert_iname":"BRD-K46942548","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)CN(C)C)cc34)[C@@H](CO)O2)cc1","NameAliasMer":"BRD-K46942548","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29760532","pert_iname":"BRD-K29760532","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCCc2ccccc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc21","NameAliasMer":"BRD-K29760532","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27638063","pert_iname":"BRD-K27638063","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccccc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc21","NameAliasMer":"BRD-K27638063","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23694339","pert_iname":"BRD-K23694339","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCCc2ccccc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc21","NameAliasMer":"BRD-K23694339","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45984211","pert_iname":"BRD-K45984211","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCCc2ccccc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc21","NameAliasMer":"BRD-K45984211","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46715415","pert_iname":"BRD-K46715415","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc21","NameAliasMer":"BRD-K46715415","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32947579","pert_iname":"BRD-K32947579","canonical_smiles":"CCCNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K32947579","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26306512","pert_iname":"BRD-K26306512","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccn2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc21","NameAliasMer":"BRD-K26306512","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30358777","pert_iname":"BRD-K30358777","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)CN(C)C)cc34)[C@H](CO)O2)cc1","NameAliasMer":"BRD-K30358777","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41814083","pert_iname":"BRD-K41814083","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2C[C@H]3[C@H](Oc4ccc(NC(=O)CN(C)C)cc34)[C@H](CO)O2)cc1","NameAliasMer":"BRD-K41814083","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K32930844","pert_iname":"BRD-K32930844","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3cccnc3)cc21","NameAliasMer":"BRD-K32930844","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K32916996","pert_iname":"BRD-K32916996","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K32916996","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K23578173","pert_iname":"BRD-K23578173","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K23578173","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K36515664","pert_iname":"BRD-K36515664","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K36515664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34519170","pert_iname":"BRD-K34519170","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)C[C@H]2[C@@H]1Oc1ccc(NS(=O)(=O)c3ccc(F)cc3)cc21","NameAliasMer":"BRD-K34519170","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44955380","pert_iname":"BRD-K44955380","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCOCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)c3cccnc3)cc21","NameAliasMer":"BRD-K44955380","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45859834","pert_iname":"BRD-K45859834","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@H](CC(=O)N[C@@H](C)c5ccccc5)O[C@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K45859834","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32423836","pert_iname":"BRD-K32423836","canonical_smiles":"COCCNC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)CC4CC4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K32423836","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32403186","pert_iname":"BRD-K32403186","canonical_smiles":"COC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K32403186","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36460699","pert_iname":"BRD-K36460699","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K36460699","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25538169","pert_iname":"BRD-K25538169","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cc(F)ccc2F)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Cc3ccncc3)cc21","NameAliasMer":"BRD-K25538169","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31559225","pert_iname":"BRD-K31559225","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCOCC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccc(F)cc3)cc21","NameAliasMer":"BRD-K31559225","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29135120","pert_iname":"BRD-K29135120","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCOCC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccc(F)cc3)cc21","NameAliasMer":"BRD-K29135120","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23637241","pert_iname":"BRD-K23637241","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCOCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccc(F)cc3)cc21","NameAliasMer":"BRD-K23637241","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K44339278","pert_iname":"BRD-K44339278","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cccnc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)NC3CCCCC3)cc21","NameAliasMer":"BRD-K44339278","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31483891","pert_iname":"BRD-K31483891","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cc(F)ccc2F)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K31483891","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44401506","pert_iname":"BRD-K44401506","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@@H](CC(=O)N5CCCCC5)O[C@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K44401506","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36726853","pert_iname":"BRD-K36726853","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)N[C@@H](C)c5ccccc5)O[C@@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K36726853","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31844308","pert_iname":"BRD-K31844308","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4ccccn4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K31844308","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43918778","pert_iname":"BRD-K43918778","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)N5CCc6ccccc6C5)O[C@@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K43918778","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24025166","pert_iname":"BRD-K24025166","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NS(C)(=O)=O)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K24025166","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31462164","pert_iname":"BRD-K31462164","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4cccc(F)c4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K31462164","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45471346","pert_iname":"BRD-K45471346","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K45471346","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24640918","pert_iname":"BRD-K24640918","canonical_smiles":"COC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(cc23)N(C)C)[C@@H](CO)O1","NameAliasMer":"BRD-K24640918","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29260599","pert_iname":"BRD-K29260599","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@H](CC(=O)N5CCc6ccccc6C5)O[C@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K29260599","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34095226","pert_iname":"BRD-K34095226","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)N2CCOCC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3cccnc3)cc21","NameAliasMer":"BRD-K34095226","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47237224","pert_iname":"BRD-K47237224","canonical_smiles":"CN(C)C(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K47237224","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40452322","pert_iname":"BRD-K40452322","canonical_smiles":"CN(C)C(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K40452322","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32522318","pert_iname":"BRD-K32522318","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC2CC2)C[C@H]2[C@@H]1Oc1ccc(NS(=O)(=O)c3ccccc3)cc21","NameAliasMer":"BRD-K32522318","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38558166","pert_iname":"BRD-K38558166","canonical_smiles":"OC[C@@H]1O[C@@H](CC(O)=O)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K38558166","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28535931","pert_iname":"BRD-K28535931","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K28535931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40265664","pert_iname":"BRD-K40265664","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3cccnc3)cc21","NameAliasMer":"BRD-K40265664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25844701","pert_iname":"BRD-K25844701","canonical_smiles":"COC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K25844701","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30283890","pert_iname":"BRD-K30283890","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)C3CCOCC3)cc21","NameAliasMer":"BRD-K30283890","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30176130","pert_iname":"BRD-K30176130","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@@H](CC(=O)N[C@@H](C)c5ccccc5)O[C@@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K30176130","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29673910","pert_iname":"BRD-K29673910","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC2CC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3cccnc3)cc21","NameAliasMer":"BRD-K29673910","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43186783","pert_iname":"BRD-K43186783","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCC2CC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K43186783","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45569026","pert_iname":"BRD-K45569026","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC2CC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K45569026","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33757887","pert_iname":"BRD-K33757887","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](CO)O[C@H](C[C@@H]3c2c1)CC(=O)NCc1ccc(cc1)-c1ccccc1","NameAliasMer":"BRD-K33757887","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47160864","pert_iname":"BRD-K47160864","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K47160864","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25675728","pert_iname":"BRD-K25675728","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccccn4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K25675728","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33748896","pert_iname":"BRD-K33748896","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(cc23)NS(C)(=O)=O)[C@@H](CO)O1","NameAliasMer":"BRD-K33748896","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23434564","pert_iname":"BRD-K23434564","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(cc23)NS(C)(=O)=O)[C@H](CO)O1","NameAliasMer":"BRD-K23434564","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24929039","pert_iname":"BRD-K24929039","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)C3CCOCC3)cc21","NameAliasMer":"BRD-K24929039","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41192068","pert_iname":"BRD-K41192068","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)C3CCOCC3)cc21","NameAliasMer":"BRD-K41192068","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39449566","pert_iname":"BRD-K39449566","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K39449566","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37132815","pert_iname":"BRD-K37132815","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)N2CCOCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)c3cccnc3)cc21","NameAliasMer":"BRD-K37132815","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35472285","pert_iname":"BRD-K35472285","canonical_smiles":"COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(cc23)NS(C)(=O)=O)[C@H](CO)O1","NameAliasMer":"BRD-K35472285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32913479","pert_iname":"BRD-K32913479","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4cccc(F)c4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K32913479","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37698302","pert_iname":"BRD-K37698302","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4ccccn4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K37698302","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25646425","pert_iname":"BRD-K25646425","canonical_smiles":"COCCNC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)CC4CC4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K25646425","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44833533","pert_iname":"BRD-K44833533","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cccc(F)c2)C[C@H]2[C@@H]1Oc1ccc(NS(=O)(=O)c3ccc(F)cc3)cc21","NameAliasMer":"BRD-K44833533","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33268483","pert_iname":"BRD-K33268483","canonical_smiles":"OC[C@@H]1O[C@@H](CC(O)=O)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K33268483","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46152990","pert_iname":"BRD-K46152990","canonical_smiles":"COC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Cc4ccncc4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K46152990","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K41548770","pert_iname":"BRD-K41548770","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4ccc(OC)cc4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K41548770","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K63155804","pert_iname":"BRD-K63155804","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccccn2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K63155804","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K66013406","pert_iname":"BRD-K66013406","canonical_smiles":"COC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K66013406","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K57498440","pert_iname":"BRD-K57498440","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4ccc(OC)cc4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K57498440","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K62892366","pert_iname":"BRD-K62892366","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K62892366","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52582315","pert_iname":"BRD-K52582315","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cccc(F)c2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3cccnc3)cc21","NameAliasMer":"BRD-K52582315","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67403750","pert_iname":"BRD-K67403750","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C[C@H]2[C@@H]1Oc1ccc(NS(=O)(=O)c3ccc(F)cc3)cc21","NameAliasMer":"BRD-K67403750","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K58286708","pert_iname":"BRD-K58286708","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC2CC2)C[C@@H]2[C@H]1Oc1ccc(NS(=O)(=O)c3ccccc3)cc21","NameAliasMer":"BRD-K58286708","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64730761","pert_iname":"BRD-K64730761","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC2CC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Cc3ccncc3)cc21","NameAliasMer":"BRD-K64730761","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52989901","pert_iname":"BRD-K52989901","canonical_smiles":"CN(C)c1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4ccc(Cl)cc4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K52989901","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64823749","pert_iname":"BRD-K64823749","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)C[C@@H]2[C@H]1Oc1ccc(NS(=O)(=O)c3ccc(F)cc3)cc21","NameAliasMer":"BRD-K64823749","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67284043","pert_iname":"BRD-K67284043","canonical_smiles":"OC[C@H]1O[C@H](C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21)CC(=O)NCc1ccc2OCOc2c1","NameAliasMer":"BRD-K67284043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54769228","pert_iname":"BRD-K54769228","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)C[C@H]2[C@@H]1Oc1ccc(NS(=O)(=O)c3ccc(F)cc3)cc21","NameAliasMer":"BRD-K54769228","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47673408","pert_iname":"BRD-K47673408","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@H](CO)O[C@@H](C[C@@H]3c2c1)CC(=O)NCCc1ccccc1","NameAliasMer":"BRD-K47673408","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67131822","pert_iname":"BRD-K67131822","canonical_smiles":"CN(C)C(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K67131822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54250149","pert_iname":"BRD-K54250149","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K54250149","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49999779","pert_iname":"BRD-K49999779","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cccc(F)c2)C[C@@H]2[C@H]1Oc1ccc(NS(=O)(=O)c3ccc(F)cc3)cc21","NameAliasMer":"BRD-K49999779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61877191","pert_iname":"BRD-K61877191","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cc(F)ccc2F)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Cc3ccncc3)cc21","NameAliasMer":"BRD-K61877191","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59638683","pert_iname":"BRD-K59638683","canonical_smiles":"COC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(cc23)N(C)C)[C@@H](CO)O1","NameAliasMer":"BRD-K59638683","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57045425","pert_iname":"BRD-K57045425","canonical_smiles":"COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)CN(C)C)cc34)[C@H](CO)O2)cc1","NameAliasMer":"BRD-K57045425","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64447917","pert_iname":"BRD-K64447917","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K64447917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64299311","pert_iname":"BRD-K64299311","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccc(Cl)cc4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K64299311","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66955555","pert_iname":"BRD-K66955555","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K66955555","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53388755","pert_iname":"BRD-K53388755","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC2CC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)c3cccnc3)cc21","NameAliasMer":"BRD-K53388755","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64939364","pert_iname":"BRD-K64939364","canonical_smiles":"COCCNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K64939364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66838902","pert_iname":"BRD-K66838902","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc21","NameAliasMer":"BRD-K66838902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56857396","pert_iname":"BRD-K56857396","canonical_smiles":"COC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(cc23)N(C)C)[C@@H](CO)O1","NameAliasMer":"BRD-K56857396","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56415410","pert_iname":"BRD-K56415410","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K56415410","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56357490","pert_iname":"BRD-K56357490","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)N[C@@H](C)c5ccccc5)O[C@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K56357490","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64337372","pert_iname":"BRD-K64337372","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC2CC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K64337372","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58066822","pert_iname":"BRD-K58066822","canonical_smiles":"CN(C)C(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K58066822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63964208","pert_iname":"BRD-K63964208","canonical_smiles":"COCCNC(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NS(C)(=O)=O)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K63964208","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61182411","pert_iname":"BRD-K61182411","canonical_smiles":"OC[C@@H]1O[C@H](CC(O)=O)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K61182411","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50247051","pert_iname":"BRD-K50247051","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC(F)(F)F)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccccc3F)cc21","NameAliasMer":"BRD-K50247051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55164454","pert_iname":"BRD-K55164454","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccccc3F)cc21","NameAliasMer":"BRD-K55164454","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58208155","pert_iname":"BRD-K58208155","canonical_smiles":"COC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(cc23)N(C)C)[C@H](CO)O1","NameAliasMer":"BRD-K58208155","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54317642","pert_iname":"BRD-K54317642","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)C3CCC3)cc21","NameAliasMer":"BRD-K54317642","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48029682","pert_iname":"BRD-K48029682","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4ccncc4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K48029682","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59930979","pert_iname":"BRD-K59930979","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cccnc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)NC3CCCCC3)cc21","NameAliasMer":"BRD-K59930979","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66559139","pert_iname":"BRD-K66559139","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC2CC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)c3cccnc3)cc21","NameAliasMer":"BRD-K66559139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56868780","pert_iname":"BRD-K56868780","canonical_smiles":"COCCNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NS(C)(=O)=O)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K56868780","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64509887","pert_iname":"BRD-K64509887","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K64509887","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K54785691","pert_iname":"BRD-K54785691","canonical_smiles":"COC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(cc23)N(C)C)[C@H](CO)O1","NameAliasMer":"BRD-K54785691","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K53326976","pert_iname":"BRD-K53326976","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)CC4CC4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K53326976","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K73042446","pert_iname":"BRD-K73042446","canonical_smiles":"CCCNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K73042446","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K77965546","pert_iname":"BRD-K77965546","canonical_smiles":"CCCNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K77965546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87404495","pert_iname":"BRD-K87404495","canonical_smiles":"CCCNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K87404495","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73183447","pert_iname":"BRD-K73183447","canonical_smiles":"COc1ccc(CNC(=O)C[C@H]2C[C@@H]3[C@@H](Oc4ccc(NC(=O)CN(C)C)cc34)[C@H](CO)O2)cc1","NameAliasMer":"BRD-K73183447","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79020643","pert_iname":"BRD-K79020643","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](CO)O[C@@H](C[C@H]3c2c1)CC(=O)NCc1ccc(cc1)-c1ccccc1","NameAliasMer":"BRD-K79020643","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90359063","pert_iname":"BRD-K90359063","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)C[C@H]2[C@@H]1Oc1ccc(NS(=O)(=O)c3ccc(F)cc3)cc21","NameAliasMer":"BRD-K90359063","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75807319","pert_iname":"BRD-K75807319","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NS(C)(=O)=O)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K75807319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91079447","pert_iname":"BRD-K91079447","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K91079447","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91423144","pert_iname":"BRD-K91423144","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K91423144","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78347804","pert_iname":"BRD-K78347804","canonical_smiles":"CN(C)c1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccc(Cl)cc4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K78347804","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92349794","pert_iname":"BRD-K92349794","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(cc2)-c2ccccc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K92349794","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89182571","pert_iname":"BRD-K89182571","canonical_smiles":"CCCNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)CC4CC4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K89182571","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78007953","pert_iname":"BRD-K78007953","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4ccc5OCOc5c4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K78007953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75775113","pert_iname":"BRD-K75775113","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)N5CCc6ccccc6C5)O[C@@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K75775113","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81656074","pert_iname":"BRD-K81656074","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@@H](CC(=O)N5CCc6ccccc6C5)O[C@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K81656074","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72533381","pert_iname":"BRD-K72533381","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCC2CC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Cc3ccncc3)cc21","NameAliasMer":"BRD-K72533381","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85572169","pert_iname":"BRD-K85572169","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K85572169","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90746817","pert_iname":"BRD-K90746817","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccnc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)NC3CCCCC3)cc21","NameAliasMer":"BRD-K90746817","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79732056","pert_iname":"BRD-K79732056","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCCN2CCCCC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K79732056","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85392247","pert_iname":"BRD-K85392247","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccn2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K85392247","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69569958","pert_iname":"BRD-K69569958","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccccn2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K69569958","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81669067","pert_iname":"BRD-K81669067","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccn2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K81669067","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70712582","pert_iname":"BRD-K70712582","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccncc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)C3CCC3)cc21","NameAliasMer":"BRD-K70712582","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87259147","pert_iname":"BRD-K87259147","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC2CC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Cc3ccncc3)cc21","NameAliasMer":"BRD-K87259147","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72646819","pert_iname":"BRD-K72646819","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCC2CC2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3cccnc3)cc21","NameAliasMer":"BRD-K72646819","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87241988","pert_iname":"BRD-K87241988","canonical_smiles":"COC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K87241988","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90157100","pert_iname":"BRD-K90157100","canonical_smiles":"CN(C)C(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccccc4F)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K90157100","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80028364","pert_iname":"BRD-K80028364","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)C3CCOCC3)cc21","NameAliasMer":"BRD-K80028364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89014570","pert_iname":"BRD-K89014570","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2cccc(F)c2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)c3cccnc3)cc21","NameAliasMer":"BRD-K89014570","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87205390","pert_iname":"BRD-K87205390","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)c4cccnc4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K87205390","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77663497","pert_iname":"BRD-K77663497","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K77663497","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81501934","pert_iname":"BRD-K81501934","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccc(Cl)cc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K81501934","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75073699","pert_iname":"BRD-K75073699","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccccc3F)cc21","NameAliasMer":"BRD-K75073699","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75807957","pert_iname":"BRD-K75807957","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccccn2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K75807957","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70093308","pert_iname":"BRD-K70093308","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2ccccn2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)CC3CC3)cc21","NameAliasMer":"BRD-K70093308","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90133770","pert_iname":"BRD-K90133770","canonical_smiles":"OC[C@@H]1O[C@@H](CC(=O)NCc2cccnc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)NC3CCCCC3)cc21","NameAliasMer":"BRD-K90133770","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90325960","pert_iname":"BRD-K90325960","canonical_smiles":"COCCNC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)CC4CC4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K90325960","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74988798","pert_iname":"BRD-K74988798","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@H]4[C@H](C[C@H](CC(=O)N5CCc6ccccc6C5)O[C@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K74988798","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K88200581","pert_iname":"BRD-K88200581","canonical_smiles":"COc1ccc(NC(=O)Nc2ccc3O[C@@H]4[C@@H](C[C@H](CC(=O)N5CCc6ccccc6C5)O[C@@H]4CO)c3c2)cc1","NameAliasMer":"BRD-K88200581","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K88421348","pert_iname":"BRD-K88421348","canonical_smiles":"CN(C)C(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K88421348","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K71537757","pert_iname":"BRD-K71537757","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)C[C@@H]2[C@H]1Oc1ccc(NS(=O)(=O)c3ccc(F)cc3)cc21","NameAliasMer":"BRD-K71537757","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91615044","pert_iname":"BRD-K91615044","canonical_smiles":"CN(C)C(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)NC4CCCC4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K91615044","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86587289","pert_iname":"BRD-K86587289","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)NC4CCCC4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K86587289","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72685049","pert_iname":"BRD-K72685049","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)NCc2cccc(F)c2)C[C@@H]2[C@H]1Oc1ccc(NS(=O)(=O)c3ccc(F)cc3)cc21","NameAliasMer":"BRD-K72685049","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75887263","pert_iname":"BRD-K75887263","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](CO)O[C@H](C[C@H]3c2c1)CC(=O)NCCc1ccccc1","NameAliasMer":"BRD-K75887263","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85720719","pert_iname":"BRD-K85720719","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2ccc(Cl)cc2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)c3ccc4OCOc4c3)cc21","NameAliasMer":"BRD-K85720719","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81370109","pert_iname":"BRD-K81370109","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)NC4CCCC4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K81370109","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91467861","pert_iname":"BRD-K91467861","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccc3OCOc3c2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc21","NameAliasMer":"BRD-K91467861","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77950699","pert_iname":"BRD-K77950699","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCC2CC2)C[C@H]2[C@@H]1Oc1ccc(NS(=O)(=O)c3ccccc3)cc21","NameAliasMer":"BRD-K77950699","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82187446","pert_iname":"BRD-K82187446","canonical_smiles":"OC[C@H]1O[C@H](CC(=O)NCc2ccccn2)C[C@@H]2[C@H]1Oc1ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc21","NameAliasMer":"BRD-K82187446","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92124212","pert_iname":"BRD-K92124212","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K92124212","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82068522","pert_iname":"BRD-K82068522","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@@H](CC(=O)NCc4ccc(OC)cc4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K82068522","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91060460","pert_iname":"BRD-K91060460","canonical_smiles":"COC(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K91060460","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74317118","pert_iname":"BRD-K74317118","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4ccc(OC)cc4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K74317118","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74896637","pert_iname":"BRD-K74896637","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4ccc(OC)cc4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K74896637","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90744477","pert_iname":"BRD-K90744477","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)C4CCOCC4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K90744477","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91469267","pert_iname":"BRD-K91469267","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)CC4CC4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K91469267","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76415727","pert_iname":"BRD-K76415727","canonical_smiles":"CN1CCN(CC1)C(=O)C[C@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K76415727","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86039224","pert_iname":"BRD-K86039224","canonical_smiles":"COc1cccc(c1)S(=O)(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4cccc(F)c4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K86039224","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79627231","pert_iname":"BRD-K79627231","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@@H](CC(=O)NCc4ccc(Oc5ccccc5)cc4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K79627231","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91354770","pert_iname":"BRD-K91354770","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4ccc(Oc5ccccc5)cc4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K91354770","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81888673","pert_iname":"BRD-K81888673","canonical_smiles":"CS(=O)(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4ccncc4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K81888673","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87926172","pert_iname":"BRD-K87926172","canonical_smiles":"COC(=O)C[C@@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K87926172","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70683012","pert_iname":"BRD-K70683012","canonical_smiles":"COCCNC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)CC4CC4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K70683012","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80897487","pert_iname":"BRD-K80897487","canonical_smiles":"CN(C)C(=O)C[C@H]1C[C@@H]2[C@@H](Oc3ccc(NC(=O)NC4CCCC4)cc23)[C@@H](CO)O1","NameAliasMer":"BRD-K80897487","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70532227","pert_iname":"BRD-K70532227","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](C[C@H](CC(=O)NCc4ccc(OC)cc4)O[C@@H]3CO)c2c1","NameAliasMer":"BRD-K70532227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74245698","pert_iname":"BRD-K74245698","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccc(F)c2)C[C@H]2[C@@H]1Oc1ccc(NS(=O)(=O)c3ccc(F)cc3)cc21","NameAliasMer":"BRD-K74245698","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73695595","pert_iname":"BRD-K73695595","canonical_smiles":"COC(=O)C[C@@H]1C[C@H]2[C@H](Oc3ccc(NC(=O)Nc4ccccc4)cc23)[C@H](CO)O1","NameAliasMer":"BRD-K73695595","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87853964","pert_iname":"BRD-K87853964","canonical_smiles":"CN(C)CC(=O)Nc1ccc2O[C@H]3[C@H](C[C@H](CC(=O)NCc4ccc5OCOc5c4)O[C@H]3CO)c2c1","NameAliasMer":"BRD-K87853964","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84792324","pert_iname":"BRD-K84792324","canonical_smiles":"OC[C@H]1O[C@@H](CC(=O)N2CCOCC2)C[C@H]2[C@@H]1Oc1ccc(NC(=O)Nc3ccc(F)cc3)cc21","NameAliasMer":"BRD-K84792324","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86208187","pert_iname":"BRD-K86208187","canonical_smiles":"OC[C@@H]1O[C@H](CC(=O)NCc2cccc(F)c2)C[C@@H]2[C@H]1Oc1ccc(NS(=O)(=O)c3ccc(F)cc3)cc21","NameAliasMer":"BRD-K86208187","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81801123","pert_iname":"BRD-K81801123","canonical_smiles":"COCC(=O)Nc1ccc2O[C@@H]3[C@@H](CO)O[C@@H](C[C@@H]3c2c1)CC(=O)NCc1ccc(cc1)-c1ccccc1","NameAliasMer":"BRD-K81801123","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91962463","pert_iname":"BRD-K91962463","canonical_smiles":"COCC(=O)Nc1ccc2O[C@H]3[C@@H](CO)O[C@@H](C[C@H]3c2c1)CC(=O)NCc1ccc(cc1)-c1ccccc1","NameAliasMer":"BRD-K91962463","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A77414132","pert_iname":"emetine-hcl","NameAliasMer":"emetine-hcl","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A91712064","pert_iname":"BRD-A91712064","NameAliasMer":"BRD-A91712064","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34532661","pert_iname":"BRD-K34532661","NameAliasMer":"BRD-K34532661","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99006945","pert_iname":"BRD-K99006945","NameAliasMer":"BRD-K99006945","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A42556028","pert_iname":"1B","NameAliasMer":"1B","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02199688","pert_iname":"BRD-K02199688","NameAliasMer":"BRD-K02199688","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20520611","pert_iname":"BRD-K20520611","NameAliasMer":"BRD-K20520611","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21662756","pert_iname":"BRD-K21662756","NameAliasMer":"BRD-K21662756","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36855468","pert_iname":"BRD-K36855468","NameAliasMer":"BRD-K36855468","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50950731","pert_iname":"BRD-K50950731","NameAliasMer":"BRD-K50950731","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51323894","pert_iname":"BRD-K51323894","NameAliasMer":"BRD-K51323894","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52391588","pert_iname":"BRD-K52391588","NameAliasMer":"BRD-K52391588","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55606442","pert_iname":"BRD-K55606442","NameAliasMer":"BRD-K55606442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64632606","pert_iname":"BRD-K64632606","NameAliasMer":"BRD-K64632606","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64704925","pert_iname":"BRD-K64704925","NameAliasMer":"BRD-K64704925","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82249895","pert_iname":"BRD-K82249895","NameAliasMer":"BRD-K82249895","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15212237","pert_iname":"BRD-K15212237","NameAliasMer":"BRD-K15212237","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44498686","pert_iname":"BRD-K44498686","NameAliasMer":"BRD-K44498686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19826688","pert_iname":"BRD-K19826688","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-K19826688","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29107232","pert_iname":"BRD-K29107232","NameAliasMer":"BRD-K29107232","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19857788","pert_iname":"BRD-K19857788","NameAliasMer":"BRD-K19857788","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65066005","pert_iname":"BRD-K65066005","NameAliasMer":"BRD-K65066005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48261502","pert_iname":"BRD-K48261502","NameAliasMer":"BRD-K48261502","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46812248","pert_iname":"BRD-K46812248","NameAliasMer":"BRD-K46812248","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72388814","pert_iname":"BRD-K72388814","NameAliasMer":"BRD-K72388814","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19605006","pert_iname":"BRD-K19605006","NameAliasMer":"BRD-K19605006","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87142753","pert_iname":"BRD-K87142753","NameAliasMer":"BRD-K87142753","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33863658","pert_iname":"BRD-K33863658","NameAliasMer":"BRD-K33863658","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46429791","pert_iname":"BRD-K46429791","NameAliasMer":"BRD-K46429791","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53443480","pert_iname":"BRD-K53443480","NameAliasMer":"BRD-K53443480","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22556008","pert_iname":"BRD-K22556008","NameAliasMer":"BRD-K22556008","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82374451","pert_iname":"BRD-K82374451","NameAliasMer":"BRD-K82374451","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19549381","pert_iname":"BRD-K19549381","NameAliasMer":"BRD-K19549381","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84858116","pert_iname":"BRD-K84858116","NameAliasMer":"BRD-K84858116","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98578978","pert_iname":"BRD-K98578978","NameAliasMer":"BRD-K98578978","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44104823","pert_iname":"BRD-K44104823","NameAliasMer":"BRD-K44104823","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19114016","pert_iname":"BRD-K19114016","NameAliasMer":"BRD-K19114016","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47503321","pert_iname":"BRD-K47503321","NameAliasMer":"BRD-K47503321","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22621125","pert_iname":"BRD-K22621125","NameAliasMer":"BRD-K22621125","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82754593","pert_iname":"BRD-K82754593","NameAliasMer":"BRD-K82754593","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80506091","pert_iname":"BRD-K80506091","NameAliasMer":"BRD-K80506091","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92916754","pert_iname":"BRD-K92916754","NameAliasMer":"BRD-K92916754","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10311421","pert_iname":"BRD-K10311421","NameAliasMer":"BRD-K10311421","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18665655","pert_iname":"BRD-K18665655","NameAliasMer":"BRD-K18665655","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18463114","pert_iname":"BRD-K18463114","NameAliasMer":"BRD-K18463114","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83634925","pert_iname":"BRD-K83634925","NameAliasMer":"BRD-K83634925","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99368887","pert_iname":"BRD-K99368887","NameAliasMer":"BRD-K99368887","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38965104","pert_iname":"BRD-K38965104","NameAliasMer":"BRD-K38965104","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18370413","pert_iname":"BRD-K18370413","NameAliasMer":"BRD-K18370413","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72829641","pert_iname":"BRD-K72829641","NameAliasMer":"BRD-K72829641","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K96139944","pert_iname":"BRD-K96139944","NameAliasMer":"BRD-K96139944","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68150953","pert_iname":"BRD-K68150953","NameAliasMer":"BRD-K68150953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00761520","pert_iname":"BRD-K00761520","NameAliasMer":"BRD-K00761520","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02310245","pert_iname":"BRD-K02310245","NameAliasMer":"BRD-K02310245","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58733508","pert_iname":"BRD-K58733508","NameAliasMer":"BRD-K58733508","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68963779","pert_iname":"BRD-K68963779","NameAliasMer":"BRD-K68963779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27193300","pert_iname":"BRD-K27193300","NameAliasMer":"BRD-K27193300","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43767732","pert_iname":"BRD-K43767732","NameAliasMer":"BRD-K43767732","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99195899","pert_iname":"BRD-K99195899","NameAliasMer":"BRD-K99195899","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00837228","pert_iname":"BRD-K00837228","NameAliasMer":"BRD-K00837228","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01161236","pert_iname":"BRD-K01161236","NameAliasMer":"BRD-K01161236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01009906","pert_iname":"BRD-K01009906","NameAliasMer":"BRD-K01009906","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16111325","pert_iname":"BRD-K16111325","NameAliasMer":"BRD-K16111325","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A18945128","pert_iname":"BRD-A18945128","NameAliasMer":"BRD-A18945128","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10417088","pert_iname":"BRD-K10417088","NameAliasMer":"BRD-K10417088","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01536322","pert_iname":"BRD-K01536322","NameAliasMer":"BRD-K01536322","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78612156","pert_iname":"BRD-K78612156","NameAliasMer":"BRD-K78612156","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00554047","pert_iname":"BRD-K00554047","NameAliasMer":"BRD-K00554047","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70759276","pert_iname":"BRD-K70759276","NameAliasMer":"BRD-K70759276","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00462298","pert_iname":"BRD-K00462298","NameAliasMer":"BRD-K00462298","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15170371","pert_iname":"BRD-K15170371","NameAliasMer":"BRD-K15170371","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89637195","pert_iname":"BRD-K89637195","NameAliasMer":"BRD-K89637195","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27452769","pert_iname":"BRD-K27452769","NameAliasMer":"BRD-K27452769","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81170493","pert_iname":"BRD-K81170493","NameAliasMer":"BRD-K81170493","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M78942891","pert_iname":"BRD-M78942891","NameAliasMer":"BRD-M78942891","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64494970","pert_iname":"BRD-K64494970","NameAliasMer":"BRD-K64494970","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81335284","pert_iname":"BRD-K81335284","NameAliasMer":"BRD-K81335284","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81700534","pert_iname":"BRD-K81700534","NameAliasMer":"BRD-K81700534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A05715709","pert_iname":"BRD-A05715709","NameAliasMer":"BRD-A05715709","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44573794","pert_iname":"BRD-K44573794","NameAliasMer":"BRD-K44573794","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55630925","pert_iname":"BRD-K55630925","NameAliasMer":"BRD-K55630925","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31406481","pert_iname":"VU-0155056","NameAliasMer":"VU-0155056","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21448636","pert_iname":"BRD-K21448636","NameAliasMer":"BRD-K21448636","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35558836","pert_iname":"BRD-K35558836","NameAliasMer":"BRD-K35558836","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06122322","pert_iname":"BRD-K06122322","NameAliasMer":"BRD-K06122322","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83030136","pert_iname":"AT-406","NameAliasMer":"AT-406","t_gn_sym":"BIRC3","mergeTargets":"BIRC3","Ntar":1,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Death Receptor Signalling; Deubiquitination; IKK complex recruitment mediated by RIP1; Immune System; Innate Immune System; Metabolism of proteins; MyD88-independent TLR4 cascade; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Post-translational protein modification; Programmed Cell Death; RIPK1-mediated regulated necrosis; Regulated Necrosis; Regulation of TNFR1 signaling; Regulation of necroptotic cell death; Signal Transduction; TICAM1, RIP1-mediated IKK complex recruitment; TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR2 non-canonical NF-kB pathway; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Ub-specific processing proteases"}
{"pert_id":"BRD-K95786485","pert_iname":"BRD-K95786485","NameAliasMer":"BRD-K95786485","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84288283","pert_iname":"BRD-K84288283","NameAliasMer":"BRD-K84288283","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19926581","pert_iname":"BRD-K19926581","NameAliasMer":"BRD-K19926581","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19350260","pert_iname":"BRD-K19350260","NameAliasMer":"BRD-K19350260","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52001172","pert_iname":"BRD-K52001172","NameAliasMer":"BRD-K52001172","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64360401","pert_iname":"BRD-K64360401","NameAliasMer":"BRD-K64360401","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18269444","pert_iname":"BRD-K18269444","NameAliasMer":"BRD-K18269444","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43206993","pert_iname":"BRD-K43206993","NameAliasMer":"BRD-K43206993","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01397631","pert_iname":"BRD-K01397631","NameAliasMer":"BRD-K01397631","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10034020","pert_iname":"BRD-K10034020","NameAliasMer":"BRD-K10034020","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10685794","pert_iname":"BRD-K10685794","NameAliasMer":"BRD-K10685794","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95597153","pert_iname":"BRD-K95597153","NameAliasMer":"BRD-K95597153","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57701450","pert_iname":"BRD-K57701450","NameAliasMer":"BRD-K57701450","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A69127847","pert_iname":"BRD-A69127847","NameAliasMer":"BRD-A69127847","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30129319","pert_iname":"BRD-K30129319","NameAliasMer":"BRD-K30129319","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95931117","pert_iname":"BRD-K95931117","NameAliasMer":"BRD-K95931117","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94322521","pert_iname":"BRD-K94322521","NameAliasMer":"BRD-K94322521","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02526659","pert_iname":"BRD-K02526659","NameAliasMer":"BRD-K02526659","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04919785","pert_iname":"BRD-K04919785","NameAliasMer":"BRD-K04919785","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28433302","pert_iname":"BRD-K28433302","NameAliasMer":"BRD-K28433302","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29232285","pert_iname":"BRD-K29232285","NameAliasMer":"BRD-K29232285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21274734","pert_iname":"BRD-K21274734","NameAliasMer":"BRD-K21274734","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20016490","pert_iname":"BRD-K20016490","NameAliasMer":"BRD-K20016490","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23682005","pert_iname":"BRD-K23682005","NameAliasMer":"BRD-K23682005","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59466999","pert_iname":"BRD-K59466999","NameAliasMer":"BRD-K59466999","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98596482","pert_iname":"BRD-K98596482","NameAliasMer":"BRD-K98596482","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12890410","pert_iname":"BRD-K12890410","NameAliasMer":"BRD-K12890410","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40156405","pert_iname":"BRD-K40156405","NameAliasMer":"BRD-K40156405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17191028","pert_iname":"BRD-K17191028","NameAliasMer":"BRD-K17191028","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78472431","pert_iname":"BRD-K78472431","NameAliasMer":"BRD-K78472431","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72005960","pert_iname":"BRD-K72005960","NameAliasMer":"BRD-K72005960","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13659644","pert_iname":"BRD-K13659644","NameAliasMer":"BRD-K13659644","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55442907","pert_iname":"BRD-K55442907","NameAliasMer":"BRD-K55442907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29254075","pert_iname":"BRD-K29254075","NameAliasMer":"BRD-K29254075","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M74304337","pert_iname":"BRD-M74304337","NameAliasMer":"BRD-M74304337","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55242822","pert_iname":"BRD-K55242822","NameAliasMer":"BRD-K55242822","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27398334","pert_iname":"BRD-K27398334","NameAliasMer":"BRD-K27398334","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54655126","pert_iname":"BRD-K54655126","NameAliasMer":"BRD-K54655126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78715410","pert_iname":"BRD-K78715410","NameAliasMer":"BRD-K78715410","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65694520","pert_iname":"BRD-K65694520","NameAliasMer":"BRD-K65694520","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70650803","pert_iname":"BRD-K70650803","NameAliasMer":"BRD-K70650803","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72354379","pert_iname":"BRD-K72354379","NameAliasMer":"BRD-K72354379","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59037718","pert_iname":"BRD-K59037718","NameAliasMer":"BRD-K59037718","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90618376","pert_iname":"BRD-K90618376","NameAliasMer":"BRD-K90618376","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24379297","pert_iname":"BRD-K24379297","NameAliasMer":"BRD-K24379297","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68252161","pert_iname":"BRD-K68252161","NameAliasMer":"BRD-K68252161","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19639492","pert_iname":"BRD-K19639492","NameAliasMer":"BRD-K19639492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43303828","pert_iname":"BRD-K43303828","NameAliasMer":"BRD-K43303828","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47116958","pert_iname":"BRD-K47116958","NameAliasMer":"BRD-K47116958","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31455027","pert_iname":"BRD-K31455027","NameAliasMer":"BRD-K31455027","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03756038","pert_iname":"BRD-K03756038","NameAliasMer":"BRD-K03756038","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17516382","pert_iname":"alsterpaullone","NameAliasMer":"alsterpaullone","t_gn_sym":"CDK1; CDK5; CDK6; CDK9; CHEK2; GSK3A; GSK3B; MAP3K11; MAP3K9; MAP4K2; MAP4K4; MAP4K5; MINK1; NUAK1; PHKG1; TGFBR2","mergeTargets":"CDK1; CDK5; CDK6; CDK9; CHEK2; GSK3A; GSK3B; MAP3K11; MAP3K9; MAP4K2; MAP4K4; MAP4K5; MINK1; NUAK1; PHKG1; TGFBR2","Ntar":16,"isLAD":true,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; AXIN missense mutants destabilize the destruction complex; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Anchoring of the basal body to the plasma membrane; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin phosphorylation cascade; CDC42 GTPase cycle; CRMPs in Sema3A signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin D associated events in G1; DARPP-32 events; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of TGF-beta receptor signaling; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Factors involved in megakaryocyte development and platelet production; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of RNA Pol II elongation complex; G alpha (i) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Golgi Cisternae Pericentriolar Stack Reorganization; HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV elongation arrest and recovery; Hedgehog 'off' state; Hemostasis; Host Interactions of HIV factors; IRE1alpha activates chaperones; Infection with Mycobacterium tuberculosis; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Interactions of Tat with host cellular proteins; Intracellular signaling by second messengers; Late Phase of HIV Life Cycle; Loss of Function of SMAD2/3 in Cancer; Loss of Function of TGFBR1 in Cancer; Loss of Function of TGFBR2 in Cancer; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Maturation of nucleoprotein; Metabolism; Metabolism of carbohydrates; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; NGF-stimulated transcription; Nervous system development; Neurodegenerative Diseases; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Oncogene Induced Senescence; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pausing and recovery of HIV elongation; Pausing and recovery of Tat-mediated HIV elongation; Phosphorylation of Emi1; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase cycle; RHOG GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA polymerase II transcribes snRNA genes; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of HSF1-mediated heat shock response; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX1 Expression and Activity; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; Response of Mtb to phagocytosis; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SMAD2/3 Phosphorylation Motif Mutants in Cancer; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by WNT; Signaling by WNT in cancer; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Stabilization of p53; Suppression of apoptosis; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 KD Mutants in Cancer; TGFBR1 LBD Mutants in Cancer; TGFBR2 Kinase Domain Mutants in Cancer; TGFBR2 MSI Frameshift Mutants in Cancer; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Tat-mediated HIV elongation arrest and recovery; Tat-mediated elongation of the HIV-1 transcript; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcription of the HIV genome; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Truncations of AMER1 destabilize the destruction complex; UCH proteinases; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; Unfolded Protein Response (UPR); XBP1(S) activates chaperone genes; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K87550320","pert_iname":"BRD-K87550320","NameAliasMer":"BRD-K87550320","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20754212","pert_iname":"BRD-K20754212","NameAliasMer":"BRD-K20754212","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43177857","pert_iname":"BRD-K43177857","NameAliasMer":"BRD-K43177857","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72568261","pert_iname":"BRD-K72568261","NameAliasMer":"BRD-K72568261","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92856060","pert_iname":"MW-MITF10","NameAliasMer":"MW-MITF10","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83525166","pert_iname":"BRD-K83525166","NameAliasMer":"BRD-K83525166","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81491172","pert_iname":"BRD-K81491172","NameAliasMer":"BRD-K81491172","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51831558","pert_iname":"BRD-K51831558","NameAliasMer":"BRD-K51831558","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21412571","pert_iname":"BRD-K21412571","NameAliasMer":"BRD-K21412571","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33563922","pert_iname":"BRD-K33563922","NameAliasMer":"BRD-K33563922","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A04845303","pert_iname":"BRD-A04845303","NameAliasMer":"BRD-A04845303","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08565465","pert_iname":"BRD-K08565465","NameAliasMer":"BRD-K08565465","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37142460","pert_iname":"MI-2","NameAliasMer":"MI-2","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A75976779","pert_iname":"BRD-A75976779","NameAliasMer":"BRD-A75976779","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16277767","pert_iname":"BRD-K16277767","NameAliasMer":"BRD-K16277767","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90846035","pert_iname":"BRD-K90846035","NameAliasMer":"BRD-K90846035","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K06057707","pert_iname":"p-anisidine.hcl","NameAliasMer":"p-anisidine.hcl","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K47904921","pert_iname":"BRD-K47904921","NameAliasMer":"BRD-K47904921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48178389","pert_iname":"BRD-K48178389","NameAliasMer":"BRD-K48178389","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49023266","pert_iname":"caprolactam","NameAliasMer":"caprolactam","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49080168","pert_iname":"BRD-K49080168","NameAliasMer":"BRD-K49080168","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49262771","pert_iname":"methyl-carbamate","NameAliasMer":"methyl-carbamate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52150534","pert_iname":"BRD-K52150534","NameAliasMer":"BRD-K52150534","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53997799","pert_iname":"BRD-K53997799","NameAliasMer":"BRD-K53997799","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54653656","pert_iname":"BRD-K54653656","NameAliasMer":"BRD-K54653656","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56106004","pert_iname":"nitrobenzene","NameAliasMer":"nitrobenzene","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56187579","pert_iname":"acetonitrile","NameAliasMer":"acetonitrile","t_gn_sym":"LYZ","mergeTargets":"LYZ","Ntar":1,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Antimicrobial peptides; Immune System; Innate Immune System; Metabolism of proteins; Neutrophil degranulation"}
{"pert_id":"BRD-K61844951","pert_iname":"BRD-K61844951","NameAliasMer":"BRD-K61844951","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62248526","pert_iname":"tetranitromethane","NameAliasMer":"tetranitromethane","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62743802","pert_iname":"BRD-K62743802","NameAliasMer":"BRD-K62743802","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63716333","pert_iname":"BRD-K63716333","NameAliasMer":"BRD-K63716333","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66695631","pert_iname":"BRD-K66695631","NameAliasMer":"BRD-K66695631","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69945243","pert_iname":"BRD-K69945243","NameAliasMer":"BRD-K69945243","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70333305","pert_iname":"BRD-K70333305","NameAliasMer":"BRD-K70333305","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72839221","pert_iname":"1-NITRONAPHTHALENE","NameAliasMer":"1-NITRONAPHTHALENE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73103636","pert_iname":"5-NITROACENAPHTHENE","NameAliasMer":"5-NITROACENAPHTHENE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74740347","pert_iname":"BRD-K74740347","NameAliasMer":"BRD-K74740347","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74974393","pert_iname":"BRD-K74974393","NameAliasMer":"BRD-K74974393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76289201","pert_iname":"cyclohexanone","NameAliasMer":"cyclohexanone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76893182","pert_iname":"BRD-K76893182","NameAliasMer":"BRD-K76893182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77637365","pert_iname":"BRD-K77637365","NameAliasMer":"BRD-K77637365","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78260339","pert_iname":"hexachlorobenzene","NameAliasMer":"hexachlorobenzene","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80473868","pert_iname":"BRD-K80473868","NameAliasMer":"BRD-K80473868","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80829348","pert_iname":"vinyl-acetate","NameAliasMer":"vinyl-acetate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80980337","pert_iname":"BRD-K80980337","NameAliasMer":"BRD-K80980337","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81073239","pert_iname":"BRD-K81073239","NameAliasMer":"BRD-K81073239","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81841463","pert_iname":"BRD-K81841463","NameAliasMer":"BRD-K81841463","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84077021","pert_iname":"BRD-K84077021","NameAliasMer":"BRD-K84077021","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85859564","pert_iname":"n-nitrosodiethanolamine","NameAliasMer":"n-nitrosodiethanolamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87352052","pert_iname":"BRD-K87352052","NameAliasMer":"BRD-K87352052","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89246364","pert_iname":"BRD-K89246364","NameAliasMer":"BRD-K89246364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89273686","pert_iname":"cyclohexylamine.hcl","NameAliasMer":"cyclohexylamine.hcl","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90275731","pert_iname":"BRD-K90275731","NameAliasMer":"BRD-K90275731","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90486084","pert_iname":"phthalamide","NameAliasMer":"phthalamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91410384","pert_iname":"methyl-parathion","NameAliasMer":"methyl-parathion","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91649600","pert_iname":"BRD-K91649600","NameAliasMer":"BRD-K91649600","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91692376","pert_iname":"iq","NameAliasMer":"iq","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91832210","pert_iname":"BRD-K91832210","NameAliasMer":"BRD-K91832210","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92904839","pert_iname":"BRD-K92904839","NameAliasMer":"BRD-K92904839","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94763113","pert_iname":"BRD-K94763113","NameAliasMer":"BRD-K94763113","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94874010","pert_iname":"BRD-K94874010","NameAliasMer":"BRD-K94874010","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94981866","pert_iname":"BRD-K94981866","NameAliasMer":"BRD-K94981866","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95910931","pert_iname":"BRD-K95910931","NameAliasMer":"BRD-K95910931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96129398","pert_iname":"BRD-K96129398","NameAliasMer":"BRD-K96129398","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96366326","pert_iname":"PCB-126","NameAliasMer":"PCB-126","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96666378","pert_iname":"BRD-K96666378","NameAliasMer":"BRD-K96666378","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98162554","pert_iname":"iodoform","NameAliasMer":"iodoform","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M19611175","pert_iname":"BRD-M19611175","NameAliasMer":"BRD-M19611175","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U37583957","pert_iname":"BRD-U37583957","NameAliasMer":"BRD-U37583957","Ntar":0,"isLAD":false}
{"pert_id":"CMAP-CRCGN-CB7950998","pert_iname":"CMAP-CRCGN-CB7950998","NameAliasMer":"CMAP-CRCGN-CB7950998","Ntar":0,"isLAD":false}
{"pert_id":"CMAP-CRCGN-CB7993113","pert_iname":"CMAP-CRCGN-CB7993113","NameAliasMer":"CMAP-CRCGN-CB7993113","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A05217942","pert_iname":"BRD-A05217942","NameAliasMer":"BRD-A05217942","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A06416737","pert_iname":"BRD-A06416737","NameAliasMer":"BRD-A06416737","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A08316103","pert_iname":"BRD-A08316103","NameAliasMer":"BRD-A08316103","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A21197264","pert_iname":"chlorendic-acid","NameAliasMer":"chlorendic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A31009033","pert_iname":"dipropylene-glycol","NameAliasMer":"dipropylene-glycol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A38994631","pert_iname":"BRD-A38994631","NameAliasMer":"BRD-A38994631","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A40653516","pert_iname":"aramite","NameAliasMer":"aramite","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A55236942","pert_iname":"BRD-A55236942","NameAliasMer":"BRD-A55236942","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A56332531","pert_iname":"BRD-A56332531","NameAliasMer":"BRD-A56332531","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A58013617","pert_iname":"BRD-A58013617","NameAliasMer":"BRD-A58013617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A58712619","pert_iname":"BRD-A58712619","NameAliasMer":"BRD-A58712619","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A59158939","pert_iname":"BRD-A59158939","NameAliasMer":"BRD-A59158939","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A60091465","pert_iname":"BRD-A60091465","NameAliasMer":"BRD-A60091465","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A63289646","pert_iname":"endosulfan","NameAliasMer":"endosulfan","t_gn_sym":"GABRB3","mergeTargets":"GABRB3","Ntar":1,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A73119586","pert_iname":"BRD-A73119586","NameAliasMer":"BRD-A73119586","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A92561457","pert_iname":"BRD-A92561457","NameAliasMer":"BRD-A92561457","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00423995","pert_iname":"BRD-K00423995","NameAliasMer":"BRD-K00423995","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01867575","pert_iname":"BRD-K01867575","NameAliasMer":"BRD-K01867575","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02971764","pert_iname":"BRD-K02971764","NameAliasMer":"BRD-K02971764","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03324036","pert_iname":"BRD-K03324036","NameAliasMer":"BRD-K03324036","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03934491","pert_iname":"BRD-K03934491","NameAliasMer":"BRD-K03934491","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06421846","pert_iname":"BRD-K06421846","NameAliasMer":"BRD-K06421846","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06719830","pert_iname":"BRD-K06719830","NameAliasMer":"BRD-K06719830","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09840196","pert_iname":"phthalic-anhydride","NameAliasMer":"phthalic-anhydride","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12306437","pert_iname":"BRD-K12306437","NameAliasMer":"BRD-K12306437","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14854526","pert_iname":"BRD-K14854526","NameAliasMer":"BRD-K14854526","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14888712","pert_iname":"BRD-K14888712","NameAliasMer":"BRD-K14888712","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14984983","pert_iname":"ethyl-alcohol","NameAliasMer":"ethyl-alcohol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16264931","pert_iname":"BRD-K16264931","NameAliasMer":"BRD-K16264931","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16695746","pert_iname":"BRD-K16695746","NameAliasMer":"BRD-K16695746","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17374926","pert_iname":"4-NITROSOMORPHOLINE","NameAliasMer":"4-NITROSOMORPHOLINE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18242959","pert_iname":"BRD-K18242959","NameAliasMer":"BRD-K18242959","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18528236","pert_iname":"BRD-K18528236","NameAliasMer":"BRD-K18528236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20344910","pert_iname":"triphenylphosphine-oxide","NameAliasMer":"triphenylphosphine-oxide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21140981","pert_iname":"methyl-methacrylate","NameAliasMer":"methyl-methacrylate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21848683","pert_iname":"BRD-K21848683","NameAliasMer":"BRD-K21848683","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22552152","pert_iname":"BRD-K22552152","NameAliasMer":"BRD-K22552152","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24205095","pert_iname":"BRD-K24205095","NameAliasMer":"BRD-K24205095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24640516","pert_iname":"acrolein","NameAliasMer":"acrolein","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26263816","pert_iname":"o-nitrosotoluene","NameAliasMer":"o-nitrosotoluene","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26954478","pert_iname":"BRD-K26954478","NameAliasMer":"BRD-K26954478","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27263856","pert_iname":"BRD-K27263856","NameAliasMer":"BRD-K27263856","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28174705","pert_iname":"BRD-K28174705","NameAliasMer":"BRD-K28174705","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30402907","pert_iname":"BRD-K30402907","NameAliasMer":"BRD-K30402907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30726764","pert_iname":"BRD-K30726764","NameAliasMer":"BRD-K30726764","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32052120","pert_iname":"isopropanol","NameAliasMer":"isopropanol","t_gn_sym":"ACP5; ADH1B; ADI1; AGO2; AHCY; AHSA1; AHSA2; AP1G1; AP1G2; ATAD2B; ATG7; AVIL; BAIAP2; BDNF; BMP6; BPTF; BRD3; BST2; CALM2; CAPZA1; CAPZA2; CAPZB; CD4; CELA1; CENPJ; CHIT1; CXADR; CYP11A1; CYP24A1; DCXR; DDB1; DDX39B; DUSP11; EFNB2; FCN1; FGF1; GCH1; GDF5; GM2A; GRIK2; HINT2; HMOX1; HNRNPL; HNRNPLL; HRAS; IL22; LAMTOR5; LYZ; MIF; MTA1; MTPN; MYO6; NCK2; NR1H2; NTF3; ORC1; PAK6; PFN2; PILRA; PLA2G2A; PTK2; RAC3; RBBP4; RNGTT; S100A10; S100A2; S100Z; SAP18; SCN5A; SERPINA5; SHBG; SHQ1; SIRT3; TDRD3; TNF; TP53; TTK; VIL1","mergeTargets":"ACP5; ADH1B; ADI1; AGO2; AHCY; AHSA1; AHSA2; AP1G1; AP1G2; ATAD2B; ATG7; AVIL; BAIAP2; BDNF; BMP6; BPTF; BRD3; BST2; CALM2; CAPZA1; CAPZA2; CAPZB; CD4; CELA1; CENPJ; CHIT1; CXADR; CYP11A1; CYP24A1; DCXR; DDB1; DDX39B; DUSP11; EFNB2; FCN1; FGF1; GCH1; GDF5; GM2A; GRIK2; HINT2; HMOX1; HNRNPL; HNRNPLL; HRAS; IL22; LAMTOR5; LYZ; MIF; MTA1; MTPN; MYO6; NCK2; NR1H2; NTF3; ORC1; PAK6; PFN2; PILRA; PLA2G2A; PTK2; RAC3; RBBP4; RNGTT; S100A10; S100A2; S100Z; SAP18; SCN5A; SERPINA5; SHBG; SHQ1; SIRT3; TDRD3; TNF; TP53; TTK; VIL1","Ntar":78,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activated NTRK3 signals through PI3K; Activated NTRK3 signals through PLCG1; Activated NTRK3 signals through RAS; Activated point mutants of FGFR2; Activation of ATR in response to replication stress; Activation of BH3-only proteins; Activation of Ca-permeable Kainate Receptor; Activation of HOX genes during differentiation; Activation of NMDA receptors and postsynaptic events; Activation of NOXA and translocation to mitochondria; Activation of Na-permeable kainate receptors; Activation of PUMA and translocation to mitochondria; Activation of RAC1; Activation of RAS in B cells; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of kainate receptors upon glutamate binding; Activation of the pre-replicative complex; Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Adaptive Immune System; Advanced glycosylation endproduct receptor signaling; Alpha-defensins; Amino acids regulate mTORC1; Amyloid fiber formation; Anchoring of the basal body to the plasma membrane; Antigen processing: Ubiquitination & Proteasome degradation; Antimicrobial peptides; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Asparagine N-linked glycosylation; Assembly of the ORC complex at the origin of replication; Assembly of the pre-replicative complex; Association of TriC/CCT with target proteins during biosynthesis; Autodegradation of the E3 ubiquitin ligase COP1; Autophagy; Axon guidance; BDNF activates NTRK2 (TRKB) signaling; Beta-catenin independent WNT signaling; Binding and entry of HIV virion; Biological oxidations; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CDC42 GTPase cycle; CDC6 association with the ORC:origin complex; CDT1 association with the CDC6:ORC:origin complex; COPI-independent Golgi-to-ER retrograde traffic; COPI-mediated anterograde transport; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Ca2+ pathway; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular Senescence; Cellular response to chemical stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cilium Assembly; Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Common Pathway of Fibrin Clot Formation; Competing endogenous RNAs (ceRNAs) regulate PTEN translation; Complement cascade; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Costimulation by the CD28 family; Creation of C4 and C2 activators; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DNA Damage Bypass; DNA Damage Recognition in GG-NER; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Death Receptor Signalling; Defective AHCY causes HMAHCHD; Defective CYP11A1 causes AICSR; Defective CYP24A1 causes HCAI; Defective pyroptosis; Defensins; Deposition of new CENPA-containing nucleosomes at the centromere; Deubiquitination; Developmental Biology; Digestion; Digestion and absorption; Digestion of dietary carbohydrate; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Dissolution of Fibrin Clot; Downstream TCR signaling; Downstream signal transduction; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; Dual Incision in GG-NER; Dual incision in TC-NER; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHB-mediated forward signaling; ER to Golgi Anterograde Transport; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Early Phase of HIV Life Cycle; Elastic fibre formation; Endogenous sterols; Energy dependent regulation of mTOR by LKB1-AMPK; Ephrin signaling; Epigenetic regulation of gene expression; Erythropoietin activates RAS; Essential pentosuria; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Estrogen-stimulated signaling through PRKCZ; Ethanol oxidation; Extension of Telomeres; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FCGR3A-mediated phagocytosis; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3b ligand binding and activation; FGFR3c ligand binding and activation; FGFR4 ligand binding and activation; FLT3 Signaling; FLT3 signaling in disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Ficolins bind to repetitive carbohydrate structures on the target cell surface; Formation of Fibrin Clot (Clotting Cascade); Formation of Incision Complex in GG-NER; Formation of Senescence-Associated Heterochromatin Foci (SAHF); Formation of TC-NER Pre-Incision Complex; Formation of xylulose-5-phosphate; G alpha (q) signalling events; G0 and Early G1; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction degradation; Gap junction trafficking; Gap junction trafficking and regulation; Gap-filling DNA repair synthesis and ligation in TC-NER; Gastrin-CREB signalling pathway via PKC and MAPK; Gene Silencing by RNA; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); Glutamate binding, activation of AMPA receptors and synaptic plasticity; Glycerophospholipid biosynthesis; Glycosphingolipid metabolism; Golgi Associated Vesicle Biogenesis; Golgi-to-ER retrograde transport; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HIV Infection; HIV Life Cycle; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme degradation; Heme signaling; Hemostasis; Host Interactions of HIV factors; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infectious disease; Inflammasomes; Initial triggering of complement; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Insulin receptor signalling cascade; Integrin signaling; Interaction between L1 and Ankyrins; Interferon Signaling; Interferon alpha/beta signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-20 family signaling; Interleukin-4 and Interleukin-13 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Intrinsic Pathway of Fibrin Clot Formation; Ionotropic activity of kainate receptors; Iron uptake and transport; L1CAM interactions; Late Phase of HIV Life Cycle; Lectin pathway of complement activation; Leishmania infection; Leishmania phagocytosis; Loss of Function of TP53 in Cancer; Loss of MECP2 binding ability to 5mC-DNA; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of function of TP53 in cancer due to loss of tetramerization ability; Loss of proteins required for interphase microtubule organization from the centrosome; Lysosome Vesicle Biogenesis; M Phase; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK6/MAPK4 signaling; MECP2 regulates transcription of neuronal ligands; MET activates PTK2 signaling; MET activates RAS signaling; MET promotes cell motility; MHC class II antigen presentation; MTOR signalling; Macroautophagy; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of ingested SeMet, Sec, MeSec into H2Se; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Methionine salvage pathway; Methylation; MicroRNA (miRNA) biogenesis; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Prometaphase; Molecules associated with elastic fibres; Muscle contraction; NCAM signaling for neurite out-growth; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; NTF3 activates NTRK2 (TRKB) signaling; NTF3 activates NTRK3 signaling; NTRK2 activates RAC1; Neddylation; Nef Mediated CD4 Down-regulation; Nef mediated downregulation of MHC class I complex cell surface expression; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative epigenetic regulation of rRNA expression; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; NoRC negatively regulates rRNA expression; Nuclear Receptor transcription pathway; Nucleosome assembly; Nucleotide Excision Repair; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Oncogenic MAPK signaling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Other interleukin signaling; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PCP/CE pathway; PD-1 signaling; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P Regulates TP53 Acetylation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKMTs methylate histone lysines; PPARA activates gene expression; PRC2 methylates histones and DNA; PTEN Regulation; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipase C-mediated cascade; FGFR4; Phospholipid metabolism; Phosphorylation of CD3 and TCR zeta chains; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Polo-like kinase mediated events; Positive epigenetic regulation of rRNA expression; Post NMDA receptor activation events; Post-transcriptional silencing by small RNAs; Post-translational protein modification; Potential therapeutics for SARS; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Pregnenolone biosynthesis; Processing of Capped Intron-Containing Pre-mRNA; Programmed Cell Death; Protein folding; Protein localization; Purinergic signaling in leishmaniasis infection; Pyroptosis; RAC1 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF/MAP kinase cascade; RAS GTPase cycle mutants; RAS processing; RAS signaling downstream of NF1 loss-of-function variants; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate WASPs and WAVEs; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOBTB2 GTPase cycle; RHOD GTPase cycle; RHOF GTPase cycle; RHOH GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RNA Pol II CTD phosphorylation and interaction with CE; RNA Pol II CTD phosphorylation and interaction with CE during HIV infection; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RNA Polymerase II Transcription Termination; RUNX3 regulates CDKN1A transcription; Ras activation upon Ca2+ influx through NMDA receptor; Recognition of DNA damage by PCNA-containing replication complex; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of FOXO transcriptional activity by acetylation; Regulation of HMOX1 expression and activity; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN gene transcription; Regulation of PTEN mRNA translation; Regulation of RAS by GAPs; Regulation of RUNX1 Expression and Activity; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression; Regulation of TP53 Expression and Degradation; Regulation of actin dynamics for phagocytic cup formation; Regulation of cortical dendrite branching; Regulation of lipid metabolism by PPARalpha; S Phase; SARS-CoV Infections; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; SHC-related events triggered by IGF1R; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; SOS-mediated signalling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription factors; Selenoamino acid metabolism; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signal regulatory protein family interactions; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NOTCH; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Small interfering RNA (siRNA) biogenesis; Sphingolipid metabolism; Stabilization of p53; Sulfur amino acid metabolism; Switching of origins to a post-replicative state; Synthesis of DNA; Synthesis of PA; TCR signaling; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; Telomere Extension By Telomerase; Telomere Maintenance; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The NLRP3 inflammasome; The role of GTSE1 in G2/M progression after G2 checkpoint; The role of Nef in HIV-1 replication and disease pathogenesis; Tie2 Signaling; Trafficking of AMPA receptors; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcription of the HIV genome; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by E2F6; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX3; Transcriptional regulation by small RNAs; Transcriptional regulation of white adipocyte differentiation; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Transport of Mature Transcript to Cytoplasm; Transport of Mature mRNA derived from an Intron-Containing Transcript; Transport of small molecules; Transport to the Golgi and subsequent modification; Ub-specific processing proteases; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VLDLR internalisation and degradation; Vesicle-mediated transport; Vitamin B2 (riboflavin) metabolism; Vitamin D (calciferol) metabolism; Vitamins; Vpu mediated degradation of CD4; mRNA 3'-end processing; mRNA Capping; mRNA Splicing; mRNA Splicing - Major Pathway; mTORC1-mediated signalling; p130Cas linkage to MAPK signaling for integrins; p38MAPK events; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K32137326","pert_iname":"BRD-K32137326","NameAliasMer":"BRD-K32137326","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32587671","pert_iname":"telone-ii","NameAliasMer":"telone-ii","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33314491","pert_iname":"BRD-K33314491","NameAliasMer":"BRD-K33314491","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35424448","pert_iname":"dimethyl-terephthalate","NameAliasMer":"dimethyl-terephthalate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35463509","pert_iname":"geranyl-acetate","NameAliasMer":"geranyl-acetate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K36008333","pert_iname":"BRD-K36008333","NameAliasMer":"BRD-K36008333","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37884199","pert_iname":"M-PHENYLENEDIAMINE.2HCL","NameAliasMer":"M-PHENYLENEDIAMINE.2HCL","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38101625","pert_iname":"hexachlorocyclopentadiene","NameAliasMer":"hexachlorocyclopentadiene","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38289776","pert_iname":"BRD-K38289776","NameAliasMer":"BRD-K38289776","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38544018","pert_iname":"furfural","NameAliasMer":"furfural","t_gn_sym":"HBA2; HBB","mergeTargets":"HBA2; HBB","Ntar":2,"isLAD":false,"Target_pathway":"Autophagy; Binding and Uptake of Ligands by Scavenger Receptors; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Cytoprotection by HMOX1; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Factors involved in megakaryocyte development and platelet production; Heme signaling; Hemostasis; Immune System; Innate Immune System; Late endosomal microautophagy; Neutrophil degranulation; O2/CO2 exchange in erythrocytes; Scavenging of heme from plasma; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K39893946","pert_iname":"BRD-K39893946","NameAliasMer":"BRD-K39893946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39988237","pert_iname":"p-nitrosodiphenylamine","NameAliasMer":"p-nitrosodiphenylamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40144941","pert_iname":"BRD-K40144941","NameAliasMer":"BRD-K40144941","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40978828","pert_iname":"BRD-K40978828","NameAliasMer":"BRD-K40978828","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41035967","pert_iname":"BRD-K41035967","NameAliasMer":"BRD-K41035967","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41708769","pert_iname":"BRD-K41708769","NameAliasMer":"BRD-K41708769","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42682219","pert_iname":"safrole","NameAliasMer":"safrole","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44196287","pert_iname":"chlorobenzene","NameAliasMer":"chlorobenzene","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44284819","pert_iname":"p-cresidine","NameAliasMer":"p-cresidine","t_gn_sym":"SOD1","mergeTargets":"SOD1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Detoxification of Reactive Oxygen Species; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Hemostasis; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Platelet activation, signaling and aggregation; Platelet degranulation; Response to elevated platelet cytosolic Ca2+; Signaling by Interleukins"}
{"pert_id":"BRD-K44817169","pert_iname":"succinic-anhydride","NameAliasMer":"succinic-anhydride","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44889349","pert_iname":"g-butyrolactone","NameAliasMer":"g-butyrolactone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44928623","pert_iname":"BRD-K44928623","NameAliasMer":"BRD-K44928623","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45689979","pert_iname":"BRD-K45689979","NameAliasMer":"BRD-K45689979","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47119147","pert_iname":"d-mannitol","NameAliasMer":"d-mannitol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47304736","pert_iname":"BRD-K47304736","NameAliasMer":"BRD-K47304736","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47738216","pert_iname":"BRD-K47738216","NameAliasMer":"BRD-K47738216","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48347003","pert_iname":"BRD-K48347003","NameAliasMer":"BRD-K48347003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48920366","pert_iname":"O-PHENYLENEDIAMINE.2HCL","NameAliasMer":"O-PHENYLENEDIAMINE.2HCL","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50443093","pert_iname":"BRD-K50443093","NameAliasMer":"BRD-K50443093","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52413425","pert_iname":"dibutyltin-diacetate","NameAliasMer":"dibutyltin-diacetate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53073808","pert_iname":"2-AMINOANTHRAQUINONE","NameAliasMer":"2-AMINOANTHRAQUINONE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53086208","pert_iname":"n-nitrosopiperidine","NameAliasMer":"n-nitrosopiperidine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53581917","pert_iname":"BRD-K53581917","NameAliasMer":"BRD-K53581917","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53847315","pert_iname":"methylethylketoxime","NameAliasMer":"methylethylketoxime","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53904461","pert_iname":"BRD-K53904461","NameAliasMer":"BRD-K53904461","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54288638","pert_iname":"BRD-K54288638","NameAliasMer":"BRD-K54288638","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55942532","pert_iname":"BRD-K55942532","NameAliasMer":"BRD-K55942532","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56112921","pert_iname":"BRD-K56112921","NameAliasMer":"BRD-K56112921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56709273","pert_iname":"ethylene-thiourea","NameAliasMer":"ethylene-thiourea","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57342930","pert_iname":"BRD-K57342930","NameAliasMer":"BRD-K57342930","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K57602059","pert_iname":"auramine-o","NameAliasMer":"auramine-o","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58076685","pert_iname":"BRD-K58076685","NameAliasMer":"BRD-K58076685","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59595706","pert_iname":"BRD-K59595706","NameAliasMer":"BRD-K59595706","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60655503","pert_iname":"maleic-hydrazide","NameAliasMer":"maleic-hydrazide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61283921","pert_iname":"BRD-K61283921","NameAliasMer":"BRD-K61283921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61394468","pert_iname":"glutaraldehyde","NameAliasMer":"glutaraldehyde","t_gn_sym":"SAG","mergeTargets":"SAG","Ntar":1,"isLAD":false,"Target_pathway":"Activation of the phototransduction cascade; Inactivation, recovery and regulation of the phototransduction cascade; Sensory Perception; The phototransduction cascade; Visual phototransduction"}
{"pert_id":"BRD-K61662880","pert_iname":"toluene-diisocyanate","NameAliasMer":"toluene-diisocyanate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62161692","pert_iname":"BRD-K62161692","NameAliasMer":"BRD-K62161692","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62620932","pert_iname":"1-HYDROXYANTHRAQUINONE","NameAliasMer":"1-HYDROXYANTHRAQUINONE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64035186","pert_iname":"BRD-K64035186","NameAliasMer":"BRD-K64035186","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64668842","pert_iname":"AROCLOR-1260","NameAliasMer":"AROCLOR-1260","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67940053","pert_iname":"thioacetamide","NameAliasMer":"thioacetamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69242280","pert_iname":"AROCLOR-1016","NameAliasMer":"AROCLOR-1016","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69464193","pert_iname":"BRD-K69464193","NameAliasMer":"BRD-K69464193","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71785123","pert_iname":"tricresyl-phosphate","NameAliasMer":"tricresyl-phosphate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73340860","pert_iname":"BRD-K73340860","NameAliasMer":"BRD-K73340860","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75231166","pert_iname":"1-NITROSOAZOCANE","NameAliasMer":"1-NITROSOAZOCANE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75589062","pert_iname":"BRD-K75589062","NameAliasMer":"BRD-K75589062","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76618906","pert_iname":"michler's-ketone","NameAliasMer":"michler's-ketone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76688164","pert_iname":"BRD-K76688164","NameAliasMer":"BRD-K76688164","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76882095","pert_iname":"BRD-K76882095","NameAliasMer":"BRD-K76882095","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K76979852","pert_iname":"monochloroacetic-acid","NameAliasMer":"monochloroacetic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78497100","pert_iname":"vinyl-toluene","NameAliasMer":"vinyl-toluene","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78578876","pert_iname":"dimethylformamide","NameAliasMer":"dimethylformamide","t_gn_sym":"CELA1; CYP2E1; HRAS; MIF; PPIF","mergeTargets":"CELA1; CYP2E1; HRAS; MIF; PPIF","Ntar":5,"isLAD":true,"Target_pathway":"Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through RAS; Activated NTRK3 signals through RAS; Activation of NMDA receptors and postsynaptic events; Activation of RAS in B cells; Adaptive Immune System; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CYP2E1 reactions; Cell surface interactions at the vascular wall; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPHB-mediated forward signaling; ESR-mediated signaling; Erythropoietin activates RAS; Estrogen-stimulated signaling through PRKCZ; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; FLT3 Signaling; FLT3 signaling in disease; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; Fc epsilon receptor (FCERI) signaling; G alpha (q) signalling events; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin-12 family signaling; Interleukin-12 signaling; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates RAS signaling; Metabolism; Metabolism of lipids; NCAM signaling for neurite out-growth; Negative regulation of MAPK pathway; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Oncogenic MAPK signaling; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phase I - Functionalization of compounds; Post NMDA receptor activation events; RAF activation; RAF/MAP kinase cascade; RAS GTPase cycle mutants; RAS processing; RAS signaling downstream of NF1 loss-of-function variants; Ras activation upon Ca2+ influx through NMDA receptor; Regulation of RAS by GAPs; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; SHC-related events triggered by IGF1R; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; SOS-mediated signalling; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Tie2 Signaling; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Xenobiotics; p38MAPK events"}
{"pert_id":"BRD-K78662443","pert_iname":"BRD-K78662443","NameAliasMer":"BRD-K78662443","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78679331","pert_iname":"BRD-K78679331","NameAliasMer":"BRD-K78679331","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K79650459","pert_iname":"BRD-K79650459","NameAliasMer":"BRD-K79650459","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80400967","pert_iname":"propyl-gallate","NameAliasMer":"propyl-gallate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80943264","pert_iname":"BRD-K80943264","NameAliasMer":"BRD-K80943264","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83142120","pert_iname":"bromodichloromethane","NameAliasMer":"bromodichloromethane","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84386925","pert_iname":"o-nitrotoluene","NameAliasMer":"o-nitrotoluene","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84396282","pert_iname":"triphenyl-phosphate","NameAliasMer":"triphenyl-phosphate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85123391","pert_iname":"BRD-K85123391","NameAliasMer":"BRD-K85123391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85341153","pert_iname":"trichlorofluoromethane","NameAliasMer":"trichlorofluoromethane","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86712468","pert_iname":"BRD-K86712468","NameAliasMer":"BRD-K86712468","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86784749","pert_iname":"BRD-K86784749","NameAliasMer":"BRD-K86784749","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87075995","pert_iname":"BRD-K87075995","NameAliasMer":"BRD-K87075995","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K87388562","pert_iname":"nitrosoethylmethylamine","NameAliasMer":"nitrosoethylmethylamine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88128248","pert_iname":"methacrylonitrile","NameAliasMer":"methacrylonitrile","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88135829","pert_iname":"BRD-K88135829","NameAliasMer":"BRD-K88135829","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88925363","pert_iname":"BRD-K88925363","NameAliasMer":"BRD-K88925363","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89604161","pert_iname":"o-aminoazotoluene","NameAliasMer":"o-aminoazotoluene","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89615690","pert_iname":"n-nitrosopyrrolidine","NameAliasMer":"n-nitrosopyrrolidine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89937207","pert_iname":"isobutyraldehyde","NameAliasMer":"isobutyraldehyde","t_gn_sym":"ADH1B; ADH6","mergeTargets":"ADH1B; ADH6","Ntar":2,"isLAD":false,"Target_pathway":"Biological oxidations; Ethanol oxidation; Metabolism; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K91544592","pert_iname":"BRD-K91544592","NameAliasMer":"BRD-K91544592","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92276921","pert_iname":"p-rosaniline.hcl","NameAliasMer":"p-rosaniline.hcl","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92860374","pert_iname":"BRD-K92860374","NameAliasMer":"BRD-K92860374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93660103","pert_iname":"triprolidine.hcl-monohydrate","NameAliasMer":"triprolidine.hcl-monohydrate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94220674","pert_iname":"tributyl-phosphate","NameAliasMer":"tributyl-phosphate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95017486","pert_iname":"BRD-K95017486","NameAliasMer":"BRD-K95017486","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95948192","pert_iname":"BRD-K95948192","NameAliasMer":"BRD-K95948192","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98928142","pert_iname":"cyclopentanone-oxime","NameAliasMer":"cyclopentanone-oxime","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M23906834","pert_iname":"BRD-M23906834","NameAliasMer":"BRD-M23906834","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M47397275","pert_iname":"BRD-M47397275","NameAliasMer":"BRD-M47397275","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M57433836","pert_iname":"BRD-M57433836","NameAliasMer":"BRD-M57433836","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M59180619","pert_iname":"BRD-M59180619","NameAliasMer":"BRD-M59180619","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U17281704","pert_iname":"BRD-U17281704","NameAliasMer":"BRD-U17281704","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A60363637","pert_iname":"BRD-A60363637","NameAliasMer":"BRD-A60363637","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90697690","pert_iname":"BRD-K90697690","NameAliasMer":"BRD-K90697690","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90697691","pert_iname":"BRD-K90697691","NameAliasMer":"BRD-K90697691","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90697692","pert_iname":"BRD-K90697692","NameAliasMer":"BRD-K90697692","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90697693","pert_iname":"BRD-K90697693","NameAliasMer":"BRD-K90697693","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90697694","pert_iname":"BRD-K90697694","NameAliasMer":"BRD-K90697694","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A02288691","pert_iname":"BRD-A02288691","NameAliasMer":"BRD-A02288691","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A08659458","pert_iname":"BRD-A08659458","NameAliasMer":"BRD-A08659458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A24186493","pert_iname":"norethynodrel","NameAliasMer":"norethynodrel","t_gn_sym":"AR; SHBG","mergeTargets":"AR; SHBG","Ntar":2,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-A98679577","pert_iname":"propyleneimine","NameAliasMer":"propyleneimine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A99503853","pert_iname":"BRD-A99503853","NameAliasMer":"BRD-A99503853","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04627864","pert_iname":"4-AMINOSTILBENE","NameAliasMer":"4-AMINOSTILBENE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08114154","pert_iname":"BRD-K08114154","NameAliasMer":"BRD-K08114154","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14250990","pert_iname":"catechol","NameAliasMer":"catechol","t_gn_sym":"AKR1C1; AKR1C4; COMT; DHDH; EPX; LCN2; LPO; MPO; PLA2G1B; PRDX5; TYR","mergeTargets":"AKR1C1; AKR1C4; COMT; DHDH; EPX; LCN2; LPO; MPO; PLA2G1B; PRDX5; TYR","Ntar":11,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Antimicrobial peptides; Bile acid and bile salt metabolism; Biological oxidations; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Detoxification of Reactive Oxygen Species; Disease; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Events associated with phagocytolytic activity of PMN cells; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Immune System; Infectious disease; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Iron uptake and transport; Melanin biosynthesis; Metabolism; Metabolism of amino acids and derivatives; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of steroids; Metabolism of vitamins and cofactors; Metal sequestration by antimicrobial proteins; Methylation; Neuronal System; Neurotransmitter clearance; Neutrophil degranulation; Phase II - Conjugation of compounds; Phospholipid metabolism; Potential therapeutics for SARS; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Retinoid metabolism and transport; SARS-CoV Infections; Sensory Perception; Signaling by Interleukins; Synthesis of PA; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; Transmission across Chemical Synapses; Transport of small molecules; Visual phototransduction"}
{"pert_id":"BRD-K16857169","pert_iname":"4-AMINODIPHENYL","NameAliasMer":"4-AMINODIPHENYL","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18472523","pert_iname":"beta-naphthoflavone","NameAliasMer":"beta-naphthoflavone","t_gn_sym":"AHR; CYP1B1; ESRRA; NR2F1","mergeTargets":"AHR; CYP1B1; ESRRA; NR2F1","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Aryl hydrocarbon receptor signalling; Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP1B1 causes Glaucoma; Disease; Diseases of metabolism; Endogenous sterols; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Mitochondrial biogenesis; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; Regulation of lipid metabolism by PPARalpha; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX2; Xenobiotics"}
{"pert_id":"BRD-K34074829","pert_iname":"naphthalene","NameAliasMer":"naphthalene","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34317671","pert_iname":"BRD-K34317671","NameAliasMer":"BRD-K34317671","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42918168","pert_iname":"4-NITROPYRENE","NameAliasMer":"4-NITROPYRENE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44218819","pert_iname":"tryptamine","NameAliasMer":"tryptamine","t_gn_sym":"AOC1; DDC; HTR1E; HTR1F; INMT-FAM188B; TAAR1; TAAR2; TAAR5; TAAR6; TAAR8","mergeTargets":"AOC1; DDC; HTR1E; HTR1F; INMT-FAM188B; TAAR1; TAAR2; TAAR5; TAAR6; TAAR8","Ntar":10,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Biological oxidations; Catecholamine biosynthesis; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Neutrophil degranulation; Phase I - Functionalization of compounds; Serotonin and melatonin biosynthesis; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K53867114","pert_iname":"BRD-K53867114","NameAliasMer":"BRD-K53867114","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56715175","pert_iname":"amsonic-acid","NameAliasMer":"amsonic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K63682780","pert_iname":"cadmium","NameAliasMer":"cadmium","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72118340","pert_iname":"BRD-K72118340","NameAliasMer":"BRD-K72118340","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75186216","pert_iname":"sulfallate","NameAliasMer":"sulfallate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83336892","pert_iname":"BRD-K83336892","NameAliasMer":"BRD-K83336892","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96088139","pert_iname":"BRD-K96088139","NameAliasMer":"BRD-K96088139","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97327267","pert_iname":"nitromethane","NameAliasMer":"nitromethane","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U24807961","pert_iname":"shahrm","NameAliasMer":"shahrm","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U26931423","pert_iname":"HP-163","NameAliasMer":"HP-163","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U45363904","pert_iname":"methylhydrazine-sulfate","NameAliasMer":"methylhydrazine-sulfate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U48042339","pert_iname":"FM-550","NameAliasMer":"FM-550","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A03248660","pert_iname":"BRD-A03248660","NameAliasMer":"BRD-A03248660","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A29887287","pert_iname":"chlordane","NameAliasMer":"chlordane","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A32213225","pert_iname":"BRD-A32213225","NameAliasMer":"BRD-A32213225","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A70639593","pert_iname":"glycidol","NameAliasMer":"glycidol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00235433","pert_iname":"LG-100754","NameAliasMer":"LG-100754","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01369591","pert_iname":"acronycine","NameAliasMer":"acronycine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05011302","pert_iname":"styrene","NameAliasMer":"styrene","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05157842","pert_iname":"BRD-K05157842","NameAliasMer":"BRD-K05157842","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05741221","pert_iname":"1-NAPHTHYLAMINE","NameAliasMer":"1-NAPHTHYLAMINE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06104230","pert_iname":"quinoline","NameAliasMer":"quinoline","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06144771","pert_iname":"2-AMINOANTHRACENE","NameAliasMer":"2-AMINOANTHRACENE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11903927","pert_iname":"vinylidene-chloride","NameAliasMer":"vinylidene-chloride","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15419902","pert_iname":"BRD-K15419902","NameAliasMer":"BRD-K15419902","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15587941","pert_iname":"BRD-K15587941","NameAliasMer":"BRD-K15587941","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16503581","pert_iname":"galangin","NameAliasMer":"galangin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16884606","pert_iname":"2-METHYLANILINE","NameAliasMer":"2-METHYLANILINE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16967512","pert_iname":"n-nitrososarcosine","NameAliasMer":"n-nitrososarcosine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18375927","pert_iname":"BRD-K18375927","NameAliasMer":"BRD-K18375927","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19221722","pert_iname":"5-METHYLCHRYSENE","NameAliasMer":"5-METHYLCHRYSENE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20835522","pert_iname":"acrylamide","NameAliasMer":"acrylamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23609283","pert_iname":"BRD-K23609283","NameAliasMer":"BRD-K23609283","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23664673","pert_iname":"chrysene","NameAliasMer":"chrysene","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25344938","pert_iname":"2-AMINOFLUORENE","NameAliasMer":"2-AMINOFLUORENE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27686329","pert_iname":"BRD-K27686329","NameAliasMer":"BRD-K27686329","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31180546","pert_iname":"BRD-K31180546","NameAliasMer":"BRD-K31180546","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34875633","pert_iname":"o-anisidine.hcl","NameAliasMer":"o-anisidine.hcl","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37514970","pert_iname":"pyocyanin","NameAliasMer":"pyocyanin","t_gn_sym":"GSR","mergeTargets":"GSR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Detoxification of Reactive Oxygen Species; Gene expression (Transcription); Generic Transcription Pathway; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of amino acids and derivatives; Metabolism of ingested H2SeO4 and H2SeO3 into H2Se; Metabolism of nucleotides; RNA Polymerase II Transcription; Selenoamino acid metabolism; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K40095940","pert_iname":"BRD-K40095940","NameAliasMer":"BRD-K40095940","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41595302","pert_iname":"BRD-K41595302","NameAliasMer":"BRD-K41595302","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42994791","pert_iname":"2-NAPHTHYLAMINE","NameAliasMer":"2-NAPHTHYLAMINE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43368091","pert_iname":"ethyl-methanesulfonate","NameAliasMer":"ethyl-methanesulfonate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44537836","pert_iname":"bromoethane","NameAliasMer":"bromoethane","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47589046","pert_iname":"leucomalachite-green","NameAliasMer":"leucomalachite-green","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48018815","pert_iname":"BRD-K48018815","NameAliasMer":"BRD-K48018815","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50476921","pert_iname":"BRD-K50476921","NameAliasMer":"BRD-K50476921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K52964358","pert_iname":"benzene","NameAliasMer":"benzene","t_gn_sym":"CYP2E1","mergeTargets":"CYP2E1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Xenobiotics"}
{"pert_id":"BRD-K52973836","pert_iname":"ficz","NameAliasMer":"ficz","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54784065","pert_iname":"BRD-K54784065","NameAliasMer":"BRD-K54784065","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55260056","pert_iname":"LG-100268","NameAliasMer":"LG-100268","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59670716","pert_iname":"BRD-K59670716","NameAliasMer":"BRD-K59670716","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62271959","pert_iname":"BRD-K62271959","NameAliasMer":"BRD-K62271959","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62488122","pert_iname":"o-toluidine.hcl","NameAliasMer":"o-toluidine.hcl","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66151076","pert_iname":"1-HYDROXYPHENAZINE","NameAliasMer":"1-HYDROXYPHENAZINE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68890868","pert_iname":"1-NITROPYRENE","NameAliasMer":"1-NITROPYRENE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70264088","pert_iname":"hydroxyprogesterone-caproate","NameAliasMer":"hydroxyprogesterone-caproate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78447767","pert_iname":"BRD-K78447767","NameAliasMer":"BRD-K78447767","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78957374","pert_iname":"BRD-K78957374","NameAliasMer":"BRD-K78957374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80358431","pert_iname":"cyanazine","NameAliasMer":"cyanazine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84934330","pert_iname":"acrylonitrile","NameAliasMer":"acrylonitrile","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85158176","pert_iname":"BRD-K85158176","NameAliasMer":"BRD-K85158176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85545611","pert_iname":"isoprene","NameAliasMer":"isoprene","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K86110824","pert_iname":"ethylbenzene","NameAliasMer":"ethylbenzene","t_gn_sym":"CRK; CRKL","mergeTargets":"CRK; CRKL","Ntar":2,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Cytokine Signaling in Immune system; Disease; Downstream signal transduction; Erythropoietin activates RAS; FCGR3A-mediated phagocytosis; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integrin signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Leishmania infection; Leishmania phagocytosis; MET activates RAP1 and RAC1; MET promotes cell motility; MET receptor recycling; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Parasite infection; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Prolonged ERK activation events; Regulation of actin dynamics for phagocytic cup formation; Regulation of signaling by CBL; Signal Transduction; Signaling by Erythropoietin; Signaling by Interleukins; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGF; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signalling to ERKs; VEGFA-VEGFR2 Pathway; p130Cas linkage to MAPK signaling for integrins"}
{"pert_id":"BRD-K87525964","pert_iname":"2-NITROPROPANE","NameAliasMer":"2-NITROPROPANE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89789047","pert_iname":"beta-testosterone","NameAliasMer":"beta-testosterone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90864674","pert_iname":"dibromomannitol","NameAliasMer":"dibromomannitol","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90892633","pert_iname":"methylene-chloride","NameAliasMer":"methylene-chloride","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94592222","pert_iname":"BRD-K94592222","NameAliasMer":"BRD-K94592222","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94853155","pert_iname":"BRD-K94853155","NameAliasMer":"BRD-K94853155","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97201056","pert_iname":"4-ACETYLAMINOBIPHENYL","NameAliasMer":"4-ACETYLAMINOBIPHENYL","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99368406","pert_iname":"BRD-K99368406","NameAliasMer":"BRD-K99368406","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M27003720","pert_iname":"BRD-M27003720","NameAliasMer":"BRD-M27003720","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U02532950","pert_iname":"BRD-U02532950","NameAliasMer":"BRD-U02532950","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U07653185","pert_iname":"BRD-U07653185","NameAliasMer":"BRD-U07653185","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U16346891","pert_iname":"CW-051","NameAliasMer":"CW-051","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U34737730","pert_iname":"BRD-U34737730","NameAliasMer":"BRD-U34737730","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U51318738","pert_iname":"BRD-U51318738","NameAliasMer":"BRD-U51318738","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80216442","pert_iname":"isosilychristin","NameAliasMer":"isosilychristin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29192871","pert_iname":"isosilybin-a","NameAliasMer":"isosilybin-a","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24779182","pert_iname":"BRD-K24779182","NameAliasMer":"BRD-K24779182","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K69179556","pert_iname":"BRD-K69179556","NameAliasMer":"BRD-K69179556","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78572261","pert_iname":"silybin-b","NameAliasMer":"silybin-b","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35305708","pert_iname":"isosilybin-b","NameAliasMer":"isosilybin-b","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A08789708","pert_iname":"BRD-A08789708","NameAliasMer":"BRD-A08789708","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K93937110","pert_iname":"BRD-K93937110","NameAliasMer":"BRD-K93937110","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11403764","pert_iname":"BRD-K11403764","NameAliasMer":"BRD-K11403764","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K31062320","pert_iname":"BRD-K31062320","NameAliasMer":"BRD-K31062320","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K94588743","pert_iname":"BRD-K94588743","NameAliasMer":"BRD-K94588743","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68525401","pert_iname":"silydianin","NameAliasMer":"silydianin","Ntar":0,"isLAD":true}
{"pert_id":"BRD-K48438698","pert_iname":"BRD-K48438698","NameAliasMer":"BRD-K48438698","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53103368","pert_iname":"BRD-K53103368","NameAliasMer":"BRD-K53103368","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16389764","pert_iname":"silychristin","NameAliasMer":"silychristin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U06877554","pert_iname":"JG-98","NameAliasMer":"JG-98","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A41316391","pert_iname":"BRD-A41316391","NameAliasMer":"BRD-A41316391","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27859162","pert_iname":"BRD-K27859162","NameAliasMer":"BRD-K27859162","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14929173","pert_iname":"BRD-K14929173","NameAliasMer":"BRD-K14929173","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92361663","pert_iname":"BRD-K92361663","NameAliasMer":"BRD-K92361663","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70739429","pert_iname":"BRD-K70739429","NameAliasMer":"BRD-K70739429","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38024286","pert_iname":"BRD-K38024286","NameAliasMer":"BRD-K38024286","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K47438704","pert_iname":"BRD-K47438704","NameAliasMer":"BRD-K47438704","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26347562","pert_iname":"BRD-K26347562","NameAliasMer":"BRD-K26347562","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78306794","pert_iname":"BRD-K78306794","NameAliasMer":"BRD-K78306794","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A62591245","pert_iname":"BRD-A62591245","NameAliasMer":"BRD-A62591245","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01543453","pert_iname":"BRD-K01543453","NameAliasMer":"BRD-K01543453","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A90543464","pert_iname":"BRD-A90543464","NameAliasMer":"BRD-A90543464","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42840900","pert_iname":"17-AAG","NameAliasMer":"17-AAG","Ntar":0,"isLAD":true}
{"pert_id":"BRD-A72085271","pert_iname":"oxiracetam","NameAliasMer":"oxiracetam","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K25206123","pert_iname":"PF-06260933","NameAliasMer":"PF-06260933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K73114621","pert_iname":"bizine","NameAliasMer":"bizine","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A54493496","pert_iname":"ketamine","NameAliasMer":"ketamine","t_gn_sym":"BCHE; CHRM4; CHRM5; GRIN3A; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR3A; NOS1; OPRD1; OPRK1; OPRM1; SLC6A2; TACR1","mergeTargets":"BCHE; CHRM4; CHRM5; GRIN3A; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR3A; NOS1; OPRD1; OPRK1; OPRM1; SLC6A2; TACR1","Ntar":16,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Amine ligand-binding receptors; Assembly and cell surface presentation of NMDA receptors; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; G alpha (i) signalling events; G alpha (q) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Hemostasis; Immune System; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Ion homeostasis; MECP2 regulates neuronal receptors and channels; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscarinic acetylcholine receptors; Muscle contraction; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; Peptide hormone metabolism; Peptide ligand-binding receptors; Phospholipid metabolism; Platelet homeostasis; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Tachykinin receptors bind tachykinins; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-A26030894","pert_iname":"BRD-A26030894","NameAliasMer":"BRD-A26030894","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K27677357","pert_iname":"ruboxistaurin","NameAliasMer":"ruboxistaurin","t_gn_sym":"HIPK3; MAP3K19; MAPK15; PDF; PIM3; PRKCB; PRKCE","mergeTargets":"HIPK3; MAP3K19; MAPK15; PDF; PIM3; PRKCB; PRKCE","Ntar":7,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Beta-catenin independent WNT signaling; Cell Cycle; Cell Cycle, Mitotic; DAG and IP3 signaling; Depolymerisation of the Nuclear Lamina; Disinhibition of SNARE formation; Downstream signaling events of B Cell Receptor (BCR); Effects of PIP2 hydrolysis; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Hemostasis; Immune System; Innate Immune System; Intracellular signaling by second messengers; M Phase; Mitotic Prophase; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Envelope Breakdown; PCP/CE pathway; Platelet activation, signaling and aggregation; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; Response to elevated platelet cytosolic Ca2+; Role of phospholipids in phagocytosis; SHC1 events in ERBB2 signaling; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional regulation by RUNX1; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; WNT5A-dependent internalization of FZD4"}
{"pert_id":"BRD-A58781082","pert_iname":"BRD-A58781082","NameAliasMer":"BRD-A58781082","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12609995","pert_iname":"GNE-477","NameAliasMer":"GNE-477","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A19231254","pert_iname":"BRD-A19231254","NameAliasMer":"BRD-A19231254","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17230475","pert_iname":"BRD-K17230475","NameAliasMer":"BRD-K17230475","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44256916","pert_iname":"BRD-K44256916","NameAliasMer":"BRD-K44256916","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85339825","pert_iname":"BRD-K85339825","NameAliasMer":"BRD-K85339825","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A34345572","pert_iname":"BRD-A34345572","NameAliasMer":"BRD-A34345572","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81424019","pert_iname":"BRD-K81424019","NameAliasMer":"BRD-K81424019","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12641176","pert_iname":"BRD-K12641176","NameAliasMer":"BRD-K12641176","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A55639867","pert_iname":"BRD-A55639867","NameAliasMer":"BRD-A55639867","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A45134043","pert_iname":"BRD-A45134043","NameAliasMer":"BRD-A45134043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49687815","pert_iname":"BRD-K49687815","NameAliasMer":"BRD-K49687815","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A77065707","pert_iname":"BRD-A77065707","NameAliasMer":"BRD-A77065707","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37013795","pert_iname":"BRD-K37013795","NameAliasMer":"BRD-K37013795","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A09391610","pert_iname":"BRD-A09391610","NameAliasMer":"BRD-A09391610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07378204","pert_iname":"BRD-K07378204","NameAliasMer":"BRD-K07378204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A05376797","pert_iname":"BRD-A05376797","NameAliasMer":"BRD-A05376797","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91237281","pert_iname":"BRD-K91237281","NameAliasMer":"BRD-K91237281","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50919475","pert_iname":"BRD-K50919475","NameAliasMer":"BRD-K50919475","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13397460","pert_iname":"BRD-K13397460","NameAliasMer":"BRD-K13397460","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A19078268","pert_iname":"BRD-A19078268","NameAliasMer":"BRD-A19078268","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K58353976","pert_iname":"BRD-K58353976","NameAliasMer":"BRD-K58353976","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A09967919","pert_iname":"BRD-A09967919","NameAliasMer":"BRD-A09967919","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88638940","pert_iname":"BRD-K88638940","NameAliasMer":"BRD-K88638940","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12392103","pert_iname":"CP-154526","NameAliasMer":"CP-154526","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K75813135","pert_iname":"BRD-K75813135","NameAliasMer":"BRD-K75813135","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38644306","pert_iname":"LY-255582","NameAliasMer":"LY-255582","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34387761","pert_iname":"mesopram","NameAliasMer":"mesopram","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88854068","pert_iname":"LY-379268","NameAliasMer":"LY-379268","t_gn_sym":"GRM2; GRM3","mergeTargets":"GRM2; GRM3","Ntar":2,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K75989555","pert_iname":"melantonin-ii","NameAliasMer":"melantonin-ii","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43357457","pert_iname":"ORG-25935","NameAliasMer":"ORG-25935","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82433697","pert_iname":"BRD-K82433697","NameAliasMer":"BRD-K82433697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A32444030","pert_iname":"BIIE-0246","NameAliasMer":"BIIE-0246","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88282786","pert_iname":"WIN-552122","NameAliasMer":"WIN-552122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20971883","pert_iname":"L-703606","NameAliasMer":"L-703606","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A58897152","pert_iname":"BRD-A58897152","NameAliasMer":"BRD-A58897152","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K98852008","pert_iname":"SB-277011A-DIHYDROCHLORIDE","NameAliasMer":"SB-277011A-DIHYDROCHLORIDE","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04051656","pert_iname":"BRD-K04051656","NameAliasMer":"BRD-K04051656","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88951504","pert_iname":"JMV-2959","NameAliasMer":"JMV-2959","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59203806","pert_iname":"hydrocinnamic-acid","NameAliasMer":"hydrocinnamic-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96613860","pert_iname":"ICI-174864","NameAliasMer":"ICI-174864","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A55521341","pert_iname":"BRD-A55521341","NameAliasMer":"BRD-A55521341","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91041732","pert_iname":"BRD-K91041732","NameAliasMer":"BRD-K91041732","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64890841","pert_iname":"BRD-K64890841","NameAliasMer":"BRD-K64890841","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26975650","pert_iname":"SF-11003-A1","NameAliasMer":"SF-11003-A1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66642899","pert_iname":"BRD-K66642899","NameAliasMer":"BRD-K66642899","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89475669","pert_iname":"SF-11006-A1","NameAliasMer":"SF-11006-A1","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70565046","pert_iname":"BRD-K70565046","NameAliasMer":"BRD-K70565046","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43513122","pert_iname":"BRD-K43513122","NameAliasMer":"BRD-K43513122","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67218518","pert_iname":"BRD-K67218518","NameAliasMer":"BRD-K67218518","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K33668505","pert_iname":"BRD-K33668505","NameAliasMer":"BRD-K33668505","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60807836","pert_iname":"BRD-K60807836","NameAliasMer":"BRD-K60807836","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56869709","pert_iname":"BRD-K56869709","NameAliasMer":"BRD-K56869709","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24238120","pert_iname":"BRD-K24238120","NameAliasMer":"BRD-K24238120","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46525610","pert_iname":"BRD-K46525610","NameAliasMer":"BRD-K46525610","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14151035","pert_iname":"BRD-K14151035","NameAliasMer":"BRD-K14151035","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56569077","pert_iname":"BRD-K56569077","NameAliasMer":"BRD-K56569077","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M19267583","pert_iname":"BRD-M19267583","NameAliasMer":"BRD-M19267583","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M46651441","pert_iname":"BRD-M46651441","NameAliasMer":"BRD-M46651441","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88605167","pert_iname":"BRD-K88605167","NameAliasMer":"BRD-K88605167","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M25903559","pert_iname":"BRD-M25903559","NameAliasMer":"BRD-M25903559","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M90295809","pert_iname":"BRD-M90295809","NameAliasMer":"BRD-M90295809","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96429374","pert_iname":"BRD-K96429374","NameAliasMer":"BRD-K96429374","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K55273525","pert_iname":"BRD-K55273525","NameAliasMer":"BRD-K55273525","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96884956","pert_iname":"BRD-K96884956","NameAliasMer":"BRD-K96884956","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89311282","pert_iname":"BRD-K89311282","NameAliasMer":"BRD-K89311282","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03587208","pert_iname":"BRD-K03587208","NameAliasMer":"BRD-K03587208","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K89073273","pert_iname":"BRD-K89073273","NameAliasMer":"BRD-K89073273","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K88615478","pert_iname":"BRD-K88615478","NameAliasMer":"BRD-K88615478","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11056481","pert_iname":"BRD-K11056481","NameAliasMer":"BRD-K11056481","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46897165","pert_iname":"BRD-K46897165","NameAliasMer":"BRD-K46897165","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A14634327","pert_iname":"GSK-126","NameAliasMer":"GSK-126","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-A18705706","pert_iname":"BRD-A18705706","NameAliasMer":"BRD-A18705706","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-A66165463","pert_iname":"BRD-A66165463","NameAliasMer":"BRD-A66165463","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-U49376706","pert_iname":"dyn-b","NameAliasMer":"dyn-b","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U99449142","pert_iname":"collybolide","NameAliasMer":"collybolide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A14149633","pert_iname":"BRD-A14149633","NameAliasMer":"BRD-A14149633","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M26236717","pert_iname":"sodium-propionate","NameAliasMer":"sodium-propionate","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-U50120867","pert_iname":"little-len","NameAliasMer":"little-len","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-M24313068","pert_iname":"sodium-acetate","NameAliasMer":"sodium-acetate","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-U77755064","pert_iname":"met-enkephalin","NameAliasMer":"met-enkephalin","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-A72538584","pert_iname":"valeric-acid","NameAliasMer":"valeric-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49527160","pert_iname":"Z-221560030","NameAliasMer":"Z-221560030","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-U51907271","pert_iname":"pen","NameAliasMer":"pen","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K95638669","pert_iname":"BRD-K95638669","NameAliasMer":"BRD-K95638669","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K87724051","pert_iname":"BRD-K87724051","NameAliasMer":"BRD-K87724051","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K58138547","pert_iname":"BRD-K58138547","NameAliasMer":"BRD-K58138547","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K60085502","pert_iname":"BRD-K60085502","NameAliasMer":"BRD-K60085502","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K03861125","pert_iname":"BRD-K03861125","NameAliasMer":"BRD-K03861125","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K93950432","pert_iname":"BRD-K93950432","NameAliasMer":"BRD-K93950432","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K60763357","pert_iname":"BRD-K60763357","NameAliasMer":"BRD-K60763357","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K48249415","pert_iname":"BRD-K48249415","NameAliasMer":"BRD-K48249415","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45718236","pert_iname":"BRD-K45718236","NameAliasMer":"BRD-K45718236","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K66199755","pert_iname":"BRD-K66199755","NameAliasMer":"BRD-K66199755","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K41520144","pert_iname":"BRD-K41520144","NameAliasMer":"BRD-K41520144","Ntar":0,"isLAD":false}
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{"pert_id":"CI-994","pert_iname":"CI-994","NameAliasMer":"CI-994","Ntar":0,"isLAD":false}
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{"pert_id":"949","pert_iname":"949","NameAliasMer":"949","Ntar":0,"isLAD":false}
{"pert_id":"SRT3657","pert_iname":"SRT-3657","NameAliasMer":"SRT-3657","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K50511260","pert_iname":"BRD-K50511260","NameAliasMer":"BRD-K50511260","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-A59468452","pert_iname":"BRD-A59468452","NameAliasMer":"BRD-A59468452","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K91583156","pert_iname":"BRD-K91583156","NameAliasMer":"BRD-K91583156","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30842649","pert_iname":"BRD-K30842649","NameAliasMer":"BRD-K30842649","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71855865","pert_iname":"BRD-K71855865","NameAliasMer":"BRD-K71855865","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38292946","pert_iname":"BRD-K38292946","NameAliasMer":"BRD-K38292946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84633118","pert_iname":"BRD-K84633118","NameAliasMer":"BRD-K84633118","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K49893531","pert_iname":"BRD-K49893531","NameAliasMer":"BRD-K49893531","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K50817946","pert_iname":"BRD-K50817946","NameAliasMer":"BRD-K50817946","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59023263","pert_iname":"BRD-K59023263","NameAliasMer":"BRD-K59023263","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42991516","pert_iname":"BRD-K42991516","NameAliasMer":"BRD-K42991516","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-A89859721","pert_iname":"BRD-A89859721","NameAliasMer":"BRD-A89859721","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K77620628","pert_iname":"BRD-K77620628","NameAliasMer":"BRD-K77620628","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11413513","pert_iname":"BRD-K11413513","NameAliasMer":"BRD-K11413513","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K61498099","pert_iname":"BRD-K61498099","NameAliasMer":"BRD-K61498099","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62627073","pert_iname":"erismo-ester","NameAliasMer":"erismo-ester","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78059568","pert_iname":"ly-ester","NameAliasMer":"ly-ester","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K80863915","pert_iname":"BRD-K80863915","NameAliasMer":"BRD-K80863915","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U37528018","pert_iname":"BRD-U37528018","NameAliasMer":"BRD-U37528018","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A50590638","pert_iname":"BRD-A50590638","NameAliasMer":"BRD-A50590638","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-A79545933","pert_iname":"BRD-A79545933","NameAliasMer":"BRD-A79545933","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A44251274","pert_iname":"BRD-A44251274","NameAliasMer":"BRD-A44251274","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A13806944","pert_iname":"BRD-A13806944","NameAliasMer":"BRD-A13806944","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-A38479395","pert_iname":"BRD-A38479395","NameAliasMer":"BRD-A38479395","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U12060954","pert_iname":"BRD-U12060954","NameAliasMer":"BRD-U12060954","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-A44174994","pert_iname":"BRD-A44174994","NameAliasMer":"BRD-A44174994","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U68106254","pert_iname":"potassium-dichromate","NameAliasMer":"potassium-dichromate","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K04254463","pert_iname":"paraquat","NameAliasMer":"paraquat","Ntar":0,"isLAD":true}
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{"pert_id":"BRD-U24341228","pert_iname":"tcv-cys","NameAliasMer":"tcv-cys","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A40177530","pert_iname":"citrinin","NameAliasMer":"citrinin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U91334711","pert_iname":"dfcl-cys","NameAliasMer":"dfcl-cys","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A62599490","pert_iname":"CLINDAMYCIN-PO4","NameAliasMer":"CLINDAMYCIN-PO4","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K01829814","pert_iname":"lomofungin","NameAliasMer":"lomofungin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15607325","pert_iname":"novobiocin-na","NameAliasMer":"novobiocin-na","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K72572686","pert_iname":"strychnine-hcl","NameAliasMer":"strychnine-hcl","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34088084","pert_iname":"naltrindole-hcl","NameAliasMer":"naltrindole-hcl","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40841951","pert_iname":"BRD-K40841951","NameAliasMer":"BRD-K40841951","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K81275354","pert_iname":"naltriben-mesylate","NameAliasMer":"naltriben-mesylate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A38305230","pert_iname":"dihydroergotamine-mesylate","NameAliasMer":"dihydroergotamine-mesylate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16136146","pert_iname":"levallorphan-tartrate","NameAliasMer":"levallorphan-tartrate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15380626","pert_iname":"BRD-K15380626","NameAliasMer":"BRD-K15380626","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80886639","pert_iname":"butyrylcholine-cl","NameAliasMer":"butyrylcholine-cl","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M13639915","pert_iname":"BRD-M13639915","NameAliasMer":"BRD-M13639915","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A89554862","pert_iname":"BRD-A89554862","NameAliasMer":"BRD-A89554862","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37262603","pert_iname":"BRD-K37262603","NameAliasMer":"BRD-K37262603","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K71839241","pert_iname":"canthaxanthin","NameAliasMer":"canthaxanthin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21915746","pert_iname":"bromebric-acid","NameAliasMer":"bromebric-acid","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A39521712","pert_iname":"BRD-A39521712","NameAliasMer":"BRD-A39521712","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08205503","pert_iname":"BRD-K08205503","NameAliasMer":"BRD-K08205503","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K92167235","pert_iname":"sodium-phenylacetate","NameAliasMer":"sodium-phenylacetate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K59185421","pert_iname":"BRD-K59185421","NameAliasMer":"BRD-K59185421","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M82067008","pert_iname":"bleomycin-sulfate","NameAliasMer":"bleomycin-sulfate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A68797623","pert_iname":"BRD-A68797623","NameAliasMer":"BRD-A68797623","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K42679315","pert_iname":"BRD-K42679315","NameAliasMer":"BRD-K42679315","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26237438","pert_iname":"BRD-K26237438","NameAliasMer":"BRD-K26237438","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07781811","pert_iname":"BRD-K07781811","NameAliasMer":"BRD-K07781811","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A22698335","pert_iname":"plicamycin","NameAliasMer":"plicamycin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K53571230","pert_iname":"shikonin","NameAliasMer":"shikonin","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A15330900","pert_iname":"BRD-A15330900","NameAliasMer":"BRD-A15330900","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K80305798","pert_iname":"rifamycin-sv","NameAliasMer":"rifamycin-sv","Ntar":0,"isLAD":true}
{"pert_id":"BRD-A35763349","pert_iname":"tylosin-tartrate","NameAliasMer":"tylosin-tartrate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A47166394","pert_iname":"BRD-A47166394","NameAliasMer":"BRD-A47166394","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38630274","pert_iname":"thiamphenicol-glycinate","NameAliasMer":"thiamphenicol-glycinate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A38066207","pert_iname":"BRD-A38066207","NameAliasMer":"BRD-A38066207","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38989781","pert_iname":"levocabastine-hcl","NameAliasMer":"levocabastine-hcl","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04071275","pert_iname":"NALOXONAZINE-2HCL","NameAliasMer":"NALOXONAZINE-2HCL","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K85802892","pert_iname":"BRD-K85802892","NameAliasMer":"BRD-K85802892","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K39763435","pert_iname":"pravastatin-lactone","NameAliasMer":"pravastatin-lactone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K96737756","pert_iname":"BRD-K96737756","NameAliasMer":"BRD-K96737756","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A58937872","pert_iname":"BRD-A58937872","NameAliasMer":"BRD-A58937872","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97891829","pert_iname":"gentamycin-sulfate","NameAliasMer":"gentamycin-sulfate","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K81644801","pert_iname":"BRD-K81644801","NameAliasMer":"BRD-K81644801","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K62983405","pert_iname":"BRD-K62983405","NameAliasMer":"BRD-K62983405","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K44932450","pert_iname":"BRD-K44932450","NameAliasMer":"BRD-K44932450","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A25184723","pert_iname":"BRD-A25184723","NameAliasMer":"BRD-A25184723","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72083510","pert_iname":"BRD-K72083510","NameAliasMer":"BRD-K72083510","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41684304","pert_iname":"BRD-K41684304","NameAliasMer":"BRD-K41684304","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A70931301","pert_iname":"BRD-A70931301","NameAliasMer":"BRD-A70931301","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18416855","pert_iname":"BRD-K18416855","NameAliasMer":"BRD-K18416855","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41504921","pert_iname":"BRD-K41504921","NameAliasMer":"BRD-K41504921","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43605761","pert_iname":"TRIFLUPERIDOL-2HCL","NameAliasMer":"TRIFLUPERIDOL-2HCL","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A89038047","pert_iname":"BRD-A89038047","NameAliasMer":"BRD-A89038047","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A57581879","pert_iname":"myclobutanil","NameAliasMer":"myclobutanil","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21345115","pert_iname":"BRD-K21345115","NameAliasMer":"BRD-K21345115","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A20106178","pert_iname":"BRD-A20106178","NameAliasMer":"BRD-A20106178","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A69826632","pert_iname":"BRD-A69826632","NameAliasMer":"BRD-A69826632","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A54574925","pert_iname":"BRD-A54574925","NameAliasMer":"BRD-A54574925","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A91785330","pert_iname":"BRD-A91785330","NameAliasMer":"BRD-A91785330","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19048219","pert_iname":"BRD-K19048219","NameAliasMer":"BRD-K19048219","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A92664907","pert_iname":"BRD-A92664907","NameAliasMer":"BRD-A92664907","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32048092","pert_iname":"BRD-K32048092","NameAliasMer":"BRD-K32048092","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09208538","pert_iname":"BRD-K09208538","NameAliasMer":"BRD-K09208538","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A75771022","pert_iname":"BRD-A75771022","NameAliasMer":"BRD-A75771022","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M72639231","pert_iname":"BRD-M72639231","NameAliasMer":"BRD-M72639231","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02140298","pert_iname":"BRD-K02140298","NameAliasMer":"BRD-K02140298","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68796717","pert_iname":"BRD-K68796717","NameAliasMer":"BRD-K68796717","Ntar":0,"isLAD":false}
{"pert_id":"LUC_ALARIN","pert_iname":"LUC_ALARIN","NameAliasMer":"LUC_ALARIN","Ntar":0,"isLAD":false}
{"pert_id":"LUC_GALANIN","pert_iname":"LUC_GALANIN","NameAliasMer":"LUC_GALANIN","Ntar":0,"isLAD":false}
{"pert_id":"LUC_GALP","pert_iname":"LUC_GALP","NameAliasMer":"LUC_GALP","Ntar":0,"isLAD":false}
{"pert_id":"GALR2_ALARIN","pert_iname":"GALR2_ALARIN","NameAliasMer":"GALR2_ALARIN","Ntar":0,"isLAD":false}
{"pert_id":"GALR2_GALANIN","pert_iname":"GALR2_GALANIN","NameAliasMer":"GALR2_GALANIN","Ntar":0,"isLAD":false}
{"pert_id":"GALR2_GALP","pert_iname":"GALR2_GALP","NameAliasMer":"GALR2_GALP","Ntar":0,"isLAD":false}
{"pert_id":"LUC_M617","pert_iname":"LUC_M617","NameAliasMer":"LUC_M617","Ntar":0,"isLAD":false}
{"pert_id":"GALR2_M617","pert_iname":"GALR2_M617","NameAliasMer":"GALR2_M617","Ntar":0,"isLAD":false}
{"pert_id":"LACZ_ALARIN","pert_iname":"LACZ_ALARIN","NameAliasMer":"LACZ_ALARIN","Ntar":0,"isLAD":false}
{"pert_id":"LACZ_GALANIN","pert_iname":"LACZ_GALANIN","NameAliasMer":"LACZ_GALANIN","Ntar":0,"isLAD":false}
{"pert_id":"LACZ_GALP","pert_iname":"LACZ_GALP","NameAliasMer":"LACZ_GALP","Ntar":0,"isLAD":false}
{"pert_id":"GALR3_ALARIN","pert_iname":"GALR3_ALARIN","NameAliasMer":"GALR3_ALARIN","Ntar":0,"isLAD":false}
{"pert_id":"GALR3_GALANIN","pert_iname":"GALR3_GALANIN","NameAliasMer":"GALR3_GALANIN","Ntar":0,"isLAD":false}
{"pert_id":"GALR3_GALP","pert_iname":"GALR3_GALP","NameAliasMer":"GALR3_GALP","Ntar":0,"isLAD":false}
{"pert_id":"LACZ_M617","pert_iname":"LACZ_M617","NameAliasMer":"LACZ_M617","Ntar":0,"isLAD":false}
{"pert_id":"GPR151_M617","pert_iname":"GPR151_M617","NameAliasMer":"GPR151_M617","Ntar":0,"isLAD":false}
{"pert_id":"GALR3_M617","pert_iname":"GALR3_M617","NameAliasMer":"GALR3_M617","Ntar":0,"isLAD":false}
{"pert_id":"GPR151_ALARIN","pert_iname":"GPR151_ALARIN","NameAliasMer":"GPR151_ALARIN","Ntar":0,"isLAD":false}
{"pert_id":"GPR151_GALANIN","pert_iname":"GPR151_GALANIN","NameAliasMer":"GPR151_GALANIN","Ntar":0,"isLAD":false}
{"pert_id":"GPR151_GALP","pert_iname":"GPR151_GALP","NameAliasMer":"GPR151_GALP","Ntar":0,"isLAD":false}
{"pert_id":"KISS1R_ALARIN","pert_iname":"KISS1R_ALARIN","NameAliasMer":"KISS1R_ALARIN","Ntar":0,"isLAD":false}
{"pert_id":"KISS1R_GALANIN","pert_iname":"KISS1R_GALANIN","NameAliasMer":"KISS1R_GALANIN","Ntar":0,"isLAD":false}
{"pert_id":"KISS1R_GALP","pert_iname":"KISS1R_GALP","NameAliasMer":"KISS1R_GALP","Ntar":0,"isLAD":false}
{"pert_id":"GALR1_M617","pert_iname":"GALR1_M617","NameAliasMer":"GALR1_M617","Ntar":0,"isLAD":false}
{"pert_id":"KISS1R_M617","pert_iname":"KISS1R_M617","NameAliasMer":"KISS1R_M617","Ntar":0,"isLAD":false}
{"pert_id":"GALR1_ALARIN","pert_iname":"GALR1_ALARIN","NameAliasMer":"GALR1_ALARIN","Ntar":0,"isLAD":false}
{"pert_id":"GALR1_GALANIN","pert_iname":"GALR1_GALANIN","NameAliasMer":"GALR1_GALANIN","Ntar":0,"isLAD":false}
{"pert_id":"GALR1_GALP","pert_iname":"GALR1_GALP","NameAliasMer":"GALR1_GALP","Ntar":0,"isLAD":false}
{"pert_id":"FGFR3_ALARIN","pert_iname":"FGFR3_ALARIN","NameAliasMer":"FGFR3_ALARIN","Ntar":0,"isLAD":false}
{"pert_id":"FGFR3_GALANIN","pert_iname":"FGFR3_GALANIN","NameAliasMer":"FGFR3_GALANIN","Ntar":0,"isLAD":false}
{"pert_id":"FGFR3_GALP","pert_iname":"FGFR3_GALP","NameAliasMer":"FGFR3_GALP","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-027","pert_iname":"LIVF001-027","NameAliasMer":"LIVF001-027","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-003","pert_iname":"AM-095","NameAliasMer":"AM-095","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-010","pert_iname":"pimasertib","NameAliasMer":"pimasertib","t_gn_sym":"MAP2K1","mergeTargets":"MAP2K1","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; L1CAM interactions; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins"}
{"pert_id":"LIVF001-017","pert_iname":"LIVF001-017","NameAliasMer":"LIVF001-017","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-006","pert_iname":"LIVF001-006","NameAliasMer":"LIVF001-006","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-013","pert_iname":"LIVF001-013","NameAliasMer":"LIVF001-013","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-020","pert_iname":"CI-1040","NameAliasMer":"CI-1040","t_gn_sym":"MAP3K1; MAP3K2","mergeTargets":"MAP3K1; MAP3K2","Ntar":2,"isLAD":false,"Target_pathway":"DDX58/IFIH1-mediated induction of interferon-alpha/beta; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Immune System; Innate Immune System; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"LIVF001-001","pert_iname":"dilazep-hcl","NameAliasMer":"dilazep-hcl","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-008","pert_iname":"LIVF001-008","NameAliasMer":"LIVF001-008","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-015","pert_iname":"LIVF001-015","NameAliasMer":"LIVF001-015","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-022","pert_iname":"LIVF001-022","NameAliasMer":"LIVF001-022","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-028","pert_iname":"LIVF001-028","NameAliasMer":"LIVF001-028","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-004","pert_iname":"nizatidin","NameAliasMer":"nizatidin","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-011","pert_iname":"LIVF001-011","NameAliasMer":"LIVF001-011","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-018","pert_iname":"LIVF001-018","NameAliasMer":"LIVF001-018","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-024","pert_iname":"pimosertib","NameAliasMer":"pimosertib","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-007","pert_iname":"LIVF001-007","NameAliasMer":"LIVF001-007","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-014","pert_iname":"pralidoxim","NameAliasMer":"pralidoxim","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-021","pert_iname":"LIVF001-021","NameAliasMer":"LIVF001-021","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-002","pert_iname":"LIVF001-002","NameAliasMer":"LIVF001-002","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-009","pert_iname":"LIVF001-009","NameAliasMer":"LIVF001-009","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-016","pert_iname":"LIVF001-016","NameAliasMer":"LIVF001-016","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-023","pert_iname":"LIVF001-023","NameAliasMer":"LIVF001-023","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-029","pert_iname":"LIVF001-029","NameAliasMer":"LIVF001-029","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-005","pert_iname":"LIVF001-005","NameAliasMer":"LIVF001-005","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-012","pert_iname":"LIVF001-012","NameAliasMer":"LIVF001-012","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-019","pert_iname":"LIVF001-019","NameAliasMer":"LIVF001-019","Ntar":0,"isLAD":false}
{"pert_id":"LIVF001-025","pert_iname":"LIVF001-025","NameAliasMer":"LIVF001-025","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K97006656","pert_iname":"BRD-K97006656","NameAliasMer":"BRD-K97006656","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19875720","pert_iname":"BRD-K19875720","NameAliasMer":"BRD-K19875720","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K74995143","pert_iname":"BRD-K74995143","NameAliasMer":"BRD-K74995143","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K43765653","pert_iname":"BRD-K43765653","NameAliasMer":"BRD-K43765653","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A52518985","pert_iname":"BRD-A52518985","NameAliasMer":"BRD-A52518985","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K41483742","pert_iname":"BRD-K41483742","NameAliasMer":"BRD-K41483742","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K65881677","pert_iname":"IND-125","NameAliasMer":"IND-125","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K23684100","pert_iname":"BRD-K23684100","NameAliasMer":"BRD-K23684100","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M66781690","pert_iname":"OVE-208","NameAliasMer":"OVE-208","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M25360017","pert_iname":"BRD-M25360017","NameAliasMer":"BRD-M25360017","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M23109796","pert_iname":"BRD-M23109796","NameAliasMer":"BRD-M23109796","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M81170892","pert_iname":"BRD-M81170892","NameAliasMer":"BRD-M81170892","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M45659198","pert_iname":"OVE-238","NameAliasMer":"OVE-238","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37029603","pert_iname":"BRD-K37029603","NameAliasMer":"BRD-K37029603","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13218245","pert_iname":"BRD-K13218245","NameAliasMer":"BRD-K13218245","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K72827552","pert_iname":"I-585855","NameAliasMer":"I-585855","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30973842","pert_iname":"BRD-K30973842","NameAliasMer":"BRD-K30973842","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K70170026","pert_iname":"BRD-K70170026","NameAliasMer":"BRD-K70170026","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K78727929","pert_iname":"BRD-K78727929","NameAliasMer":"BRD-K78727929","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M43082489","pert_iname":"BRD-M43082489","NameAliasMer":"BRD-M43082489","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K82710617","pert_iname":"BRD-K82710617","NameAliasMer":"BRD-K82710617","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K29965657","pert_iname":"BRD-K29965657","NameAliasMer":"BRD-K29965657","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K46239287","pert_iname":"BRD-K46239287","NameAliasMer":"BRD-K46239287","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K67262074","pert_iname":"BROAD-000068-004","NameAliasMer":"BROAD-000068-004","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32349359","pert_iname":"ML-89-9","NameAliasMer":"ML-89-9","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K64117221","pert_iname":"necrosulfonamide","NameAliasMer":"necrosulfonamide","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M72045552","pert_iname":"BRD-M72045552","NameAliasMer":"BRD-M72045552","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M67215567","pert_iname":"BRD-M67215567","NameAliasMer":"BRD-M67215567","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38921908","pert_iname":"BRD-K38921908","NameAliasMer":"BRD-K38921908","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K50461558","pert_iname":"IND-24","NameAliasMer":"IND-24","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K45007932","pert_iname":"ANLE-138B","NameAliasMer":"ANLE-138B","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38072832","pert_iname":"cpd-b","NameAliasMer":"cpd-b","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K40075475","pert_iname":"BRD-K40075475","NameAliasMer":"BRD-K40075475","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M62752003","pert_iname":"BRD-M62752003","NameAliasMer":"BRD-M62752003","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M07851152","pert_iname":"BRD-M07851152","NameAliasMer":"BRD-M07851152","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M88804565","pert_iname":"BRD-M88804565","NameAliasMer":"BRD-M88804565","Ntar":0,"isLAD":false}
{"pert_id":"BRD-M07419510","pert_iname":"BRD-M07419510","NameAliasMer":"BRD-M07419510","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30874624","pert_iname":"K-252A","NameAliasMer":"K-252A","t_gn_sym":"IKBKB; MAP2K1; MET; MYLK; NTRK1; SPEG; TTN","mergeTargets":"IKBKB; MAP2K1; MET; MYLK; NTRK1; SPEG; TTN","Ntar":7,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activation of NF-kappaB in B cells; Activation of TRKA receptors; Adaptive Immune System; Antigen processing-Cross presentation; Axon guidance; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Class I MHC mediated antigen processing & presentation; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Frs2-mediated activation; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; L1CAM interactions; Listeria monocytogenes entry into host cells; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NGF-independant TRKA activation; NOD1/2 Signaling Pathway; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC-gamma1 signalling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Platelet activation, signaling and aggregation; Platelet degranulation; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases activate PAKs; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulation of TNFR1 signaling; Response to elevated platelet cytosolic Ca2+; Retrograde neurotrophin signalling; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; Smooth Muscle Contraction; Striated Muscle Contraction; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; TRKA activation by NGF; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K00853241","pert_iname":"BRD-K00853241","NameAliasMer":"BRD-K00853241","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U73308409","pert_iname":"BRD-U73308409","NameAliasMer":"BRD-U73308409","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U47371202","pert_iname":"YL-58","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"YL-58","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U88861852","pert_iname":"YL-57","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"YL-57","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U19872303","pert_iname":"spiramycin","is_touchstone":0,"pubchem_cid":"5289394","chembl_id":"CHEMBL453514","molregno":497011,"PubChem_ID":5289394,"pref_name":"SPIRAMYCIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1962,"availability_type":-1,"usan_stem":"-mycin","usan_stem_definition":"antibiotics (Streptomyces strains)","withdrawn_flag":0,"NameAliasMer":"spiramycin","Ntar":0,"isLAD":false}
{"pert_id":"CMAP-CRCGN-CB7992112","pert_iname":"CMAP-CRCGN-CB7992112","NameAliasMer":"CMAP-CRCGN-CB7992112","Ntar":0,"isLAD":false}
{"pert_id":"CMAP-ERGKD328","pert_iname":"ASSINEX-D328","NameAliasMer":"ASSINEX-D328","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11533227","pert_iname":"BRD-K11533227","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-K11533227","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K24690302","pert_iname":"BRD-K24690302","NameAliasMer":"BRD-K24690302","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K32307229","pert_iname":"BRD-K32307229","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-K32307229","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51490254","pert_iname":"BRD-K51490254","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-K51490254","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61894884","pert_iname":"BRD-K61894884","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-K61894884","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K83872150","pert_iname":"BRD-K83872150","NameAliasMer":"BRD-K83872150","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K99636700","pert_iname":"BRD-K99636700","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-K99636700","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01621458","pert_iname":"BRD-K01621458","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-K01621458","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10436544","pert_iname":"BRD-K10436544","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-K10436544","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K26510616","pert_iname":"BRD-K26510616","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-K26510616","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K35832492","pert_iname":"BRD-K35832492","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-K35832492","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K54343811","pert_iname":"BRD-K54343811","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-K54343811","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02764265","pert_iname":"BRD-K02764265","NameAliasMer":"BRD-K02764265","Ntar":0,"isLAD":false}
{"pert_id":"CMAP-C110765","pert_iname":"kcl","NameAliasMer":"kcl","Ntar":0,"isLAD":true}
{"pert_id":"CMAP-C110766","pert_iname":"nacl","NameAliasMer":"nacl","Ntar":0,"isLAD":true}
{"pert_id":"BRD-U61360806","pert_iname":"BRD-U61360806","NameAliasMer":"BRD-U61360806","Ntar":0,"isLAD":false}
{"pert_id":"CMAP-AZD-1152HQPA","pert_iname":"CMAP-AZD-1152HQPA","NameAliasMer":"CMAP-AZD-1152HQPA","Ntar":0,"isLAD":false}
{"pert_id":"CMAP-PRISM-1B-NR","pert_iname":"CMAP-PRISM-1B-NR","NameAliasMer":"CMAP-PRISM-1B-NR","Ntar":0,"isLAD":false}
{"pert_id":"CMAP-PRISM-TP7","pert_iname":"CMAP-PRISM-TP7","NameAliasMer":"CMAP-PRISM-TP7","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U44432129","pert_iname":"BRD-U44432129","NameAliasMer":"BRD-U44432129","Ntar":0,"isLAD":false}
{"pert_id":"GALR2_FBS","pert_iname":"GALR2_FBS","NameAliasMer":"GALR2_FBS","Ntar":0,"isLAD":false}
{"pert_id":"LUC_FBS","pert_iname":"LUC_FBS","NameAliasMer":"LUC_FBS","Ntar":0,"isLAD":false}
{"pert_id":"LACZ_FBS","pert_iname":"LACZ_FBS","NameAliasMer":"LACZ_FBS","Ntar":0,"isLAD":false}
{"pert_id":"GALR3_FBS","pert_iname":"GALR3_FBS","NameAliasMer":"GALR3_FBS","Ntar":0,"isLAD":false}
{"pert_id":"GPR151_FBS","pert_iname":"GPR151_FBS","NameAliasMer":"GPR151_FBS","Ntar":0,"isLAD":false}
{"pert_id":"KISS1R_FBS","pert_iname":"KISS1R_FBS","NameAliasMer":"KISS1R_FBS","Ntar":0,"isLAD":false}
{"pert_id":"GALR1_FBS","pert_iname":"GALR1_FBS","NameAliasMer":"GALR1_FBS","Ntar":0,"isLAD":false}
{"pert_id":"FGFR3_FBS","pert_iname":"FGFR3_FBS","NameAliasMer":"FGFR3_FBS","Ntar":0,"isLAD":false}
{"pert_id":"CMAP-T2DTUNICAMYCIN","pert_iname":"CMAP-T2DTUNICAMYCIN","NameAliasMer":"CMAP-T2DTUNICAMYCIN","Ntar":0,"isLAD":false}
{"pert_id":"CMAP-ERG-AZD2281","pert_iname":"CMAP-ERG-AZD2281","NameAliasMer":"CMAP-ERG-AZD2281","Ntar":0,"isLAD":false}
{"pert_id":"BRD2492 + BRD3308","pert_iname":"BRD2492 + BRD3308","NameAliasMer":"BRD2492 + BRD3308","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A13005505","pert_iname":"BRD-A13005505","NameAliasMer":"BRD-A13005505","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A14233223","pert_iname":"BRD-A14233223","NameAliasMer":"BRD-A14233223","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A20602349","pert_iname":"BRD-A20602349","NameAliasMer":"BRD-A20602349","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A23473781","pert_iname":"BRD-A23473781","NameAliasMer":"BRD-A23473781","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A29957585","pert_iname":"BRD-A29957585","NameAliasMer":"BRD-A29957585","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A42966393","pert_iname":"BRD-A42966393","NameAliasMer":"BRD-A42966393","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A84524317","pert_iname":"BRD-A84524317","NameAliasMer":"BRD-A84524317","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A85739295","pert_iname":"BRD-A85739295","NameAliasMer":"BRD-A85739295","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K09398529","pert_iname":"BRD-K09398529","NameAliasMer":"BRD-K09398529","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10693654","pert_iname":"BRD-K10693654","NameAliasMer":"BRD-K10693654","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K34311178","pert_iname":"BRD-K34311178","NameAliasMer":"BRD-K34311178","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61331723","pert_iname":"BRD-K61331723","NameAliasMer":"BRD-K61331723","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K68946329","pert_iname":"BRD-K68946329","NameAliasMer":"BRD-K68946329","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K84709923","pert_iname":"BRD-K84709923","NameAliasMer":"BRD-K84709923","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K37049577","pert_iname":"BRD-K37049577","NameAliasMer":"BRD-K37049577","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A17658676","pert_iname":"BRD-A17658676","NameAliasMer":"BRD-A17658676","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A82843133","pert_iname":"BRD-A82843133","NameAliasMer":"BRD-A82843133","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K61271364","pert_iname":"BRD-K61271364","NameAliasMer":"BRD-K61271364","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A02501536","pert_iname":"BRD-A02501536","NameAliasMer":"BRD-A02501536","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00081911","pert_iname":"BRD-K00081911","NameAliasMer":"BRD-K00081911","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00265832","pert_iname":"BRD-K00265832","NameAliasMer":"BRD-K00265832","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K00411149","pert_iname":"BRD-K00411149","NameAliasMer":"BRD-K00411149","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K01639528","pert_iname":"BRD-K01639528","NameAliasMer":"BRD-K01639528","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02190643","pert_iname":"BRD-K02190643","NameAliasMer":"BRD-K02190643","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K02882086","pert_iname":"BRD-K02882086","NameAliasMer":"BRD-K02882086","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K03599766","pert_iname":"BRD-K03599766","NameAliasMer":"BRD-K03599766","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04628654","pert_iname":"BRD-K04628654","NameAliasMer":"BRD-K04628654","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K04883440","pert_iname":"BRD-K04883440","NameAliasMer":"BRD-K04883440","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05128360","pert_iname":"BRD-K05128360","NameAliasMer":"BRD-K05128360","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05374764","pert_iname":"BRD-K05374764","NameAliasMer":"BRD-K05374764","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05417183","pert_iname":"BRD-K05417183","NameAliasMer":"BRD-K05417183","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K05584347","pert_iname":"BRD-K05584347","NameAliasMer":"BRD-K05584347","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06029218","pert_iname":"BRD-K06029218","NameAliasMer":"BRD-K06029218","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06459664","pert_iname":"BRD-K06459664","NameAliasMer":"BRD-K06459664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06614664","pert_iname":"BRD-K06614664","NameAliasMer":"BRD-K06614664","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06816455","pert_iname":"BRD-K06816455","NameAliasMer":"BRD-K06816455","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K06997715","pert_iname":"BRD-K06997715","NameAliasMer":"BRD-K06997715","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07020302","pert_iname":"BRD-K07020302","NameAliasMer":"BRD-K07020302","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07624584","pert_iname":"BRD-K07624584","NameAliasMer":"BRD-K07624584","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07740919","pert_iname":"BRD-K07740919","NameAliasMer":"BRD-K07740919","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K07959057","pert_iname":"BRD-K07959057","NameAliasMer":"BRD-K07959057","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08006576","pert_iname":"BRD-K08006576","NameAliasMer":"BRD-K08006576","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08408085","pert_iname":"BRD-K08408085","NameAliasMer":"BRD-K08408085","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K08431704","pert_iname":"BRD-K08431704","NameAliasMer":"BRD-K08431704","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10130686","pert_iname":"BRD-K10130686","NameAliasMer":"BRD-K10130686","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10707948","pert_iname":"BRD-K10707948","NameAliasMer":"BRD-K10707948","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K10820981","pert_iname":"BRD-K10820981","NameAliasMer":"BRD-K10820981","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11700411","pert_iname":"BRD-K11700411","NameAliasMer":"BRD-K11700411","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K11844860","pert_iname":"BRD-K11844860","NameAliasMer":"BRD-K11844860","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12099407","pert_iname":"BRD-K12099407","NameAliasMer":"BRD-K12099407","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12376164","pert_iname":"BRD-K12376164","NameAliasMer":"BRD-K12376164","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12683022","pert_iname":"BRD-K12683022","NameAliasMer":"BRD-K12683022","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12778320","pert_iname":"BRD-K12778320","NameAliasMer":"BRD-K12778320","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K12864860","pert_iname":"BRD-K12864860","NameAliasMer":"BRD-K12864860","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13211285","pert_iname":"BRD-K13211285","NameAliasMer":"BRD-K13211285","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13309514","pert_iname":"BRD-K13309514","NameAliasMer":"BRD-K13309514","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13350372","pert_iname":"BRD-K13350372","NameAliasMer":"BRD-K13350372","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K13665559","pert_iname":"BRD-K13665559","NameAliasMer":"BRD-K13665559","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K14533399","pert_iname":"BRD-K14533399","NameAliasMer":"BRD-K14533399","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15174326","pert_iname":"BRD-K15174326","NameAliasMer":"BRD-K15174326","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15273135","pert_iname":"BRD-K15273135","NameAliasMer":"BRD-K15273135","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K15794956","pert_iname":"BRD-K15794956","NameAliasMer":"BRD-K15794956","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16064200","pert_iname":"BRD-K16064200","NameAliasMer":"BRD-K16064200","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16266179","pert_iname":"BRD-K16266179","NameAliasMer":"BRD-K16266179","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K16843478","pert_iname":"BRD-K16843478","NameAliasMer":"BRD-K16843478","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17259076","pert_iname":"BRD-K17259076","NameAliasMer":"BRD-K17259076","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K17718789","pert_iname":"BRD-K17718789","NameAliasMer":"BRD-K17718789","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18211442","pert_iname":"BRD-K18211442","NameAliasMer":"BRD-K18211442","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K18620798","pert_iname":"BRD-K18620798","NameAliasMer":"BRD-K18620798","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K19766710","pert_iname":"BRD-K19766710","NameAliasMer":"BRD-K19766710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20026212","pert_iname":"BRD-K20026212","NameAliasMer":"BRD-K20026212","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K20077349","pert_iname":"BRD-K20077349","NameAliasMer":"BRD-K20077349","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K21139023","pert_iname":"BRD-K21139023","NameAliasMer":"BRD-K21139023","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K22093970","pert_iname":"BRD-K22093970","NameAliasMer":"BRD-K22093970","Ntar":0,"isLAD":false}
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{"pert_id":"BRD-K03736784","pert_iname":"BRD-K03736784","NameAliasMer":"BRD-K03736784","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K30993697","pert_iname":"BRD-K30993697","NameAliasMer":"BRD-K30993697","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K51998148","pert_iname":"BRD-K51998148","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-K51998148","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K56653679","pert_iname":"MD-041","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"MD-041","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K90072296","pert_iname":"ML-4054","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"ML-4054","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U00779237","pert_iname":"BRD-U00779237","NameAliasMer":"BRD-U00779237","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U04166717","pert_iname":"BRD-U04166717","NameAliasMer":"BRD-U04166717","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U06594984","pert_iname":"BL-074","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BL-074","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U29336476","pert_iname":"BRD-U29336476","NameAliasMer":"BRD-U29336476","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U31801276","pert_iname":"BRD-U31801276","NameAliasMer":"BRD-U31801276","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U32365159","pert_iname":"BRD-U32365159","NameAliasMer":"BRD-U32365159","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U43867373","pert_iname":"BRD-U43867373","NameAliasMer":"BRD-U43867373","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U64289953","pert_iname":"BRD-U64289953","NameAliasMer":"BRD-U64289953","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U74615290","pert_iname":"BRD-U74615290","NameAliasMer":"BRD-U74615290","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U77632492","pert_iname":"KU-C104220","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"KU-C104220","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U86222656","pert_iname":"BRD-U86222656","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-U86222656","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U87780043","pert_iname":"BRD-U87780043","NameAliasMer":"BRD-U87780043","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U88878891","pert_iname":"BRD-U88878891","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-U88878891","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K28115298","pert_iname":"BRD-K28115298","NameAliasMer":"BRD-K28115298","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U32049204","pert_iname":"BRD-U32049204","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-U32049204","Ntar":0,"isLAD":false}
{"pert_id":"BRD-A94377914","pert_iname":"merck-ketone","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"merck-ketone","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U37487928","pert_iname":"GGTI-2133","is_touchstone":0,"pubchem_cid":"16078972","NameAliasMer":"GGTI-2133","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U57440914","pert_iname":"BRD-U57440914","NameAliasMer":"BRD-U57440914","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U63562434","pert_iname":"LBH-589","is_touchstone":0,"pubchem_cid":"6918837","chembl_id":"CHEMBL483254","molregno":499179,"PubChem_ID":6918837,"DrugBank_ID":"DB06603","pref_name":"PANOBINOSTAT","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2015,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2011,"availability_type":1,"usan_stem":"-stat","usan_stem_definition":"enzyme inhibitors: inhibitors of histone deacetylase","withdrawn_flag":0,"NameAliasMer":"LBH-589","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U65466710","pert_iname":"BRD-U65466710","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-U65466710","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U71399930","pert_iname":"BRD-U71399930","is_touchstone":0,"pubchem_cid":"NotFound","NameAliasMer":"BRD-U71399930","Ntar":0,"isLAD":false}
{"pert_id":"BRD-U85918428","pert_iname":"BRD-U85918428","NameAliasMer":"BRD-U85918428","Ntar":0,"isLAD":false}
{"pert_id":"CMAP-PRISM-1B-PARENT","pert_iname":"CMAP-PRISM-1B-PARENT","NameAliasMer":"CMAP-PRISM-1B-PARENT","Ntar":0,"isLAD":false}
{"pert_id":"BRD-K38003476","pert_iname":"clocortolone-pivalate","canonical_smiles":"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C","inchi_key":"SXYZQZLHAIHKKY-GSTUPEFVSA-N","target":"NR3C1","MOA":"Steroid","is_touchstone":1,"pubchem_cid":"5282493","chembl_id":"CHEMBL1200975","molregno":674926,"PubChem_ID":5282493,"pref_name":"CLOCORTOLONE PIVALATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1977,"oral":0,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1972,"availability_type":1,"usan_stem":"-cort-; -olone","usan_stem_definition":"cortisone derivatives; steroids (not prednisolone derivatives)","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"clocortolone-pivalate","mergeMOA":"Steroid; Glucocorticoid receptor agonist","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K88682005","pert_iname":"chlorothiazide","canonical_smiles":"NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O","inchi_key":"JBMKAUGHUNFTOL-UHFFFAOYSA-N","target":"SLC12A3; CA2","MOA":"Diuretic","is_touchstone":0,"pubchem_cid":"2720","chembl_id":"CHEMBL842","molregno":62615,"PubChem_ID":2720,"DrugBank_ID":"DB00880","pref_name":"CHLOROTHIAZIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1958,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":1,"usan_stem":"-thiazide","usan_stem_definition":"diuretics (thiazide derivatives)","indication_class":"Antihypertensive; Diuretic,Diuretic","withdrawn_flag":0,"mechanism_of_action":"Thiazide-sensitive sodium-chloride cotransporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"chlorothiazide","mergeMOA":"Diuretic; Thiazide-sensitive sodium-chloride cotransporter inhibitor","t_gn_sym":"CA1; SLC12A3","mergeTargets":"SLC12A3; CA2; CA1","Ntar":3,"isLAD":false,"Target_pathway":"Cation-coupled Chloride cotransporters; Cytokine Signaling in Immune system; Defective SLC12A3 causes Gitelman syndrome (GS); Disease; Disorders of transmembrane transporters; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; O2/CO2 exchange in erythrocytes; Reversible hydration of carbon dioxide; SLC transporter disorders; SLC-mediated transmembrane transport; Signaling by Interleukins; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K78010432","pert_iname":"furosemide","canonical_smiles":"NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl","inchi_key":"ZZUFCTLCJUWOSV-UHFFFAOYSA-N","target":"SLC12A1; SLC12A2","MOA":"Diuretic","is_touchstone":0,"pubchem_cid":"3440","NameAliasMer":"furosemide","mergeMOA":"Diuretic","t_gn_sym":"ATP1A1; BSND; SERPINA7; SERPINE1; SLC12A1; SLC12A2; SLC12A4","mergeTargets":"SLC12A1; SLC12A2; ATP1A1; BSND; SERPINA7; SERPINE1; SLC12A4","Ntar":7,"isLAD":true,"Target_pathway":"BMAL1:CLOCK,NPAS2 activates circadian gene expression; Cardiac conduction; Cation-coupled Chloride cotransporters; Circadian Clock; Defective SLC12A1 causes Bartter syndrome 1 (BS1); Disease; Disorders of transmembrane transporters; Dissolution of Fibrin Clot; ECM proteoglycans; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Platelet activation, signaling and aggregation; Platelet degranulation; Potential therapeutics for SARS; RNA Polymerase II Transcription; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Stimuli-sensing channels; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K60369935","pert_iname":"ribavirin","canonical_smiles":"NC(=O)c1ncn(n1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","inchi_key":"IWUCXVSUMQZMFG-AFCXAGJDSA-N","target":"IMPDH1","MOA":"Antiviral","is_touchstone":1,"pubchem_cid":"5064","chembl_id":"CHEMBL34","molregno":1810,"PubChem_ID":5064,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ribavirin","MOAclue":"Antiviral","mergeMOA":"Antiviral","t_gn_sym":"ADK; ENPP1; IMPDH1; IMPDH2; NT5C2","mergeTargets":"IMPDH1; ADK; ENPP1; IMPDH2; NT5C2","Ntar":5,"isLAD":false,"Target_pathway":"Abacavir metabolism; Abacavir transport and metabolism; Disease; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of nucleotides; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neutrophil degranulation; Nucleobase biosynthesis; Nucleobase catabolism; Nucleotide salvage; Potential therapeutics for SARS; Purine catabolism; Purine ribonucleoside monophosphate biosynthesis; Purine salvage; SARS-CoV Infections; Vitamin B2 (riboflavin) metabolism; Vitamin B5 (pantothenate) metabolism"}
{"pert_id":"BRD-K94397152","pert_iname":"ribavirin","canonical_smiles":"NC(=O)c1ncn(n1)[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O","inchi_key":"IWUCXVSUMQZMFG-DJSMDIAISA-N","target":"IMPDH1","MOA":"Antiviral","is_touchstone":1,"pubchem_cid":"5064","chembl_id":"CHEMBL34","molregno":1810,"PubChem_ID":5064,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ribavirin","MOAclue":"Antiviral","mergeMOA":"Antiviral","t_gn_sym":"ADK; ENPP1; IMPDH1; IMPDH2; NT5C2","mergeTargets":"IMPDH1; ADK; ENPP1; IMPDH2; NT5C2","Ntar":5,"isLAD":false,"Target_pathway":"Abacavir metabolism; Abacavir transport and metabolism; Disease; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of nucleotides; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neutrophil degranulation; Nucleobase biosynthesis; Nucleobase catabolism; Nucleotide salvage; Potential therapeutics for SARS; Purine catabolism; Purine ribonucleoside monophosphate biosynthesis; Purine salvage; SARS-CoV Infections; Vitamin B2 (riboflavin) metabolism; Vitamin B5 (pantothenate) metabolism"}
{"pert_id":"BRD-A96255180","pert_iname":"ribavirin","canonical_smiles":"NC(=O)c1ncn(n1)C1OC(CO)C(O)C1O","inchi_key":"IWUCXVSUMQZMFG-UHFFFAOYSA-N","target":"IMPDH1","MOA":"Antiviral","is_touchstone":1,"pubchem_cid":"5064","chembl_id":"CHEMBL34","molregno":1810,"PubChem_ID":5064,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ribavirin","MOAclue":"Antiviral","mergeMOA":"Antiviral","t_gn_sym":"ADK; ENPP1; IMPDH1; IMPDH2; NT5C2","mergeTargets":"IMPDH1; ADK; ENPP1; IMPDH2; NT5C2","Ntar":5,"isLAD":false,"Target_pathway":"Abacavir metabolism; Abacavir transport and metabolism; Disease; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of nucleotides; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neutrophil degranulation; Nucleobase biosynthesis; Nucleobase catabolism; Nucleotide salvage; Potential therapeutics for SARS; Purine catabolism; Purine ribonucleoside monophosphate biosynthesis; Purine salvage; SARS-CoV Infections; Vitamin B2 (riboflavin) metabolism; Vitamin B5 (pantothenate) metabolism"}
{"pert_id":"BRD-K72093121","pert_iname":"vidarabine","canonical_smiles":"Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O","inchi_key":"OIRDTQYFTABQOQ-UHTZMRCNSA-N","target":"ADA","MOA":"Antiviral","is_touchstone":1,"pubchem_cid":"21704","chembl_id":"CHEMBL1090","molregno":149095,"PubChem_ID":21704,"DrugBank_ID":"DB00194","pref_name":"VIDARABINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1976,"oral":0,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1974,"availability_type":0,"usan_stem":"-arabine","usan_stem_definition":"antineoplastics (arabinofuranosyl derivatives)","indication_class":"Antiviral","withdrawn_flag":0,"mechanism_of_action":"Human herpesvirus 1 DNA polymerase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"vidarabine","MOAclue":"Antiviral","mergeMOA":"Antiviral; Human herpesvirus 1 DNA polymerase inhibitor","t_gn_sym":"ADCY5","mergeTargets":"ADA; ADCY5","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of GABAB receptors; Adenylate cyclase activating pathway; Adenylate cyclase inhibitory pathway; Adrenaline,noradrenaline inhibits insulin secretion; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Ca-dependent events; CaM pathway; Calmodulin induced events; DAG and IP3 signaling; Disease; FCGR3A-mediated IL10 synthesis; G alpha (i) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G-protein mediated events; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Hedgehog 'off' state; Infectious disease; Integration of energy metabolism; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of nucleotides; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nucleotide salvage; Opioid Signalling; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Purine salvage; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transmission across Chemical Synapses; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-K81062487","pert_iname":"taurocholic-acid","canonical_smiles":"C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","inchi_key":"WBWWGRHZICKQGZ-IECFWMJSSA-N","target":"CEL","MOA":"Bile acid; G protein-coupled receptor agonist","is_touchstone":1,"pubchem_cid":"23687511","chembl_id":"CHEMBL1361792","molregno":785676,"PubChem_ID":23687511,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"taurocholic-acid","MOAclue":"Bile acid","mergeMOA":"Bile acid; G protein-coupled receptor agonist","t_gn_sym":"CEL; FABP6; FXR; NR1H4; SLCO1C1","mergeTargets":"CEL; FABP6; FXR; NR1H4; SLCO1C1","Ntar":5,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Biological oxidations; Cytochrome P450 - arranged by substrate type; Digestion; Digestion and absorption; Digestion of dietary lipid; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Nuclear Receptor transcription pathway; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of lipid metabolism by PPARalpha; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Triglyceride catabolism; Triglyceride metabolism"}
{"pert_id":"BRD-K43164539","pert_iname":"cholic-acid","canonical_smiles":"C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","inchi_key":"BHQCQFFYRZLCQQ-OELDTZBJSA-N","target":"CES1; FECH; PLA2G1B","MOA":"Bile acid","is_touchstone":1,"pubchem_cid":"221493","chembl_id":"CHEMBL205596","molregno":343964,"PubChem_ID":221493,"DrugBank_ID":"DB02659","pref_name":"CHOLIC ACID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2015,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":2014,"availability_type":1,"withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cholic-acid","MOAclue":"Bile acid","mergeMOA":"Bile acid; Unknown","t_gn_sym":"ADH1C; CES1; COX4I1; COX5A; COX5B; COX6A2; COX6B1; COX6C; COX7A1; COX7B; COX7C; COX8A; ESRRG; FABP6; FECH; GPBAR1; MT-CO1; MT-CO2; MT-CO3; PLA2G1B","mergeTargets":"CES1; FECH; PLA2G1B; ADH1C; COX4I1; COX5A; COX5B; COX6A2; COX6B1; COX6C; COX7A1; COX7B; COX7C; COX8A; ESRRG; FABP6; GPBAR1; MT-CO1; MT-CO2; MT-CO3","Ntar":20,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Anti-inflammatory response favouring Leishmania parasite infection; Bile acid and bile salt metabolism; Biological oxidations; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytoprotection by HMOX1; Disease; Ethanol oxidation; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Heme biosynthesis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of RNA; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Nuclear Receptor transcription pathway; Peptide hormone metabolism; Phase I - Functionalization of compounds; Phospholipid metabolism; RA biosynthesis pathway; RNA Polymerase II Transcription; Recycling of bile acids and salts; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; Signal Transduction; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of PA; TP53 Regulates Metabolic Genes; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional Regulation by TP53; Triglyceride catabolism; Triglyceride metabolism; rRNA processing; rRNA processing in the mitochondrion; tRNA processing; tRNA processing in the mitochondrion"}
{"pert_id":"BRD-A97502381","pert_iname":"cyanocobalamin","canonical_smiles":"C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@@H]2[N+]3=C1C(C)=C1[C@@H](CCC(N)=O)C(C)(C)C4=[N+]1[Co]31(C#N)N3C([C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]23C)=C(C)C2=[N+]1C(=C4)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)OP(O)(=O)O[C@@H]1[C@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12","inchi_key":"FMCRMSOQAVOHRD-SBGISONWSA-M","target":"MMUT","MOA":"Vitamin B; Methylmalonyl CoA mutase stimulant","is_touchstone":0,"pubchem_cid":"73707516","NameAliasMer":"cyanocobalamin","mergeMOA":"Vitamin B; Methylmalonyl CoA mutase stimulant","t_gn_sym":"MMAA; MMACHC; MTHFR; MTR; MTRR; MUT","mergeTargets":"MMUT; MMAA; MMACHC; MTHFR; MTR; MTRR; MUT","Ntar":7,"isLAD":false,"Target_pathway":"Biological oxidations; Cobalamin (Cbl, vitamin B12) transport and metabolism; Defective MMAA causes methylmalonic aciduria type cblA; Defective MMACHC causes methylmalonic aciduria and homocystinuria type cblC; Defective MMADHC causes methylmalonic aciduria and homocystinuria type cblD; Defective MTR causes methylmalonic aciduria and homocystinuria type cblG; Defective MTRR causes methylmalonic aciduria and homocystinuria type cblE; Defective MUT causes methylmalonic aciduria mut type; Defects in cobalamin (B12) metabolism; Defects in vitamin and cofactor metabolism; Disease; Diseases of metabolism; Fatty acid metabolism; Metabolism; Metabolism of amino acids and derivatives; Metabolism of folate and pterines; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Methylation; Mitochondrial Fatty Acid Beta-Oxidation; Phase II - Conjugation of compounds; Propionyl-CoA catabolism; RHO GTPase cycle; RHOH GTPase cycle; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Sulfur amino acid metabolism"}
{"pert_id":"BRD-A31836915","pert_iname":"cyanocobalamin","canonical_smiles":"C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@@H]2N=C1C(C)=C1N=C(C=C3N=C(C(C)=C4[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N4[Co+]C#N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP(O)(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12","inchi_key":"RMRCNWBMXRMIRW-WDJKBINPSA-M","target":"MMUT","MOA":"Vitamin B; Methylmalonyl CoA mutase stimulant","is_touchstone":0,"pubchem_cid":"73707516","NameAliasMer":"cyanocobalamin","mergeMOA":"Vitamin B; Methylmalonyl CoA mutase stimulant","t_gn_sym":"MMAA; MMACHC; MTHFR; MTR; MTRR; MUT","mergeTargets":"MMUT; MMAA; MMACHC; MTHFR; MTR; MTRR; MUT","Ntar":7,"isLAD":false,"Target_pathway":"Biological oxidations; Cobalamin (Cbl, vitamin B12) transport and metabolism; Defective MMAA causes methylmalonic aciduria type cblA; Defective MMACHC causes methylmalonic aciduria and homocystinuria type cblC; Defective MMADHC causes methylmalonic aciduria and homocystinuria type cblD; Defective MTR causes methylmalonic aciduria and homocystinuria type cblG; Defective MTRR causes methylmalonic aciduria and homocystinuria type cblE; Defective MUT causes methylmalonic aciduria mut type; Defects in cobalamin (B12) metabolism; Defects in vitamin and cofactor metabolism; Disease; Diseases of metabolism; Fatty acid metabolism; Metabolism; Metabolism of amino acids and derivatives; Metabolism of folate and pterines; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Methylation; Mitochondrial Fatty Acid Beta-Oxidation; Phase II - Conjugation of compounds; Propionyl-CoA catabolism; RHO GTPase cycle; RHOH GTPase cycle; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Sulfur amino acid metabolism"}
{"pert_id":"BRD-K60237333","pert_iname":"niacin","canonical_smiles":"OC(=O)c1cccnc1","inchi_key":"PVNIIMVLHYAWGP-UHFFFAOYSA-N","target":"HCAR2; HCAR3","MOA":"Vitamin B; NAD precursor with lipid lowering effects","is_touchstone":0,"pubchem_cid":"938","NameAliasMer":"niacin","MOAclue":"NAD precursor with lipid lowering effects; Vitamin B","mergeMOA":"Vitamin B; NAD precursor with lipid lowering effects","t_gn_sym":"ACHE; DGAT2; HCAR1; HCAR2; HCAR3; NNMT; PTGDR; QPRT","mergeTargets":"HCAR2; HCAR3; ACHE; DGAT2; HCAR1; NNMT; PTGDR; QPRT","Ntar":8,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Acyl chain remodeling of DAG and TAG; Anti-inflammatory response favouring Leishmania parasite infection; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Hydroxycarboxylic acid-binding receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of amino acids and derivatives; Metabolism of ingested SeMet, Sec, MeSec into H2Se; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Methylation; Neuronal System; Neurotransmitter clearance; Nicotinamide salvaging; Nicotinate metabolism; Peptide hormone metabolism; Phase II - Conjugation of compounds; Phospholipid metabolism; Prostanoid ligand receptors; Selenoamino acid metabolism; Signal Transduction; Signaling by GPCR; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses; Triglyceride biosynthesis; Triglyceride metabolism"}
{"pert_id":"BRD-K61993165","pert_iname":"niacin","canonical_smiles":"OC(=O)c1cccnc1SCCc2ccccc2","inchi_key":"UZERZZRWECLIKE-UHFFFAOYSA-N","target":"HCAR2; HCAR3","MOA":"Vitamin B; NAD precursor with lipid lowering effects","is_touchstone":0,"pubchem_cid":"938","NameAliasMer":"niacin","MOAclue":"NAD precursor with lipid lowering effects; Vitamin B","mergeMOA":"Vitamin B; NAD precursor with lipid lowering effects","t_gn_sym":"ACHE; DGAT2; HCAR1; HCAR2; HCAR3; NNMT; PTGDR; QPRT","mergeTargets":"HCAR2; HCAR3; ACHE; DGAT2; HCAR1; NNMT; PTGDR; QPRT","Ntar":8,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Acyl chain remodeling of DAG and TAG; Anti-inflammatory response favouring Leishmania parasite infection; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Hydroxycarboxylic acid-binding receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of amino acids and derivatives; Metabolism of ingested SeMet, Sec, MeSec into H2Se; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Methylation; Neuronal System; Neurotransmitter clearance; Nicotinamide salvaging; Nicotinate metabolism; Peptide hormone metabolism; Phase II - Conjugation of compounds; Phospholipid metabolism; Prostanoid ligand receptors; Selenoamino acid metabolism; Signal Transduction; Signaling by GPCR; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses; Triglyceride biosynthesis; Triglyceride metabolism"}
{"pert_id":"BRD-K95785345","pert_iname":"thiamine","canonical_smiles":"Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N","inchi_key":"JZRWCGZRTZMZEH-UHFFFAOYSA-N","target":"SLC19A2","MOA":"Vitamin B","is_touchstone":0,"pubchem_cid":"6042","NameAliasMer":"thiamine","mergeMOA":"Vitamin B","t_gn_sym":"SLC19A2; SLC19A3; TPK1","mergeTargets":"SLC19A2; SLC19A3; TPK1","Ntar":3,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Vitamin B1 (thiamin) metabolism"}
{"pert_id":"BRD-A07932845","pert_iname":"metitepine","canonical_smiles":"CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1","inchi_key":"RLJFTICUTYVZDG-UHFFFAOYSA-N","target":"HTR5A; HTR6; HTR7","MOA":"Anti-HCVE2","is_touchstone":0,"pubchem_cid":"4106","chembl_id":"CHEMBL93240","molregno":154798,"PubChem_ID":4106,"pref_name":"METITEPINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-pine","usan_stem_definition":"tricyclic compounds","withdrawn_flag":0,"NameAliasMer":"metitepine","mergeMOA":"Anti-HCVE2","mergeTargets":"HTR5A; HTR6; HTR7","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-A79237180","pert_iname":"ascorbic-acid","canonical_smiles":"CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC(=O)C(=O)C1O","inchi_key":"CYJPUZLKFAUFHF-YIXKLDTESA-N","target":"SLC23A1","MOA":"Antioxidant","is_touchstone":0,"pubchem_cid":"5176753","NameAliasMer":"ascorbic-acid","MOAclue":"Antioxidant","mergeMOA":"Antioxidant","t_gn_sym":"AKR1B1","mergeTargets":"SLC23A1; AKR1B1","Ntar":2,"isLAD":false,"Target_pathway":"Fructose biosynthesis; Fructose metabolism; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Pregnenolone biosynthesis; Vitamin C (ascorbate) metabolism"}
{"pert_id":"BRD-A10386413","pert_iname":"ascorbic-acid","canonical_smiles":"OCC(O)C1OC(=O)C(=O)C1O","inchi_key":"KRGQEOSDQHTZMX-UHFFFAOYSA-N","target":"SLC23A1","MOA":"Antioxidant","is_touchstone":0,"pubchem_cid":"5176753","NameAliasMer":"ascorbic-acid","MOAclue":"Antioxidant","mergeMOA":"Antioxidant","t_gn_sym":"AKR1B1","mergeTargets":"SLC23A1; AKR1B1","Ntar":2,"isLAD":false,"Target_pathway":"Fructose biosynthesis; Fructose metabolism; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Pregnenolone biosynthesis; Vitamin C (ascorbate) metabolism"}
{"pert_id":"BRD-K02571615","pert_iname":"benfotiamine","canonical_smiles":"CC(N(Cc1cnc(C)nc1N)C=O)=C(CCOP(O)(O)=O)SC(=O)c1ccccc1","inchi_key":"BTNNPSLJPBRMLZ-UHFFFAOYSA-N","target":"AGER","MOA":"Antioxidant","is_touchstone":0,"pubchem_cid":"5282168","chembl_id":"CHEMBL1491875","molregno":915759,"PubChem_ID":5282168,"pref_name":"BENFOTIAMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"benfotiamine","mergeMOA":"Antioxidant","mergeTargets":"AGER","Ntar":1,"isLAD":false,"Target_pathway":"Advanced glycosylation endproduct receptor signaling; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Signaling by Interleukins; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-K20482099","pert_iname":"rutin","canonical_smiles":"C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O","inchi_key":"IKGXIBQEEMLURG-NVPNHPEKSA-N","target":"AKR1C3","MOA":"Antioxidant; Nitric oxide scavenger; Capillary stabilizing agent","is_touchstone":0,"pubchem_cid":"5293655","chembl_id":"CHEMBL32579","molregno":47335,"PubChem_ID":5293655,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"rutin","MOAclue":"Antioxidant; Capillary stabilizing agent; Nitric oxide scavenger","mergeMOA":"Antioxidant; Nitric oxide scavenger; Capillary stabilizing agent","t_gn_sym":"AKR1B1; AKR1C3; CBR1; F10","mergeTargets":"AKR1C3; AKR1B1; CBR1; F10","Ntar":4,"isLAD":true,"Target_pathway":"Arachidonic acid metabolism; Bile acid and bile salt metabolism; Common Pathway of Fibrin Clot Formation; Defective F9 variant does not activate FX; Defective cofactor function of FVIIIa variant; Defective factor IX causes hemophilia B; Defective factor IX causes thrombophilia; Defective factor VIII causes hemophilia A; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Extrinsic Pathway of Fibrin Clot Formation; Fatty acid metabolism; Formation of Fibrin Clot (Clotting Cascade); Fructose biosynthesis; Fructose metabolism; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Post-translational protein modification; Pregnenolone biosynthesis; RA biosynthesis pathway; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Visual phototransduction"}
{"pert_id":"BRD-A76747559","pert_iname":"rutin","canonical_smiles":"C[C@@H]1O[C@@H](OC[C@H]2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O","inchi_key":"IKGXIBQEEMLURG-KUKMIBIMSA-N","target":"AKR1C3","MOA":"Antioxidant; Nitric oxide scavenger; Capillary stabilizing agent","is_touchstone":0,"pubchem_cid":"5293655","chembl_id":"CHEMBL32579","molregno":47335,"PubChem_ID":5293655,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"rutin","MOAclue":"Antioxidant; Capillary stabilizing agent; Nitric oxide scavenger","mergeMOA":"Antioxidant; Nitric oxide scavenger; Capillary stabilizing agent","t_gn_sym":"AKR1B1; AKR1C3; CBR1; F10","mergeTargets":"AKR1C3; AKR1B1; CBR1; F10","Ntar":4,"isLAD":true,"Target_pathway":"Arachidonic acid metabolism; Bile acid and bile salt metabolism; Common Pathway of Fibrin Clot Formation; Defective F9 variant does not activate FX; Defective cofactor function of FVIIIa variant; Defective factor IX causes hemophilia B; Defective factor IX causes thrombophilia; Defective factor VIII causes hemophilia A; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Extrinsic Pathway of Fibrin Clot Formation; Fatty acid metabolism; Formation of Fibrin Clot (Clotting Cascade); Fructose biosynthesis; Fructose metabolism; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Post-translational protein modification; Pregnenolone biosynthesis; RA biosynthesis pathway; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Visual phototransduction"}
{"pert_id":"BRD-A34907681","pert_iname":"rutin","canonical_smiles":"CC1OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)C(O)C(O)C2O)C(O)C(O)C1O","inchi_key":"IKGXIBQEEMLURG-UHFFFAOYSA-N","target":"AKR1C3","MOA":"Antioxidant; Nitric oxide scavenger; Capillary stabilizing agent","is_touchstone":0,"pubchem_cid":"5293655","chembl_id":"CHEMBL32579","molregno":47335,"PubChem_ID":5293655,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"rutin","MOAclue":"Antioxidant; Capillary stabilizing agent; Nitric oxide scavenger","mergeMOA":"Antioxidant; Nitric oxide scavenger; Capillary stabilizing agent","t_gn_sym":"AKR1B1; AKR1C3; CBR1; F10","mergeTargets":"AKR1C3; AKR1B1; CBR1; F10","Ntar":4,"isLAD":true,"Target_pathway":"Arachidonic acid metabolism; Bile acid and bile salt metabolism; Common Pathway of Fibrin Clot Formation; Defective F9 variant does not activate FX; Defective cofactor function of FVIIIa variant; Defective factor IX causes hemophilia B; Defective factor IX causes thrombophilia; Defective factor VIII causes hemophilia A; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Extrinsic Pathway of Fibrin Clot Formation; Fatty acid metabolism; Formation of Fibrin Clot (Clotting Cascade); Fructose biosynthesis; Fructose metabolism; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Post-translational protein modification; Pregnenolone biosynthesis; RA biosynthesis pathway; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Visual phototransduction"}
{"pert_id":"BRD-K24656285","pert_iname":"farnesol","canonical_smiles":"CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C","inchi_key":"CRDAMVZIKSXKFV-YFVJMOTDSA-N","target":"MAOB","MOA":"FXR agonist; PPAR receptor agonist; NFkB pathway activator; Monoamine oxidase B inhibitor","is_touchstone":1,"pubchem_cid":"445070","chembl_id":"CHEMBL25308","molregno":33134,"PubChem_ID":445070,"pref_name":"FARNESOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"farnesol","MOAclue":"FXR agonist; Monoamine oxidase inhibitor; NFkB pathway activator; PPAR receptor agonist","mergeMOA":"FXR agonist; PPAR receptor agonist; NFkB pathway activator; Monoamine oxidase B inhibitor; Monoamine oxidase inhibitor","t_gn_sym":"MAOB; MVK; NR1H4","mergeTargets":"MAOB; MVK; NR1H4","Ntar":3,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Amine Oxidase reactions; Bile acid and bile salt metabolism; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}
{"pert_id":"BRD-K34170797","pert_iname":"fexaramine","canonical_smiles":"COC(=O)C=Cc1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)C4CCCCC4","inchi_key":"VLQTUNDJHLEFEQ-UHFFFAOYSA-N","target":"NR1H4","MOA":"FXR agonist","is_touchstone":1,"pubchem_cid":"5326713","chembl_id":"CHEMBL192966","molregno":319274,"PubChem_ID":5326713,"DrugBank_ID":"DB02545","pref_name":"FEXARAMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fexaramine","MOAclue":"FXR agonist","mergeMOA":"FXR agonist","t_gn_sym":"NR1H4","mergeTargets":"NR1H4","Ntar":1,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Biological oxidations; Cytochrome P450 - arranged by substrate type; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}
{"pert_id":"BRD-K88186167","pert_iname":"GW-4064","canonical_smiles":"CC(C)c1onc(c1COc1ccc(C=Cc2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl","inchi_key":"BYTNEISLBIENSA-MDZDMXLPSA-N","target":"NR1H4","MOA":"FXR agonist","is_touchstone":1,"pubchem_cid":"9893571","chembl_id":"CHEMBL318457","molregno":165078,"PubChem_ID":9893571,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GW-4064","MOAclue":"FXR agonist","mergeMOA":"FXR agonist","t_gn_sym":"NR1H4","mergeTargets":"NR1H4","Ntar":1,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Biological oxidations; Cytochrome P450 - arranged by substrate type; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}
{"pert_id":"BRD-K64245000","pert_iname":"GW-4064","canonical_smiles":"CC(C)c1onc(c1COc2ccc(C=Cc3cccc(c3)C(=O)O)c(Cl)c2)c4c(Cl)cccc4Cl","inchi_key":"BYTNEISLBIENSA-UHFFFAOYSA-N","target":"NR1H4","MOA":"FXR agonist","is_touchstone":1,"pubchem_cid":"9893571","chembl_id":"CHEMBL318457","molregno":165078,"PubChem_ID":9893571,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GW-4064","MOAclue":"FXR agonist","mergeMOA":"FXR agonist","t_gn_sym":"NR1H4","mergeTargets":"NR1H4","Ntar":1,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Biological oxidations; Cytochrome P450 - arranged by substrate type; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}
{"pert_id":"BRD-K67097529","pert_iname":"SR-12813","canonical_smiles":"CCOP(=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC","inchi_key":"YQLJDECYQDRSBI-UHFFFAOYSA-N","target":"NR1I2","MOA":"FXR agonist","is_touchstone":0,"pubchem_cid":"446313","chembl_id":"CHEMBL458767","molregno":466025,"PubChem_ID":446313,"DrugBank_ID":"DB04466","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SR-12813","mergeMOA":"FXR agonist","mergeTargets":"NR1I2","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-K54640016","pert_iname":"WAY-362450","canonical_smiles":"CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)c(F)c1","inchi_key":"INASOKQDNHHMRE-UHFFFAOYSA-N","target":"NR1H4","MOA":"FXR agonist","NameAliasMer":"WAY-362450","mergeMOA":"FXR agonist","t_gn_sym":"NR1H4","mergeTargets":"NR1H4","Ntar":1,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Biological oxidations; Cytochrome P450 - arranged by substrate type; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}
{"pert_id":"BRD-K51302260","pert_iname":"KU-C103871","canonical_smiles":"Fc1ccc2sn(-c3ccccc3Cl)c(=O)c2c1","inchi_key":"LULUFYSNKNUYNX-UHFFFAOYSA-N","target":"SMAD3","MOA":"GSP agonist","is_touchstone":1,"pubchem_cid":"44543525","chembl_id":"CHEMBL1699039","molregno":1079770,"PubChem_ID":44543525,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KU-C103871","MOAclue":"GSP agonist","mergeMOA":"GSP agonist","t_gn_sym":"SMAD3","mergeTargets":"SMAD3","Ntar":1,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Downregulation of TGF-beta receptor signaling; FOXO-mediated transcription; FOXO-mediated transcription of cell cycle genes; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-1 family signaling; Interleukin-37 signaling; Loss of Function of SMAD2/3 in Cancer; Loss of Function of SMAD4 in Cancer; Loss of Function of TGFBR1 in Cancer; Metabolism of proteins; NOTCH4 Intracellular Domain Regulates Transcription; Post-translational protein modification; RNA Polymerase II Transcription; RUNX3 regulates BCL2L11 (BIM) transcription; RUNX3 regulates CDKN1A transcription; SMAD2/3 MH2 Domain Mutants in Cancer; SMAD2/3 Phosphorylation Motif Mutants in Cancer; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; SMAD4 MH2 Domain Mutants in Cancer; Signal Transduction; Signaling by Activin; Signaling by Interleukins; Signaling by NODAL; Signaling by NOTCH; Signaling by NOTCH4; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; TGF-beta receptor signaling activates SMADs; TGFBR1 KD Mutants in Cancer; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX3; Ub-specific processing proteases"}
{"pert_id":"BRD-K61480498","pert_iname":"epoxycholesterol","canonical_smiles":"C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"OSENKJZWYQXHBN-XVYZBDJZSA-N","target":"NR1H3; NR1H2","MOA":"LXR agonist","is_touchstone":1,"pubchem_cid":"3247059","chembl_id":"CHEMBL434302","molregno":286965,"PubChem_ID":3247059,"pref_name":"24(S),25-EPOXYCHOLESTEROL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"epoxycholesterol","MOAclue":"LXR agonist","mergeMOA":"LXR agonist","t_gn_sym":"NR1H2; NR1H3","mergeTargets":"NR1H3; NR1H2","Ntar":2,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; PPARA activates gene expression; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Transport of small molecules; VLDLR internalisation and degradation"}
{"pert_id":"BRD-K33818169","pert_iname":"GW-3965","canonical_smiles":"OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1","inchi_key":"NAXSRXHZFIBFMI-UHFFFAOYSA-N","target":"NR1H3; NR1H2","MOA":"LXR agonist; ABC transporter expression enhancer","is_touchstone":1,"pubchem_cid":"447905","NameAliasMer":"GW-3965","MOAclue":"LXR agonist; ABC transporter expression enhancer","mergeMOA":"LXR agonist; ABC transporter expression enhancer","t_gn_sym":"ABCA1; NR1H2; NR1H3","mergeTargets":"NR1H3; NR1H2; ABCA1","Ntar":3,"isLAD":false,"Target_pathway":"ABC transporter disorders; Defective ABCA1 causes TGD; Disease; Disorders of transmembrane transporters; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; Metabolism; Metabolism of lipids; Metabolism of proteins; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; PPARA activates gene expression; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Transport of small molecules; VLDLR internalisation and degradation"}
{"pert_id":"BRD-K23383398","pert_iname":"T-0901317","canonical_smiles":"OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F","inchi_key":"SGIWFELWJPNFDH-UHFFFAOYSA-N","target":"NR1H3; NR1H2","MOA":"LXR agonist; ROR inverse agonist; ABC transporter expression enhancer","is_touchstone":1,"pubchem_cid":"447912","chembl_id":"CHEMBL62136","molregno":92776,"PubChem_ID":447912,"DrugBank_ID":"DB07080","pref_name":"T091317","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"T-0901317","MOAclue":"LXR agonist; ABC transporter expression enhancer; ROR inverse agonist","mergeMOA":"LXR agonist; ROR inverse agonist; ABC transporter expression enhancer","t_gn_sym":"ABCA1; NCOA1; NCOA2; NR1H2; NR1H3; NR1I2; RORA; RORC; RXRB","mergeTargets":"NR1H3; NR1H2; ABCA1; NCOA1; NCOA2; NR1I2; RORA; RORC; RXRB","Ntar":9,"isLAD":false,"Target_pathway":"ABC transporter disorders; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Defective ABCA1 causes TGD; Developmental Biology; Disease; Disorders of transmembrane transporters; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HATs acetylate histones; HDL assembly; Heme signaling; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RORA activates gene expression; RUNX3 Regulates Immune Response and Cell Migration; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; VLDLR internalisation and degradation"}
{"pert_id":"BRD-K81548480","pert_iname":"AC-264613","canonical_smiles":"CC(=N/NC(=O)[C@H]1[C@@H](CNC1=O)c1ccccc1)c1cccc(Br)c1","inchi_key":"RQKXQCSEZPQBNZ-QSBCOWLBSA-N","target":"F2RL1","MOA":"PAR agonist","NameAliasMer":"AC-264613","mergeMOA":"PAR agonist","mergeTargets":"F2RL1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K26657438","pert_iname":"imiquimod","canonical_smiles":"CC(C)Cn1cnc2c(N)nc3ccccc3c12","inchi_key":"DOUYETYNHWVLEO-UHFFFAOYSA-N","target":"TLR7; TLR8","MOA":"TLR agonist; Interferon inducer","is_touchstone":1,"pubchem_cid":"57469","chembl_id":"CHEMBL1282","molregno":250908,"PubChem_ID":57469,"DrugBank_ID":"DB00724","pref_name":"IMIQUIMOD","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1991,"availability_type":1,"usan_stem":"-imod","usan_stem_definition":"immunomodulators","indication_class":"Immunomodulator","withdrawn_flag":0,"mechanism_of_action":"Toll-like receptor 7 agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"imiquimod","MOAclue":"TLR agonist; Interferon inducer","mergeMOA":"TLR agonist; Interferon inducer; Toll-like receptor 7 agonist","t_gn_sym":"IFNA5; IFNA6; IFNA8; IL6; IL8; MX1; TLR7; TLR8; TNF","mergeTargets":"TLR7; TLR8; IFNA5; IFNA6; IFNA8; IL6; IL8; MX1; TNF","Ntar":9,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ATF4 activates genes in response to endoplasmic reticulum  stress; Anti-inflammatory response favouring Leishmania parasite infection; Antiviral mechanism by IFN-stimulated genes; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Developmental Biology; Disease; Factors involved in megakaryocyte development and platelet production; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; ISG15 antiviral mechanism; Immune System; Infectious disease; Innate Immune System; Interferon Signaling; Interferon alpha/beta signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Leishmania infection; Leishmania parasite growth and survival; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism of proteins; MyD88 dependent cascade initiated on endosome; PERK regulates gene expression; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; RAF-independent MAPK1/3 activation; RNA Polymerase II Transcription; Regulation of IFNA signaling; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TNFR1 signaling; SARS-CoV Infections; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated IRF7 activation; TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; Unfolded Protein Response (UPR)"}
{"pert_id":"BRD-A29437505","pert_iname":"RWJ-21757","canonical_smiles":"Nc1nc2n(C3OC(CO)C(O)C3O)c(=O)n(CC=C)c2c(=O)[nH]1","inchi_key":"VDCRFBBZFHHYGT-UHFFFAOYSA-N","target":"TLR7","MOA":"TLR agonist","is_touchstone":1,"pubchem_cid":"4684627","NameAliasMer":"RWJ-21757","MOAclue":"TLR agonist","mergeMOA":"TLR agonist","t_gn_sym":"TLR7","mergeTargets":"TLR7","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Immune System; Infectious disease; Innate Immune System; MyD88 dependent cascade initiated on endosome; Potential therapeutics for SARS; SARS-CoV Infections; TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR"}
{"pert_id":"BRD-K06902185","pert_iname":"minoxidil","canonical_smiles":"Nc1cc(nc(N)[n+]1[O-])N1CCCCC1","inchi_key":"ZFMITUMMTDLWHR-UHFFFAOYSA-N","target":"ABCC9; KCNJ8; KCNJ11","MOA":"Vasodilator; KATP activator; Potassium channel activator","is_touchstone":0,"pubchem_cid":"4201","chembl_id":"CHEMBL609587","molregno":591036,"PubChem_ID":4201,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"minoxidil","MOAclue":"KATP activator; KIR6 channel (KATP) activator; Vasodilator","mergeMOA":"Vasodilator; KATP activator; Potassium channel activator; KIR6 channel (KATP) activator","t_gn_sym":"ABCC9; KCNJ1; KCNJ10; KCNJ11; KCNJ8; REN","mergeTargets":"ABCC9; KCNJ8; KCNJ11; KCNJ1; KCNJ10; REN","Ntar":6,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Cardiac conduction; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Peptide hormone metabolism; Potassium Channels; Potassium transport channels; Regulation of insulin secretion; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K14888893","pert_iname":"minoxidil","canonical_smiles":"Nc1cc(nc(N)[n+]1[O-])N2CCCCC2","inchi_key":"ZFMITUMMTDLWHR-UHFFFAOYSA-N","target":"ABCC9; KCNJ8; KCNJ11","MOA":"Vasodilator; KATP activator; Potassium channel activator","is_touchstone":0,"pubchem_cid":"4201","chembl_id":"CHEMBL609587","molregno":591036,"PubChem_ID":4201,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"minoxidil","MOAclue":"KATP activator; KIR6 channel (KATP) activator; Vasodilator","mergeMOA":"Vasodilator; KATP activator; Potassium channel activator; KIR6 channel (KATP) activator","t_gn_sym":"ABCC9; KCNJ1; KCNJ10; KCNJ11; KCNJ8; REN","mergeTargets":"ABCC9; KCNJ8; KCNJ11; KCNJ1; KCNJ10; REN","Ntar":6,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Cardiac conduction; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Peptide hormone metabolism; Potassium Channels; Potassium transport channels; Regulation of insulin secretion; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K84925803","pert_iname":"T-5224","canonical_smiles":"OC(=O)CCc1cc(ccc1OCc1ccc2c(O)noc2c1)C(=O)c1ccc(OC2CCCC2)cc1O","inchi_key":"DALCQQSLNPLQFZ-UHFFFAOYSA-N","target":"JUN","MOA":"AP inhibitor","NameAliasMer":"T-5224","mergeMOA":"AP inhibitor","mergeTargets":"JUN","Ntar":1,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of the AP-1 family of transcription factors; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Developmental Biology; Disease; Diseases of programmed cell death; ESR-mediated signaling; Estrogen-dependent gene expression; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; Intracellular signaling by second messengers; Killing mechanisms; Leishmania infection; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK6/MAPK4 signaling; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neurodegenerative Diseases; Oxidative Stress Induced Senescence; PIP3 activates AKT signaling; PTEN Regulation; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by NOTCH; Signaling by Nuclear Receptors; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; WNT5:FZD7-mediated leishmania damping"}
{"pert_id":"BRD-K37456065","pert_iname":"VU-0365114-2","canonical_smiles":"FC(F)(F)Oc1ccc2N(Cc3ccc(cc3)-c3ccccc3)C(=O)C(=O)c2c1","inchi_key":"SPBGRXOPAXZSER-UHFFFAOYSA-N","target":"CHRM5","MOA":"M5 modulator","is_touchstone":1,"pubchem_cid":"45281794","chembl_id":"CHEMBL593506","molregno":591525,"PubChem_ID":45281794,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"VU-0365114-2","MOAclue":"M5 modulator","mergeMOA":"M5 modulator","t_gn_sym":"CHRM5","mergeTargets":"CHRM5","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K36927236","pert_iname":"glibenclamide","canonical_smiles":"COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3","inchi_key":"ZNNLBTZKUZBEKO-UHFFFAOYSA-N","target":"CFTR; KCNJ5; KCNJ8; KCNJ11; ABCC8","MOA":"Sulfonylurea; ATP channel blocker; Insulin secretagogue","is_touchstone":1,"pubchem_cid":"3488","chembl_id":"CHEMBL472","molregno":5582,"PubChem_ID":3488,"DrugBank_ID":"DB01016","pref_name":"GLYBURIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1984,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"availability_type":1,"indication_class":"Antidiabetic","withdrawn_flag":0,"mechanism_of_action":"Sulfonylurea receptor 1, Kir6.2 blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"glibenclamide","MOAclue":"Sulfonylurea","mergeMOA":"Sulfonylurea; ATP channel blocker; Insulin secretagogue; Sulfonylurea receptor 1, Kir6.2 blocker","t_gn_sym":"ABCA1; ABCB11; ABCC8; ABCC9; CFTR; CPT1A; CYP2C9; IRS1; KCNJ1; KCNJ11; KCNJ5; KCNJ8; SLCO2B1; TRPA1","mergeTargets":"CFTR; KCNJ5; KCNJ8; KCNJ11; ABCC8; ABCA1; ABCB11; ABCC9; CPT1A; CYP2C9; IRS1; KCNJ1; SLCO2B1; TRPA1","Ntar":14,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Activated NTRK3 signals through PI3K; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Aggrephagy; Arachidonic acid metabolism; Autophagy; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Carnitine metabolism; Chaperone Mediated Autophagy; Circadian Clock; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective ABCA1 causes TGD; Defective ABCB11 causes PFIC2 and BRIC2; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Defective CFTR causes cystic fibrosis; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Fatty acid metabolism; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Growth hormone receptor signaling; HCMV Early Events; HCMV Infection; HCMV Late Events; HDL assembly; Heme degradation; IGF1R signaling cascade; IRS activation; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Insulin receptor signalling cascade; Integration of energy metabolism; Interleukin-7 signaling; Intracellular signaling by second messengers; Inwardly rectifying K+ channels; Ion channel transport; Ion homeostasis; Late endosomal microautophagy; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Muscle contraction; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative regulation of the PI3K/AKT network; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Post-translational protein modification; Potassium Channels; Potassium transport channels; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; RORA activates gene expression; Recycling of bile acids and salts; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; SLC-mediated transmembrane transport; SOS-mediated signalling; Selective autophagy; Signal Transduction; Signal attenuation; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Leptin; Signaling by NTRK1 (TRKA); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Stimuli-sensing channels; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TRP channels; Transmission across Chemical Synapses; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Ub-specific processing proteases; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K12219985","pert_iname":"glipizide","canonical_smiles":"Cc1cnc(cn1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1","inchi_key":"ZJJXGWJIGJFDTL-UHFFFAOYSA-N","target":"KCNJ11; ABCC8","MOA":"Sulfonylurea","is_touchstone":1,"pubchem_cid":"3478","chembl_id":"CHEMBL1073","molregno":139286,"PubChem_ID":3478,"DrugBank_ID":"DB01067","pref_name":"GLIPIZIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1984,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1974,"availability_type":1,"usan_stem":"gli-","usan_stem_definition":"antihyperglycemics","indication_class":"Antidiabetic","withdrawn_flag":0,"mechanism_of_action":"Sulfonylurea receptor 1, Kir6.2 blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"glipizide","MOAclue":"Sulfonylurea","mergeMOA":"Sulfonylurea; Sulfonylurea receptor 1, Kir6.2 blocker","t_gn_sym":"ABCC8; CYP2C9; KCNJ10; KCNJ11; PPARG","mergeTargets":"KCNJ11; ABCC8; CYP2C9; KCNJ10; PPARG","Ntar":5,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Developmental Biology; Disease; Disorders of transmembrane transporters; Fatty acid metabolism; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Gene expression (Transcription); Generic Transcription Pathway; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Intracellular signaling by second messengers; Inwardly rectifying K+ channels; Ion homeostasis; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Phase I - Functionalization of compounds; Post-translational protein modification; Potassium Channels; Potassium transport channels; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K80396088","pert_iname":"gliquidone","canonical_smiles":"COc1ccc2c(c1)C(=O)N(CCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1)C(=O)C2(C)C","inchi_key":"LLJFMFZYVVLQKT-UHFFFAOYSA-N","target":"ABCC8","MOA":"Sulfonylurea","is_touchstone":1,"pubchem_cid":"91610","chembl_id":"CHEMBL383634","molregno":341224,"PubChem_ID":91610,"DrugBank_ID":"DB01251","pref_name":"GLIQUIDONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"gli-","usan_stem_definition":"antihyperglycemics","withdrawn_flag":0,"NameAliasMer":"gliquidone","MOAclue":"Sulfonylurea","mergeMOA":"Sulfonylurea","t_gn_sym":"ABCC8; KCNJ10; KCNJ11; KCNJ8","mergeTargets":"ABCC8; KCNJ10; KCNJ11; KCNJ8","Ntar":4,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Cardiac conduction; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Potassium transport channels; Regulation of insulin secretion; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K34092021","pert_iname":"arvanil","canonical_smiles":"CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCc1ccc(O)c(OC)c1","inchi_key":"QVLMCRFQGHWOPM-ZKWNWVNESA-N","target":"CNR1; TRPV1","MOA":"TRPV agonist","is_touchstone":1,"pubchem_cid":"6449767","chembl_id":"CHEMBL123254","molregno":203231,"PubChem_ID":6449767,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"arvanil","MOAclue":"TRPV agonist","mergeMOA":"TRPV agonist","t_gn_sym":"CNR1; TRPV1","mergeTargets":"CNR1; TRPV1","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Ion channel transport; Signal Transduction; Signaling by GPCR; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K16336526","pert_iname":"capsaicin","canonical_smiles":"COc1cc(CNC(=O)CCCC/C=CC(C)C)ccc1O","inchi_key":"YKPUWZUDDOIDPM-VURMDHGXSA-N","target":"TRPV1","MOA":"TRPV agonist","is_touchstone":1,"pubchem_cid":"1548942","chembl_id":"CHEMBL313971","molregno":141088,"PubChem_ID":1548942,"DrugBank_ID":"DB09120","pref_name":"ZUCAPSAICIN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1994,"indication_class":"Analgesic (topical)","withdrawn_flag":0,"NameAliasMer":"capsaicin","MOAclue":"TRPV agonist","mergeMOA":"TRPV agonist","t_gn_sym":"CFTR; ENOX2; FOS; NTRK1; PHB2; TRPV1","mergeTargets":"TRPV1; CFTR; ENOX2; FOS; NTRK1; PHB2","Ntar":6,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ARMS-mediated activation; Activation of TRKA receptors; Activation of the AP-1 family of transcription factors; Aggrephagy; Autophagy; Cargo recognition for clathrin-mediated endocytosis; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Defective CFTR causes cystic fibrosis; Deubiquitination; Disease; Disorders of transmembrane transporters; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Frs2-mediated activation; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; Late endosomal microautophagy; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Macroautophagy; Membrane Trafficking; Metabolism of proteins; Mitochondrial calcium ion transport; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-independant TRKA activation; NGF-stimulated transcription; Nuclear Events (kinase and transcription factor activation); Oxidative Stress Induced Senescence; PI3K/AKT activation; PLC-gamma1 signalling; Post-translational protein modification; Processing of SMDT1; Prolonged ERK activation events; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; RNA Polymerase II Transcription; Retrograde neurotrophin signalling; Selective autophagy; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; Stimuli-sensing channels; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; TRKA activation by NGF; TRP channels; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K50590187","pert_iname":"capsaicin","canonical_smiles":"COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O","inchi_key":"YKPUWZUDDOIDPM-SOFGYWHQSA-N","target":"TRPV1","MOA":"TRPV agonist","is_touchstone":1,"pubchem_cid":"1548942","chembl_id":"CHEMBL313971","molregno":141088,"PubChem_ID":1548942,"DrugBank_ID":"DB09120","pref_name":"ZUCAPSAICIN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1994,"indication_class":"Analgesic (topical)","withdrawn_flag":0,"NameAliasMer":"capsaicin","MOAclue":"TRPV agonist","mergeMOA":"TRPV agonist","t_gn_sym":"CFTR; ENOX2; FOS; NTRK1; PHB2; TRPV1","mergeTargets":"TRPV1; CFTR; ENOX2; FOS; NTRK1; PHB2","Ntar":6,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ARMS-mediated activation; Activation of TRKA receptors; Activation of the AP-1 family of transcription factors; Aggrephagy; Autophagy; Cargo recognition for clathrin-mediated endocytosis; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Defective CFTR causes cystic fibrosis; Deubiquitination; Disease; Disorders of transmembrane transporters; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Frs2-mediated activation; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; Late endosomal microautophagy; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Macroautophagy; Membrane Trafficking; Metabolism of proteins; Mitochondrial calcium ion transport; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-independant TRKA activation; NGF-stimulated transcription; Nuclear Events (kinase and transcription factor activation); Oxidative Stress Induced Senescence; PI3K/AKT activation; PLC-gamma1 signalling; Post-translational protein modification; Processing of SMDT1; Prolonged ERK activation events; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; RNA Polymerase II Transcription; Retrograde neurotrophin signalling; Selective autophagy; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; Stimuli-sensing channels; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; TRKA activation by NGF; TRP channels; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K44849676","pert_iname":"capsazepine","canonical_smiles":"Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc1ccc(Cl)cc1","inchi_key":"DRCMAZOSEIMCHM-UHFFFAOYSA-N","target":"TRPV1","MOA":"TRPV agonist","is_touchstone":1,"pubchem_cid":"2733484","chembl_id":"CHEMBL391997","molregno":408740,"PubChem_ID":2733484,"pref_name":"CAPSAZEPINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"capsazepine","MOAclue":"TRPV agonist","mergeMOA":"TRPV agonist","t_gn_sym":"TRPV1; TRPV4","mergeTargets":"TRPV1; TRPV4","Ntar":2,"isLAD":false,"Target_pathway":"Ion channel transport; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K32744045","pert_iname":"disulfiram","canonical_smiles":"CCN(CC)C(=S)SSC(=S)N(CC)CC","inchi_key":"AUZONCFQVSMFAP-UHFFFAOYSA-N","target":"ALDH2","MOA":"TRPV agonist; DNA methyltransferase inhibitor; Aldehyde dehydrogenase inhibitor","is_touchstone":1,"pubchem_cid":"3117","chembl_id":"CHEMBL964","molregno":94571,"PubChem_ID":3117,"DrugBank_ID":"DB00822","pref_name":"DISULFIRAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1951,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Alcohol Deterrent","withdrawn_flag":0,"mechanism_of_action":"Aldehyde dehydrogenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"disulfiram","MOAclue":"Aldehyde dehydrogenase inhibitor; TRPV agonist; DNA methyltransferase inhibitor","mergeMOA":"TRPV agonist; DNA methyltransferase inhibitor; Aldehyde dehydrogenase inhibitor","t_gn_sym":"ALDH1A1; ALDH1A2; ALDH2; ALDH5A1; ALDH7A1; CYP2E1; DBH; DNMT1; PAM; TRPA1","mergeTargets":"ALDH2; ALDH1A1; ALDH1A2; ALDH5A1; ALDH7A1; CYP2E1; DBH; DNMT1; PAM; TRPA1","Ntar":10,"isLAD":true,"Target_pathway":"Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Catecholamine biosynthesis; Choline catabolism; Cytochrome P450 - arranged by substrate type; DNA methylation; Defective pyroptosis; Degradation of GABA; Disease; Diseases of programmed cell death; Epigenetic regulation of gene expression; Ethanol oxidation; Fructose catabolism; Fructose metabolism; GABA synthesis, release, reuptake and degradation; Gene expression (Transcription); Ion channel transport; Lysine catabolism; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of proteins; Metabolism of serotonin; Negative epigenetic regulation of rRNA expression; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; NoRC negatively regulates rRNA expression; PRC2 methylates histones and DNA; Phase I - Functionalization of compounds; Post-translational protein modification; RA biosynthesis pathway; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Stimuli-sensing channels; TRP channels; Transmission across Chemical Synapses; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-A68631409","pert_iname":"evodiamine","canonical_smiles":"CN1C2N(CCc3c2[nH]c2ccccc32)C(=O)c2ccccc12","inchi_key":"TXDUTHBFYKGSAH-UHFFFAOYSA-N","target":"TRPV1","MOA":"TRPV agonist; ATPase inhibitor","is_touchstone":1,"pubchem_cid":"151289","chembl_id":"CHEMBL81925","molregno":136409,"PubChem_ID":151289,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"evodiamine","MOAclue":"ATPase inhibitor; TRPV agonist","mergeMOA":"TRPV agonist; ATPase inhibitor","t_gn_sym":"TRPV1","mergeTargets":"TRPV1","Ntar":1,"isLAD":false,"Target_pathway":"Ion channel transport; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K48869804","pert_iname":"icilin","canonical_smiles":"Oc1ccccc1N1CC=C(NC1=O)c1cccc(c1)[N+]([O-])=O","inchi_key":"RCEFMOGVOYEGJN-UHFFFAOYSA-N","target":"TRPM8; TRPA1","MOA":"TRPV agonist","is_touchstone":1,"pubchem_cid":"161930","chembl_id":"CHEMBL258405","molregno":426152,"PubChem_ID":161930,"pref_name":"ICILLIN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-cillin","usan_stem_definition":"penicillins","withdrawn_flag":0,"NameAliasMer":"icilin","MOAclue":"TRPV agonist","mergeMOA":"TRPV agonist","t_gn_sym":"TRPA1; TRPM8","mergeTargets":"TRPM8; TRPA1","Ntar":2,"isLAD":false,"Target_pathway":"Ion channel transport; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K86958018","pert_iname":"olvanil","canonical_smiles":"CCCCCCCCC=CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1","inchi_key":"OPZKBPQVWDSATI-UHFFFAOYSA-N","target":"CNR1; TRPV1","MOA":"TRPV agonist","is_touchstone":1,"pubchem_cid":"5808649","chembl_id":"CHEMBL80637","molregno":124644,"PubChem_ID":5808649,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"olvanil","MOAclue":"TRPV agonist","mergeMOA":"TRPV agonist","t_gn_sym":"CNR1; GPR119; TRPV1","mergeTargets":"CNR1; TRPV1; GPR119","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Incretin synthesis, secretion, and inactivation; Ion channel transport; Metabolism of proteins; Peptide hormone metabolism; Signal Transduction; Signaling by GPCR; Stimuli-sensing channels; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP); TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K27955832","pert_iname":"lomeguatrib","canonical_smiles":"Nc1nc(OCc2cc(Br)cs2)c2[nH]cnc2n1","inchi_key":"JUJPKFNFCWJBCX-UHFFFAOYSA-N","target":"MGMT","MOA":"AGT inhibitor","NameAliasMer":"lomeguatrib","mergeMOA":"AGT inhibitor","t_gn_sym":"MGMT","mergeTargets":"MGMT","Ntar":1,"isLAD":false,"Target_pathway":"DNA Damage Reversal; DNA Repair; MGMT-mediated DNA damage reversal"}
{"pert_id":"BRD-K11267252","pert_iname":"alectinib","canonical_smiles":"CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1","inchi_key":"KDGFLJKFZUIJMX-UHFFFAOYSA-N","target":"ALK","MOA":"ALK inhibitor","NameAliasMer":"alectinib","mergeMOA":"ALK inhibitor","t_gn_sym":"ALK","mergeTargets":"ALK","Ntar":1,"isLAD":false,"Target_pathway":"ALK mutants bind TKIs; ASP-3026- resistant ALK mutants; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of ALK mutants; NVP-TAE684-resistant ALK mutants; Nuclear events stimulated by ALK signaling in cancer; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by Receptor Tyrosine Kinases; alectinib resistant ALK mutants; brigatinib-resistant ALK mutants; ceritinib-resistant ALK mutants; crizotinib-resistant ALK mutants; lorlatinib-resistant ALK mutants"}
{"pert_id":"BRD-K72827473","pert_iname":"CEP-37440","canonical_smiles":"CNC(=O)c1ccccc1Nc1nc(Nc2ccc3C[C@H](CCCc3c2OC)N2CCN(CCO)CC2)ncc1Cl","inchi_key":"BCSHRERPHLTPEE-NRFANRHFSA-N","target":"ALK","MOA":"ALK inhibitor","NameAliasMer":"CEP-37440","mergeMOA":"ALK inhibitor","mergeTargets":"ALK","Ntar":1,"isLAD":false,"Target_pathway":"ALK mutants bind TKIs; ASP-3026- resistant ALK mutants; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of ALK mutants; NVP-TAE684-resistant ALK mutants; Nuclear events stimulated by ALK signaling in cancer; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by Receptor Tyrosine Kinases; alectinib resistant ALK mutants; brigatinib-resistant ALK mutants; ceritinib-resistant ALK mutants; crizotinib-resistant ALK mutants; lorlatinib-resistant ALK mutants"}
{"pert_id":"BRD-K22149900","pert_iname":"ceritinib","canonical_smiles":"CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1","inchi_key":"VERWOWGGCGHDQE-UHFFFAOYSA-N","target":"ALK","MOA":"ALK inhibitor","NameAliasMer":"ceritinib","mergeMOA":"ALK inhibitor","t_gn_sym":"ALK","mergeTargets":"ALK","Ntar":1,"isLAD":false,"Target_pathway":"ALK mutants bind TKIs; ASP-3026- resistant ALK mutants; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of ALK mutants; NVP-TAE684-resistant ALK mutants; Nuclear events stimulated by ALK signaling in cancer; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by Receptor Tyrosine Kinases; alectinib resistant ALK mutants; brigatinib-resistant ALK mutants; ceritinib-resistant ALK mutants; crizotinib-resistant ALK mutants; lorlatinib-resistant ALK mutants"}
{"pert_id":"BRD-K78431006","pert_iname":"crizotinib","canonical_smiles":"C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl","inchi_key":"KTEIFNKAUNYNJU-GFCCVEGCSA-N","target":"ALK; MET","MOA":"ALK inhibitor","is_touchstone":1,"pubchem_cid":"11626560","chembl_id":"CHEMBL601719","molregno":602271,"PubChem_ID":11626560,"DrugBank_ID":"DB08865","pref_name":"CRIZOTINIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2011,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2009,"availability_type":1,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"ALK tyrosine kinase receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"crizotinib","MOAclue":"ALK inhibitor","mergeMOA":"ALK inhibitor; ALK tyrosine kinase receptor inhibitor","t_gn_sym":"ALK; AXL; CYP2B6; CYP3A5; EPHA2; EPHA6; EPHB6; IRAK1; IRAK3; LTK; MAP3K2; MAP4K1; MAP4K2; MAP4K3; MAP4K5; MERTK; MET; MST1R; NTRK2; NTRK3; NUDT1; PLK4; ROS1; SLK; STK10; TEK; TIE1","mergeTargets":"ALK; MET; AXL; CYP2B6; CYP3A5; EPHA2; EPHA6; EPHB6; IRAK1; IRAK3; LTK; MAP3K2; MAP4K1; MAP4K2; MAP4K3; MAP4K5; MERTK; MST1R; NTRK2; NTRK3; NUDT1; PLK4; ROS1; SLK; STK10; TEK; TIE1","Ntar":27,"isLAD":false,"Target_pathway":"ALK mutants bind TKIs; ASP-3026- resistant ALK mutants; AURKA Activation by TPX2; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activated NTRK3 signals through PI3K; Activated NTRK3 signals through PLCG1; Activated NTRK3 signals through RAS; Activation of TRKA receptors; Aflatoxin activation and detoxification; Anchoring of the basal body to the plasma membrane; Axon guidance; BDNF activates NTRK2 (TRKB) signaling; Biological oxidations; CYP2E1 reactions; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Centrosome maturation; Cilium Assembly; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Death Receptor Signalling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of ALK mutants; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; Ephrin signaling; Fatty acids; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; Immune System; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Listeria monocytogenes entry into host cells; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Metabolism; Metabolism of nucleotides; Mitotic G2-G2/M phases; Mitotic Prometaphase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; NGF-independant TRKA activation; NOD1/2 Signaling Pathway; NTF3 activates NTRK2 (TRKB) signaling; NTF3 activates NTRK3 signaling; NTF4 activates NTRK2 (TRKB) signaling; NTRK2 activates RAC1; NTRK3 as a dependence receptor; NVP-TAE684-resistant ALK mutants; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neutrophil degranulation; Nuclear events stimulated by ALK signaling in cancer; Nucleobase catabolism; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Phosphate bond hydrolysis by NUDT proteins; Protein-protein interactions at synapses; Purine catabolism; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RHO GTPase cycle; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOG GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; Receptor-type tyrosine-protein phosphatases; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by Interleukins; Signaling by MET; Signaling by MST1; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Tie2 Signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; VEGFA-VEGFR2 Pathway; Xenobiotics; activated TAK1 mediates p38 MAPK activation; alectinib resistant ALK mutants; brigatinib-resistant ALK mutants; ceritinib-resistant ALK mutants; crizotinib-resistant ALK mutants; lorlatinib-resistant ALK mutants; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K50140147","pert_iname":"NVP-TAE684","canonical_smiles":"COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1","inchi_key":"QQWUGDVOUVUTOY-UHFFFAOYSA-N","target":"ALK","MOA":"ALK inhibitor","is_touchstone":1,"pubchem_cid":"16038120","chembl_id":"CHEMBL509032","molregno":447450,"PubChem_ID":16038120,"pref_name":"TAE-684","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NVP-TAE684","MOAclue":"ALK inhibitor","mergeMOA":"ALK inhibitor","t_gn_sym":"ACVR1; ACVRL1; ADCK4; ALK; AURKC; AXL; BMPR1B; BTK; CAMK4; CAMKK1; CAMKK2; CHEK2; CLK1; CLK2; DCLK1; DCLK2; DCLK3; DSTYK; EPHA1; FER; FES; GAK; INSR; INSRR; IRAK1; IRAK4; ITK; LRRK2; LTK; MAP3K12; MAP3K13; MAP4K3; MAPK10; MAPK7; MARK1; MARK2; MARK3; MARK4; MERTK; MKNK2; MYO3A; MYO3B; NUAK1; NUAK2; OXSR1; PAK3; PHKG1; PHKG2; PLK1; PLK4; PRKAA1; PRKAA2; PRKD1; PRKD3; PTK2; PTK2B; PTK6; ROCK1; ROS1; RPS6KA2; RPS6KA3; RPS6KA6; SBK1; SBK3; SIK1; SIK2; SLK; STK10; STK32A; STK32B; STK32C; STK33; TAOK1; TAOK3; TEK; TIE1; TNK1; TNK2; TSSK1B; TTK; TYK2; ULK1; ULK2; ULK3; YES1","mergeTargets":"ALK; ACVR1; ACVRL1; ADCK4; AURKC; AXL; BMPR1B; BTK; CAMK4; CAMKK1; CAMKK2; CHEK2; CLK1; CLK2; DCLK1; DCLK2; DCLK3; DSTYK; EPHA1; FER; FES; GAK; INSR; INSRR; IRAK1; IRAK4; ITK; LRRK2; LTK; MAP3K12; MAP3K13; MAP4K3; MAPK10; MAPK7; MARK1; MARK2; MARK3; MARK4; MERTK; MKNK2; MYO3A; MYO3B; NUAK1; NUAK2; OXSR1; PAK3; PHKG1; PHKG2; PLK1; PLK4; PRKAA1; PRKAA2; PRKD1; PRKD3; PTK2; PTK2B; PTK6; ROCK1; ROS1; RPS6KA2; RPS6KA3; RPS6KA6; SBK1; SBK3; SIK1; SIK2; SLK; STK10; STK32A; STK32B; STK32C; STK33; TAOK1; TAOK3; TEK; TIE1; TNK1; TNK2; TSSK1B; TTK; TYK2; ULK1; ULK2; ULK3; YES1","Ntar":85,"isLAD":false,"Target_pathway":"ALK mutants bind TKIs; AMPK inhibits chREBP transcriptional activation activity; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; ASP-3026- resistant ALK mutants; AURKA Activation by TPX2; Activation of AMPK downstream of NMDARs; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of NMDA receptors and postsynaptic events; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of RAC1; Activation of RAC1 downstream of NMDARs; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Autophagy; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent Vav1 pathway; CDC42 GTPase cycle; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Ca-dependent events; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Carnitine metabolism; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Cilium Assembly; Circadian Clock; Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Condensation of Prophase Chromosomes; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Death Receptor Signalling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Drug resistance of ALK mutants; EML4 and NUDC in mitotic spindle formation; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ER-Phagosome pathway; ERBB2 Activates PTK6 Signaling; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Ephrin signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; G-protein mediated events; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GPCR downstream signalling; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Golgi Associated Vesicle Biogenesis; Golgi Cisternae Pericentriolar Stack Reorganization; Hedgehog 'on' state; Hemostasis; IL-6-type cytokine receptor ligand interactions; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IRAK4 deficiency (TLR2/4); IRAK4 deficiency (TLR5); IRS activation; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Innate Immune System; Insulin receptor recycling; Insulin receptor signalling cascade; Integration of energy metabolism; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Lipophagy; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MET activates PTK2 signaling; MET promotes cell motility; MTOR signalling; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Mitochondrial biogenesis; Mitophagy; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Metaphase/Anaphase Transition; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Mitotic Telophase/Cytokinesis; MyD88 cascade initiated on plasma membrane; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; NVP-TAE684-resistant ALK mutants; Negative regulation of MAPK pathway; Negative regulation of NMDA receptor-mediated neuronal transmission; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear events stimulated by ALK signaling in cancer; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; Other interleukin signaling; Oxidative Stress Induced Senescence; PECAM1 interactions; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTK6 Activates STAT3; PTK6 Down-Regulation; PTK6 Expression; PTK6 Regulates Cell Cycle; PTK6 Regulates Proteins Involved in RNA Processing; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Pervasive developmental disorders; Phosphorylation of Emi1; Phosphorylation of the APC/C; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Polo-like kinase mediated events; Post NMDA receptor activation events; Potential therapeutics for SARS; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate ROCKs; RHO GTPases Activate WASPs and WAVEs; RHO GTPases activate PAKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RHOJ GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; RND3 GTPase cycle; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Rab regulation of trafficking; Receptor Mediated Mitophagy; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Recycling pathway of L1; Regulation of APC/C activators between G1/S and early anaphase; Regulation of IFNA signaling; Regulation of KIT signaling; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of actin dynamics for phagocytic cup formation; Regulation of mitotic cell cycle; Regulation of signaling by CBL; Resolution of Sister Chromatid Cohesion; S Phase; SARS-CoV Infections; SCF(Skp2)-mediated degradation of p27/p21; SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion; Selective autophagy; Sema3A PAK dependent Axon repulsion; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Separation of Sister Chromatids; Signal Transduction; Signal attenuation; Signal regulatory protein family interactions; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BMP; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by ERBB2; Signaling by GPCR; Signaling by Hedgehog; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by TGFB family members; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERK5; Sphingolipid de novo biosynthesis; Sphingolipid metabolism; Stabilization of p53; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TBC/RABGAPs; TCR signaling; TP53 Regulates Metabolic Genes; TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The role of GTSE1 in G2/M progression after G2 checkpoint; Tie2 Signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX2; Transcriptional regulation of pluripotent stem cells; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; activated TAK1 mediates p38 MAPK activation; alectinib resistant ALK mutants; brigatinib-resistant ALK mutants; ceritinib-resistant ALK mutants; crizotinib-resistant ALK mutants; lorlatinib-resistant ALK mutants; p130Cas linkage to MAPK signaling for integrins; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K40109029","pert_iname":"SB-505124","canonical_smiles":"Cc1cccc(n1)-c1[nH]c(nc1-c1ccc2OCOc2c1)C(C)(C)C","inchi_key":"WGZOTBUYUFBEPZ-UHFFFAOYSA-N","target":"TGFBR1","MOA":"ALK inhibitor","NameAliasMer":"SB-505124","mergeMOA":"ALK inhibitor","t_gn_sym":"ACVR1B; TGFBR1","mergeTargets":"TGFBR1; ACVR1B","Ntar":2,"isLAD":false,"Target_pathway":"Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of TGF-beta receptor signaling; Loss of Function of SMAD2/3 in Cancer; Loss of Function of TGFBR1 in Cancer; Loss of Function of TGFBR2 in Cancer; Metabolism of proteins; Post-translational protein modification; Regulation of signaling by NODAL; SMAD2/3 Phosphorylation Motif Mutants in Cancer; Signal Transduction; Signaling by Activin; Signaling by NODAL; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 KD Mutants in Cancer; TGFBR1 LBD Mutants in Cancer; TGFBR2 Kinase Domain Mutants in Cancer; UCH proteinases; Ub-specific processing proteases"}
{"pert_id":"BRD-K07103434","pert_iname":"pyrvinium-pamoate","canonical_smiles":"CN(C)c1ccc2[n+](C)c(CCc3cc(C)n(c3C)-c3ccccc3)ccc2c1","inchi_key":"JSZNAPGSRFTCQR-UHFFFAOYSA-N","target":"AR","MOA":"Akt inhibitor; Androgen receptor antagonist","is_touchstone":1,"pubchem_cid":"73707397","NameAliasMer":"pyrvinium-pamoate","MOAclue":"AKT inhibitor","mergeMOA":"Akt inhibitor; Androgen receptor antagonist; AKT inhibitor","t_gn_sym":"AR","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-M86331534","pert_iname":"pyrvinium-pamoate","canonical_smiles":"CN(C)c1ccc2[n+](C)c(CCc3cc(C)n(c3C)-c3ccccc3)ccc2c1","inchi_key":"JSZNAPGSRFTCQR-UHFFFAOYSA-N","target":"AR","MOA":"Akt inhibitor; Androgen receptor antagonist","is_touchstone":1,"pubchem_cid":"73707397","NameAliasMer":"pyrvinium-pamoate","MOAclue":"AKT inhibitor","mergeMOA":"Akt inhibitor; Androgen receptor antagonist; AKT inhibitor","t_gn_sym":"AR","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K70792160","pert_iname":"10-DEBC","canonical_smiles":"CCN(CC)CCCCN1c2ccccc2Oc2ccc(Cl)cc12","inchi_key":"GYBXAGDWMCJZJK-UHFFFAOYSA-N","target":"PIM1","MOA":"Akt inhibitor","is_touchstone":0,"pubchem_cid":"10521421","chembl_id":"CHEMBL1398474","molregno":822358,"PubChem_ID":10521421,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"10-DEBC","mergeMOA":"Akt inhibitor","mergeTargets":"PIM1","Ntar":1,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; FLT3 signaling in disease; Immune System; Interleukin-4 and Interleukin-13 signaling; STAT5 activation downstream of FLT3 ITD mutants; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by Interleukins"}
{"pert_id":"BRD-K32584078","pert_iname":"BML-257","canonical_smiles":"OC(=O)c1ccc2nc(c3ccccc3)c(nc2c1)c4ccccc4","inchi_key":"LFWGZXMTCUOPFI-UHFFFAOYSA-N","target":"AKT1","MOA":"Akt inhibitor; HCV inhibitor","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"BML-257","MOAclue":"AKT inhibitor; HCV inhibitor","mergeMOA":"Akt inhibitor; HCV inhibitor; AKT inhibitor","t_gn_sym":"AKT1","mergeTargets":"AKT1","Ntar":1,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Apoptosis; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 Signaling; FOXO-mediated transcription; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; S Phase; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation"}
{"pert_id":"BRD-K71480163","pert_iname":"GDC-0068","canonical_smiles":"CC(C)NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2[C@@H](O)C[C@@H](C)c12)c1ccc(Cl)cc1","inchi_key":"GRZXWCHAXNAUHY-AHRSYUTCSA-N","target":"AKT3; AKT1; AKT2","MOA":"Akt inhibitor","NameAliasMer":"GDC-0068","mergeMOA":"Akt inhibitor","mergeTargets":"AKT3; AKT1; AKT2","Ntar":3,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of AKT2; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Apoptosis; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 Signaling; FOXO-mediated transcription; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inhibition of TSC complex formation by PKB; Insulin receptor signalling cascade; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; PDE3B signalling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKB-mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; S Phase; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation"}
{"pert_id":"BRD-K25325018","pert_iname":"GSK-690693","canonical_smiles":"CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N","inchi_key":"KGPGFQWBCSZGEL-ZDUSSCGKSA-N","target":"AKT3; AKT1; AKT2; PRKCQ","MOA":"Akt inhibitor","is_touchstone":0,"pubchem_cid":"16048642","chembl_id":"CHEMBL2140607","molregno":1412558,"PubChem_ID":16048642,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GSK-690693","mergeMOA":"Akt inhibitor","mergeTargets":"AKT3; AKT1; AKT2; PRKCQ","Ntar":4,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of AKT2; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downstream TCR signaling; ESR-mediated signaling; Effects of PIP2 hydrolysis; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated NF-kB activation; FLT3 Signaling; FOXO-mediated transcription; Fc epsilon receptor (FCERI) signaling; G alpha (q) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Inhibition of TSC complex formation by PKB; Innate Immune System; Insulin receptor signalling cascade; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; PDE3B signalling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKB-mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RAF/MAP kinase cascade; RAS processing; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; S Phase; Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Metabolic Genes; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; eNOS activation"}
{"pert_id":"BRD-A87137733","pert_iname":"GSK-690693","canonical_smiles":"CCn1c(nc2c(ncc(OCC3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N","inchi_key":"KGPGFQWBCSZGEL-UHFFFAOYSA-N","target":"AKT3; AKT1; AKT2; PRKCQ","MOA":"Akt inhibitor","is_touchstone":0,"pubchem_cid":"16048642","chembl_id":"CHEMBL2140607","molregno":1412558,"PubChem_ID":16048642,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GSK-690693","mergeMOA":"Akt inhibitor","mergeTargets":"AKT3; AKT1; AKT2; PRKCQ","Ntar":4,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of AKT2; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downstream TCR signaling; ESR-mediated signaling; Effects of PIP2 hydrolysis; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated NF-kB activation; FLT3 Signaling; FOXO-mediated transcription; Fc epsilon receptor (FCERI) signaling; G alpha (q) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Inhibition of TSC complex formation by PKB; Innate Immune System; Insulin receptor signalling cascade; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; PDE3B signalling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKB-mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RAF/MAP kinase cascade; RAS processing; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; S Phase; Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Metabolic Genes; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; eNOS activation"}
{"pert_id":"BRD-K68065987","pert_iname":"MK-2206","canonical_smiles":"NC1(CCC1)c1ccc(cc1)-c1nc2ccn3c(n[nH]c3=O)c2cc1-c1ccccc1","inchi_key":"ULDXWLCXEDXJGE-UHFFFAOYSA-N","target":"AKT1","MOA":"Akt inhibitor","is_touchstone":1,"pubchem_cid":"24964624","chembl_id":"CHEMBL1079175","molregno":616367,"PubChem_ID":24964624,"pref_name":"MK-2206","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Serine/threonine-protein kinase AKT inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Allosteric AKT inhibitor.","NameAliasMer":"MK-2206","MOAclue":"AKT inhibitor","mergeMOA":"Akt inhibitor; AKT inhibitor; Serine/threonine-protein kinase AKT inhibitor","t_gn_sym":"AKT1; AKT2; AKT3","mergeTargets":"AKT1; AKT2; AKT3","Ntar":3,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of AKT2; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Apoptosis; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 Signaling; FOXO-mediated transcription; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inhibition of TSC complex formation by PKB; Insulin receptor signalling cascade; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; PDE3B signalling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKB-mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; S Phase; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation"}
{"pert_id":"BRD-K80431395","pert_iname":"triciribine","canonical_smiles":"Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23","inchi_key":"HOGVTUZUJGHKPL-HTVVRFAVSA-N","target":"AKT3; AKT1; AKT2","MOA":"Akt inhibitor","is_touchstone":0,"pubchem_cid":"16759157","chembl_id":"CHEMBL1314890","molregno":738774,"PubChem_ID":16759157,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"triciribine","MOAclue":"AKT inhibitor","mergeMOA":"Akt inhibitor; AKT inhibitor","t_gn_sym":"AKT1; AKT2; AKT3","mergeTargets":"AKT3; AKT1; AKT2","Ntar":3,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of AKT2; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Apoptosis; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 Signaling; FOXO-mediated transcription; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inhibition of TSC complex formation by PKB; Insulin receptor signalling cascade; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; PDE3B signalling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKB-mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; S Phase; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation"}
{"pert_id":"BRD-A11706664","pert_iname":"triciribine","canonical_smiles":"Cn1nc(N)c2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c3ncnc1c23","inchi_key":"HOGVTUZUJGHKPL-XVCUJNKASA-N","target":"AKT3; AKT1; AKT2","MOA":"Akt inhibitor","is_touchstone":0,"pubchem_cid":"16759157","chembl_id":"CHEMBL1314890","molregno":738774,"PubChem_ID":16759157,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"triciribine","MOAclue":"AKT inhibitor","mergeMOA":"Akt inhibitor; AKT inhibitor","t_gn_sym":"AKT1; AKT2; AKT3","mergeTargets":"AKT3; AKT1; AKT2","Ntar":3,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of AKT2; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Apoptosis; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 Signaling; FOXO-mediated transcription; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inhibition of TSC complex formation by PKB; Insulin receptor signalling cascade; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; PDE3B signalling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKB-mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; S Phase; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation"}
{"pert_id":"BRD-A42649439","pert_iname":"triciribine","canonical_smiles":"Cn1nc(N)c2cn(C3OC(CO)C(O)C3O)c4ncnc1c24","inchi_key":"HOGVTUZUJGHKPL-UHFFFAOYSA-N","target":"AKT3; AKT1; AKT2","MOA":"Akt inhibitor","is_touchstone":0,"pubchem_cid":"16759157","chembl_id":"CHEMBL1314890","molregno":738774,"PubChem_ID":16759157,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"triciribine","MOAclue":"AKT inhibitor","mergeMOA":"Akt inhibitor; AKT inhibitor","t_gn_sym":"AKT1; AKT2; AKT3","mergeTargets":"AKT3; AKT1; AKT2","Ntar":3,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of AKT2; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Apoptosis; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 Signaling; FOXO-mediated transcription; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inhibition of TSC complex formation by PKB; Insulin receptor signalling cascade; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; PDE3B signalling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKB-mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; S Phase; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation"}
{"pert_id":"BRD-K99300445","pert_iname":"antazoline","canonical_smiles":"C(N(Cc1ccccc1)c1ccccc1)C1=NCCN1","inchi_key":"REYFJDPCWQRWAA-UHFFFAOYSA-N","target":"HRH1","MOA":"Antihistamine","is_touchstone":0,"pubchem_cid":"17275","NameAliasMer":"antazoline","mergeMOA":"Antihistamine","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A22769835","pert_iname":"homochlorcyclizine","canonical_smiles":"CN1CCCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1","inchi_key":"WEUCDJCFJHYFRL-UHFFFAOYSA-N","target":"HRH1","MOA":"Antihistamine","is_touchstone":1,"pubchem_cid":"3627","chembl_id":"CHEMBL1515447","molregno":939331,"PubChem_ID":3627,"pref_name":"HOMOCHLORCYCLIZINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"homochlorcyclizine","MOAclue":"Antihistamine","mergeMOA":"Antihistamine","t_gn_sym":"HRH1","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A62428732","pert_iname":"hydroxyzine","canonical_smiles":"OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1","inchi_key":"ZQDWXGKKHFNSQK-UHFFFAOYSA-N","target":"HRH1","MOA":"Antihistamine","is_touchstone":0,"pubchem_cid":"71612","NameAliasMer":"hydroxyzine","mergeMOA":"Antihistamine","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K56301217","pert_iname":"ABT-737","canonical_smiles":"CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1","inchi_key":"HPLNQCPCUACXLM-PGUFJCEWSA-N","target":"BCL2; BCL2L1; BCL2L2","MOA":"BCL inhibitor","is_touchstone":1,"pubchem_cid":"11228183","chembl_id":"CHEMBL376408","molregno":366712,"PubChem_ID":11228183,"pref_name":"ABT 737","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"ABT-737","MOAclue":"BCL inhibitor","mergeMOA":"BCL inhibitor","t_gn_sym":"BAD; BCL2; BCL2L1; BCL2L2","mergeTargets":"BCL2; BCL2L1; BCL2L2; BAD","Ntar":4,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cell death signalling via NRAGE, NRIF and NADE; Constitutive Signaling by AKT1 E17K in Cancer; Cytokine Signaling in Immune system; Death Receptor Signalling; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 signaling in disease; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; NRAGE signals death through JNK; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Interleukins; Signaling by Nuclear Receptors; The NLRP1 inflammasome; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-A38913120","pert_iname":"BH3I-1","canonical_smiles":"CC(C)C(N1C(=O)/C(=C/c2ccc(Br)cc2)/SC1=S)C(=O)O","inchi_key":"COHIEJLWRGREHV-XFFZJAGNSA-N","target":"BCL2L1","MOA":"BCL inhibitor","is_touchstone":1,"pubchem_cid":"6090108","chembl_id":"CHEMBL241895","molregno":392065,"PubChem_ID":6090108,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BH3I-1","MOAclue":"BCL inhibitor","mergeMOA":"BCL inhibitor","t_gn_sym":"BCL2","mergeTargets":"BCL2L1; BCL2","Ntar":2,"isLAD":false,"Target_pathway":"Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 signaling in disease; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Interleukins; Signaling by Nuclear Receptors; The NLRP1 inflammasome"}
{"pert_id":"BRD-A71799696","pert_iname":"BH3I-1","canonical_smiles":"CC(C)C(N1C(=O)/C(=C/c2ccccc2)/SC1=S)C(=O)O","inchi_key":"JZLLRVWRJBPACN-FLIBITNWSA-N","target":"BCL2L1","MOA":"BCL inhibitor","is_touchstone":1,"pubchem_cid":"6090108","chembl_id":"CHEMBL241895","molregno":392065,"PubChem_ID":6090108,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BH3I-1","MOAclue":"BCL inhibitor","mergeMOA":"BCL inhibitor","t_gn_sym":"BCL2","mergeTargets":"BCL2L1; BCL2","Ntar":2,"isLAD":false,"Target_pathway":"Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 signaling in disease; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Interleukins; Signaling by Nuclear Receptors; The NLRP1 inflammasome"}
{"pert_id":"BRD-K01265221","pert_iname":"BRD-K01265221","canonical_smiles":"CN(C)C1=C(Cl)C(=O)N(C1=O)c2ccc(Cl)c(Cl)c2","inchi_key":"UJVSRUOVYSHYAG-UHFFFAOYSA-N","target":"BCL2","MOA":"BCL inhibitor","is_touchstone":0,"pubchem_cid":"779754","chembl_id":"CHEMBL1269202","molregno":708432,"PubChem_ID":779754,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K01265221","mergeMOA":"BCL inhibitor","mergeTargets":"BCL2","Ntar":1,"isLAD":false,"Target_pathway":"Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cytokine Signaling in Immune system; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; The NLRP1 inflammasome"}
{"pert_id":"BRD-K19295594","pert_iname":"gossypol","canonical_smiles":"CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O","inchi_key":"QBKSWRVVCFFDOT-UHFFFAOYSA-N","target":"MCL1; BCL2; BCL2L1","MOA":"BCL inhibitor; MCL1 inhibitor","is_touchstone":1,"pubchem_cid":"227456","chembl_id":"CHEMBL1516388","molregno":940272,"PubChem_ID":227456,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"gossypol","MOAclue":"BCL inhibitor; MCL1 inhibitor","mergeMOA":"BCL inhibitor; MCL1 inhibitor","t_gn_sym":"BCL2; BCL2L1; BCL2L2; CTGF; EGF; MCL1","mergeTargets":"MCL1; BCL2; BCL2L1; BCL2L2; CTGF; EGF","Ntar":6,"isLAD":false,"Target_pathway":"Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 signaling in disease; GAB1 signalosome; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Inflammasomes; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; Platelet activation, signaling and aggregation; Platelet degranulation; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; RNA Polymerase II Transcription; RUNX3 regulates YAP1-mediated transcription; Response to elevated platelet cytosolic Ca2+; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by FLT3 ITD and TKD mutants; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; The NLRP1 inflammasome; Transcriptional regulation by RUNX3; Vesicle-mediated transport; YAP1- and WWTR1 (TAZ)-stimulated gene expression"}
{"pert_id":"BRD-K18163608","pert_iname":"HA-14-1","canonical_smiles":"CCOC(=O)[C@@H](C#N)[C@@H]1c2cc(Br)ccc2OC(N)=C1C(=O)OCC","inchi_key":"SXJDCULZDFWMJC-AAEUAGOBSA-N","target":"BCL2","MOA":"BCL inhibitor","is_touchstone":1,"pubchem_cid":"3549","chembl_id":"CHEMBL288542","molregno":57945,"PubChem_ID":3549,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"HA-14-1","MOAclue":"BCL inhibitor","mergeMOA":"BCL inhibitor","t_gn_sym":"BCL2","mergeTargets":"BCL2","Ntar":1,"isLAD":false,"Target_pathway":"Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cytokine Signaling in Immune system; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; The NLRP1 inflammasome"}
{"pert_id":"BRD-A13807286","pert_iname":"HA-14-1","canonical_smiles":"CCOC(=O)C(C#N)C1c2cc(Br)ccc2OC(N)=C1C(=O)OCC","inchi_key":"SXJDCULZDFWMJC-UHFFFAOYSA-N","target":"BCL2","MOA":"BCL inhibitor","is_touchstone":1,"pubchem_cid":"3549","chembl_id":"CHEMBL288542","molregno":57945,"PubChem_ID":3549,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"HA-14-1","MOAclue":"BCL inhibitor","mergeMOA":"BCL inhibitor","t_gn_sym":"BCL2","mergeTargets":"BCL2","Ntar":1,"isLAD":false,"Target_pathway":"Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cytokine Signaling in Immune system; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; The NLRP1 inflammasome"}
{"pert_id":"BRD-K82746043","pert_iname":"navitoclax","canonical_smiles":"CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1","inchi_key":"JLYAXFNOILIKPP-KXQOOQHDSA-N","target":"BCL2; BCL2L1; BCL2L2","MOA":"BCL inhibitor","is_touchstone":1,"pubchem_cid":"24978538","chembl_id":"CHEMBL443684","molregno":508147,"PubChem_ID":24978538,"DrugBank_ID":"DB12340","pref_name":"NAVITOCLAX","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2009,"usan_stem":"-toclax","usan_stem_definition":"BCL-2 (B-cell lymphoma 2) inhibitors","withdrawn_flag":0,"mechanism_of_action":"Apoptosis regulator Bcl-2 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"High affinity for Bcl-xL, Bcl-2, and Bcl-w (Ki =1 nmol/L).","NameAliasMer":"navitoclax","MOAclue":"BCL inhibitor","mergeMOA":"BCL inhibitor; Apoptosis regulator Bcl-2 inhibitor","t_gn_sym":"BAD; BCL2; BCL2L1; BCL2L2","mergeTargets":"BCL2; BCL2L1; BCL2L2; BAD","Ntar":4,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cell death signalling via NRAGE, NRIF and NADE; Constitutive Signaling by AKT1 E17K in Cancer; Cytokine Signaling in Immune system; Death Receptor Signalling; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 signaling in disease; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; NRAGE signals death through JNK; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Interleukins; Signaling by Nuclear Receptors; The NLRP1 inflammasome; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K15600710","pert_iname":"obatoclax","canonical_smiles":"COC1=CC(=NC1=C/c1[nH]c(C)cc1C)c1cc2ccccc2[nH]1","inchi_key":"RFTSSZJZXOSICM-GRSHGNNSSA-N","target":"BCL2","MOA":"BCL inhibitor","is_touchstone":1,"pubchem_cid":"11404337","NameAliasMer":"obatoclax","MOAclue":"BCL inhibitor","mergeMOA":"BCL inhibitor","t_gn_sym":"BCL2; BCL2L1; MCL1","mergeTargets":"BCL2; BCL2L1; MCL1","Ntar":3,"isLAD":false,"Target_pathway":"Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 signaling in disease; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Interleukins; Signaling by Nuclear Receptors; The NLRP1 inflammasome"}
{"pert_id":"BRD-K28360340","pert_iname":"TW-37","canonical_smiles":"CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(cc2)S(=O)(=O)c2ccccc2C(C)(C)C)c(O)c(O)c1O","inchi_key":"PQAPVTKIEGUPRN-UHFFFAOYSA-N","target":"MCL1; BCL2; BCL2L1","MOA":"BCL inhibitor","is_touchstone":1,"pubchem_cid":"11455910","chembl_id":"CHEMBL217354","molregno":360439,"PubChem_ID":11455910,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TW-37","MOAclue":"BCL inhibitor","mergeMOA":"BCL inhibitor","t_gn_sym":"BCL2; BCL2L1; MCL1","mergeTargets":"MCL1; BCL2; BCL2L1","Ntar":3,"isLAD":false,"Target_pathway":"Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 signaling in disease; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Interleukins; Signaling by Nuclear Receptors; The NLRP1 inflammasome"}
{"pert_id":"BRD-K87782578","pert_iname":"AVL-292","canonical_smiles":"COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1","inchi_key":"KXBDTLQSDKGAEB-UHFFFAOYSA-N","target":"BTK","MOA":"BTK inhibitor","NameAliasMer":"AVL-292","mergeMOA":"BTK inhibitor","mergeTargets":"BTK","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Class I MHC mediated antigen processing & presentation; DAP12 interactions; DAP12 signaling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; ER-Phagosome pathway; FCERI mediated Ca+2 mobilization; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (q) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; GPCR downstream signalling; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; MyD88 deficiency (TLR2/4); MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Parasite infection; RHO GTPase Effectors; RHO GTPases Activate WASPs and WAVEs; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by the B Cell Receptor (BCR); Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-K48443249","pert_iname":"CNX-774","canonical_smiles":"CNC(=O)c1cc(Oc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)cc2)ccn1","inchi_key":"VVLHQJDAUIPZFH-UHFFFAOYSA-N","target":"BTK","MOA":"BTK inhibitor","NameAliasMer":"CNX-774","mergeMOA":"BTK inhibitor","t_gn_sym":"BTK","mergeTargets":"BTK","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Class I MHC mediated antigen processing & presentation; DAP12 interactions; DAP12 signaling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; ER-Phagosome pathway; FCERI mediated Ca+2 mobilization; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (q) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; GPCR downstream signalling; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; MyD88 deficiency (TLR2/4); MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Parasite infection; RHO GTPase Effectors; RHO GTPases Activate WASPs and WAVEs; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by the B Cell Receptor (BCR); Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-A30984645","pert_iname":"GDC-0834","canonical_smiles":"CN1CCN(C)C(=O)C1c1ccc(Nc2nc(cn(C)c2=O)-c2cccc(NC(=O)c3cc4CCCCc4s3)c2C)cc1","inchi_key":"CDOOFZZILLRUQH-UHFFFAOYSA-N","target":"BTK","MOA":"BTK inhibitor","NameAliasMer":"GDC-0834","mergeMOA":"BTK inhibitor","t_gn_sym":"BTK","mergeTargets":"BTK","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Class I MHC mediated antigen processing & presentation; DAP12 interactions; DAP12 signaling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; ER-Phagosome pathway; FCERI mediated Ca+2 mobilization; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (q) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; GPCR downstream signalling; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; MyD88 deficiency (TLR2/4); MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Parasite infection; RHO GTPase Effectors; RHO GTPases Activate WASPs and WAVEs; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by the B Cell Receptor (BCR); Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-A35869383","pert_iname":"ibrutinib","canonical_smiles":"Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCN(C1)C(=O)C=C","inchi_key":"XYFPWWZEPKGCCK-UHFFFAOYSA-N","target":"BTK","MOA":"BTK inhibitor","is_touchstone":0,"pubchem_cid":"16126651","chembl_id":"CHEMBL3182647","molregno":1671938,"PubChem_ID":16126651,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ibrutinib","mergeMOA":"BTK inhibitor","t_gn_sym":"BLK; BMX; BTK","mergeTargets":"BTK; BLK; BMX","Ntar":3,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Class I MHC mediated antigen processing & presentation; DAP12 interactions; DAP12 signaling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; ER-Phagosome pathway; FCERI mediated Ca+2 mobilization; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (q) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; Metabolism; Metabolism of lipids; MyD88 deficiency (TLR2/4); MyD88:MAL(TIRAP) cascade initiated on plasma membrane; PI Metabolism; Parasite infection; Phospholipid metabolism; Programmed Cell Death; RHO GTPase Effectors; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in BCR signaling; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX1"}
{"pert_id":"BRD-A30655177","pert_iname":"LFM-A13","canonical_smiles":"CC(=O)C(C#N)C(=O)Nc1cc(Br)ccc1Br","inchi_key":"BQLDGDMKDYAGNE-UHFFFAOYSA-N","target":"BTK","MOA":"BTK inhibitor","is_touchstone":1,"pubchem_cid":"9906875","NameAliasMer":"LFM-A13","MOAclue":"BTK inhibitor","mergeMOA":"BTK inhibitor","t_gn_sym":"BTK","mergeTargets":"BTK","Ntar":1,"isLAD":true,"Target_pathway":"Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Class I MHC mediated antigen processing & presentation; DAP12 interactions; DAP12 signaling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; ER-Phagosome pathway; FCERI mediated Ca+2 mobilization; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (q) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; GPCR downstream signalling; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; MyD88 deficiency (TLR2/4); MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Parasite infection; RHO GTPase Effectors; RHO GTPases Activate WASPs and WAVEs; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by the B Cell Receptor (BCR); Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-A82096673","pert_iname":"KU-C103428N","canonical_smiles":"NS(=O)(=O)c1ccc(cc1)N1N=C(CC1c1cccc(Br)c1)c1ccccc1","inchi_key":"YTYYWJOOCWVVKJ-UHFFFAOYSA-N","target":"NFE2","MOA":"CDC inhibitor; Rho associated kinase inhibitor","is_touchstone":1,"pubchem_cid":"44143703","chembl_id":"CHEMBL1354270","molregno":778154,"PubChem_ID":44143703,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KU-C103428N","MOAclue":"CDC inhibitor; Rho associated kinase inhibitor","mergeMOA":"CDC inhibitor; Rho associated kinase inhibitor","t_gn_sym":"NFE2","mergeTargets":"NFE2","Ntar":1,"isLAD":false,"Target_pathway":"Factors involved in megakaryocyte development and platelet production; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Transcriptional regulation by RUNX1"}
{"pert_id":"BRD-K03109492","pert_iname":"NSC-663284","canonical_smiles":"ClC1=C(NCCN2CCOCC2)C(=O)c2ncccc2C1=O","inchi_key":"BMKPVDQDJQWBPD-UHFFFAOYSA-N","target":"CDC25A; CDC25B","MOA":"CDC inhibitor","is_touchstone":1,"pubchem_cid":"379077","chembl_id":"CHEMBL337173","molregno":215534,"PubChem_ID":379077,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NSC-663284","MOAclue":"CDC inhibitor","mergeMOA":"CDC inhibitor","t_gn_sym":"CDC25A; CDC25B; CDC25C","mergeTargets":"CDC25A; CDC25B; CDC25C","Ntar":3,"isLAD":false,"Target_pathway":"Activation of ATR in response to replication stress; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Disease; Diseases of programmed cell death; G0 and Early G1; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Neurodegenerative Diseases; Polo-like kinase mediated events; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; S Phase; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; Transcription of E2F targets under negative control by DREAM complex; Transcriptional Regulation by TP53; Ub-specific processing proteases; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K87932577","pert_iname":"NSC-693868","canonical_smiles":"Nc1n[nH]c2nc3ccccc3nc12","inchi_key":"DWHVZCLBMTZRQM-UHFFFAOYSA-N","target":"CDK5; GSK3A; CDK1","MOA":"CDK inhibitor; GSK-3 inhibitor","is_touchstone":0,"pubchem_cid":"438981","chembl_id":"CHEMBL259389","molregno":430186,"PubChem_ID":438981,"pref_name":"QUINOXALINE1","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NSC-693868","mergeMOA":"CDK inhibitor; GSK-3 inhibitor","mergeTargets":"CDK5; GSK3A; CDK1","Ntar":3,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Anchoring of the basal body to the plasma membrane; Axon guidance; CRMPs in Sema3A signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Cyclin A/B1/B2 associated events during G2/M transition; DARPP-32 events; Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Hemostasis; IRE1alpha activates chaperones; Infection with Mycobacterium tuberculosis; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Intracellular signaling by second messengers; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Maturation of nucleoprotein; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; NGF-stimulated transcription; Nervous system development; Neurodegenerative Diseases; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Phosphorylation of Emi1; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; RAF-independent MAPK1/3 activation; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; Response of Mtb to phagocytosis; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Semaphorin interactions; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Suppression of apoptosis; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Unfolded Protein Response (UPR); XBP1(S) activates chaperone genes"}
{"pert_id":"BRD-K93658967","pert_iname":"aloisine","canonical_smiles":"CCCCc1c([nH]c2nccnc12)c3ccc(O)cc3","inchi_key":"PRIGRJPRGZCFAS-UHFFFAOYSA-N","target":"CDK2","MOA":"CDK inhibitor; GSK-3 inhibitor; CFTR channel agonist","is_touchstone":0,"pubchem_cid":"3641059","chembl_id":"CHEMBL306498","molregno":123597,"PubChem_ID":3641059,"pref_name":"ALOISINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"aloisine","MOAclue":"CDK inhibitor; CFTR channel agonist; Glycogen synthase kinase inhibitor","mergeMOA":"CDK inhibitor; GSK-3 inhibitor; CFTR channel agonist; Glycogen synthase kinase inhibitor","t_gn_sym":"CDK1; CDK2; CDK5; CDK5R1; CFTR; NUAK1; PTK2B; PTK6; ZAP70","mergeTargets":"CDK2; CDK1; CDK5; CDK5R1; CFTR; NUAK1; PTK2B; PTK6; ZAP70","Ntar":9,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of the pre-replicative complex; Adaptive Immune System; Aggrephagy; Anchoring of the basal body to the plasma membrane; Autophagy; Axon guidance; CDK-mediated phosphorylation and removal of Cdc6; CRMPs in Sema3A signaling; Cargo recognition for clathrin-mediated endocytosis; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell-Cell communication; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromosome Maintenance; Cilium Assembly; Clathrin-mediated endocytosis; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective CFTR causes cystic fibrosis; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; Disorders of transmembrane transporters; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; ERBB2 Activates PTK6 Signaling; Extension of Telomeres; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GPCR downstream signalling; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Immune System; Initiation of Nuclear Envelope (NE) Reformation; Interleukin-2 family signaling; Interleukin-2 signaling; Late endosomal microautophagy; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Macroautophagy; Meiosis; Meiotic recombination; Membrane Trafficking; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; NGF-stimulated transcription; Nervous system development; Neurodegenerative Diseases; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PTK6 Activates STAT3; PTK6 Down-Regulation; PTK6 Expression; PTK6 Regulates Cell Cycle; PTK6 Regulates Proteins Involved in RNA Processing; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; PTK6 promotes HIF1A stabilization; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; Processing of DNA double-strand break ends; RAF-independent MAPK1/3 activation; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases regulate CFTR trafficking; RHOH GTPase cycle; RHOQ GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; S Phase; SCF(Skp2)-mediated degradation of p27/p21; Selective autophagy; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal regulatory protein family interactions; Signaling by ERBB2; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Switching of origins to a post-replicative state; Synthesis of DNA; TCR signaling; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Translocation of ZAP-70 to Immunological synapse; Transport of small molecules; Ub-specific processing proteases; VEGFA-VEGFR2 Pathway; Vesicle-mediated transport; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K51276371","pert_iname":"aloisine","canonical_smiles":"CCCCc1c([nH]c2nccnc12)c3ccc(OC)cc3","inchi_key":"WVMANZPBOBRWCB-UHFFFAOYSA-N","target":"CDK2","MOA":"CDK inhibitor; GSK-3 inhibitor; CFTR channel agonist","is_touchstone":0,"pubchem_cid":"3641059","chembl_id":"CHEMBL306498","molregno":123597,"PubChem_ID":3641059,"pref_name":"ALOISINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"aloisine","MOAclue":"CDK inhibitor; CFTR channel agonist; Glycogen synthase kinase inhibitor","mergeMOA":"CDK inhibitor; GSK-3 inhibitor; CFTR channel agonist; Glycogen synthase kinase inhibitor","t_gn_sym":"CDK1; CDK2; CDK5; CDK5R1; CFTR; NUAK1; PTK2B; PTK6; ZAP70","mergeTargets":"CDK2; CDK1; CDK5; CDK5R1; CFTR; NUAK1; PTK2B; PTK6; ZAP70","Ntar":9,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of the pre-replicative complex; Adaptive Immune System; Aggrephagy; Anchoring of the basal body to the plasma membrane; Autophagy; Axon guidance; CDK-mediated phosphorylation and removal of Cdc6; CRMPs in Sema3A signaling; Cargo recognition for clathrin-mediated endocytosis; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell-Cell communication; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromosome Maintenance; Cilium Assembly; Clathrin-mediated endocytosis; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective CFTR causes cystic fibrosis; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; Disorders of transmembrane transporters; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; ERBB2 Activates PTK6 Signaling; Extension of Telomeres; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GPCR downstream signalling; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Immune System; Initiation of Nuclear Envelope (NE) Reformation; Interleukin-2 family signaling; Interleukin-2 signaling; Late endosomal microautophagy; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Macroautophagy; Meiosis; Meiotic recombination; Membrane Trafficking; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; NGF-stimulated transcription; Nervous system development; Neurodegenerative Diseases; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PTK6 Activates STAT3; PTK6 Down-Regulation; PTK6 Expression; PTK6 Regulates Cell Cycle; PTK6 Regulates Proteins Involved in RNA Processing; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; PTK6 promotes HIF1A stabilization; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; Processing of DNA double-strand break ends; RAF-independent MAPK1/3 activation; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases regulate CFTR trafficking; RHOH GTPase cycle; RHOQ GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; S Phase; SCF(Skp2)-mediated degradation of p27/p21; Selective autophagy; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal regulatory protein family interactions; Signaling by ERBB2; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Switching of origins to a post-replicative state; Synthesis of DNA; TCR signaling; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Translocation of ZAP-70 to Immunological synapse; Transport of small molecules; Ub-specific processing proteases; VEGFA-VEGFR2 Pathway; Vesicle-mediated transport; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K87909389","pert_iname":"alvocidib","canonical_smiles":"CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl","inchi_key":"BIIVYFLTOXDAOV-YVEFUNNKSA-N","target":"CDK2; CDK4; CDK5; CDK6; CDK7; CDK8; CDK9; EGFR; PYGM; CDK1","MOA":"CDK inhibitor","is_touchstone":1,"pubchem_cid":"5287969","chembl_id":"CHEMBL428690","molregno":14366,"PubChem_ID":5287969,"DrugBank_ID":"DB03496","pref_name":"ALVOCIDIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2010,"withdrawn_flag":0,"mechanism_of_action":"Cyclin-dependent kinase 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"alvocidib","MOAclue":"CDK inhibitor","mergeMOA":"CDK inhibitor; Cyclin-dependent kinase 1 inhibitor","t_gn_sym":"BCL2; BIRC5; CCNT1; CDK1; CDK2; CDK4; CDK5; CDK6; CDK7; CDK8; CDK9; EGFR; MCL1; PYGB; PYGL; PYGM","mergeTargets":"CDK2; CDK4; CDK5; CDK6; CDK7; CDK8; CDK9; EGFR; PYGM; CDK1; BCL2; BIRC5; CCNT1; MCL1; PYGB; PYGL","Ntar":16,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of the pre-replicative complex; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Apoptosis; Axon guidance; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; CDK-mediated phosphorylation and removal of Cdc6; CRMPs in Sema3A signaling; Cargo recognition for clathrin-mediated endocytosis; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cilium Assembly; Clathrin-mediated endocytosis; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Dual incision in TC-NER; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; EML4 and NUDC in mitotic spindle formation; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extension of Telomeres; Extra-nuclear estrogen signaling; Factors involved in megakaryocyte development and platelet production; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of Incision Complex in GG-NER; Formation of RNA Pol II elongation complex; Formation of TC-NER Pre-Incision Complex; Formation of the Early Elongation Complex; Formation of the HIV-1 Early Elongation Complex; G alpha (i) signalling events; G alpha (q) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gap-filling DNA repair synthesis and ligation in TC-NER; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); Glycogen breakdown (glycogenolysis); Glycogen metabolism; Golgi Cisternae Pericentriolar Stack Reorganization; HCMV Early Events; HCMV Infection; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV Transcription Initiation; HIV elongation arrest and recovery; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; Immune System; Infectious disease; Inflammasomes; Inhibition of Signaling by Overexpressed EGFR; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Interactions of Tat with host cellular proteins; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; L1CAM interactions; Late Phase of HIV Life Cycle; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Meiosis; Meiotic recombination; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; NGF-stimulated transcription; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH3 Activation and Transmission of Signal to the Nucleus; Neddylation; Negative epigenetic regulation of rRNA expression; Negative regulation of the PI3K/AKT network; Nervous system development; Neurodegenerative Diseases; Neutrophil degranulation; NoRC negatively regulates rRNA expression; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Nucleotide Excision Repair; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PPARA activates gene expression; PTK6 Regulates Cell Cycle; PTK6 promotes HIF1A stabilization; Pausing and recovery of HIV elongation; Pausing and recovery of Tat-mediated HIV elongation; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; Processing of DNA double-strand break ends; Programmed Cell Death; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate Formins; RMTs methylate histone arginines; RNA Pol II CTD phosphorylation and interaction with CE; RNA Pol II CTD phosphorylation and interaction with CE during HIV infection; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Escape; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase I Transcription Termination; RNA Polymerase II HIV Promoter Escape; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Promoter Escape; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA Polymerase II Transcription Initiation; RNA Polymerase II Transcription Initiation And Promoter Clearance; RNA Polymerase II Transcription Pre-Initiation And Promoter Opening; RNA polymerase II transcribes snRNA genes; RUNX1 regulates transcription of genes involved in differentiation of HSCs; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX1 Expression and Activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of lipid metabolism by PPARalpha; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Separation of Sister Chromatids; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH3; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Switching of origins to a post-replicative state; Synthesis of DNA; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; Tat-mediated HIV elongation arrest and recovery; Tat-mediated elongation of the HIV-1 transcript; Telomere Extension By Telomerase; Telomere Maintenance; The NLRP1 inflammasome; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcription of the HIV genome; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Ubiquitin-dependent degradation of Cyclin D; Vesicle-mediated transport; mRNA Capping; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K07762753","pert_iname":"aminopurvalanol-a","canonical_smiles":"CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1","inchi_key":"RAMROQQYRRQPDL-HNNXBMFYSA-N","target":"CDK2; CDK5; CDK1","MOA":"CDK inhibitor; Tyrosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"6604931","chembl_id":"CHEMBL286721","molregno":31364,"PubChem_ID":6604931,"pref_name":"AMINOPURVALANOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"aminopurvalanol-a","MOAclue":"Tyrosine kinase inhibitor; CDK inhibitor","mergeMOA":"CDK inhibitor; Tyrosine kinase inhibitor","t_gn_sym":"CDK1; CDK2; CDK5; CDK6","mergeTargets":"CDK2; CDK5; CDK1; CDK6","Ntar":4,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of the pre-replicative complex; Anchoring of the basal body to the plasma membrane; Axon guidance; CDK-mediated phosphorylation and removal of Cdc6; CRMPs in Sema3A signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromosome Maintenance; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Diseases of programmed cell death; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extension of Telomeres; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Initiation of Nuclear Envelope (NE) Reformation; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Meiosis; Meiotic recombination; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; NGF-stimulated transcription; Nervous system development; Neurodegenerative Diseases; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Oncogene Induced Senescence; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PTK6 Regulates Cell Cycle; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; Processing of DNA double-strand break ends; RAF-independent MAPK1/3 activation; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX1 Expression and Activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; S Phase; SCF(Skp2)-mediated degradation of p27/p21; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K72726508","pert_iname":"arcyriaflavin-a","canonical_smiles":"O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21","inchi_key":"KAJXOWFGKYKMMZ-UHFFFAOYSA-N","target":"CDK4; CCND1","MOA":"CDK inhibitor","is_touchstone":1,"pubchem_cid":"5327723","chembl_id":"CHEMBL268368","molregno":2864,"PubChem_ID":5327723,"pref_name":"STAUROSPORINE AGLYCON","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"arcyriaflavin-a","MOAclue":"CDK inhibitor","mergeMOA":"CDK inhibitor","t_gn_sym":"CCND1; CCNE1; CDK2; CDK4","mergeTargets":"CDK4; CCND1; CCNE1; CDK2","Ntar":4,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of ATR in response to replication stress; Activation of the pre-replicative complex; Association of TriC/CCT with target proteins during biosynthesis; CDK-mediated phosphorylation and removal of Cdc6; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Developmental Biology; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extension of Telomeres; Extra-nuclear estrogen signaling; Factors involved in megakaryocyte development and platelet production; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Immune System; Interleukin-4 and Interleukin-13 signaling; Meiosis; Meiotic recombination; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Oncogene Induced Senescence; Orc1 removal from chromatin; Oxidative Stress Induced Senescence; PTK6 Regulates Cell Cycle; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Processing of DNA double-strand break ends; Protein folding; RHOBTB3 ATPase cycle; RMTs methylate histone arginines; RNA Polymerase II Transcription; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Regulation of APC/C activators between G1/S and early anaphase; Regulation of RUNX1 Expression and Activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; S Phase; SCF(Skp2)-mediated degradation of p27/p21; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by NOTCH; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; Telomere Extension By Telomerase; Telomere Maintenance; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Ubiquitin-dependent degradation of Cyclin D; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K13390322","pert_iname":"AT-7519","canonical_smiles":"Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1","inchi_key":"OVPNQJVDAFNBDN-UHFFFAOYSA-N","target":"CDK2; CDK4; CDK5; CDK6; CDK9; CDK1","MOA":"CDK inhibitor; Cell cycle inhibitor","is_touchstone":1,"pubchem_cid":"11338033","chembl_id":"CHEMBL445813","molregno":511261,"PubChem_ID":11338033,"DrugBank_ID":"DB08142","pref_name":"AT-7519","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Cyclin-dependent kinase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"AT-7519","MOAclue":"CDK inhibitor; Cell cycle inhibitor","mergeMOA":"CDK inhibitor; Cell cycle inhibitor; Cyclin-dependent kinase inhibitor","t_gn_sym":"CDK1; CDK2; CDK4; CDK5; CDK6; CDK9","mergeTargets":"CDK2; CDK4; CDK5; CDK6; CDK9; CDK1","Ntar":6,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of the pre-replicative complex; Anchoring of the basal body to the plasma membrane; Axon guidance; CDK-mediated phosphorylation and removal of Cdc6; CRMPs in Sema3A signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Diseases of programmed cell death; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; ESR-mediated signaling; Estrogen-dependent gene expression; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extension of Telomeres; Factors involved in megakaryocyte development and platelet production; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of RNA Pol II elongation complex; G alpha (i) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV elongation arrest and recovery; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Interactions of Tat with host cellular proteins; Late Phase of HIV Life Cycle; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Meiosis; Meiotic recombination; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; NGF-stimulated transcription; Nervous system development; Neurodegenerative Diseases; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Oncogene Induced Senescence; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PTK6 Regulates Cell Cycle; Pausing and recovery of HIV elongation; Pausing and recovery of Tat-mediated HIV elongation; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; Processing of DNA double-strand break ends; RAF-independent MAPK1/3 activation; RMTs methylate histone arginines; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA polymerase II transcribes snRNA genes; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX1 Expression and Activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Tat-mediated HIV elongation arrest and recovery; Tat-mediated elongation of the HIV-1 transcript; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcription of the HIV genome; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Ubiquitin-dependent degradation of Cyclin D; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K71799778","pert_iname":"BML-259","canonical_smiles":"CC(C)c1cnc(NC(=O)Cc2ccccc2)s1","inchi_key":"IGRZXNLKVUEFDM-UHFFFAOYSA-N","target":"CDK2; CDK5","MOA":"CDK inhibitor","NameAliasMer":"BML-259","mergeMOA":"CDK inhibitor","mergeTargets":"CDK2; CDK5","Ntar":2,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of ATR in response to replication stress; Activation of the pre-replicative complex; Axon guidance; CDK-mediated phosphorylation and removal of Cdc6; CRMPs in Sema3A signaling; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromosome Maintenance; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Developmental Biology; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; Extension of Telomeres; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2 Phase; G2/M Checkpoints; G2/M Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Meiosis; Meiotic recombination; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; NGF-stimulated transcription; Nervous system development; Neurodegenerative Diseases; Nuclear Events (kinase and transcription factor activation); Opioid Signalling; Orc1 removal from chromatin; PTK6 Regulates Cell Cycle; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Processing of DNA double-strand break ends; RNA Polymerase II Transcription; Regulation of APC/C activators between G1/S and early anaphase; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; S Phase; SCF(Skp2)-mediated degradation of p27/p21; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; Telomere Extension By Telomerase; Telomere Maintenance; Transcriptional Regulation by TP53; Transcriptional regulation of granulopoiesis; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K62814476","pert_iname":"BMS-265246","canonical_smiles":"CCCCOc1c(cnc2[nH]ncc12)C(=O)c1c(F)cc(C)cc1F","inchi_key":"SCFMWQIQBVZOQR-UHFFFAOYSA-N","target":"CDK2; CDK1","MOA":"CDK inhibitor","NameAliasMer":"BMS-265246","mergeMOA":"CDK inhibitor","mergeTargets":"CDK2; CDK1","Ntar":2,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of the pre-replicative complex; Anchoring of the basal body to the plasma membrane; CDK-mediated phosphorylation and removal of Cdc6; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromosome Maintenance; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deubiquitination; Developmental Biology; Disease; Diseases of mitotic cell cycle; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; Extension of Telomeres; Factors involved in megakaryocyte development and platelet production; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Initiation of Nuclear Envelope (NE) Reformation; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Meiosis; Meiotic recombination; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Pore Complex (NPC) Disassembly; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PTK6 Regulates Cell Cycle; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; Processing of DNA double-strand break ends; RAF-independent MAPK1/3 activation; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; S Phase; SCF(Skp2)-mediated degradation of p27/p21; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K43389698","pert_iname":"BMS-387032","canonical_smiles":"CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1","inchi_key":"OUSFTKFNBAZUKL-UHFFFAOYSA-N","target":"CDK2; CDK7; CDK9","MOA":"CDK inhibitor; MCL1 inhibitor; Cell cycle inhibitor","is_touchstone":0,"pubchem_cid":"3025986","chembl_id":"CHEMBL296468","molregno":71663,"PubChem_ID":3025986,"DrugBank_ID":"DB05969","pref_name":"BMS-387032","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Cyclin-dependent kinase 2 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"BMS-387032","mergeMOA":"CDK inhibitor; MCL1 inhibitor; Cell cycle inhibitor; Cyclin-dependent kinase 2 inhibitor","mergeTargets":"CDK2; CDK7; CDK9","Ntar":3,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of ATR in response to replication stress; Activation of the pre-replicative complex; CDK-mediated phosphorylation and removal of Cdc6; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromosome Maintenance; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Developmental Biology; Disease; Diseases of mitotic cell cycle; Dual incision in TC-NER; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; Extension of Telomeres; Factors involved in megakaryocyte development and platelet production; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of Incision Complex in GG-NER; Formation of RNA Pol II elongation complex; Formation of TC-NER Pre-Incision Complex; Formation of the Early Elongation Complex; Formation of the HIV-1 Early Elongation Complex; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2 Phase; G2/M Checkpoints; G2/M Transition; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV Transcription Initiation; HIV elongation arrest and recovery; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; Infectious disease; Interactions of Tat with host cellular proteins; Late Phase of HIV Life Cycle; Meiosis; Meiotic recombination; Metabolism of RNA; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; Nucleotide Excision Repair; Orc1 removal from chromatin; PTK6 Regulates Cell Cycle; Pausing and recovery of HIV elongation; Pausing and recovery of Tat-mediated HIV elongation; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Processing of DNA double-strand break ends; RNA Pol II CTD phosphorylation and interaction with CE; RNA Pol II CTD phosphorylation and interaction with CE during HIV infection; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Escape; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase I Transcription Termination; RNA Polymerase II HIV Promoter Escape; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Promoter Escape; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA Polymerase II Transcription Initiation; RNA Polymerase II Transcription Initiation And Promoter Clearance; RNA Polymerase II Transcription Pre-Initiation And Promoter Opening; RNA polymerase II transcribes snRNA genes; RUNX1 regulates transcription of genes involved in differentiation of HSCs; Regulation of APC/C activators between G1/S and early anaphase; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; Tat-mediated HIV elongation arrest and recovery; Tat-mediated elongation of the HIV-1 transcript; Telomere Extension By Telomerase; Telomere Maintenance; Transcription of the HIV genome; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation of granulopoiesis; mRNA Capping; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K71726959","pert_iname":"BRD-K71726959","canonical_smiles":"CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc12","inchi_key":"WHDJEAZLMYPLGL-UHFFFAOYSA-N","target":"CDK5; CDK1","MOA":"CDK inhibitor","is_touchstone":0,"pubchem_cid":"6610355","chembl_id":"CHEMBL86066","molregno":133823,"PubChem_ID":6610355,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K71726959","mergeMOA":"CDK inhibitor","mergeTargets":"CDK5; CDK1","Ntar":2,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Anchoring of the basal body to the plasma membrane; Axon guidance; CRMPs in Sema3A signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; DARPP-32 events; Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of programmed cell death; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Hemostasis; Initiation of Nuclear Envelope (NE) Reformation; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; NGF-stimulated transcription; Nervous system development; Neurodegenerative Diseases; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Phosphorylation of Emi1; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; RAF-independent MAPK1/3 activation; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; Semaphorin interactions; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K31313613","pert_iname":"BS-181","canonical_smiles":"CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12","inchi_key":"DNYBIOICMDTDAP-UHFFFAOYSA-N","target":"CDK7","MOA":"CDK inhibitor","NameAliasMer":"BS-181","mergeMOA":"CDK inhibitor","mergeTargets":"CDK7","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; DNA Repair; Disease; Dual incision in TC-NER; Epigenetic regulation of gene expression; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of Incision Complex in GG-NER; Formation of RNA Pol II elongation complex; Formation of TC-NER Pre-Incision Complex; Formation of the Early Elongation Complex; Formation of the HIV-1 Early Elongation Complex; G1 Phase; G1/S Transition; G2/M Transition; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV Transcription Initiation; Infectious disease; Late Phase of HIV Life Cycle; Metabolism of RNA; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; Nucleotide Excision Repair; RNA Pol II CTD phosphorylation and interaction with CE; RNA Pol II CTD phosphorylation and interaction with CE during HIV infection; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Escape; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase I Transcription Termination; RNA Polymerase II HIV Promoter Escape; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Promoter Escape; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA Polymerase II Transcription Initiation; RNA Polymerase II Transcription Initiation And Promoter Clearance; RNA Polymerase II Transcription Pre-Initiation And Promoter Opening; RNA polymerase II transcribes snRNA genes; RUNX1 regulates transcription of genes involved in differentiation of HSCs; S Phase; TP53 Regulates Transcription of DNA Repair Genes; Tat-mediated elongation of the HIV-1 transcript; Transcription of the HIV genome; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; mRNA Capping"}
{"pert_id":"BRD-K79090631","pert_iname":"CGP-60474","canonical_smiles":"OCCCNc1cc(ccn1)c2ccnc(Nc3cccc(Cl)c3)n2","inchi_key":"IYNDTACKOAXKBJ-UHFFFAOYSA-N","target":"CDK1","MOA":"CDK inhibitor","is_touchstone":1,"pubchem_cid":"644215","chembl_id":"CHEMBL300389","molregno":78520,"PubChem_ID":644215,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CGP-60474","MOAclue":"CDK inhibitor","mergeMOA":"CDK inhibitor","t_gn_sym":"CDK1; CDK2","mergeTargets":"CDK1; CDK2","Ntar":2,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of the pre-replicative complex; Anchoring of the basal body to the plasma membrane; CDK-mediated phosphorylation and removal of Cdc6; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromosome Maintenance; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deubiquitination; Developmental Biology; Disease; Diseases of mitotic cell cycle; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; Extension of Telomeres; Factors involved in megakaryocyte development and platelet production; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Initiation of Nuclear Envelope (NE) Reformation; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Meiosis; Meiotic recombination; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Pore Complex (NPC) Disassembly; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PTK6 Regulates Cell Cycle; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; Processing of DNA double-strand break ends; RAF-independent MAPK1/3 activation; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; S Phase; SCF(Skp2)-mediated degradation of p27/p21; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K13662825","pert_iname":"dinaciclib","canonical_smiles":"CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO","inchi_key":"PIMQWRZWLQKKBJ-SFHVURJKSA-N","target":"CDK2; CDK5; CDK9; CDK1","MOA":"CDK inhibitor","NameAliasMer":"dinaciclib","mergeMOA":"CDK inhibitor","t_gn_sym":"CDK1; CDK5; CDK9","mergeTargets":"CDK2; CDK5; CDK9; CDK1","Ntar":4,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of the pre-replicative complex; Anchoring of the basal body to the plasma membrane; Axon guidance; CDK-mediated phosphorylation and removal of Cdc6; CRMPs in Sema3A signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromosome Maintenance; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; ESR-mediated signaling; Estrogen-dependent gene expression; Extension of Telomeres; Factors involved in megakaryocyte development and platelet production; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of RNA Pol II elongation complex; G alpha (i) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV elongation arrest and recovery; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Interactions of Tat with host cellular proteins; Late Phase of HIV Life Cycle; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Meiosis; Meiotic recombination; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; NGF-stimulated transcription; Nervous system development; Neurodegenerative Diseases; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PTK6 Regulates Cell Cycle; Pausing and recovery of HIV elongation; Pausing and recovery of Tat-mediated HIV elongation; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; Processing of DNA double-strand break ends; RAF-independent MAPK1/3 activation; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA polymerase II transcribes snRNA genes; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Tat-mediated HIV elongation arrest and recovery; Tat-mediated elongation of the HIV-1 transcript; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcription of the HIV genome; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K17894950","pert_iname":"indirubin","canonical_smiles":"O=C1Nc2ccccc2C1=C1Nc2ccccc2C1=O","inchi_key":"CRDNMYFJWFXOCH-YPKPFQOOSA-N","target":"CDK5; GSK3A; CDK1","MOA":"CDK inhibitor; GSK-3 inhibitor","is_touchstone":0,"pubchem_cid":"10177","NameAliasMer":"indirubin","MOAclue":"CDK inhibitor; Glycogen synthase kinase inhibitor; Leucine rich repeat kinase inhibitor; SRC inhibitor; Serum/glucocorticoid regulated kinase inhibitor","mergeMOA":"CDK inhibitor; GSK-3 inhibitor; Glycogen synthase kinase inhibitor; Leucine rich repeat kinase inhibitor; SRC inhibitor; Serum/glucocorticoid regulated kinase inhibitor","t_gn_sym":"AHR; CCNE1; CDK1; CDK2; CDK4; CDK5; CDK5R1; CDK9; CYP1A1; GSK3A; GSK3B; LCK; LRRK1; LRRK2","mergeTargets":"CDK5; GSK3A; CDK1; AHR; CCNE1; CDK2; CDK4; CDK5R1; CDK9; CYP1A1; GSK3B; LCK; LRRK1; LRRK2","Ntar":14,"isLAD":true,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; AXIN missense mutants destabilize the destruction complex; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of the pre-replicative complex; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Arachidonic acid metabolism; Aryl hydrocarbon receptor signalling; Association of TriC/CCT with target proteins during biosynthesis; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin phosphorylation cascade; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CDK-mediated phosphorylation and removal of Cdc6; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperonin-mediated protein folding; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; ESR-mediated signaling; Endogenous sterols; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extension of Telomeres; FLT3 Signaling; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of RNA Pol II elongation complex; G alpha (i) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV elongation arrest and recovery; Hedgehog 'off' state; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; IRE1alpha activates chaperones; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Interactions of Tat with host cellular proteins; Interleukin-2 family signaling; Interleukin-2 signaling; Intracellular signaling by second messengers; Late Phase of HIV Life Cycle; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Maturation of nucleoprotein; Meiosis; Meiotic recombination; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; NGF-stimulated transcription; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of the PI3K/AKT network; Nervous system development; Neurodegenerative Diseases; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Oncogene Induced Senescence; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTK6 Regulates Cell Cycle; PTK6 promotes HIF1A stabilization; Pausing and recovery of HIV elongation; Pausing and recovery of Tat-mediated HIV elongation; Phase I - Functionalization of compounds; Phosphorylation of CD3 and TCR zeta chains; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Platelet activation, signaling and aggregation; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Processing of DNA double-strand break ends; Protein folding; RAF-independent MAPK1/3 activation; RHO GTPase cycle; RHOBTB3 ATPase cycle; RHOH GTPase cycle; RMTs methylate histone arginines; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA polymerase II transcribes snRNA genes; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of HSF1-mediated heat shock response; Regulation of KIT signaling; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of lipid metabolism by PPARalpha; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; Response of Mtb to phagocytosis; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; Signaling by WNT in cancer; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Suppression of apoptosis; Switching of origins to a post-replicative state; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of DNA; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Tat-mediated HIV elongation arrest and recovery; Tat-mediated elongation of the HIV-1 transcript; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; The role of Nef in HIV-1 replication and disease pathogenesis; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcription of the HIV genome; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Translation of Structural Proteins; Translocation of ZAP-70 to Immunological synapse; Truncations of AMER1 destabilize the destruction complex; Ubiquitin-dependent degradation of Cyclin D; Unfolded Protein Response (UPR); XBP1(S) activates chaperone genes; Xenobiotics; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K53959060","pert_iname":"indirubin","canonical_smiles":"ON=C1C(=C2C(=O)Nc3ccccc23)Nc4ccccc14","inchi_key":"HBDSHCUSXQATPO-UHFFFAOYSA-N","target":"CDK5; GSK3A; CDK1","MOA":"CDK inhibitor; GSK-3 inhibitor","is_touchstone":0,"pubchem_cid":"10177","NameAliasMer":"indirubin","MOAclue":"CDK inhibitor; Glycogen synthase kinase inhibitor; Leucine rich repeat kinase inhibitor; SRC inhibitor; Serum/glucocorticoid regulated kinase inhibitor","mergeMOA":"CDK inhibitor; GSK-3 inhibitor; Glycogen synthase kinase inhibitor; Leucine rich repeat kinase inhibitor; SRC inhibitor; Serum/glucocorticoid regulated kinase inhibitor","t_gn_sym":"AHR; CCNE1; CDK1; CDK2; CDK4; CDK5; CDK5R1; CDK9; CYP1A1; GSK3A; GSK3B; LCK; LRRK1; LRRK2","mergeTargets":"CDK5; GSK3A; CDK1; AHR; CCNE1; CDK2; CDK4; CDK5R1; CDK9; CYP1A1; GSK3B; LCK; LRRK1; LRRK2","Ntar":14,"isLAD":true,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; AXIN missense mutants destabilize the destruction complex; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of the pre-replicative complex; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Arachidonic acid metabolism; Aryl hydrocarbon receptor signalling; Association of TriC/CCT with target proteins during biosynthesis; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin phosphorylation cascade; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CDK-mediated phosphorylation and removal of Cdc6; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperonin-mediated protein folding; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; ESR-mediated signaling; Endogenous sterols; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extension of Telomeres; FLT3 Signaling; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of RNA Pol II elongation complex; G alpha (i) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV elongation arrest and recovery; Hedgehog 'off' state; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; IRE1alpha activates chaperones; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Interactions of Tat with host cellular proteins; Interleukin-2 family signaling; Interleukin-2 signaling; Intracellular signaling by second messengers; Late Phase of HIV Life Cycle; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Maturation of nucleoprotein; Meiosis; Meiotic recombination; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; NGF-stimulated transcription; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of the PI3K/AKT network; Nervous system development; Neurodegenerative Diseases; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Oncogene Induced Senescence; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTK6 Regulates Cell Cycle; PTK6 promotes HIF1A stabilization; Pausing and recovery of HIV elongation; Pausing and recovery of Tat-mediated HIV elongation; Phase I - Functionalization of compounds; Phosphorylation of CD3 and TCR zeta chains; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Platelet activation, signaling and aggregation; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Processing of DNA double-strand break ends; Protein folding; RAF-independent MAPK1/3 activation; RHO GTPase cycle; RHOBTB3 ATPase cycle; RHOH GTPase cycle; RMTs methylate histone arginines; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA polymerase II transcribes snRNA genes; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of HSF1-mediated heat shock response; Regulation of KIT signaling; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of lipid metabolism by PPARalpha; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; Response of Mtb to phagocytosis; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; Signaling by WNT in cancer; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Suppression of apoptosis; Switching of origins to a post-replicative state; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of DNA; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Tat-mediated HIV elongation arrest and recovery; Tat-mediated elongation of the HIV-1 transcript; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; The role of Nef in HIV-1 replication and disease pathogenesis; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcription of the HIV genome; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Translation of Structural Proteins; Translocation of ZAP-70 to Immunological synapse; Truncations of AMER1 destabilize the destruction complex; Ubiquitin-dependent degradation of Cyclin D; Unfolded Protein Response (UPR); XBP1(S) activates chaperone genes; Xenobiotics; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K11636097","pert_iname":"JNJ-7706621","canonical_smiles":"Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F","inchi_key":"KDKUVYLMPJIGKA-UHFFFAOYSA-N","target":"CDK2; AURKA; AURKB; CDK1","MOA":"CDK inhibitor","is_touchstone":1,"pubchem_cid":"5330790","chembl_id":"CHEMBL191003","molregno":317507,"PubChem_ID":5330790,"pref_name":"JNJ-7706621","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JNJ-7706621","MOAclue":"CDK inhibitor","mergeMOA":"CDK inhibitor","t_gn_sym":"AURKA; AURKB; AURKC; CDK1; CDK2; CDK4; CDK5; CDK6; CDK9; GSK3A; LIMK1; MAP3K2; MAP3K3; MAP3K9; NUAK1; ROCK2; RPS6KA6; SLK; STK10; STK4; TAOK1; TAOK2; TYK2","mergeTargets":"CDK2; AURKA; AURKB; CDK1; AURKC; CDK4; CDK5; CDK6; CDK9; GSK3A; LIMK1; MAP3K2; MAP3K3; MAP3K9; NUAK1; ROCK2; RPS6KA6; SLK; STK10; STK4; TAOK1; TAOK2; TYK2","Ntar":23,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of NMDA receptors and postsynaptic events; Activation of the pre-replicative complex; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Axon guidance; CDK-mediated phosphorylation and removal of Cdc6; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CRMPs in Sema3A signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; EML4 and NUDC in mitotic spindle formation; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extension of Telomeres; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of RNA Pol II elongation complex; G alpha (12/13) signalling events; G alpha (i) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV elongation arrest and recovery; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; IL-6-type cytokine receptor ligand interactions; IRE1alpha activates chaperones; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infection with Mycobacterium tuberculosis; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Interaction between PHLDA1 and AURKA; Interactions of Tat with host cellular proteins; Interferon Signaling; Interferon alpha/beta signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; L1CAM interactions; Late Phase of HIV Life Cycle; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Maturation of nucleoprotein; Meiosis; Meiotic recombination; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; NGF-stimulated transcription; Nervous system development; Neurodegenerative Diseases; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Oncogene Induced Senescence; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Other interleukin signaling; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTK6 Regulates Cell Cycle; Pausing and recovery of HIV elongation; Pausing and recovery of Tat-mediated HIV elongation; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post NMDA receptor activation events; Post-translational protein modification; Potential therapeutics for SARS; Processing of DNA double-strand break ends; RAF-independent MAPK1/3 activation; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate ROCKs; RHO GTPases activate PAKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RMTs methylate histone arginines; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA polymerase II transcribes snRNA genes; RSK activation; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Recycling pathway of L1; Regulation of APC/C activators between G1/S and early anaphase; Regulation of IFNA signaling; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX1 Expression and Activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of actin dynamics for phagocytic cup formation; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; Response of Mtb to phagocytosis; S Phase; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Sema3A PAK dependent Axon repulsion; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Separation of Sister Chromatids; Signal Transduction; Signaling by CSF3 (G-CSF); Signaling by GPCR; Signaling by Hippo; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Suppression of apoptosis; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Tat-mediated HIV elongation arrest and recovery; Tat-mediated elongation of the HIV-1 transcript; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcription of the HIV genome; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Translation of Structural Proteins; Transmission across Chemical Synapses; Ubiquitin-dependent degradation of Cyclin D; Unfolded Protein Response (UPR); VEGFA-VEGFR2 Pathway; XBP1(S) activates chaperone genes; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K37312348","pert_iname":"kenpaullone","canonical_smiles":"Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1","inchi_key":"QQUXFYAWXPMDOE-UHFFFAOYSA-N","target":"CDK5; GSK3B; CDK1","MOA":"CDK inhibitor; GSK-3 inhibitor","is_touchstone":1,"pubchem_cid":"3820","chembl_id":"CHEMBL296586","molregno":77762,"PubChem_ID":3820,"pref_name":"KENPAULLONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"kenpaullone","MOAclue":"CDK inhibitor; Glycogen synthase kinase inhibitor","mergeMOA":"CDK inhibitor; GSK-3 inhibitor; Glycogen synthase kinase inhibitor","t_gn_sym":"CCNB1; CDK1; CDK2; CDK5; CDK9; GSK3A; GSK3B; LCK; MAP4K2; MAP4K4; MAP4K5; MINK1; NUAK1","mergeTargets":"CDK5; GSK3B; CDK1; CCNB1; CDK2; CDK9; GSK3A; LCK; MAP4K2; MAP4K4; MAP4K5; MINK1; NUAK1","Ntar":13,"isLAD":true,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; AXIN missense mutants destabilize the destruction complex; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of the pre-replicative complex; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin phosphorylation cascade; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CDK-mediated phosphorylation and removal of Cdc6; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromosome Maintenance; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; Extension of Telomeres; FLT3 Signaling; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of RNA Pol II elongation complex; G alpha (i) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV elongation arrest and recovery; Hedgehog 'off' state; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; IRE1alpha activates chaperones; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Interactions of Tat with host cellular proteins; Interleukin-2 family signaling; Interleukin-2 signaling; Intracellular signaling by second messengers; Late Phase of HIV Life Cycle; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Maturation of nucleoprotein; Meiosis; Meiotic recombination; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; NGF-stimulated transcription; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of the PI3K/AKT network; Nervous system development; Neurodegenerative Diseases; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTK6 Regulates Cell Cycle; Pausing and recovery of HIV elongation; Pausing and recovery of Tat-mediated HIV elongation; Phosphorylation of CD3 and TCR zeta chains; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Platelet activation, signaling and aggregation; Polo-like kinase mediated events; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Processing of DNA double-strand break ends; RAF-independent MAPK1/3 activation; RHO GTPase cycle; RHOH GTPase cycle; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA polymerase II transcribes snRNA genes; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of HSF1-mediated heat shock response; Regulation of KIT signaling; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; Response of Mtb to phagocytosis; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; Signaling by WNT in cancer; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Suppression of apoptosis; Switching of origins to a post-replicative state; Synthesis of DNA; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Tat-mediated HIV elongation arrest and recovery; Tat-mediated elongation of the HIV-1 transcript; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; The role of Nef in HIV-1 replication and disease pathogenesis; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcription of the HIV genome; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Translation of Structural Proteins; Translocation of ZAP-70 to Immunological synapse; Truncations of AMER1 destabilize the destruction complex; Ubiquitin-dependent degradation of Cyclin D; Unfolded Protein Response (UPR); XBP1(S) activates chaperone genes; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K31268420","pert_iname":"NSC-693868","canonical_smiles":"Nc1nnc2[nH]c3ccccc3nc12","inchi_key":"DWHVZCLBMTZRQM-UHFFFAOYSA-N","target":"CDK5; GSK3A; CDK1","MOA":"CDK inhibitor; GSK-3 inhibitor","is_touchstone":0,"pubchem_cid":"438981","chembl_id":"CHEMBL259389","molregno":430186,"PubChem_ID":438981,"pref_name":"QUINOXALINE1","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NSC-693868","mergeMOA":"CDK inhibitor; GSK-3 inhibitor","mergeTargets":"CDK5; GSK3A; CDK1","Ntar":3,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Anchoring of the basal body to the plasma membrane; Axon guidance; CRMPs in Sema3A signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Cyclin A/B1/B2 associated events during G2/M transition; DARPP-32 events; Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Hemostasis; IRE1alpha activates chaperones; Infection with Mycobacterium tuberculosis; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Intracellular signaling by second messengers; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Maturation of nucleoprotein; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; NGF-stimulated transcription; Nervous system development; Neurodegenerative Diseases; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Phosphorylation of Emi1; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; RAF-independent MAPK1/3 activation; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; Response of Mtb to phagocytosis; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Semaphorin interactions; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Suppression of apoptosis; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Unfolded Protein Response (UPR); XBP1(S) activates chaperone genes"}
{"pert_id":"BRD-K82731415","pert_iname":"olomoucine","canonical_smiles":"Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12","inchi_key":"GTVPOLSIJWJJNY-UHFFFAOYSA-N","target":"CDK2; CDK5; CDK1","MOA":"CDK inhibitor","is_touchstone":1,"pubchem_cid":"4592","chembl_id":"CHEMBL280074","molregno":14090,"PubChem_ID":4592,"DrugBank_ID":"DB02116","pref_name":"OLOMOUCINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"olomoucine","MOAclue":"CDK inhibitor","mergeMOA":"CDK inhibitor","t_gn_sym":"CDK1; CDK2; CDK5; MAPK3","mergeTargets":"CDK2; CDK5; CDK1; MAPK3","Ntar":4,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of NMDA receptors and postsynaptic events; Activation of the AP-1 family of transcription factors; Activation of the pre-replicative complex; Advanced glycosylation endproduct receptor signaling; Anchoring of the basal body to the plasma membrane; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptotic factor-mediated response; Axon guidance; CDK-mediated phosphorylation and removal of Cdc6; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CRMPs in Sema3A signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromosome Maintenance; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extension of Telomeres; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; FCGR3A-mediated phagocytosis; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of apoptosome; Frs2-mediated activation; G alpha (i) signalling events; G alpha (q) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Insulin receptor signalling cascade; Interferon Signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Meiosis; Meiotic recombination; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NGF-stimulated transcription; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Neurodegenerative Diseases; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Nuclear events stimulated by ALK signaling in cancer; Oncogene Induced Senescence; Oncogenic MAPK signaling; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; PTK6 Regulates Cell Cycle; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Post-translational protein modification; Processing of DNA double-strand break ends; Programmed Cell Death; Prolonged ERK activation events; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of HSF1-mediated heat shock response; Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of actin dynamics for phagocytic cup formation; Regulation of mitotic cell cycle; Regulation of the apoptosome activity; Reproduction; Resolution of Sister Chromatid Cohesion; Response of Mtb to phagocytosis; S Phase; SCF(Skp2)-mediated degradation of p27/p21; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal attenuation; Signal transduction by L1; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Spry regulation of FGF signaling; Suppression of apoptosis; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Transmission across Chemical Synapses; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K51313569","pert_iname":"palbociclib","canonical_smiles":"CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O","inchi_key":"AHJRHEGDXFFMBM-UHFFFAOYSA-N","target":"CDK4; CDK6","MOA":"CDK inhibitor","is_touchstone":1,"pubchem_cid":"5330286","chembl_id":"CHEMBL189963","molregno":319858,"PubChem_ID":5330286,"DrugBank_ID":"DB09073","pref_name":"PALBOCICLIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2015,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2012,"availability_type":1,"usan_stem":"-ciclib","usan_stem_definition":"cyclin dependent kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"CDK6/cyclin D1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"palbociclib","MOAclue":"CDK inhibitor","mergeMOA":"CDK inhibitor; CDK6/cyclin D1 inhibitor","t_gn_sym":"CCND3; CDK4; CDK6","mergeTargets":"CDK4; CDK6; CCND3","Ntar":3,"isLAD":false,"Target_pathway":"Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Developmental Biology; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; G1 Phase; G1/S Transition; Gene expression (Transcription); Generic Transcription Pathway; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Meiosis; Meiotic recombination; Mitotic G1 phase and G1/S transition; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; PTK6 Regulates Cell Cycle; RMTs methylate histone arginines; RNA Polymerase II Transcription; Regulation of RUNX1 Expression and Activity; Reproduction; S Phase; SCF(Skp2)-mediated degradation of p27/p21; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Ubiquitin-dependent degradation of Cyclin D"}
{"pert_id":"BRD-K64800655","pert_iname":"PHA-793887","canonical_smiles":"CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C","inchi_key":"HUXYBQXJVXOMKX-UHFFFAOYSA-N","target":"CDK2; CDK4; CDK5; CDK7; CDK9; CDK1","MOA":"CDK inhibitor","is_touchstone":1,"pubchem_cid":"46191454","chembl_id":"CHEMBL1230607","molregno":692957,"PubChem_ID":46191454,"DrugBank_ID":"DB12686","pref_name":"PHA-793887","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Cyclin-dependent kinase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"PHA-793887","MOAclue":"CDK inhibitor","mergeMOA":"CDK inhibitor; Cyclin-dependent kinase inhibitor","t_gn_sym":"CCND1; CCNE1; CDK1; CDK2; CDK4; CDK5; CDK7; CDK9","mergeTargets":"CDK2; CDK4; CDK5; CDK7; CDK9; CDK1; CCND1; CCNE1","Ntar":8,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of the pre-replicative complex; Anchoring of the basal body to the plasma membrane; Association of TriC/CCT with target proteins during biosynthesis; Axon guidance; CDK-mediated phosphorylation and removal of Cdc6; CRMPs in Sema3A signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperonin-mediated protein folding; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Diseases of programmed cell death; Dual incision in TC-NER; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extension of Telomeres; Extra-nuclear estrogen signaling; Factors involved in megakaryocyte development and platelet production; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of Incision Complex in GG-NER; Formation of RNA Pol II elongation complex; Formation of TC-NER Pre-Incision Complex; Formation of the Early Elongation Complex; Formation of the HIV-1 Early Elongation Complex; G alpha (i) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GPCR downstream signalling; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV Transcription Initiation; HIV elongation arrest and recovery; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; Immune System; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Interactions of Tat with host cellular proteins; Interleukin-4 and Interleukin-13 signaling; Late Phase of HIV Life Cycle; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Meiosis; Meiotic recombination; Metabolism of RNA; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; NGF-stimulated transcription; Negative epigenetic regulation of rRNA expression; Nervous system development; Neurodegenerative Diseases; NoRC negatively regulates rRNA expression; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Nucleotide Excision Repair; Oncogene Induced Senescence; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PTK6 Regulates Cell Cycle; Pausing and recovery of HIV elongation; Pausing and recovery of Tat-mediated HIV elongation; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Processing of DNA double-strand break ends; Protein folding; RAF-independent MAPK1/3 activation; RHOBTB3 ATPase cycle; RMTs methylate histone arginines; RNA Pol II CTD phosphorylation and interaction with CE; RNA Pol II CTD phosphorylation and interaction with CE during HIV infection; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Escape; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase I Transcription Termination; RNA Polymerase II HIV Promoter Escape; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Promoter Escape; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA Polymerase II Transcription Initiation; RNA Polymerase II Transcription Initiation And Promoter Clearance; RNA Polymerase II Transcription Pre-Initiation And Promoter Opening; RNA polymerase II transcribes snRNA genes; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX1 Expression and Activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Tat-mediated HIV elongation arrest and recovery; Tat-mediated elongation of the HIV-1 transcript; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcription of the HIV genome; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Ubiquitin-dependent degradation of Cyclin D; mRNA Capping; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K60997853","pert_iname":"PHA-848125","canonical_smiles":"CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc-21","inchi_key":"RXZMYLDMFYNEIM-UHFFFAOYSA-N","target":"CDK2; CDK4; NTRK1; CDK1","MOA":"CDK inhibitor; Growth factor receptor inhibitor","NameAliasMer":"PHA-848125","mergeMOA":"CDK inhibitor; Growth factor receptor inhibitor","mergeTargets":"CDK2; CDK4; NTRK1; CDK1","Ntar":4,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; ARMS-mediated activation; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of TRKA receptors; Activation of the pre-replicative complex; Anchoring of the basal body to the plasma membrane; CDK-mediated phosphorylation and removal of Cdc6; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deubiquitination; Developmental Biology; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extension of Telomeres; Factors involved in megakaryocyte development and platelet production; Frs2-mediated activation; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Initiation of Nuclear Envelope (NE) Reformation; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Meiosis; Meiotic recombination; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; NGF-independant TRKA activation; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Pore Complex (NPC) Disassembly; Oncogene Induced Senescence; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI3K/AKT activation; PLC-gamma1 signalling; PTK6 Regulates Cell Cycle; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; Processing of DNA double-strand break ends; Prolonged ERK activation events; RAF-independent MAPK1/3 activation; RMTs methylate histone arginines; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; Retrograde neurotrophin signalling; S Phase; SCF(Skp2)-mediated degradation of p27/p21; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRKA activation by NGF; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Ubiquitin-dependent degradation of Cyclin D; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K50836978","pert_iname":"purvalanol-a","canonical_smiles":"CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1","inchi_key":"PMXCMJLOPOFPBT-HNNXBMFYSA-N","target":"CDK2; CDK4; CDK5; CDK1","MOA":"CDK inhibitor; DYRK inhibitor","is_touchstone":1,"pubchem_cid":"456214","chembl_id":"CHEMBL23327","molregno":31153,"PubChem_ID":456214,"DrugBank_ID":"DB04751","pref_name":"PURVALANOLA","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"purvalanol-a","MOAclue":"CDK inhibitor; DYRK inhibitor","mergeMOA":"CDK inhibitor; DYRK inhibitor","t_gn_sym":"CCND1; CCNE1; CDK1; CDK2; CDK4; CDK5; CSNK1G3; RPS6KA1; SRC","mergeTargets":"CDK2; CDK4; CDK5; CDK1; CCND1; CCNE1; CSNK1G3; RPS6KA1; SRC","Ntar":9,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of NMDA receptors and postsynaptic events; Activation of the pre-replicative complex; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Association of TriC/CCT with target proteins during biosynthesis; Autophagy; Axon guidance; C-type lectin receptors (CLRs); CD28 co-stimulation; CDK-mediated phosphorylation and removal of Cdc6; CLEC7A (Dectin-1) signaling; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperonin-mediated protein folding; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DARPP-32 events; DCC mediated attractive signaling; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB4 signaling; Downstream signal transduction; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERK/MAPK targets; ESR-mediated signaling; Ephrin signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extension of Telomeres; Extra-nuclear estrogen signaling; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Integrin signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Meiosis; Meiotic recombination; Membrane Trafficking; Metabolism of proteins; Mitophagy; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NGF-stimulated transcription; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neurodegenerative Diseases; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Nuclear signaling by ERBB4; Oncogene Induced Senescence; Oncogenic MAPK signaling; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTK6 Regulates Cell Cycle; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Processing of DNA double-strand break ends; Protein folding; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHOBTB3 ATPase cycle; RHOU GTPase cycle; RMTs methylate histone arginines; RNA Polymerase II Transcription; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Receptor Mediated Mitophagy; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Recycling pathway of L1; Regulation of APC/C activators between G1/S and early anaphase; Regulation of KIT signaling; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; S Phase; SCF(Skp2)-mediated degradation of p27/p21; Selective autophagy; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MET; Signaling by NOTCH; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Spry regulation of FGF signaling; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Ubiquitin-dependent degradation of Cyclin D; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; p130Cas linkage to MAPK signaling for integrins; p38MAPK events; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K07691486","pert_iname":"roscovitine","canonical_smiles":"CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1","inchi_key":"BTIHMVBBUGXLCJ-OAHLLOKOSA-N","target":"CDK2; CDK7; CDK9","MOA":"CDK inhibitor","is_touchstone":1,"pubchem_cid":"160355","chembl_id":"CHEMBL14762","molregno":14221,"PubChem_ID":160355,"DrugBank_ID":"DB06195","pref_name":"SELICICLIB","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-ciclib","usan_stem_definition":"cyclin dependent kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Cyclin-dependent kinase 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"roscovitine","MOAclue":"CDK inhibitor","mergeMOA":"CDK inhibitor; Cyclin-dependent kinase 1 inhibitor","t_gn_sym":"CCNA1; CDK1; CDK2; CDK5; CDK5R1; CDK7; CDK9","mergeTargets":"CDK2; CDK7; CDK9; CCNA1; CDK1; CDK5; CDK5R1","Ntar":7,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of the pre-replicative complex; Anchoring of the basal body to the plasma membrane; Axon guidance; CDK-mediated phosphorylation and removal of Cdc6; CRMPs in Sema3A signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromosome Maintenance; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; Dual incision in TC-NER; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; Extension of Telomeres; Factors involved in megakaryocyte development and platelet production; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of Incision Complex in GG-NER; Formation of RNA Pol II elongation complex; Formation of TC-NER Pre-Incision Complex; Formation of the Early Elongation Complex; Formation of the HIV-1 Early Elongation Complex; G alpha (i) signalling events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GPCR downstream signalling; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV Transcription Initiation; HIV elongation arrest and recovery; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Interactions of Tat with host cellular proteins; Late Phase of HIV Life Cycle; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Meiosis; Meiotic recombination; Metabolism of RNA; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; NGF-stimulated transcription; Negative epigenetic regulation of rRNA expression; Nervous system development; Neurodegenerative Diseases; NoRC negatively regulates rRNA expression; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Nucleotide Excision Repair; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PTK6 Regulates Cell Cycle; Pausing and recovery of HIV elongation; Pausing and recovery of Tat-mediated HIV elongation; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; Processing of DNA double-strand break ends; RAF-independent MAPK1/3 activation; RNA Pol II CTD phosphorylation and interaction with CE; RNA Pol II CTD phosphorylation and interaction with CE during HIV infection; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Escape; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase I Transcription Termination; RNA Polymerase II HIV Promoter Escape; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Promoter Escape; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA Polymerase II Transcription Initiation; RNA Polymerase II Transcription Initiation And Promoter Clearance; RNA Polymerase II Transcription Pre-Initiation And Promoter Opening; RNA polymerase II transcribes snRNA genes; RUNX1 regulates transcription of genes involved in differentiation of HSCs; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Tat-mediated HIV elongation arrest and recovery; Tat-mediated elongation of the HIV-1 transcript; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcription of the HIV genome; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Ub-specific processing proteases; mRNA Capping; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K14560436","pert_iname":"TG-02","canonical_smiles":"CN1CC=CCCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2","inchi_key":"VXBAJLGYBMTJCY-NSCUHMNNSA-N","target":"CDK2; CDK7; CDK9; FLT3; JAK2; CDK1","MOA":"CDK inhibitor; JAK inhibitor; FLT3 inhibitor","NameAliasMer":"TG-02","mergeMOA":"CDK inhibitor; JAK inhibitor; FLT3 inhibitor","mergeTargets":"CDK2; CDK7; CDK9; FLT3; JAK2; CDK1","Ntar":6,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of the pre-replicative complex; Anchoring of the basal body to the plasma membrane; CDK-mediated phosphorylation and removal of Cdc6; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Constitutive Signaling by Aberrant PI3K in Cancer; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Depolymerisation of the Nuclear Lamina; Deubiquitination; Developmental Biology; Disease; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of FLT3 mutants; Dual incision in TC-NER; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; ESR-mediated signaling; Epigenetic regulation of gene expression; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Estrogen-dependent gene expression; Extension of Telomeres; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of Incision Complex in GG-NER; Formation of RNA Pol II elongation complex; Formation of TC-NER Pre-Incision Complex; Formation of the Early Elongation Complex; Formation of the HIV-1 Early Elongation Complex; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV Transcription Initiation; HIV elongation arrest and recovery; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; IGF1R signaling cascade; IL-6-type cytokine receptor ligand interactions; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Insulin receptor signalling cascade; Interactions of Tat with host cellular proteins; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; Late Phase of HIV Life Cycle; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Meiosis; Meiotic recombination; Metabolism of RNA; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; Negative epigenetic regulation of rRNA expression; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; NoRC negatively regulates rRNA expression; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Pore Complex (NPC) Disassembly; Nucleotide Excision Repair; Oncogenic MAPK signaling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTK6 Regulates Cell Cycle; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pausing and recovery of HIV elongation; Pausing and recovery of Tat-mediated HIV elongation; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Post-translational protein modification; Potential therapeutics for SARS; Processing of DNA double-strand break ends; Prolactin receptor signaling; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RMTs methylate histone arginines; RNA Pol II CTD phosphorylation and interaction with CE; RNA Pol II CTD phosphorylation and interaction with CE during HIV infection; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Escape; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase I Transcription Termination; RNA Polymerase II HIV Promoter Escape; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Promoter Escape; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA Polymerase II Transcription Initiation; RNA Polymerase II Transcription Initiation And Promoter Clearance; RNA Polymerase II Transcription Pre-Initiation And Promoter Opening; RNA polymerase II transcribes snRNA genes; RUNX1 regulates transcription of genes involved in differentiation of HSCs; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of IFNG signaling; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; Resolution of Sister Chromatid Cohesion; S Phase; SARS-CoV Infections; SCF(Skp2)-mediated degradation of p27/p21; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Tat-mediated HIV elongation arrest and recovery; Tat-mediated elongation of the HIV-1 transcript; Telomere Extension By Telomerase; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcription of the HIV genome; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; mRNA Capping; midostaurin-resistant FLT3 mutants; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-U86686840","pert_iname":"AZD-7762","canonical_smiles":"C1C[C@H](CNC1)NC(=O)C2=C(C=C(S2)C3=CC(=CC=C3)F)NC(=O)N","inchi_key":"IAYGCINLNONXHY-GFCCVEGCSA-N","target":"CHEK1; CHEK2","MOA":"CHK inhibitor","is_touchstone":1,"pubchem_cid":"67077825","chembl_id":"CHEMBL4117984","molregno":2257335,"PubChem_ID":67077825,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AZD-7762","MOAclue":"CHK inhibitor","mergeMOA":"CHK inhibitor","t_gn_sym":"CHEK1; CHEK2","mergeTargets":"CHEK1; CHEK2","Ntar":2,"isLAD":false,"Target_pathway":"Activation of ATR in response to replication stress; Cell Cycle; Cell Cycle Checkpoints; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; RNA Polymerase II Transcription; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Stabilization of p53; TP53 Regulates Transcription of DNA Repair Genes; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K46056750","pert_iname":"AZD-7762","canonical_smiles":"NC(=O)Nc1cc(sc1C(=O)N[C@@H]1CCCNC1)-c1cccc(F)c1","inchi_key":"IAYGCINLNONXHY-GFCCVEGCSA-N","target":"CHEK1; CHEK2","MOA":"CHK inhibitor","is_touchstone":1,"pubchem_cid":"67077825","chembl_id":"CHEMBL4117984","molregno":2257335,"PubChem_ID":67077825,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AZD-7762","MOAclue":"CHK inhibitor","mergeMOA":"CHK inhibitor","t_gn_sym":"CHEK1; CHEK2","mergeTargets":"CHEK1; CHEK2","Ntar":2,"isLAD":false,"Target_pathway":"Activation of ATR in response to replication stress; Cell Cycle; Cell Cycle Checkpoints; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; RNA Polymerase II Transcription; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Stabilization of p53; TP53 Regulates Transcription of DNA Repair Genes; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K86525559","pert_iname":"AZD-7762","canonical_smiles":"NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1cccc(F)c1","inchi_key":"IAYGCINLNONXHY-LBPRGKRZSA-N","target":"CHEK1; CHEK2","MOA":"CHK inhibitor","is_touchstone":1,"pubchem_cid":"67077825","chembl_id":"CHEMBL4117984","molregno":2257335,"PubChem_ID":67077825,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AZD-7762","MOAclue":"CHK inhibitor","mergeMOA":"CHK inhibitor","t_gn_sym":"CHEK1; CHEK2","mergeTargets":"CHEK1; CHEK2","Ntar":2,"isLAD":false,"Target_pathway":"Activation of ATR in response to replication stress; Cell Cycle; Cell Cycle Checkpoints; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; RNA Polymerase II Transcription; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Stabilization of p53; TP53 Regulates Transcription of DNA Repair Genes; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K02241333","pert_iname":"CHIR-124","canonical_smiles":"Clc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@@H]3CN4CCC3CC4)c2c1","inchi_key":"MOVBBVMDHIRCTG-LJQANCHMSA-N","target":"CHEK1","MOA":"CHK inhibitor","NameAliasMer":"CHIR-124","mergeMOA":"CHK inhibitor","mergeTargets":"CHEK1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of ATR in response to replication stress; Cell Cycle; Cell Cycle Checkpoints; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; DNA Double-Strand Break Repair; DNA Repair; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; TP53 Regulates Transcription of DNA Repair Genes; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K03063480","pert_iname":"PF-477736","canonical_smiles":"Cn1cc(cn1)-c1[nH]c2cc(NC(=O)[C@H](N)C3CCCCC3)cc3c2c1cn[nH]c3=O","inchi_key":"NDEXUOWTGYUVGA-LJQANCHMSA-N","target":"CHEK1","MOA":"CHK inhibitor","is_touchstone":0,"pubchem_cid":"16750408","NameAliasMer":"PF-477736","mergeMOA":"CHK inhibitor","mergeTargets":"CHEK1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of ATR in response to replication stress; Cell Cycle; Cell Cycle Checkpoints; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; DNA Double-Strand Break Repair; DNA Repair; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; TP53 Regulates Transcription of DNA Repair Genes; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-A06352508","pert_iname":"SB-218078","canonical_smiles":"O=C1NC(=O)c2c1c1c3ccccc3n3C4CCC(O4)n4c5ccccc5c2c4c13","inchi_key":"OTPNDVKVEAIXTI-UHFFFAOYSA-N","target":"CHEK1","MOA":"CHK inhibitor","is_touchstone":1,"pubchem_cid":"3387354","chembl_id":"CHEMBL304428","molregno":96627,"PubChem_ID":3387354,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-218078","MOAclue":"CHK inhibitor","mergeMOA":"CHK inhibitor","t_gn_sym":"CHEK1","mergeTargets":"CHEK1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of ATR in response to replication stress; Cell Cycle; Cell Cycle Checkpoints; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; DNA Double-Strand Break Repair; DNA Repair; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; TP53 Regulates Transcription of DNA Repair Genes; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K75009076","pert_iname":"SCH-900776","canonical_smiles":"Cn1cc(cn1)-c1cnn2c(N)c(Br)c(nc12)[C@@H]1CCCNC1","inchi_key":"GMIZZEXBPRLVIV-SECBINFHSA-N","target":"CHEK1","MOA":"CHK inhibitor","NameAliasMer":"SCH-900776","mergeMOA":"CHK inhibitor","mergeTargets":"CHEK1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of ATR in response to replication stress; Cell Cycle; Cell Cycle Checkpoints; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; DNA Double-Strand Break Repair; DNA Repair; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; TP53 Regulates Transcription of DNA Repair Genes; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-A81377415","pert_iname":"BRD-A81377415","canonical_smiles":"C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)C1CCOC1","inchi_key":"ADJWQFUAOONPHD-UHFFFAOYSA-N","target":"CLK1; DYRK1A; CLK4; DYRK1B","MOA":"CLK inhibitor; DYRK inhibitor","is_touchstone":0,"pubchem_cid":"60138070","NameAliasMer":"BRD-A81377415","mergeMOA":"CLK inhibitor; DYRK inhibitor","mergeTargets":"CLK1; DYRK1A; CLK4; DYRK1B","Ntar":4,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-K68783079","pert_iname":"BRD-K68783079","canonical_smiles":"Cc1nc(CNc2ncnc3ccc(cc23)-c2ccc3OCOc3c2)cs1","inchi_key":"LELRIWOVACJYND-UHFFFAOYSA-N","target":"CLK1; DYRK1A; CLK4","MOA":"CLK inhibitor; DYRK inhibitor","is_touchstone":0,"pubchem_cid":"60138079","NameAliasMer":"BRD-K68783079","mergeMOA":"CLK inhibitor; DYRK inhibitor","mergeTargets":"CLK1; DYRK1A; CLK4","Ntar":3,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-K64835161","pert_iname":"ML-167","canonical_smiles":"Cc1ccc(CNc2ncnc3ccc(cc23)-c2ccc(CO)o2)o1","inchi_key":"ROCFOIBAEVAOLQ-UHFFFAOYSA-N","target":"CLK1; DYRK1A; CLK4; DYRK1B","MOA":"CLK inhibitor; DYRK inhibitor","is_touchstone":1,"pubchem_cid":"56643210","NameAliasMer":"ML-167","mergeMOA":"CLK inhibitor; DYRK inhibitor","mergeTargets":"CLK1; DYRK1A; CLK4; DYRK1B","Ntar":4,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-K97072811","pert_iname":"TG-003","canonical_smiles":"CCN1C(Sc2ccc(OC)cc12)=CC(C)=O","inchi_key":"BGVLELSCIHASRV-QPEQYQDCSA-N","target":"CLK1; DYRK1A; CLK4; DYRK1B","MOA":"CLK inhibitor","NameAliasMer":"TG-003","mergeMOA":"CLK inhibitor","mergeTargets":"CLK1; DYRK1A; CLK4; DYRK1B","Ntar":4,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-K92571446","pert_iname":"WZ-3105","canonical_smiles":"CC(C)n1cnc2c(Nc3cccc(NC(=O)C=C)c3)nc(N[C@H]3CC[C@@H](CC3)N(C)C)nc12","inchi_key":"DGEBYERMQBTMHV-IRJFHVNHSA-N","target":"CLK2; CSNK1E; FLT3; ULK1","MOA":"CLK inhibitor","is_touchstone":0,"pubchem_cid":"42628507","chembl_id":"CHEMBL3184322","molregno":1673613,"PubChem_ID":42628507,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WZ-3105","mergeMOA":"CLK inhibitor","mergeTargets":"CLK2; CSNK1E; FLT3; ULK1","Ntar":4,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Autophagy; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Circadian Clock; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of FLT3 mutants; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; G2/M Transition; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Insulin receptor signalling cascade; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Macroautophagy; Major pathway of rRNA processing in the nucleolus and cytosol; Membrane Trafficking; Metabolism of RNA; Mitophagy; Mitotic G2-G2/M phases; Mitotic Prometaphase; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Organelle biogenesis and maintenance; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAB GEFs exchange GTP for GDP on RABs; RAF/MAP kinase cascade; Rab regulation of trafficking; Receptor Mediated Mitophagy; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Selective autophagy; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by WNT; TBC/RABGAPs; TCF dependent signaling in response to WNT; Vesicle-mediated transport; WNT mediated activation of DVL; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; rRNA processing; rRNA processing in the nucleus and cytosol; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K19507340","pert_iname":"megestrol-acetate","canonical_smiles":"CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O","inchi_key":"RQZAXGRLVPAYTJ-GQFGMJRRSA-N","target":"PGR","MOA":"DNA inhibitor; Steroidal progestin; Progesterone receptor agonist","is_touchstone":1,"pubchem_cid":"6710729","NameAliasMer":"megestrol-acetate","mergeMOA":"DNA inhibitor; Steroidal progestin; Progesterone receptor agonist","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K36234266","pert_iname":"carmustine","canonical_smiles":"[O-][N+]N(CCCl)C(=O)NCCCl","inchi_key":"DLGOEMSEDOSKAD-UHFFFAOYSA-N","target":"GSR","MOA":"DNA inhibitor; DNA alkylating agent","NameAliasMer":"carmustine","mergeMOA":"DNA inhibitor; DNA alkylating agent","t_gn_sym":"GSR","mergeTargets":"GSR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Detoxification of Reactive Oxygen Species; Gene expression (Transcription); Generic Transcription Pathway; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of amino acids and derivatives; Metabolism of ingested H2SeO4 and H2SeO3 into H2Se; Metabolism of nucleotides; RNA Polymerase II Transcription; Selenoamino acid metabolism; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K00077635","pert_iname":"estramustine-phosphate","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OP(O)(O)=O","inchi_key":"ADFOJJHRTBFFOF-RBRWEJTLSA-N","target":"ESR1; ESR2; MAP1A; MAP2","MOA":"DNA inhibitor; DNA alkylating agent; Microtubule inhibitor; DNA synthesis inhibitor; Estrogen receptor agonist","NameAliasMer":"estramustine-phosphate","mergeMOA":"DNA inhibitor; DNA alkylating agent; Microtubule inhibitor; DNA synthesis inhibitor; Estrogen receptor agonist","mergeTargets":"ESR1; ESR2; MAP1A; MAP2","Ntar":4,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-A35989968","pert_iname":"megestrol-acetate","canonical_smiles":"CC(=O)O[C@@]1(CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C)C(C)=O","inchi_key":"RQZAXGRLVPAYTJ-VSUSFZLSSA-N","target":"PGR","MOA":"DNA inhibitor; Steroidal progestin; Progesterone receptor agonist","is_touchstone":1,"pubchem_cid":"6710729","NameAliasMer":"megestrol-acetate","mergeMOA":"DNA inhibitor; Steroidal progestin; Progesterone receptor agonist","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K52020312","pert_iname":"metronidazole","canonical_smiles":"Cc1ncc(n1CCO)[N+]([O-])=O","inchi_key":"VAOCPAMSLUNLGC-UHFFFAOYSA-N","target":"CYP2C9; CYP3A4","MOA":"DNA inhibitor","is_touchstone":1,"pubchem_cid":"4173","chembl_id":"CHEMBL137","molregno":27912,"PubChem_ID":4173,"DrugBank_ID":"DB00916","pref_name":"METRONIDAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1963,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"usan_stem":"-nidazole","usan_stem_definition":"antiprotozoal substances (metronidazole type)","indication_class":"Antibacterial,Antiprotozoal (trichomonas)","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Generates free radicals causing DNA damage in trichomonas + bacterial species.  In H. Pylori infections the oxygen-insensitive NADPH nitroreductase enzymes responsible for metabolite generation are normally found mutated in resistant strains (PMID: 10960092)","NameAliasMer":"metronidazole","MOAclue":"DNA inhibitor; Antiprotozoal","mergeMOA":"DNA inhibitor; Antiprotozoal","t_gn_sym":"CYP2C8; CYP2E1; CYP3A5; CYP3A7; CYP51A1","mergeTargets":"CYP2C9; CYP3A4; CYP2C8; CYP2E1; CYP3A5; CYP3A7; CYP51A1","Ntar":7,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Fatty acid metabolism; Metabolism; Metabolism of lipids; Metabolism of steroids; Nervous system development; Phase I - Functionalization of compounds; Regulation of cholesterol biosynthesis by SREBP (SREBF); Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K72951360","pert_iname":"valrubicin","canonical_smiles":"CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1","inchi_key":"ZOCKGBMQLCSHFP-KQRAQHLDSA-N","target":"TOP2A","MOA":"DNA inhibitor; Topoisomerase inhibitor","NameAliasMer":"valrubicin","mergeMOA":"DNA inhibitor; Topoisomerase inhibitor","t_gn_sym":"TOP2A","mergeTargets":"TOP2A","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K67680372","pert_iname":"CI-966","canonical_smiles":"OC(=O)C1=CCCN(CCOC(c2ccc(cc2)C(F)(F)F)c2ccc(cc2)C(F)(F)F)C1","inchi_key":"CMHQDSBIBSKHFP-UHFFFAOYSA-N","target":"SLC6A1","MOA":"GAT inhibitor","is_touchstone":1,"pubchem_cid":"198692","chembl_id":"CHEMBL542207","molregno":546776,"PubChem_ID":198692,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CI-966","MOAclue":"GAT inhibitor","mergeMOA":"GAT inhibitor","t_gn_sym":"SLC6A1","mergeTargets":"SLC6A1","Ntar":1,"isLAD":false,"Target_pathway":"GABA synthesis, release, reuptake and degradation; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Reuptake of GABA; SLC-mediated transmembrane transport; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K85015012","pert_iname":"NNC-05-2090","canonical_smiles":"COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1","inchi_key":"XZZYCJOGZYEPPW-UHFFFAOYSA-N","target":"SLC6A12","MOA":"GAT inhibitor; GABA uptake inhibitor","is_touchstone":1,"pubchem_cid":"9888030","chembl_id":"CHEMBL1446457","molregno":870341,"PubChem_ID":9888030,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NNC-05-2090","MOAclue":"GAT inhibitor; GABA uptake inhibitor","mergeMOA":"GAT inhibitor; GABA uptake inhibitor","t_gn_sym":"SLC6A11; SLC6A12; SLC6A13","mergeTargets":"SLC6A12; SLC6A11; SLC6A13","Ntar":3,"isLAD":false,"Target_pathway":"Amino acid transport across the plasma membrane; Creatine metabolism; GABA synthesis, release, reuptake and degradation; Metabolism; Metabolism of amino acids and derivatives; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Reuptake of GABA; SLC-mediated transmembrane transport; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K42221274","pert_iname":"NNC-711","canonical_smiles":"OC(=O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1","inchi_key":"NGNALWDRPKNJGR-UHFFFAOYSA-N","target":"SLC6A1","MOA":"GAT inhibitor","is_touchstone":1,"pubchem_cid":"4515","chembl_id":"CHEMBL473104","molregno":454742,"PubChem_ID":4515,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NNC-711","MOAclue":"GAT inhibitor","mergeMOA":"GAT inhibitor","t_gn_sym":"SIGMAR1; SLC6A1","mergeTargets":"SLC6A1; SIGMAR1","Ntar":2,"isLAD":false,"Target_pathway":"Disease; GABA synthesis, release, reuptake and degradation; Infectious disease; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Potential therapeutics for SARS; Reuptake of GABA; SARS-CoV Infections; SLC-mediated transmembrane transport; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K30466858","pert_iname":"ellagic-acid","canonical_smiles":"Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O","inchi_key":"AFSDNFLWKVMVRB-UHFFFAOYSA-N","target":"CA14; SYK; CA1; CA2; CA4; CA6; CA9; CA12","MOA":"HCV inhibitor; HIV integrase inhibitor; Beta-secretase inhibitor; Aldose reductase inhibitor; Reverse transcriptase inhibitor; Glutathione transferase inhibitor; Quorum sensing signaling modulator","is_touchstone":0,"pubchem_cid":"5281855","chembl_id":"CHEMBL6246","molregno":148,"PubChem_ID":5281855,"DrugBank_ID":"DB08846","pref_name":"ELLAGIC ACID","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"ellagic-acid","mergeMOA":"HCV inhibitor; HIV integrase inhibitor; Beta-secretase inhibitor; Aldose reductase inhibitor; Reverse transcriptase inhibitor; Glutathione transferase inhibitor; Quorum sensing signaling modulator","mergeTargets":"CA14; SYK; CA1; CA2; CA4; CA6; CA9; CA12","Ntar":8,"isLAD":true,"Target_pathway":"Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Dectin-2 family; Disease; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; GPVI-mediated activation cascade; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Hemostasis; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Innate Immune System; Integrin signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Metabolism; O2/CO2 exchange in erythrocytes; Parasite infection; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of actin dynamics for phagocytic cup formation; Regulation of gene expression by Hypoxia-inducible Factor; Regulation of signaling by CBL; Reversible hydration of carbon dioxide; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by CSF3 (G-CSF); Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); Transport of small molecules"}
{"pert_id":"BRD-K86727142","pert_iname":"embelin","canonical_smiles":"CCCCCCCCCCCC1C(=O)C(=O)CC(=O)C1=O","inchi_key":"FNQDSLSOLMXCMU-UHFFFAOYSA-N","target":"XIAP","MOA":"HCV inhibitor; XIAP inhibitor","is_touchstone":1,"pubchem_cid":"44483355","NameAliasMer":"embelin","MOAclue":"HCV inhibitor; XIAP inhibitor","mergeMOA":"HCV inhibitor; XIAP inhibitor","t_gn_sym":"SERPINE1","mergeTargets":"XIAP; SERPINE1","Ntar":2,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptotic factor-mediated response; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Circadian Clock; Cytochrome c-mediated apoptotic response; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Dissolution of Fibrin Clot; ECM proteoglycans; Extracellular matrix organization; Formation of apoptosome; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; PIP3 activates AKT signaling; PTEN Regulation; Platelet activation, signaling and aggregation; Platelet degranulation; Programmed Cell Death; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; Regulated Necrosis; Regulation of PTEN localization; Regulation of PTEN stability and activity; Regulation of TNFR1 signaling; Regulation of necroptotic cell death; Regulation of the apoptosome activity; Response to elevated platelet cytosolic Ca2+; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; TNF signaling; TNFR1-induced NFkappaB signaling pathway; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer"}
{"pert_id":"BRD-A68493689","pert_iname":"simeprevir","canonical_smiles":"COc1ccc2c(O[C@@H]3C[C@@H]4C(C3)C(=O)N(C)CCCCC=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C","inchi_key":"JTZZSQYMACOLNN-SNWGISBASA-N","target":"CYP1A2; CYP3A4","MOA":"HCV inhibitor","NameAliasMer":"simeprevir","mergeMOA":"HCV inhibitor","mergeTargets":"CYP1A2; CYP3A4","Ntar":2,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Metabolism; Metabolism of lipids; Methylation; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K70463136","pert_iname":"BAY-87-2243","canonical_smiles":"Cc1cc(nn1Cc1ccnc(c1)N1CCN(CC1)C1CC1)-c1nc(no1)-c1ccc(OC(F)(F)F)cc1","inchi_key":"CDJNNOJINJAXPV-UHFFFAOYSA-N","target":"HIF1A","MOA":"HIF inhibitor","NameAliasMer":"BAY-87-2243","mergeMOA":"HIF inhibitor","mergeTargets":"HIF1A","Ntar":1,"isLAD":false,"Target_pathway":"Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytokine Signaling in Immune system; Deubiquitination; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism of proteins; NOTCH1 Intracellular Domain Regulates Transcription; Neddylation; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PTK6 Expression; PTK6 promotes HIF1A stabilization; Post-translational protein modification; Regulation of gene expression by Hypoxia-inducible Factor; STAT3 nuclear events downstream of ALK signaling; Signal Transduction; Signaling by ALK; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Ub-specific processing proteases"}
{"pert_id":"BRD-K88551539","pert_iname":"CAY-10585","canonical_smiles":"COC(=O)c1ccc(O)c(NC(=O)COc2ccc(cc2)C2C3CC4CC(C3)CC2C4)c1","inchi_key":"CSCOJWVRGOZGPK-UHFFFAOYSA-N","target":"HIF1A","MOA":"HIF modulator","is_touchstone":1,"pubchem_cid":"35028748","NameAliasMer":"CAY-10585","MOAclue":"HIF modulator","mergeMOA":"HIF modulator","t_gn_sym":"HIF1A","mergeTargets":"HIF1A","Ntar":1,"isLAD":false,"Target_pathway":"Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytokine Signaling in Immune system; Deubiquitination; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism of proteins; NOTCH1 Intracellular Domain Regulates Transcription; Neddylation; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PTK6 Expression; PTK6 promotes HIF1A stabilization; Post-translational protein modification; Regulation of gene expression by Hypoxia-inducible Factor; STAT3 nuclear events downstream of ALK signaling; Signal Transduction; Signaling by ALK; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Ub-specific processing proteases"}
{"pert_id":"BRD-K44432556","pert_iname":"VU-0418946-1","canonical_smiles":"C(Nc1nc(nnc1-c1ccccc1)-c1ccccn1)c1ccc(cc1)-c1ccccc1","inchi_key":"QNRODODTMXCRKU-UHFFFAOYSA-N","target":"HIF1A","MOA":"HIF modulator","is_touchstone":1,"pubchem_cid":"46742353","chembl_id":"CHEMBL2144958","molregno":1416909,"PubChem_ID":46742353,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"VU-0418946-1","MOAclue":"HIF modulator","mergeMOA":"HIF modulator","t_gn_sym":"HIF1A","mergeTargets":"HIF1A","Ntar":1,"isLAD":false,"Target_pathway":"Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytokine Signaling in Immune system; Deubiquitination; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism of proteins; NOTCH1 Intracellular Domain Regulates Transcription; Neddylation; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PTK6 Expression; PTK6 promotes HIF1A stabilization; Post-translational protein modification; Regulation of gene expression by Hypoxia-inducible Factor; STAT3 nuclear events downstream of ALK signaling; Signal Transduction; Signaling by ALK; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Ub-specific processing proteases"}
{"pert_id":"BRD-K23499943","pert_iname":"alvespimycin","canonical_smiles":"CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(C)=C/C=C[C@H](OC)[C@@H](OC(N)=O)C(C)=C[C@H](C)[C@H]1O)C2=O","inchi_key":"KUFRQPKVAWMTJO-TYVPZVKISA-N","target":"HSP90AA1","MOA":"HSP inhibitor","is_touchstone":0,"pubchem_cid":"73707383","NameAliasMer":"alvespimycin","MOAclue":"HSP inhibitor","mergeMOA":"HSP inhibitor","t_gn_sym":"HSP90AA1","mergeTargets":"HSP90AA1","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Aggrephagy; Anchoring of the basal body to the plasma membrane; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Potential therapeutics for SARS; Programmed Cell Death; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SARS-CoV Infections; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The role of GTSE1 in G2/M progression after G2 checkpoint; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-K83988098","pert_iname":"alvespimycin","canonical_smiles":"CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(C)=CC=C/[C@H](OC)[C@@H](OC(N)=O)C(C)=C[C@H](C)[C@H]1O)C2=O","inchi_key":"KUFRQPKVAWMTJO-LMZWQJSESA-N","target":"HSP90AA1","MOA":"HSP inhibitor","is_touchstone":0,"pubchem_cid":"73707383","NameAliasMer":"alvespimycin","MOAclue":"HSP inhibitor","mergeMOA":"HSP inhibitor","t_gn_sym":"HSP90AA1","mergeTargets":"HSP90AA1","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Aggrephagy; Anchoring of the basal body to the plasma membrane; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Potential therapeutics for SARS; Programmed Cell Death; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SARS-CoV Infections; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The role of GTSE1 in G2/M progression after G2 checkpoint; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-A06304526","pert_iname":"alvespimycin","canonical_smiles":"COC1CC(C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(C)=CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C1O)C2=O","inchi_key":"KUFRQPKVAWMTJO-UBRRALEVSA-N","target":"HSP90AA1","MOA":"HSP inhibitor","is_touchstone":0,"pubchem_cid":"73707383","NameAliasMer":"alvespimycin","MOAclue":"HSP inhibitor","mergeMOA":"HSP inhibitor","t_gn_sym":"HSP90AA1","mergeTargets":"HSP90AA1","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Aggrephagy; Anchoring of the basal body to the plasma membrane; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Potential therapeutics for SARS; Programmed Cell Death; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SARS-CoV Infections; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The role of GTSE1 in G2/M progression after G2 checkpoint; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-K51967704","pert_iname":"BIIB-021","canonical_smiles":"COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C","inchi_key":"QULDDKSCVCJTPV-UHFFFAOYSA-N","target":"HSP90AA1","MOA":"HSP inhibitor","is_touchstone":1,"pubchem_cid":"16736529","chembl_id":"CHEMBL467399","molregno":495617,"PubChem_ID":16736529,"DrugBank_ID":"DB12359","pref_name":"BIIB021","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"BIIB-021","mergeMOA":"HSP inhibitor","mergeTargets":"HSP90AA1","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Aggrephagy; Anchoring of the basal body to the plasma membrane; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Potential therapeutics for SARS; Programmed Cell Death; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SARS-CoV Infections; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The role of GTSE1 in G2/M progression after G2 checkpoint; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-K38852836","pert_iname":"ganetespib","canonical_smiles":"CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3n(C)ccc3c2)c(O)cc1O","inchi_key":"RVAQIUULWULRNW-UHFFFAOYSA-N","target":"HSP90AA1","MOA":"HSP inhibitor","NameAliasMer":"ganetespib","mergeMOA":"HSP inhibitor","t_gn_sym":"HSP90AB1; TRAP1","mergeTargets":"HSP90AA1; HSP90AB1; TRAP1","Ntar":3,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Aggrephagy; Anchoring of the basal body to the plasma membrane; Aryl hydrocarbon receptor signalling; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Cell Cycle; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Inflammasomes; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Phase I - Functionalization of compounds; Potential therapeutics for SARS; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; SARS-CoV Infections; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The NLRP3 inflammasome; The citric acid (TCA) cycle and respiratory electron transport; The role of GTSE1 in G2/M progression after G2 checkpoint; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-A17819071","pert_iname":"gedunin","canonical_smiles":"CC1(C)C=CC(=O)[C@@]2(C)C1CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6","inchi_key":"VOKBOMKQXKLQSI-UMZYLEKASA-N","target":"HSP90AA1","MOA":"HSP inhibitor","is_touchstone":1,"pubchem_cid":"5701985","NameAliasMer":"gedunin","MOAclue":"HSP inhibitor","mergeMOA":"HSP inhibitor","t_gn_sym":"HSP90AA1","mergeTargets":"HSP90AA1","Ntar":1,"isLAD":true,"Target_pathway":"AURKA Activation by TPX2; Aggrephagy; Anchoring of the basal body to the plasma membrane; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Potential therapeutics for SARS; Programmed Cell Death; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SARS-CoV Infections; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The role of GTSE1 in G2/M progression after G2 checkpoint; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-K11528507","pert_iname":"geldanamycin","canonical_smiles":"CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)C(C)=CC=C/[C@H](OC)[C@@H](OC(N)=O)C(C)=C[C@H](C)[C@H]1O)C2=O","inchi_key":"QTQAWLPCGQOSGP-KSRBKZBZSA-N","target":"HSP90AA1","MOA":"HSP inhibitor","is_touchstone":1,"pubchem_cid":"3460","NameAliasMer":"geldanamycin","MOAclue":"HSP inhibitor","mergeMOA":"HSP inhibitor","t_gn_sym":"HSP90AA1; HSP90AB1; HSP90B1","mergeTargets":"HSP90AA1; HSP90AB1; HSP90B1","Ntar":3,"isLAD":true,"Target_pathway":"ATF6 (ATF6-alpha) activates chaperone genes; ATF6 (ATF6-alpha) activates chaperones; AURKA Activation by TPX2; Aggrephagy; Anchoring of the basal body to the plasma membrane; Aryl hydrocarbon receptor signalling; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Cell Cycle; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Inflammasomes; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Phase I - Functionalization of compounds; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SARS-CoV Infections; Scavenging by Class A Receptors; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The NLRP3 inflammasome; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Unfolded Protein Response (UPR); Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-A19500257","pert_iname":"geldanamycin","canonical_smiles":"COC1CC(C)CC2=C(OC)C(=O)C=C(NC(=O)C(C)=CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C1O)C2=O","inchi_key":"QTQAWLPCGQOSGP-VDYWNIEOSA-N","target":"HSP90AA1","MOA":"HSP inhibitor","is_touchstone":1,"pubchem_cid":"3460","NameAliasMer":"geldanamycin","MOAclue":"HSP inhibitor","mergeMOA":"HSP inhibitor","t_gn_sym":"HSP90AA1; HSP90AB1; HSP90B1","mergeTargets":"HSP90AA1; HSP90AB1; HSP90B1","Ntar":3,"isLAD":true,"Target_pathway":"ATF6 (ATF6-alpha) activates chaperone genes; ATF6 (ATF6-alpha) activates chaperones; AURKA Activation by TPX2; Aggrephagy; Anchoring of the basal body to the plasma membrane; Aryl hydrocarbon receptor signalling; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Cell Cycle; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Inflammasomes; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Phase I - Functionalization of compounds; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SARS-CoV Infections; Scavenging by Class A Receptors; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The NLRP3 inflammasome; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Unfolded Protein Response (UPR); Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-K65182930","pert_iname":"NVP-AUY922","canonical_smiles":"CCNC(=O)C1=C(C(=C2C=C(C(=CC2=O)O)C(C)C)ON1)C3=CC=C(C=C3)CN4CCOCC4","inchi_key":"SWDZPNJZKUGIIH-UHFFFAOYSA-N","target":"HSP90AA1; HSP90AB1","MOA":"HSP inhibitor","is_touchstone":1,"pubchem_cid":"10096043","NameAliasMer":"NVP-AUY922","MOAclue":"HSP inhibitor","mergeMOA":"HSP inhibitor","t_gn_sym":"HSP90AA1; HSP90AA2; HSP90AB1; HSP90B1; TRAP1","mergeTargets":"HSP90AA1; HSP90AB1; HSP90AA2; HSP90B1; TRAP1","Ntar":5,"isLAD":false,"Target_pathway":"ATF6 (ATF6-alpha) activates chaperone genes; ATF6 (ATF6-alpha) activates chaperones; AURKA Activation by TPX2; Aggrephagy; Anchoring of the basal body to the plasma membrane; Aryl hydrocarbon receptor signalling; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Cell Cycle; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Inflammasomes; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Phase I - Functionalization of compounds; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; SARS-CoV Infections; Scavenging by Class A Receptors; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The NLRP3 inflammasome; The citric acid (TCA) cycle and respiratory electron transport; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Unfolded Protein Response (UPR); Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-K41859756","pert_iname":"NVP-AUY922","canonical_smiles":"CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O","inchi_key":"NDAZATDQFDPQBD-UHFFFAOYSA-N","target":"HSP90AA1; HSP90AB1","MOA":"HSP inhibitor","is_touchstone":1,"pubchem_cid":"10096043","NameAliasMer":"NVP-AUY922","MOAclue":"HSP inhibitor","mergeMOA":"HSP inhibitor","t_gn_sym":"HSP90AA1; HSP90AA2; HSP90AB1; HSP90B1; TRAP1","mergeTargets":"HSP90AA1; HSP90AB1; HSP90AA2; HSP90B1; TRAP1","Ntar":5,"isLAD":false,"Target_pathway":"ATF6 (ATF6-alpha) activates chaperone genes; ATF6 (ATF6-alpha) activates chaperones; AURKA Activation by TPX2; Aggrephagy; Anchoring of the basal body to the plasma membrane; Aryl hydrocarbon receptor signalling; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Cell Cycle; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Inflammasomes; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Phase I - Functionalization of compounds; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; SARS-CoV Infections; Scavenging by Class A Receptors; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The NLRP3 inflammasome; The citric acid (TCA) cycle and respiratory electron transport; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Unfolded Protein Response (UPR); Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-K96799727","pert_iname":"pifithrin-mu","canonical_smiles":"NS(=O)(=O)C#Cc1ccccc1","inchi_key":"ZZUZYEMRHCMVTB-UHFFFAOYSA-N","target":"HSPA1A; TP53","MOA":"HSP inhibitor","is_touchstone":1,"pubchem_cid":"327653","chembl_id":"CHEMBL1241268","molregno":700485,"PubChem_ID":327653,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"pifithrin-mu","MOAclue":"HSP inhibitor","mergeMOA":"HSP inhibitor","t_gn_sym":"HSPA1A; TP53","mergeTargets":"HSPA1A; TP53","Ntar":2,"isLAD":false,"Target_pathway":"AUF1 (hnRNP D0) binds and destabilizes mRNA; Activation of BH3-only proteins; Activation of NOXA and translocation to mitochondria; Activation of PUMA and translocation to mitochondria; Apoptosis; Association of TriC/CCT with target proteins during biosynthesis; Attenuation phase; Autodegradation of the E3 ubiquitin ligase COP1; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Cytokine Signaling in Immune system; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Deubiquitination; Disease; Diseases of programmed cell death; Export of Viral Ribonucleoproteins from Nucleus; Factors involved in megakaryocyte development and platelet production; Formation of Senescence-Associated Heterochromatin Foci (SAHF); G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; Immune System; Infectious disease; Influenza Infection; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Loss of Function of TP53 in Cancer; Loss of function of TP53 in cancer due to loss of tetramerization ability; Metabolism of RNA; Metabolism of proteins; Mitotic G2-G2/M phases; Neutrophil degranulation; Oncogene Induced Senescence; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PTEN Regulation; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Programmed Cell Death; Protein folding; Pyroptosis; RNA Polymerase II Transcription; RUNX3 regulates CDKN1A transcription; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulated Necrosis; Regulation of HSF1-mediated heat shock response; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression; Regulation of TP53 Expression and Degradation; Regulation of mRNA stability by proteins that bind AU-rich elements; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription factors; Signal Transduction; Signaling by Interleukins; Signaling by NOTCH; Stabilization of p53; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX3; Ub-specific processing proteases; Viral RNP Complexes in the Host Cell Nucleus; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K36529613","pert_iname":"PU-H71","canonical_smiles":"CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12","inchi_key":"SUPVGFZUWFMATN-UHFFFAOYSA-N","target":"HSP90AA1","MOA":"HSP inhibitor","is_touchstone":1,"pubchem_cid":"9549213","chembl_id":"CHEMBL200102","molregno":335628,"PubChem_ID":9549213,"DrugBank_ID":"DB12638","pref_name":"PU-H71","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"PU-H71","MOAclue":"HSP inhibitor","mergeMOA":"HSP inhibitor","t_gn_sym":"HSP90AA1","mergeTargets":"HSP90AA1","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Aggrephagy; Anchoring of the basal body to the plasma membrane; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Potential therapeutics for SARS; Programmed Cell Death; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SARS-CoV Infections; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The role of GTSE1 in G2/M progression after G2 checkpoint; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-K81473043","pert_iname":"tanespimycin","canonical_smiles":"CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)C(C)=CC=C/[C@H](OC)[C@@H](OC(N)=O)C(C)=C[C@H](C)[C@H]1O)C2=O","inchi_key":"AYUNIORJHRXIBJ-TXHRRWQRSA-N","target":"HSP90AA1","MOA":"HSP inhibitor","is_touchstone":0,"pubchem_cid":"73707384","NameAliasMer":"tanespimycin","mergeMOA":"HSP inhibitor","t_gn_sym":"HSP90AA1; HSP90AB1","mergeTargets":"HSP90AA1; HSP90AB1","Ntar":2,"isLAD":true,"Target_pathway":"AURKA Activation by TPX2; Aggrephagy; Anchoring of the basal body to the plasma membrane; Aryl hydrocarbon receptor signalling; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Cell Cycle; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Inflammasomes; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Phase I - Functionalization of compounds; Potential therapeutics for SARS; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SARS-CoV Infections; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The NLRP3 inflammasome; The role of GTSE1 in G2/M progression after G2 checkpoint; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-A61304759","pert_iname":"tanespimycin","canonical_smiles":"COC1CC(C)CC2=C(NCC=C)C(=O)C=C(NC(=O)C(C)=CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C1O)C2=O","inchi_key":"AYUNIORJHRXIBJ-ZGQRYRSUSA-N","target":"HSP90AA1","MOA":"HSP inhibitor","is_touchstone":0,"pubchem_cid":"73707384","NameAliasMer":"tanespimycin","mergeMOA":"HSP inhibitor","t_gn_sym":"HSP90AA1; HSP90AB1","mergeTargets":"HSP90AA1; HSP90AB1","Ntar":2,"isLAD":true,"Target_pathway":"AURKA Activation by TPX2; Aggrephagy; Anchoring of the basal body to the plasma membrane; Aryl hydrocarbon receptor signalling; Attenuation phase; Autophagy; Axon guidance; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Cell Cycle; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Inflammasomes; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Macroautophagy; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G2-G2/M phases; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; PIWI-interacting RNA (piRNA) biogenesis; Phase I - Functionalization of compounds; Potential therapeutics for SARS; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RIPK1-mediated regulated necrosis; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of PLK1 Activity at G2/M Transition; Regulation of actin dynamics for phagocytic cup formation; Regulation of necroptotic cell death; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SARS-CoV Infections; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The NLRP3 inflammasome; The role of GTSE1 in G2/M progression after G2 checkpoint; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation; vRNP Assembly"}
{"pert_id":"BRD-K32330832","pert_iname":"VER-155008","canonical_smiles":"Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12","inchi_key":"ZXGGCBQORXDVTE-UMCMBGNQSA-N","target":"HSPA1A","MOA":"HSP inhibitor","is_touchstone":1,"pubchem_cid":"25195348","chembl_id":"CHEMBL470334","molregno":459088,"PubChem_ID":25195348,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"VER-155008","MOAclue":"HSP inhibitor","mergeMOA":"HSP inhibitor","t_gn_sym":"HSPA1A","mergeTargets":"HSPA1A","Ntar":1,"isLAD":false,"Target_pathway":"AUF1 (hnRNP D0) binds and destabilizes mRNA; Attenuation phase; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Disease; Export of Viral Ribonucleoproteins from Nucleus; HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Influenza Infection; Innate Immune System; Metabolism of RNA; Neutrophil degranulation; Regulation of HSF1-mediated heat shock response; Regulation of mRNA stability by proteins that bind AU-rich elements; Viral RNP Complexes in the Host Cell Nucleus"}
{"pert_id":"BRD-K08542803","pert_iname":"gambogic-acid","canonical_smiles":"CC(C)=CCC[C@@]1(C)Oc2c(CC=C(C)C)c3O[C@@]45[C@H]6C[C@@H](C=C4C(=O)c3c(O)c2C=C1)C(=O)[C@]5(CC=C(C)C(O)=O)OC6(C)C","inchi_key":"GEZHEQNLKAOMCA-RRZNCOCZSA-N","target":"BCL2","MOA":"HSP inhibitor; Caspase activator; Topoisomerase inhibitor; MYC expression inhibitor; Telomerase reverse transcriptase expression inhibitor","NameAliasMer":"gambogic-acid","mergeMOA":"HSP inhibitor; Caspase activator; Topoisomerase inhibitor; MYC expression inhibitor; Telomerase reverse transcriptase expression inhibitor","mergeTargets":"BCL2","Ntar":1,"isLAD":false,"Target_pathway":"Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cytokine Signaling in Immune system; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; The NLRP1 inflammasome"}
{"pert_id":"BRD-K13566078","pert_iname":"BMS-345541","canonical_smiles":"Cc1cnc2c(NCCN)nc3ccc(C)cc3n12","inchi_key":"PSPFQEBFYXJZEV-UHFFFAOYSA-N","target":"IKBKB","MOA":"IKK inhibitor","is_touchstone":1,"pubchem_cid":"9813758","chembl_id":"CHEMBL249697","molregno":413905,"PubChem_ID":9813758,"pref_name":"BMS-345541","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BMS-345541","MOAclue":"IKK inhibitor","mergeMOA":"IKK inhibitor","t_gn_sym":"CHUK; IKBKB","mergeTargets":"IKBKB; CHUK","Ntar":2,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Class I MHC mediated antigen processing & presentation; Constitutive Signaling by AKT1 E17K in Cancer; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NIK-->noncanonical NF-kB signaling; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; RIP-mediated NFkB activation via ZBP1; Regulation of TNFR1 signaling; Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K47983010","pert_iname":"BX-795","canonical_smiles":"Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1cccs1","inchi_key":"VAVXGGRQQJZYBL-UHFFFAOYSA-N","target":"PDK1; PDPK1","MOA":"IKK inhibitor","is_touchstone":1,"pubchem_cid":"10077147","chembl_id":"CHEMBL577784","molregno":568320,"PubChem_ID":10077147,"pref_name":"BX-795","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BX-795","MOAclue":"IKK inhibitor","mergeMOA":"IKK inhibitor","t_gn_sym":"CDK2; CHEK1; GSK3B; IKBKE; KDR; PDK1; TBK1","mergeTargets":"PDK1; PDPK1; CDK2; CHEK1; GSK3B; IKBKE; KDR; TBK1","Ntar":8,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; APC/C-mediated degradation of cell cycle proteins; AXIN missense mutants destabilize the destruction complex; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of AKT2; Activation of ATR in response to replication stress; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NMDA receptors and postsynaptic events; Activation of the pre-replicative complex; Adaptive Immune System; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin phosphorylation cascade; C-type lectin receptors (CLRs); CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CDK-mediated phosphorylation and removal of Cdc6; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CRMPs in Sema3A signaling; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromosome Maintenance; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-stimulated signaling through PRKCZ; Extension of Telomeres; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated NF-kB activation; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hedgehog 'off' state; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; IGF1R signaling cascade; IRF3 mediated activation of type 1 IFN; IRF3-mediated induction of type I IFN; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Integrin signaling; Interleukin-1 family signaling; Interleukin-37 signaling; Intracellular signaling by second messengers; Maturation of nucleoprotein; Meiosis; Meiotic recombination; Metabolism; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; MyD88-independent TLR4 cascade; Negative regulators of DDX58/IFIH1 signaling; Nervous system development; Neuronal System; Neurophilin interactions with VEGF and VEGFR; Neurotransmitter receptors and postsynaptic signal transmission; Orc1 removal from chromatin; PI3K Cascade; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTK6 Regulates Cell Cycle; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Positive epigenetic regulation of rRNA expression; Post NMDA receptor activation events; Post-translational protein modification; Potential therapeutics for SARS; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RSK activation; Regulation of APC/C activators between G1/S and early anaphase; Regulation of HSF1-mediated heat shock response; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of innate immune responses to cytosolic DNA; Regulation of mitotic cell cycle; Regulation of pyruvate dehydrogenase (PDH) complex; Reproduction; Role of LAT2/NTAL/LAB on calcium mobilization; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; STAT6-mediated induction of chemokines; STING mediated induction of host immune responses; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGFR in disease; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Switching of origins to a post-replicative state; Synthesis of DNA; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TCR signaling; TICAM1-dependent activation of IRF3/IRF7; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; TRIF(TICAM1)-mediated TLR4 signaling; Telomere Extension By Telomerase; Telomere Maintenance; The citric acid (TCA) cycle and respiratory electron transport; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Translation of Structural Proteins; Transmission across Chemical Synapses; Truncations of AMER1 destabilize the destruction complex; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; ZBP1(DAI) mediated induction of type I IFNs; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-A59808129","pert_iname":"guggulsterone","canonical_smiles":"CC=C1/C(=O)CC2C3CCC4=CC(=O)CC[C@@]4(C)C3CC[C@@]12C","inchi_key":"WDXRGPWQVHZTQJ-SXMNTYMYSA-N","target":"NR3C1; AR; NR3C2; PGR; NR1H4","MOA":"IKK inhibitor; FXR antagonist; Cholesterol inhibitor; Estrogen receptor agonist; Pregnane X receptor agonist; Progesterone receptor agonist","is_touchstone":1,"pubchem_cid":"73707425","NameAliasMer":"guggulsterone","MOAclue":"Cholesterol inhibitor; Estrogen receptor agonist; FXR antagonist; IKK inhibitor; Pregnane X receptor agonist; Progesterone receptor agonist","mergeMOA":"IKK inhibitor; FXR antagonist; Cholesterol inhibitor; Estrogen receptor agonist; Pregnane X receptor agonist; Progesterone receptor agonist","t_gn_sym":"AR; ESR1; IKBKB; NR1H4; NR1I2; NR3C1; NR3C2; PGR","mergeTargets":"NR3C1; AR; NR3C2; PGR; NR1H4; ESR1; IKBKB; NR1I2","Ntar":8,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; Bile acid and bile salt metabolism; Biological oxidations; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class I MHC mediated antigen processing & presentation; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Deubiquitination; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; FCERI mediated NF-kB activation; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTK6 Expression; Phase I - Functionalization of compounds; Post-translational protein modification; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPases activate PKNs; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recycling of bile acids and salts; Regulation of RUNX2 expression and activity; Regulation of TNFR1 signaling; Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by the B Cell Receptor (BCR); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A86109770","pert_iname":"guggulsterone","canonical_smiles":"CC=C1C(=O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C","inchi_key":"WDXRGPWQVHZTQJ-UHFFFAOYSA-N","target":"NR3C1; AR; NR3C2; PGR; NR1H4","MOA":"IKK inhibitor; FXR antagonist; Cholesterol inhibitor; Estrogen receptor agonist; Pregnane X receptor agonist; Progesterone receptor agonist","is_touchstone":1,"pubchem_cid":"73707425","NameAliasMer":"guggulsterone","MOAclue":"Cholesterol inhibitor; Estrogen receptor agonist; FXR antagonist; IKK inhibitor; Pregnane X receptor agonist; Progesterone receptor agonist","mergeMOA":"IKK inhibitor; FXR antagonist; Cholesterol inhibitor; Estrogen receptor agonist; Pregnane X receptor agonist; Progesterone receptor agonist","t_gn_sym":"AR; ESR1; IKBKB; NR1H4; NR1I2; NR3C1; NR3C2; PGR","mergeTargets":"NR3C1; AR; NR3C2; PGR; NR1H4; ESR1; IKBKB; NR1I2","Ntar":8,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; Bile acid and bile salt metabolism; Biological oxidations; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class I MHC mediated antigen processing & presentation; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Deubiquitination; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; FCERI mediated NF-kB activation; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTK6 Expression; Phase I - Functionalization of compounds; Post-translational protein modification; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPases activate PKNs; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recycling of bile acids and salts; Regulation of RUNX2 expression and activity; Regulation of TNFR1 signaling; Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by the B Cell Receptor (BCR); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A51571244","pert_iname":"hypoestoxide","canonical_smiles":"CC(=O)O[C@H]1CC2(C)OC2CCC2(C)OC2CC2CC(=O)C(=C)C1C2(C)C","inchi_key":"HNPAHGHFONBTLV-UOAZVOCOSA-N","target":"IKBKB; IL1B; TNF","MOA":"IKK inhibitor","NameAliasMer":"hypoestoxide","mergeMOA":"IKK inhibitor","mergeTargets":"IKBKB; IL1B; TNF","Ntar":3,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; RIP-mediated NFkB activation via ZBP1; Regulated Necrosis; Regulation of TNFR1 signaling; Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K14618467","pert_iname":"IKK-16","canonical_smiles":"O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1","inchi_key":"BWZJBXAPRCVCKQ-UHFFFAOYSA-N","target":"IKBKB","MOA":"IKK inhibitor","is_touchstone":1,"pubchem_cid":"9549298","chembl_id":"CHEMBL200027","molregno":335196,"PubChem_ID":9549298,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"IKK-16","MOAclue":"IKK inhibitor","mergeMOA":"IKK inhibitor","t_gn_sym":"IKBKB","mergeTargets":"IKBKB","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; RIP-mediated NFkB activation via ZBP1; Regulation of TNFR1 signaling; Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K51575138","pert_iname":"TPCA-1","canonical_smiles":"NC(=O)Nc1sc(cc1C(N)=O)-c1ccc(F)cc1","inchi_key":"SAYGKHKXGCPTLX-UHFFFAOYSA-N","target":"IKBKB","MOA":"IKK inhibitor","is_touchstone":1,"pubchem_cid":"9903786","chembl_id":"CHEMBL257167","molregno":425081,"PubChem_ID":9903786,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TPCA-1","MOAclue":"IKK inhibitor","mergeMOA":"IKK inhibitor","t_gn_sym":"CDC42BPB; EPHB1; IKBKB; MAP3K9; NTRK3; NUAK1; RET; TNK2; TYK2","mergeTargets":"IKBKB; CDC42BPB; EPHB1; MAP3K9; NTRK3; NUAK1; RET; TNK2; TYK2","Ntar":9,"isLAD":false,"Target_pathway":"Activated NTRK3 signals through PI3K; Activated NTRK3 signals through PLCG1; Activated NTRK3 signals through RAS; Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; Axon guidance; C-type lectin receptors (CLRs); CDC42 GTPase cycle; CLEC7A (Dectin-1) signaling; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ER-Phagosome pathway; Ephrin signaling; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IL-6-type cytokine receptor ligand interactions; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Innate Immune System; Interferon Signaling; Interferon alpha/beta signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; NTF3 activates NTRK3 signaling; NTRK3 as a dependence receptor; Nervous system development; Neuronal System; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Other interleukin signaling; Potential therapeutics for SARS; Protein-protein interactions at synapses; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; RHOJ GTPase cycle; RHOQ GTPase cycle; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Receptor-type tyrosine-protein phosphatases; Regulation of IFNA signaling; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; SARS-CoV Infections; Signal Transduction; Signaling by CSF3 (G-CSF); Signaling by Interleukins; Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K88378636","pert_iname":"withaferin-a","canonical_smiles":"C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)[C@H]6CC(=C(CO)C(=O)O6)C","inchi_key":"DBRXOUCRJQVYJQ-CKNDUULBSA-N","target":"NAMPT; IKBKB","MOA":"IKK inhibitor","is_touchstone":1,"pubchem_cid":"73707417","NameAliasMer":"withaferin-a","MOAclue":"IKK inhibitor","mergeMOA":"IKK inhibitor","t_gn_sym":"ACHE; BCHE; IKBKB","mergeTargets":"NAMPT; IKBKB; ACHE; BCHE","Ntar":4,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; BMAL1:CLOCK,NPAS2 activates circadian gene expression; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Circadian Clock; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Glycerophospholipid biosynthesis; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Neuronal System; Neurotransmitter clearance; Nicotinamide salvaging; Nicotinate metabolism; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Peptide hormone metabolism; Phospholipid metabolism; RIP-mediated NFkB activation via ZBP1; Regulation of TNFR1 signaling; Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transmission across Chemical Synapses; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A52193669","pert_iname":"withaferin-a","canonical_smiles":"CC([C@H]1CC[C@@H]2[C@H]3C[C@H]4O[C@@]44[C@@H](O)C=CC(=O)[C@@]4(C)C3CC[C@@]12C)[C@@H]1CC(C)=C(CO)C(=O)O1","inchi_key":"DBRXOUCRJQVYJQ-MZNHJNIISA-N","target":"NAMPT; IKBKB","MOA":"IKK inhibitor","is_touchstone":1,"pubchem_cid":"73707417","NameAliasMer":"withaferin-a","MOAclue":"IKK inhibitor","mergeMOA":"IKK inhibitor","t_gn_sym":"ACHE; BCHE; IKBKB","mergeTargets":"NAMPT; IKBKB; ACHE; BCHE","Ntar":4,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; BMAL1:CLOCK,NPAS2 activates circadian gene expression; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Circadian Clock; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Glycerophospholipid biosynthesis; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Neuronal System; Neurotransmitter clearance; Nicotinamide salvaging; Nicotinate metabolism; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Peptide hormone metabolism; Phospholipid metabolism; RIP-mediated NFkB activation via ZBP1; Regulation of TNFR1 signaling; Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transmission across Chemical Synapses; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K06712146","pert_iname":"YM-90709","canonical_smiles":"COc1cc2CC(C)(C)n3c(cc4nc5ccccc5nc34)-c2cc1OC","inchi_key":"HIXSPVQXXDULHS-UHFFFAOYSA-N","target":"IL5RA","MOA":"IL5 inhibitor","is_touchstone":1,"pubchem_cid":"1103147","chembl_id":"CHEMBL1356775","molregno":780659,"PubChem_ID":1103147,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"YM-90709","MOAclue":"IL5 inhibitor","mergeMOA":"IL5 inhibitor","t_gn_sym":"CSF2RB; IL5RA","mergeTargets":"IL5RA; CSF2RB","Ntar":2,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Defective CSF2RA causes SMDP4; Defective CSF2RB causes SMDP5; Disease; Diseases associated with surfactant metabolism; Diseases of metabolism; Immune System; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism of proteins; RAF/MAP kinase cascade; Signal Transduction; Signaling by Interleukins; Surfactant metabolism"}
{"pert_id":"BRD-K12357156","pert_iname":"AG-490","canonical_smiles":"Oc1ccc(C=C(C#N)C(=O)NCc2ccccc2)cc1O","inchi_key":"TUCIOBMMDDOEMM-UHFFFAOYSA-N","target":"JAK2; JAK3","MOA":"JAK inhibitor; EGFR inhibitor; ErbB2 inhibitor","is_touchstone":1,"pubchem_cid":"5328779","chembl_id":"CHEMBL56543","molregno":87221,"PubChem_ID":5328779,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AG-490","MOAclue":"EGFR inhibitor; ErbB2 inhibitor; JAK inhibitor","mergeMOA":"JAK inhibitor; EGFR inhibitor; ErbB2 inhibitor","t_gn_sym":"EGFR; JAK2; STAT3","mergeTargets":"JAK2; JAK3; EGFR; STAT3","Ntar":4,"isLAD":true,"Target_pathway":"Apoptosis; Association of TriC/CCT with target proteins during biosynthesis; Axon guidance; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downstream signal transduction; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; Factors involved in megakaryocyte development and platelet production; G alpha (q) signalling events; G1 Phase; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; HCMV Early Events; HCMV Infection; Hemostasis; IL-6-type cytokine receptor ligand interactions; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-37 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; L1CAM interactions; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MET activates STAT3; Membrane Trafficking; Metabolism of proteins; Mitotic G1 phase and G1/S transition; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; Nuclear events stimulated by ALK signaling in cancer; Oncogenic MAPK signaling; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTK6 Activates STAT3; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Programmed Cell Death; Prolactin receptor signaling; Protein folding; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RMTs methylate histone arginines; RNA Polymerase II Transcription; Regulation of IFNG signaling; SARS-CoV Infections; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; STAT3 nuclear events downstream of ALK signaling; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal transduction by L1; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by cytosolic FGFR1 fusion mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to STAT3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transcriptional regulation of pluripotent stem cells; Vesicle-mediated transport"}
{"pert_id":"BRD-K47105409","pert_iname":"AG-490","canonical_smiles":"Oc1ccc(cc1O)C=C(/C#N)C(=O)NCc1ccccc1","inchi_key":"TUCIOBMMDDOEMM-RIYZIHGNSA-N","target":"JAK2; JAK3","MOA":"JAK inhibitor; EGFR inhibitor; ErbB2 inhibitor","is_touchstone":1,"pubchem_cid":"5328779","chembl_id":"CHEMBL56543","molregno":87221,"PubChem_ID":5328779,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AG-490","MOAclue":"EGFR inhibitor; ErbB2 inhibitor; JAK inhibitor","mergeMOA":"JAK inhibitor; EGFR inhibitor; ErbB2 inhibitor","t_gn_sym":"EGFR; JAK2; STAT3","mergeTargets":"JAK2; JAK3; EGFR; STAT3","Ntar":4,"isLAD":true,"Target_pathway":"Apoptosis; Association of TriC/CCT with target proteins during biosynthesis; Axon guidance; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downstream signal transduction; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; Factors involved in megakaryocyte development and platelet production; G alpha (q) signalling events; G1 Phase; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; HCMV Early Events; HCMV Infection; Hemostasis; IL-6-type cytokine receptor ligand interactions; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-37 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; L1CAM interactions; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MET activates STAT3; Membrane Trafficking; Metabolism of proteins; Mitotic G1 phase and G1/S transition; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; Nuclear events stimulated by ALK signaling in cancer; Oncogenic MAPK signaling; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTK6 Activates STAT3; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Programmed Cell Death; Prolactin receptor signaling; Protein folding; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RMTs methylate histone arginines; RNA Polymerase II Transcription; Regulation of IFNG signaling; SARS-CoV Infections; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; STAT3 nuclear events downstream of ALK signaling; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal transduction by L1; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by cytosolic FGFR1 fusion mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to STAT3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transcriptional regulation of pluripotent stem cells; Vesicle-mediated transport"}
{"pert_id":"BRD-K24576554","pert_iname":"AT-9283","canonical_smiles":"O=C(NC1CC1)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1","inchi_key":"LOLPPWBBNUVNQZ-UHFFFAOYSA-N","target":"JAK2; JAK3; AURKA; AURKB","MOA":"JAK inhibitor; FLT3 inhibitor; Mitotic inhibitor; Abl kinase inhibitor; Aurora kinase inhibitor; Protein kinase inhibitor","is_touchstone":1,"pubchem_cid":"11696609","NameAliasMer":"AT-9283","MOAclue":"JAK inhibitor; Aurora kinase inhibitor; ABL inhibitor; BCR-ABL kinase inhibitor; FLT3 inhibitor; Mitotic inhibitor; Protein kinase inhibitor","mergeMOA":"JAK inhibitor; FLT3 inhibitor; Mitotic inhibitor; Abl kinase inhibitor; Aurora kinase inhibitor; Protein kinase inhibitor; ABL inhibitor; BCR-ABL kinase inhibitor","t_gn_sym":"ABL1; AURKA; AURKB; BCR; FLT3; JAK2; RPS6KA6; STK17A","mergeTargets":"JAK2; JAK3; AURKA; AURKB; ABL1; BCR; FLT3; RPS6KA6; STK17A","Ntar":9,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activation of NMDA receptors and postsynaptic events; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Axon guidance; CDC42 GTPase cycle; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by Aberrant PI3K in Cancer; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of FLT3 mutants; EML4 and NUDC in mitotic spindle formation; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FCGR3A-mediated phagocytosis; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G1 Phase; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; IGF1R signaling cascade; IL-6-type cytokine receptor ligand interactions; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interaction between PHLDA1 and AURKA; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; M Phase; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Myogenesis; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Post NMDA receptor activation events; Post-translational protein modification; Potential therapeutics for SARS; Prolactin receptor signaling; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RMTs methylate histone arginines; RNA Polymerase II Transcription; RSK activation; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling pathway of L1; Regulation of IFNG signaling; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of actin dynamics for phagocytic cup formation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; Role of ABL in ROBO-SLIT signaling; SARS-CoV Infections; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by cytosolic FGFR1 fusion mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transmission across Chemical Synapses; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K65928735","pert_iname":"AZD-1480","canonical_smiles":"C[C@H](Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1)c1ncc(F)cn1","inchi_key":"PDOQBOJDRPLBQU-QMMMGPOBSA-N","target":"JAK1; JAK2","MOA":"JAK inhibitor","is_touchstone":0,"pubchem_cid":"46861588","chembl_id":"CHEMBL2141865","molregno":1413816,"PubChem_ID":46861588,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AZD-1480","mergeMOA":"JAK inhibitor","mergeTargets":"JAK1; JAK2","Ntar":2,"isLAD":false,"Target_pathway":"Antiviral mechanism by IFN-stimulated genes; Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Factors involved in megakaryocyte development and platelet production; G1 Phase; Growth hormone receptor signaling; Hemostasis; IL-6-type cytokine receptor ligand interactions; ISG15 antiviral mechanism; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic G1 phase and G1/S transition; Oncogenic MAPK signaling; Other interleukin signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Prolactin receptor signaling; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RMTs methylate histone arginines; Regulation of IFNA signaling; Regulation of IFNG signaling; SARS-CoV Infections; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants"}
{"pert_id":"BRD-A29009894","pert_iname":"AZD-1480","canonical_smiles":"CC(Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1)c1ncc(F)cn1","inchi_key":"PDOQBOJDRPLBQU-UHFFFAOYSA-N","target":"JAK1; JAK2","MOA":"JAK inhibitor","is_touchstone":0,"pubchem_cid":"46861588","chembl_id":"CHEMBL2141865","molregno":1413816,"PubChem_ID":46861588,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AZD-1480","mergeMOA":"JAK inhibitor","mergeTargets":"JAK1; JAK2","Ntar":2,"isLAD":false,"Target_pathway":"Antiviral mechanism by IFN-stimulated genes; Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Factors involved in megakaryocyte development and platelet production; G1 Phase; Growth hormone receptor signaling; Hemostasis; IL-6-type cytokine receptor ligand interactions; ISG15 antiviral mechanism; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic G1 phase and G1/S transition; Oncogenic MAPK signaling; Other interleukin signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Prolactin receptor signaling; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RMTs methylate histone arginines; Regulation of IFNA signaling; Regulation of IFNG signaling; SARS-CoV Infections; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants"}
{"pert_id":"BRD-K53581288","pert_iname":"baricitinib","canonical_smiles":"CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12","inchi_key":"XUZMWHLSFXCVMG-UHFFFAOYSA-N","target":"JAK1; JAK2","MOA":"JAK inhibitor","NameAliasMer":"baricitinib","mergeMOA":"JAK inhibitor","t_gn_sym":"JAK2; PTK2B","mergeTargets":"JAK1; JAK2; PTK2B","Ntar":3,"isLAD":false,"Target_pathway":"Antiviral mechanism by IFN-stimulated genes; Cell Cycle; Cell Cycle, Mitotic; Cell-Cell communication; Chromatin modifying enzymes; Chromatin organization; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Factors involved in megakaryocyte development and platelet production; G1 Phase; Growth hormone receptor signaling; Hemostasis; IL-6-type cytokine receptor ligand interactions; ISG15 antiviral mechanism; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic G1 phase and G1/S transition; Oncogenic MAPK signaling; Other interleukin signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Prolactin receptor signaling; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase cycle; RHOU GTPase cycle; RMTs methylate histone arginines; Regulation of IFNA signaling; Regulation of IFNG signaling; SARS-CoV Infections; Signal Transduction; Signal regulatory protein family interactions; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K37237504","pert_iname":"CEP-33779","canonical_smiles":"CN1CCN(CC1)c1cccc(Nc2nc3c(cccn3n2)-c2ccc(cc2)S(C)(=O)=O)c1","inchi_key":"RFZKSQIFOZZIAQ-UHFFFAOYSA-N","target":"JAK2","MOA":"JAK inhibitor","NameAliasMer":"CEP-33779","mergeMOA":"JAK inhibitor","mergeTargets":"JAK2","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Factors involved in megakaryocyte development and platelet production; G1 Phase; Growth hormone receptor signaling; Hemostasis; IL-6-type cytokine receptor ligand interactions; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic G1 phase and G1/S transition; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Prolactin receptor signaling; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RMTs methylate histone arginines; Regulation of IFNG signaling; SARS-CoV Infections; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants"}
{"pert_id":"BRD-K16803204","pert_iname":"filgotinib","canonical_smiles":"O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1","inchi_key":"RIJLVEAXPNLDTC-UHFFFAOYSA-N","target":"JAK1; JAK2","MOA":"JAK inhibitor","NameAliasMer":"filgotinib","mergeMOA":"JAK inhibitor","mergeTargets":"JAK1; JAK2","Ntar":2,"isLAD":false,"Target_pathway":"Antiviral mechanism by IFN-stimulated genes; Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Factors involved in megakaryocyte development and platelet production; G1 Phase; Growth hormone receptor signaling; Hemostasis; IL-6-type cytokine receptor ligand interactions; ISG15 antiviral mechanism; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic G1 phase and G1/S transition; Oncogenic MAPK signaling; Other interleukin signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Prolactin receptor signaling; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RMTs methylate histone arginines; Regulation of IFNA signaling; Regulation of IFNG signaling; SARS-CoV Infections; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants"}
{"pert_id":"BRD-K23192422","pert_iname":"lestaurtinib","canonical_smiles":"C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13","inchi_key":"UIARLYUEJFELEN-DMVVYWCZSA-N","target":"FLT3; NTRK1","MOA":"JAK inhibitor; FLT3 inhibitor; Growth factor receptor inhibitor","is_touchstone":1,"pubchem_cid":"126565","chembl_id":"CHEMBL603469","molregno":597145,"PubChem_ID":126565,"pref_name":"LESTAURTINIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2004,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"NT-3 growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"lestaurtinib","MOAclue":"FLT3 inhibitor; Growth factor receptor inhibitor; JAK inhibitor","mergeMOA":"JAK inhibitor; FLT3 inhibitor; Growth factor receptor inhibitor; NT-3 growth factor receptor inhibitor","t_gn_sym":"FLT3; JAK2; NTRK1; NTRK2; NTRK3","mergeTargets":"FLT3; NTRK1; JAK2; NTRK2; NTRK3","Ntar":5,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activated NTRK3 signals through PI3K; Activated NTRK3 signals through PLCG1; Activated NTRK3 signals through RAS; Activation of TRKA receptors; BDNF activates NTRK2 (TRKB) signaling; Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by Aberrant PI3K in Cancer; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of FLT3 mutants; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Frs2-mediated activation; G1 Phase; Growth hormone receptor signaling; Hemostasis; IGF1R signaling cascade; IL-6-type cytokine receptor ligand interactions; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Insulin receptor signalling cascade; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic G1 phase and G1/S transition; NGF-independant TRKA activation; NTF3 activates NTRK2 (TRKB) signaling; NTF3 activates NTRK3 signaling; NTF4 activates NTRK2 (TRKB) signaling; NTRK2 activates RAC1; NTRK3 as a dependence receptor; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Neuronal System; Oncogenic MAPK signaling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC-gamma1 signalling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Prolactin receptor signaling; Prolonged ERK activation events; Protein-protein interactions at synapses; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RMTs methylate histone arginines; Receptor-type tyrosine-protein phosphatases; Regulation of IFNG signaling; Retrograde neurotrophin signalling; SARS-CoV Infections; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; TRKA activation by NGF; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-A27376179","pert_iname":"lestaurtinib","canonical_smiles":"C[C@]12OC(C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13","inchi_key":"UIARLYUEJFELEN-DMVVYWCZSA-N","target":"FLT3; NTRK1","MOA":"JAK inhibitor; FLT3 inhibitor; Growth factor receptor inhibitor","is_touchstone":1,"pubchem_cid":"126565","chembl_id":"CHEMBL603469","molregno":597145,"PubChem_ID":126565,"pref_name":"LESTAURTINIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2004,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"NT-3 growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"lestaurtinib","MOAclue":"FLT3 inhibitor; Growth factor receptor inhibitor; JAK inhibitor","mergeMOA":"JAK inhibitor; FLT3 inhibitor; Growth factor receptor inhibitor; NT-3 growth factor receptor inhibitor","t_gn_sym":"FLT3; JAK2; NTRK1; NTRK2; NTRK3","mergeTargets":"FLT3; NTRK1; JAK2; NTRK2; NTRK3","Ntar":5,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activated NTRK3 signals through PI3K; Activated NTRK3 signals through PLCG1; Activated NTRK3 signals through RAS; Activation of TRKA receptors; BDNF activates NTRK2 (TRKB) signaling; Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by Aberrant PI3K in Cancer; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of FLT3 mutants; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Frs2-mediated activation; G1 Phase; Growth hormone receptor signaling; Hemostasis; IGF1R signaling cascade; IL-6-type cytokine receptor ligand interactions; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Insulin receptor signalling cascade; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic G1 phase and G1/S transition; NGF-independant TRKA activation; NTF3 activates NTRK2 (TRKB) signaling; NTF3 activates NTRK3 signaling; NTF4 activates NTRK2 (TRKB) signaling; NTRK2 activates RAC1; NTRK3 as a dependence receptor; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Neuronal System; Oncogenic MAPK signaling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC-gamma1 signalling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Prolactin receptor signaling; Prolonged ERK activation events; Protein-protein interactions at synapses; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RMTs methylate histone arginines; Receptor-type tyrosine-protein phosphatases; Regulation of IFNG signaling; Retrograde neurotrophin signalling; SARS-CoV Infections; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; TRKA activation by NGF; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K02017404","pert_iname":"NVP-BSK805","canonical_smiles":"Fc1cc(cc(F)c1CN1CCOCC1)-c1cccc2ncc(nc12)-c1cnn(c1)C1CCNCC1","inchi_key":"IBPVXAOOVUAOKJ-UHFFFAOYSA-N","target":"JAK2","MOA":"JAK inhibitor","NameAliasMer":"NVP-BSK805","mergeMOA":"JAK inhibitor","mergeTargets":"JAK2","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Factors involved in megakaryocyte development and platelet production; G1 Phase; Growth hormone receptor signaling; Hemostasis; IL-6-type cytokine receptor ligand interactions; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic G1 phase and G1/S transition; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Prolactin receptor signaling; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RMTs methylate histone arginines; Regulation of IFNG signaling; SARS-CoV Infections; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants"}
{"pert_id":"BRD-K19034817","pert_iname":"pacritinib","canonical_smiles":"C(CN1CCCC1)Oc1ccc2Nc3nccc(n3)-c3cccc(COCC=CCOCc1c2)c3","inchi_key":"HWXVIOGONBBTBY-ONEGZZNKSA-N","target":"FLT3; JAK2","MOA":"JAK inhibitor; FLT3 inhibitor","NameAliasMer":"pacritinib","mergeMOA":"JAK inhibitor; FLT3 inhibitor","mergeTargets":"FLT3; JAK2","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by Aberrant PI3K in Cancer; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of FLT3 mutants; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; G1 Phase; Growth hormone receptor signaling; Hemostasis; IGF1R signaling cascade; IL-6-type cytokine receptor ligand interactions; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Insulin receptor signalling cascade; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic G1 phase and G1/S transition; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Oncogenic MAPK signaling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Prolactin receptor signaling; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RMTs methylate histone arginines; Regulation of IFNG signaling; SARS-CoV Infections; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K39841531","pert_iname":"TG-101209","canonical_smiles":"CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1","inchi_key":"JVDOKQYTTYUYDV-UHFFFAOYSA-N","target":"JAK2; JAK3","MOA":"JAK inhibitor","NameAliasMer":"TG-101209","mergeMOA":"JAK inhibitor","mergeTargets":"JAK2; JAK3","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Factors involved in megakaryocyte development and platelet production; G1 Phase; Growth hormone receptor signaling; Hemostasis; IL-6-type cytokine receptor ligand interactions; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic G1 phase and G1/S transition; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Prolactin receptor signaling; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RMTs methylate histone arginines; Regulation of IFNG signaling; SARS-CoV Infections; Signal Transduction; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants"}
{"pert_id":"BRD-K12502280","pert_iname":"TG-101348","canonical_smiles":"Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C","inchi_key":"JOOXLOJCABQBSG-UHFFFAOYSA-N","target":"FLT3; JAK2","MOA":"JAK inhibitor; FLT3 inhibitor","is_touchstone":1,"pubchem_cid":"16722836","chembl_id":"CHEMBL1287853","molregno":714243,"PubChem_ID":16722836,"DrugBank_ID":"DB12500","pref_name":"FEDRATINIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2019,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2013,"availability_type":1,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Tyrosine-protein kinase JAK2 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Potent inhibitor of BRD4 (PMID: 24584101).","NameAliasMer":"TG-101348","MOAclue":"FLT3 inhibitor; JAK inhibitor","mergeMOA":"JAK inhibitor; FLT3 inhibitor; Tyrosine-protein kinase JAK2 inhibitor","t_gn_sym":"BRD4; FLT3; JAK2; RET; TYK2","mergeTargets":"FLT3; JAK2; BRD4; RET; TYK2","Ntar":5,"isLAD":false,"Target_pathway":"Axon guidance; Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by Aberrant PI3K in Cancer; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of FLT3 mutants; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; G1 Phase; Growth hormone receptor signaling; Hemostasis; IGF1R signaling cascade; IL-6-type cytokine receptor ligand interactions; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Insulin receptor signalling cascade; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic G1 phase and G1/S transition; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Oncogenic MAPK signaling; Other interleukin signaling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Prolactin receptor signaling; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RMTs methylate histone arginines; Regulation of IFNA signaling; Regulation of IFNG signaling; SARS-CoV Infections; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K31283835","pert_iname":"tofacitinib","canonical_smiles":"C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N","inchi_key":"UJLAWZDWDVHWOW-YPMHNXCESA-N","target":"JAK1; JAK2; JAK3","MOA":"JAK inhibitor","is_touchstone":1,"pubchem_cid":"9926791","chembl_id":"CHEMBL221959","molregno":367860,"PubChem_ID":9926791,"DrugBank_ID":"DB08895","pref_name":"TOFACITINIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2012,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2010,"availability_type":1,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors: janus kinase inhibitors","withdrawn_flag":0,"NameAliasMer":"tofacitinib","MOAclue":"JAK inhibitor","mergeMOA":"JAK inhibitor","t_gn_sym":"DCLK3; JAK2; PKN1; TYK2","mergeTargets":"JAK1; JAK2; JAK3; DCLK3; PKN1; TYK2","Ntar":6,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Antiviral mechanism by IFN-stimulated genes; Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Factors involved in megakaryocyte development and platelet production; G1 Phase; Growth hormone receptor signaling; Hemostasis; IL-6-type cytokine receptor ligand interactions; ISG15 antiviral mechanism; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic G1 phase and G1/S transition; Oncogenic MAPK signaling; Other interleukin signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Prolactin receptor signaling; RAC1 GTPase cycle; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RMTs methylate histone arginines; Regulation of IFNA signaling; Regulation of IFNG signaling; SARS-CoV Infections; Signal Transduction; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants"}
{"pert_id":"BRD-K36280065","pert_iname":"tofacitinib","canonical_smiles":"C[C@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N","inchi_key":"UJLAWZDWDVHWOW-AAEUAGOBSA-N","target":"JAK1; JAK2; JAK3","MOA":"JAK inhibitor","is_touchstone":1,"pubchem_cid":"9926791","chembl_id":"CHEMBL221959","molregno":367860,"PubChem_ID":9926791,"DrugBank_ID":"DB08895","pref_name":"TOFACITINIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2012,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2010,"availability_type":1,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors: janus kinase inhibitors","withdrawn_flag":0,"NameAliasMer":"tofacitinib","MOAclue":"JAK inhibitor","mergeMOA":"JAK inhibitor","t_gn_sym":"DCLK3; JAK2; PKN1; TYK2","mergeTargets":"JAK1; JAK2; JAK3; DCLK3; PKN1; TYK2","Ntar":6,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Antiviral mechanism by IFN-stimulated genes; Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Factors involved in megakaryocyte development and platelet production; G1 Phase; Growth hormone receptor signaling; Hemostasis; IL-6-type cytokine receptor ligand interactions; ISG15 antiviral mechanism; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic G1 phase and G1/S transition; Oncogenic MAPK signaling; Other interleukin signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Potential therapeutics for SARS; Prolactin receptor signaling; RAC1 GTPase cycle; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RMTs methylate histone arginines; Regulation of IFNA signaling; Regulation of IFNG signaling; SARS-CoV Infections; Signal Transduction; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants"}
{"pert_id":"BRD-K59369769","pert_iname":"tozasertib","canonical_smiles":"CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1","inchi_key":"GCIKSSRWRFVXBI-UHFFFAOYSA-N","target":"FLT3; ABL1; JAK2; BCR; AURKA; AURKC; AURKB","MOA":"JAK inhibitor; FLT3 inhibitor; Abl kinase inhibitor; Aurora kinase inhibitor","is_touchstone":1,"pubchem_cid":"5494449","chembl_id":"CHEMBL572878","molregno":436277,"PubChem_ID":5494449,"pref_name":"TOZASERTIB","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2008,"usan_stem":"-sertib","usan_stem_definition":"serine/threonine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Serine/threonine-protein kinase Aurora inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Pan-Aurora kinase inhibitor","NameAliasMer":"tozasertib","MOAclue":"Aurora kinase inhibitor; BCR-ABL kinase inhibitor; FLT3 inhibitor; JAK inhibitor","mergeMOA":"JAK inhibitor; FLT3 inhibitor; Abl kinase inhibitor; Aurora kinase inhibitor; BCR-ABL kinase inhibitor; Serine/threonine-protein kinase Aurora inhibitor","t_gn_sym":"ABL1; ABL2; AURKA; AURKAIP1; AURKB; AURKC; BCR; BMP2K; CDKL2; DDR1; DDR2; EPHA2; EPHB6; FLT3; INCENP; JAK2; LCK; LIMK1; MAP3K19; MAP4K1; MAP4K5; MYLK2; MYLK3; NTRK1; NTRK2; NTRK3; NUAK1; PLK4; RET; RIPK1; ROS1; SLK; SRPK1; TAOK2; TAOK3; TEK; TNK1; TPX2; YES1","mergeTargets":"FLT3; ABL1; JAK2; BCR; AURKA; AURKC; AURKB; ABL2; AURKAIP1; BMP2K; CDKL2; DDR1; DDR2; EPHA2; EPHB6; INCENP; LCK; LIMK1; MAP3K19; MAP4K1; MAP4K5; MYLK2; MYLK3; NTRK1; NTRK2; NTRK3; NUAK1; PLK4; RET; RIPK1; ROS1; SLK; SRPK1; TAOK2; TAOK3; TEK; TNK1; TPX2; YES1","Ntar":39,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; ARMS-mediated activation; AURKA Activation by TPX2; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activated NTRK3 signals through PI3K; Activated NTRK3 signals through PLCG1; Activated NTRK3 signals through RAS; Activation of TRKA receptors; Adaptive Immune System; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Axon guidance; BDNF activates NTRK2 (TRKB) signaling; CASP8 activity is inhibited; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CDC42 GTPase cycle; CTLA4 inhibitory signaling; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Centrosome maturation; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DAP12 interactions; DAP12 signaling; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Death Receptor Signalling; Defective RIPK1-mediated regulated necrosis; Deubiquitination; Developmental Biology; Dimerization of procaspase-8; Disease; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Drug resistance of FLT3 mutants; EML4 and NUDC in mitotic spindle formation; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; Ephrin signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Extracellular matrix organization; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; G1 Phase; G2/M Transition; GPVI-mediated activation cascade; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Growth hormone receptor signaling; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); HIV Infection; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; IGF1R signaling cascade; IKK complex recruitment mediated by RIP1; IL-6-type cytokine receptor ligand interactions; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interaction between PHLDA1 and AURKA; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism of proteins; Microbial modulation of RIPK1-mediated regulated necrosis; Mitochondrial translation; Mitochondrial translation elongation; Mitochondrial translation initiation; Mitochondrial translation termination; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; MyD88-independent TLR4 cascade; Myogenesis; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NGF-independant TRKA activation; NTF3 activates NTRK2 (TRKB) signaling; NTF3 activates NTRK3 signaling; NTF4 activates NTRK2 (TRKB) signaling; NTRK2 activates RAC1; NTRK3 as a dependence receptor; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Non-integrin membrane-ECM interactions; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PD-1 signaling; PECAM1 interactions; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC-gamma1 signalling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phosphorylation of CD3 and TCR zeta chains; Platelet activation, signaling and aggregation; Post-translational protein modification; Potential therapeutics for SARS; Programmed Cell Death; Prolactin receptor signaling; Prolonged ERK activation events; Protein-protein interactions at synapses; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate ROCKs; RHO GTPases Activate WASPs and WAVEs; RHO GTPases activate PAKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOG GTPase cycle; RHOH GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RIP-mediated NFkB activation via ZBP1; RIPK1-mediated regulated necrosis; RMTs methylate histone arginines; RNA Polymerase II Transcription; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Receptor-type tyrosine-protein phosphatases; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation by c-FLIP; Regulation of IFNG signaling; Regulation of KIT signaling; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of actin dynamics for phagocytic cup formation; Regulation of mitotic cell cycle; Regulation of necroptotic cell death; Regulation of signaling by CBL; Resolution of Sister Chromatid Cohesion; Retrograde neurotrophin signalling; Role of ABL in ROBO-SLIT signaling; SARS-CoV Infections; SARS-CoV-2 Infection; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Sema3A PAK dependent Axon repulsion; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Separation of Sister Chromatids; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by ERBB2; Signaling by Erythropoietin; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by cytosolic FGFR1 fusion mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TLR3-mediated TICAM1-dependent programmed cell death; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; TRKA activation by NGF; The role of Nef in HIV-1 replication and disease pathogenesis; Tie2 Signaling; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Translation; Translocation of ZAP-70 to Immunological synapse; Ub-specific processing proteases; ZBP1(DAI) mediated induction of type I IFNs; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K87947369","pert_iname":"tozasertib","canonical_smiles":"CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2","inchi_key":"GCIKSSRWRFVXBI-UHFFFAOYSA-N","target":"FLT3; ABL1; JAK2; BCR; AURKA; AURKC; AURKB","MOA":"JAK inhibitor; FLT3 inhibitor; Abl kinase inhibitor; Aurora kinase inhibitor","is_touchstone":1,"pubchem_cid":"5494449","chembl_id":"CHEMBL572878","molregno":436277,"PubChem_ID":5494449,"pref_name":"TOZASERTIB","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2008,"usan_stem":"-sertib","usan_stem_definition":"serine/threonine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Serine/threonine-protein kinase Aurora inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Pan-Aurora kinase inhibitor","NameAliasMer":"tozasertib","MOAclue":"Aurora kinase inhibitor; BCR-ABL kinase inhibitor; FLT3 inhibitor; JAK inhibitor","mergeMOA":"JAK inhibitor; FLT3 inhibitor; Abl kinase inhibitor; Aurora kinase inhibitor; BCR-ABL kinase inhibitor; Serine/threonine-protein kinase Aurora inhibitor","t_gn_sym":"ABL1; ABL2; AURKA; AURKAIP1; AURKB; AURKC; BCR; BMP2K; CDKL2; DDR1; DDR2; EPHA2; EPHB6; FLT3; INCENP; JAK2; LCK; LIMK1; MAP3K19; MAP4K1; MAP4K5; MYLK2; MYLK3; NTRK1; NTRK2; NTRK3; NUAK1; PLK4; RET; RIPK1; ROS1; SLK; SRPK1; TAOK2; TAOK3; TEK; TNK1; TPX2; YES1","mergeTargets":"FLT3; ABL1; JAK2; BCR; AURKA; AURKC; AURKB; ABL2; AURKAIP1; BMP2K; CDKL2; DDR1; DDR2; EPHA2; EPHB6; INCENP; LCK; LIMK1; MAP3K19; MAP4K1; MAP4K5; MYLK2; MYLK3; NTRK1; NTRK2; NTRK3; NUAK1; PLK4; RET; RIPK1; ROS1; SLK; SRPK1; TAOK2; TAOK3; TEK; TNK1; TPX2; YES1","Ntar":39,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; ARMS-mediated activation; AURKA Activation by TPX2; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activated NTRK3 signals through PI3K; Activated NTRK3 signals through PLCG1; Activated NTRK3 signals through RAS; Activation of TRKA receptors; Adaptive Immune System; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Axon guidance; BDNF activates NTRK2 (TRKB) signaling; CASP8 activity is inhibited; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CDC42 GTPase cycle; CTLA4 inhibitory signaling; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Centrosome maturation; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DAP12 interactions; DAP12 signaling; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Death Receptor Signalling; Defective RIPK1-mediated regulated necrosis; Deubiquitination; Developmental Biology; Dimerization of procaspase-8; Disease; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Drug resistance of FLT3 mutants; EML4 and NUDC in mitotic spindle formation; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; Ephrin signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Extracellular matrix organization; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; G1 Phase; G2/M Transition; GPVI-mediated activation cascade; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Growth hormone receptor signaling; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); HIV Infection; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; IGF1R signaling cascade; IKK complex recruitment mediated by RIP1; IL-6-type cytokine receptor ligand interactions; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interaction between PHLDA1 and AURKA; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism of proteins; Microbial modulation of RIPK1-mediated regulated necrosis; Mitochondrial translation; Mitochondrial translation elongation; Mitochondrial translation initiation; Mitochondrial translation termination; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; MyD88-independent TLR4 cascade; Myogenesis; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NGF-independant TRKA activation; NTF3 activates NTRK2 (TRKB) signaling; NTF3 activates NTRK3 signaling; NTF4 activates NTRK2 (TRKB) signaling; NTRK2 activates RAC1; NTRK3 as a dependence receptor; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Non-integrin membrane-ECM interactions; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PD-1 signaling; PECAM1 interactions; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC-gamma1 signalling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phosphorylation of CD3 and TCR zeta chains; Platelet activation, signaling and aggregation; Post-translational protein modification; Potential therapeutics for SARS; Programmed Cell Death; Prolactin receptor signaling; Prolonged ERK activation events; Protein-protein interactions at synapses; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate ROCKs; RHO GTPases Activate WASPs and WAVEs; RHO GTPases activate PAKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOG GTPase cycle; RHOH GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RIP-mediated NFkB activation via ZBP1; RIPK1-mediated regulated necrosis; RMTs methylate histone arginines; RNA Polymerase II Transcription; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Receptor-type tyrosine-protein phosphatases; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation by c-FLIP; Regulation of IFNG signaling; Regulation of KIT signaling; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of actin dynamics for phagocytic cup formation; Regulation of mitotic cell cycle; Regulation of necroptotic cell death; Regulation of signaling by CBL; Resolution of Sister Chromatid Cohesion; Retrograde neurotrophin signalling; Role of ABL in ROBO-SLIT signaling; SARS-CoV Infections; SARS-CoV-2 Infection; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Sema3A PAK dependent Axon repulsion; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Separation of Sister Chromatids; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by ERBB2; Signaling by Erythropoietin; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by cytosolic FGFR1 fusion mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TLR3-mediated TICAM1-dependent programmed cell death; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; TRKA activation by NGF; The role of Nef in HIV-1 replication and disease pathogenesis; Tie2 Signaling; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Translation; Translocation of ZAP-70 to Immunological synapse; Ub-specific processing proteases; ZBP1(DAI) mediated induction of type I IFNs; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K52850071","pert_iname":"WHI-P154","canonical_smiles":"COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC","inchi_key":"CBIAKDAYHRWZCU-UHFFFAOYSA-N","target":"EGFR; JAK3","MOA":"JAK inhibitor","is_touchstone":1,"pubchem_cid":"23863723","NameAliasMer":"WHI-P154","mergeMOA":"JAK inhibitor","t_gn_sym":"ALK; ERBB4; LTK; MAP4K5; MKNK2; PTK6; RET; STK10; TNK2","mergeTargets":"EGFR; JAK3; ALK; ERBB4; LTK; MAP4K5; MKNK2; PTK6; RET; STK10; TNK2","Ntar":11,"isLAD":false,"Target_pathway":"ALK mutants bind TKIs; ASP-3026- resistant ALK mutants; Activation of NMDA receptors and postsynaptic events; Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB4 signaling; Drug resistance of ALK mutants; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; G1 Phase; G1/S Transition; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Interleukin receptor SHC signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-7 signaling; Interleukin-9 signaling; Intracellular signaling by second messengers; L1CAM interactions; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Mitotic G1 phase and G1/S transition; NOTCH3 Activation and Transmission of Signal to the Nucleus; NVP-TAE684-resistant ALK mutants; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear events stimulated by ALK signaling in cancer; Nuclear signaling by ERBB4; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 Activates STAT3; PTK6 Down-Regulation; PTK6 Expression; PTK6 Regulates Cell Cycle; PTK6 Regulates Proteins Involved in RNA Processing; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; PTK6 promotes HIF1A stabilization; Post NMDA receptor activation events; Potential therapeutics for SARS; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RNA Polymerase II Transcription; S Phase; SARS-CoV Infections; SCF(Skp2)-mediated degradation of p27/p21; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; Signal Transduction; Signal transduction by L1; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Vesicle-mediated transport; alectinib resistant ALK mutants; brigatinib-resistant ALK mutants; ceritinib-resistant ALK mutants; crizotinib-resistant ALK mutants; lorlatinib-resistant ALK mutants"}
{"pert_id":"BRD-K07487750","pert_iname":"WHI-P154","canonical_smiles":"COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC","inchi_key":"CBIAKDAYHRWZCU-UHFFFAOYSA-N","target":"EGFR; JAK3","MOA":"JAK inhibitor","is_touchstone":1,"pubchem_cid":"23863723","NameAliasMer":"WHI-P154","mergeMOA":"JAK inhibitor","t_gn_sym":"ALK; ERBB4; LTK; MAP4K5; MKNK2; PTK6; RET; STK10; TNK2","mergeTargets":"EGFR; JAK3; ALK; ERBB4; LTK; MAP4K5; MKNK2; PTK6; RET; STK10; TNK2","Ntar":11,"isLAD":false,"Target_pathway":"ALK mutants bind TKIs; ASP-3026- resistant ALK mutants; Activation of NMDA receptors and postsynaptic events; Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB4 signaling; Drug resistance of ALK mutants; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; G1 Phase; G1/S Transition; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Interleukin receptor SHC signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-7 signaling; Interleukin-9 signaling; Intracellular signaling by second messengers; L1CAM interactions; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Mitotic G1 phase and G1/S transition; NOTCH3 Activation and Transmission of Signal to the Nucleus; NVP-TAE684-resistant ALK mutants; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear events stimulated by ALK signaling in cancer; Nuclear signaling by ERBB4; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 Activates STAT3; PTK6 Down-Regulation; PTK6 Expression; PTK6 Regulates Cell Cycle; PTK6 Regulates Proteins Involved in RNA Processing; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; PTK6 promotes HIF1A stabilization; Post NMDA receptor activation events; Potential therapeutics for SARS; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RNA Polymerase II Transcription; S Phase; SARS-CoV Infections; SCF(Skp2)-mediated degradation of p27/p21; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; Signal Transduction; Signal transduction by L1; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Vesicle-mediated transport; alectinib resistant ALK mutants; brigatinib-resistant ALK mutants; ceritinib-resistant ALK mutants; crizotinib-resistant ALK mutants; lorlatinib-resistant ALK mutants"}
{"pert_id":"BRD-A60245366","pert_iname":"AS-601245","canonical_smiles":"N#CC(c1nc2ccccc2s1)c1ccnc(NCCc2cccnc2)n1","inchi_key":"RCYPVQCPYKNSTG-UHFFFAOYSA-N","target":"MAPK8; MAPK9; MAPK10","MOA":"JNK inhibitor","is_touchstone":1,"pubchem_cid":"10109823","chembl_id":"CHEMBL406703","molregno":430519,"PubChem_ID":10109823,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AS-601245","MOAclue":"JNK inhibitor","mergeMOA":"JNK inhibitor","t_gn_sym":"GSK3B; MAPK10; MAPK8; MAPK9; PIM1","mergeTargets":"MAPK8; MAPK9; MAPK10; GSK3B; PIM1","Ntar":5,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of the AP-1 family of transcription factors; Apoptosis; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin phosphorylation cascade; CRMPs in Sema3A signaling; Cell Cycle; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Death Receptor Signalling; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Epigenetic regulation of gene expression; FCERI mediated MAPK activation; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; GLI3 is processed to GLI3R by the proteasome; Gene expression (Transcription); Generic Transcription Pathway; Hedgehog 'off' state; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Maturation of nucleoprotein; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nervous system development; Netrin-1 signaling; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Positive epigenetic regulation of rRNA expression; Programmed Cell Death; RNA Polymerase II Transcription; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of HSF1-mediated heat shock response; Regulation of RUNX2 expression and activity; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; STAT5 activation downstream of FLT3 ITD mutants; Semaphorin interactions; Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Interleukins; Signaling by WNT; Signaling by WNT in cancer; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Truncations of AMER1 destabilize the destruction complex; Ubiquitin-dependent degradation of Cyclin D; WNT5:FZD7-mediated leishmania damping; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K73982490","pert_iname":"BI-78D3","canonical_smiles":"Oc1nnc(Sc2ncc(s2)[N+]([O-])=O)n1-c1ccc2OCCOc2c1","inchi_key":"QFRLDZGQEZCCJZ-UHFFFAOYSA-N","target":"MAPK8","MOA":"JNK inhibitor","is_touchstone":1,"pubchem_cid":"2747117","chembl_id":"CHEMBL508280","molregno":522064,"PubChem_ID":2747117,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BI-78D3","MOAclue":"JNK inhibitor","mergeMOA":"JNK inhibitor","t_gn_sym":"MAPK8","mergeTargets":"MAPK8","Ntar":1,"isLAD":false,"Target_pathway":"Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of the AP-1 family of transcription factors; Apoptosis; Axon guidance; Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Death Receptor Signalling; Developmental Biology; Disease; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-38 signaling; Intrinsic Pathway for Apoptosis; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nervous system development; Netrin-1 signaling; Oxidative Stress Induced Senescence; Programmed Cell Death; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Signal Transduction; Signaling by Interleukins; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; WNT5:FZD7-mediated leishmania damping; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K76969307","pert_iname":"CG-930","canonical_smiles":"C1COC[C@@H]1N2C3=NC(=NC=C3N=C2NC4=C(C=C(C=C4F)F)F)NC5CCC(CC5)O","inchi_key":"IBGLGMOPHJQDJB-ROKHWSDSSA-N","target":"MAPK8","MOA":"JNK inhibitor","is_touchstone":1,"pubchem_cid":"57394468","chembl_id":"CHEMBL3348978","molregno":1797589,"PubChem_ID":57394468,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CG-930","MOAclue":"JNK inhibitor","mergeMOA":"JNK inhibitor","t_gn_sym":"MAPK8","mergeTargets":"MAPK8","Ntar":1,"isLAD":false,"Target_pathway":"Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of the AP-1 family of transcription factors; Apoptosis; Axon guidance; Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Death Receptor Signalling; Developmental Biology; Disease; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-38 signaling; Intrinsic Pathway for Apoptosis; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nervous system development; Netrin-1 signaling; Oxidative Stress Induced Senescence; Programmed Cell Death; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Signal Transduction; Signaling by Interleukins; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; WNT5:FZD7-mediated leishmania damping; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K84085265","pert_iname":"CG-930","canonical_smiles":"O[C@H]1CC[C@H](CC1)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@@H]3CCOC3)c2n1","inchi_key":"IBGLGMOPHJQDJB-MCIONIFRSA-N","target":"MAPK8","MOA":"JNK inhibitor","is_touchstone":1,"pubchem_cid":"57394468","chembl_id":"CHEMBL3348978","molregno":1797589,"PubChem_ID":57394468,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CG-930","MOAclue":"JNK inhibitor","mergeMOA":"JNK inhibitor","t_gn_sym":"MAPK8","mergeTargets":"MAPK8","Ntar":1,"isLAD":false,"Target_pathway":"Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of the AP-1 family of transcription factors; Apoptosis; Axon guidance; Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Death Receptor Signalling; Developmental Biology; Disease; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-38 signaling; Intrinsic Pathway for Apoptosis; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nervous system development; Netrin-1 signaling; Oxidative Stress Induced Senescence; Programmed Cell Death; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Signal Transduction; Signaling by Interleukins; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; WNT5:FZD7-mediated leishmania damping; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K19220233","pert_iname":"JNK-9L","canonical_smiles":"N#Cc1cc(cc(c1)-c1ccnc(Nc2ccc(cc2)-n2cnc(n2)-c2cccnc2)n1)N1CCOCC1","inchi_key":"VCUNSUCAAIMDKU-UHFFFAOYSA-N","target":"MAPK8","MOA":"JNK inhibitor","is_touchstone":1,"pubchem_cid":"59588070","NameAliasMer":"JNK-9L","MOAclue":"JNK inhibitor","mergeMOA":"JNK inhibitor","t_gn_sym":"MAPK8","mergeTargets":"MAPK8","Ntar":1,"isLAD":false,"Target_pathway":"Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of the AP-1 family of transcription factors; Apoptosis; Axon guidance; Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Death Receptor Signalling; Developmental Biology; Disease; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-38 signaling; Intrinsic Pathway for Apoptosis; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nervous system development; Netrin-1 signaling; Oxidative Stress Induced Senescence; Programmed Cell Death; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Signal Transduction; Signaling by Interleukins; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; WNT5:FZD7-mediated leishmania damping; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K01567962","pert_iname":"pyrazolanthrone","canonical_smiles":"O=C1c2ccccc2-c2n[nH]c3cccc1c23","inchi_key":"ACPOUJIDANTYHO-UHFFFAOYSA-N","target":"MAPK8; MAPK9; MAPK10; TTK","MOA":"JNK inhibitor","is_touchstone":1,"pubchem_cid":"8515","chembl_id":"CHEMBL7064","molregno":331500,"PubChem_ID":8515,"DrugBank_ID":"DB01782","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"pyrazolanthrone","MOAclue":"JNK inhibitor","mergeMOA":"JNK inhibitor","t_gn_sym":"LRRK2; MAPK10; MAPK8; MAPK8IP1; MAPK9; TTK","mergeTargets":"MAPK8; MAPK9; MAPK10; TTK; LRRK2; MAPK8IP1","Ntar":6,"isLAD":true,"Target_pathway":"Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of the AP-1 family of transcription factors; Apoptosis; Axon guidance; Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Death Receptor Signalling; Developmental Biology; Disease; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-38 signaling; Intrinsic Pathway for Apoptosis; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nervous system development; Netrin-1 signaling; Oxidative Stress Induced Senescence; PTK6 promotes HIF1A stabilization; Programmed Cell Death; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Signal Transduction; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; WNT5:FZD7-mediated leishmania damping; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K66538826","pert_iname":"amuvatinib","canonical_smiles":"S=C(NCc1ccc2OCOc2c1)N1CCN(CC1)c1ncnc2c3ccccc3oc12","inchi_key":"FOFDIMHVKGYHRU-UHFFFAOYSA-N","target":"FLT3; KIT; MET; PDGFRA","MOA":"KIT inhibitor; FLT3 inhibitor; PDGFR inhibitor; RAD51 inhibitor; RET tyrosine kinase inhibitor","is_touchstone":0,"pubchem_cid":"11282283","chembl_id":"CHEMBL2103851","molregno":1376121,"PubChem_ID":11282283,"DrugBank_ID":"DB12742","pref_name":"AMUVATINIB","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2010,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Hepatocyte growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Inhibits mutant forms of KIT, FLT3 and PDGFRA (http://www.google.com/patents/US20080226747).","NameAliasMer":"amuvatinib","mergeMOA":"KIT inhibitor; FLT3 inhibitor; PDGFR inhibitor; RAD51 inhibitor; RET tyrosine kinase inhibitor; Hepatocyte growth factor receptor inhibitor","t_gn_sym":"FLT3; KIT; MET; PDGFRA; RAD51; RET","mergeTargets":"FLT3; KIT; MET; PDGFRA; RAD51; RET","Ntar":6,"isLAD":false,"Target_pathway":"Axon guidance; Cell Cycle; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; DNA Double-Strand Break Repair; DNA Repair; Dasatinib-resistant KIT mutants; Defective HDR through Homologous Recombination (HRR) due to PALB2 loss of function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA1 binding function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA2/RAD51/RAD51C binding function; Developmental Biology; Disease; Diseases of DNA Double-Strand Break Repair; Diseases of DNA repair; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Insulin receptor signalling cascade; Intracellular signaling by second messengers; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Masitinib-resistant KIT mutants; Meiosis; Meiotic recombination; Negative regulation of FLT3; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; Nilotinib-resistant KIT mutants; PDGFR mutants bind TKIs; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Presynaptic phase of homologous DNA pairing and strand exchange; RAF/MAP kinase cascade; RET signaling; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; Reproduction; Resolution of D-Loop Structures; Resolution of D-loop Structures through Holliday Junction Intermediates; Resolution of D-loop Structures through Synthesis-Dependent Strand Annealing (SDSA); STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by KIT in disease; Signaling by MET; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional Regulation by E2F6; Transcriptional Regulation by MECP2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K86930074","pert_iname":"cediranib","canonical_smiles":"COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1","inchi_key":"XXJWYDDUDKYVKI-UHFFFAOYSA-N","target":"FLT1; FLT4; KDR; KIT; PDGFRB","MOA":"KIT inhibitor; VEGFR inhibitor","is_touchstone":1,"pubchem_cid":"9933475","chembl_id":"CHEMBL491473","molregno":456867,"PubChem_ID":9933475,"DrugBank_ID":"DB04849","pref_name":"CEDIRANIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2007,"usan_stem":"-anib","usan_stem_definition":"angiogenesis inhibitors","withdrawn_flag":0,"mechanism_of_action":"Platelet-derived growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cediranib","MOAclue":"KIT inhibitor; VEGFR inhibitor","mergeMOA":"KIT inhibitor; VEGFR inhibitor; Platelet-derived growth factor receptor inhibitor","t_gn_sym":"CSF1R; DDR1; DDR2; EPHA6; FGFR2; FGFR3; FLT1; FLT3; FLT4; KDR; KIT; PDGFRA; PDGFRB; RET; SLK; STK10; STK35","mergeTargets":"FLT1; FLT4; KDR; KIT; PDGFRB; CSF1R; DDR1; DDR2; EPHA6; FGFR2; FGFR3; FLT3; PDGFRA; RET; SLK; STK10; STK35","Ntar":17,"isLAD":false,"Target_pathway":"Activated point mutants of FGFR2; Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; Extracellular matrix organization; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3b ligand binding and activation; FGFR3c ligand binding and activation; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; Gene expression (Transcription); Generic Transcription Pathway; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Innate Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Intracellular signaling by second messengers; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Neutrophil degranulation; Nilotinib-resistant KIT mutants; Non-integrin membrane-ECM interactions; Other interleukin signaling; PDGFR mutants bind TKIs; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH4; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR3; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional Regulation by VENTX; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; t(4;14) translocations of FGFR3; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K49328571","pert_iname":"dasatinib","canonical_smiles":"Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1","inchi_key":"ZBNZXTGUTAYRHI-UHFFFAOYSA-N","target":"EPHA2; ABL1; FYN; KIT; LCK; LYN; PDGFRB; BCR; SRC; YES1","MOA":"KIT inhibitor; Src inhibitor; PDGFR inhibitor; Ephrin inhibitor; Abl kinase inhibitor; Tyrosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"3062316","chembl_id":"CHEMBL1421","molregno":361469,"PubChem_ID":3062316,"DrugBank_ID":"DB01254","pref_name":"DASATINIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2006,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2005,"availability_type":1,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Ephrin type-A receptor 2 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dasatinib","MOAclue":"BCR-ABL kinase inhibitor; Ephrin inhibitor; KIT inhibitor; PDGFR receptor inhibitor; SRC inhibitor; Tyrosine kinase inhibitor","mergeMOA":"KIT inhibitor; Src inhibitor; PDGFR inhibitor; Ephrin inhibitor; Abl kinase inhibitor; Tyrosine kinase inhibitor; BCR-ABL kinase inhibitor; PDGFR receptor inhibitor; SRC inhibitor; Ephrin type-A receptor 2 inhibitor","t_gn_sym":"ABL1; ABL2; ACVRL1; BCR; BLK; BMPR1B; BMX; BTK; CSK; DDR1; DDR2; EPHA1; EPHA2; EPHA3; EPHA4; EPHA5; EPHA6; EPHA8; EPHB1; EPHB2; EPHB3; EPHB4; EPHB6; ERBB3; ERBB4; FGR; FRK; FYN; GAK; HCK; HSPA8; KIT; LCK; LIMK1; LIMK2; LYN; MAP2K5; MAP3K19; MAP3K20; MAP4K5; MAPK14; MLTK; NEK11; NLK; NR4A3; PDGFRA; PDGFRB; PPAT; PTK6; RIPK2; SIK1; SIK2; SIK3; SRC; SRMS; STAT5B; TEC; TESK1; TNK2; TNNI3K; TXK; TYK2; YES1","mergeTargets":"EPHA2; ABL1; FYN; KIT; LCK; LYN; PDGFRB; BCR; SRC; YES1; ABL2; ACVRL1; BLK; BMPR1B; BMX; BTK; CSK; DDR1; DDR2; EPHA1; EPHA3; EPHA4; EPHA5; EPHA6; EPHA8; EPHB1; EPHB2; EPHB3; EPHB4; EPHB6; ERBB3; ERBB4; FGR; FRK; GAK; HCK; HSPA8; LIMK1; LIMK2; MAP2K5; MAP3K19; MAP3K20; MAP4K5; MAPK14; MLTK; NEK11; NLK; NR4A3; PDGFRA; PPAT; PTK6; RIPK2; SIK1; SIK2; SIK3; SRMS; STAT5B; TEC; TESK1; TNK2; TNNI3K; TXK; TYK2","Ntar":63,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; AUF1 (hnRNP D0) binds and destabilizes mRNA; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of NMDA receptors and postsynaptic events; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Attenuation phase; Autophagy; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CD209 (DC-SIGN) signaling; CD22 mediated BCR regulation; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CDC42 GTPase cycle; CHL1 interactions; CLEC7A (Dectin-1) signaling; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Ca2+ pathway; Cell Cycle; Cell Cycle, Mitotic; Cell junction organization; Cell surface interactions at the vascular wall; Cell-Cell communication; Cell-extracellular matrix interactions; Cellular Senescence; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Circadian Clock; Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Dasatinib-resistant KIT mutants; Death Receptor Signalling; Dectin-2 family; Deubiquitination; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; Downstream TCR signaling; Downstream signal transduction; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ER-Phagosome pathway; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ERK/MAPK targets; ESR-mediated signaling; Ephrin signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; G1 Phase; G1/S Transition; GAB1 signalosome; GABA synthesis, release, reuptake and degradation; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2 events in ERBB2 signaling; GRB2:SOS provides linkage to MAPK signaling for Integrins; GRB7 events in ERBB2 signaling; Gap junction trafficking and regulation; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Golgi Associated Vesicle Biogenesis; Growth hormone receptor signaling; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); HIV Infection; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; IL-6-type cytokine receptor ligand interactions; IRAK4 deficiency (TLR2/4); Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-15 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; Intracellular signaling by second messengers; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KIT mutants bind TKIs; KSRP (KHSRP) binds and destabilizes mRNA; L1CAM interactions; Late endosomal microautophagy; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Lipophagy; Listeria monocytogenes entry into host cells; Long-term potentiation; Lysosome Vesicle Biogenesis; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Masitinib-resistant KIT mutants; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of lipids; Metabolism of nucleotides; Metabolism of proteins; Mitochondrial biogenesis; Mitophagy; Mitotic G1 phase and G1/S transition; MyD88 cascade initiated on plasma membrane; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NCAM signaling for neurite out-growth; NOD1/2 Signaling Pathway; NTRK2 activates RAC1; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Neutrophil degranulation; Nilotinib-resistant KIT mutants; Non-integrin membrane-ECM interactions; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Nucleobase biosynthesis; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; Other interleukin signaling; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PD-1 signaling; PDGFR mutants bind TKIs; PECAM1 interactions; PI Metabolism; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTEN Regulation; PTK6 Activates STAT3; PTK6 Down-Regulation; PTK6 Expression; PTK6 Regulates Cell Cycle; PTK6 Regulates Proteins Involved in RNA Processing; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phospholipid metabolism; Phosphorylation of CD3 and TCR zeta chains; Platelet Adhesion to exposed collagen; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Post NMDA receptor activation events; Post-translational protein modification; Potential therapeutics for SARS; Processing of Capped Intron-Containing Pre-mRNA; Programmed Cell Death; Prolactin receptor signaling; Protein methylation; Purine ribonucleoside monophosphate biosynthesis; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHO GTPases Activate WASPs and WAVEs; RHO GTPases activate PAKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOG GTPase cycle; RHOH GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX1 regulates transcription of genes involved in BCR signaling; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Receptor Mediated Mitophagy; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling pathway of L1; Reelin signalling pathway; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of HSF1-mediated heat shock response; Regulation of IFNA signaling; Regulation of KIT signaling; Regulation of PTEN stability and activity; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of actin dynamics for phagocytic cup formation; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of cytoskeletal remodeling and cell spreading by IPP complex components; Regulation of gap junction activity; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of signaling by CBL; Role of ABL in ROBO-SLIT signaling; Role of LAT2/NTAL/LAB on calcium mobilization; S Phase; SARS-CoV Infections; SCF(Skp2)-mediated degradation of p27/p21; SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Selective autophagy; Sema3A PAK dependent Axon repulsion; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signaling by ALK; Signaling by BMP; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Signaling by cytosolic FGFR1 fusion mutants; Signaling by extracellular domain mutants of KIT; Signaling by high-kinase activity BRAF mutants; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERK5; Signalling to ERKs; Signalling to RAS; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Spry regulation of FGF signaling; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; Synthesis of PIPs at the plasma membrane; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of pluripotent stem cells; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; activated TAK1 mediates p38 MAPK activation; mRNA Splicing; mRNA Splicing - Major Pathway; p130Cas linkage to MAPK signaling for integrins; p38MAPK events; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K92723993","pert_iname":"imatinib","canonical_smiles":"CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1","inchi_key":"KTUFNOKKBVMGRW-UHFFFAOYSA-N","target":"CSF1R; ABL1; KIT; PDGFRA; PDGFRB; BCR","MOA":"KIT inhibitor; PDGFR inhibitor; Abl kinase inhibitor","is_touchstone":1,"pubchem_cid":"123596","NameAliasMer":"imatinib","MOAclue":"BCR-ABL kinase inhibitor; KIT inhibitor; PDGFR receptor inhibitor","mergeMOA":"KIT inhibitor; PDGFR inhibitor; Abl kinase inhibitor; BCR-ABL kinase inhibitor; PDGFR receptor inhibitor","t_gn_sym":"ABCG2; ABL1; ABL2; BCR; CRKL; CSF1R; CYP2C8; CYP3A5; DDR1; DDR2; ETV6; FIP1L1; FYN; KIT; LYN; MCL1; NQO2; NTRK1; NUP214; PDGFRA; PDGFRB; RET; STAT5A; YES1","mergeTargets":"CSF1R; ABL1; KIT; PDGFRA; PDGFRB; BCR; ABCG2; ABL2; CRKL; CYP2C8; CYP3A5; DDR1; DDR2; ETV6; FIP1L1; FYN; LYN; MCL1; NQO2; NTRK1; NUP214; RET; STAT5A; YES1","Ntar":24,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Abacavir transmembrane transport; Abacavir transport and metabolism; Activated NTRK2 signals through FYN; Activation of TRKA receptors; Adaptive Immune System; Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antiviral mechanism by IFN-stimulated genes; Arachidonic acid metabolism; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD22 mediated BCR regulation; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CDC42 GTPase cycle; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; CYP2E1 reactions; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Dasatinib-resistant KIT mutants; Dectin-2 family; Defective TPR may confer susceptibility towards thyroid papillary carcinoma (TPC); Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Downstream signal transduction; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; Ephrin signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Export of Viral Ribonucleoproteins from Nucleus; Extracellular matrix organization; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; G1 Phase; GPVI-mediated activation cascade; Gene Silencing by RNA; Gene expression (Transcription); Generic Transcription Pathway; Glucose metabolism; Glycolysis; Growth hormone receptor signaling; HCMV Early Events; HCMV Infection; HCMV Late Events; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); HIV Infection; HIV Life Cycle; Heme biosynthesis; Heme degradation; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; ISG15 antiviral mechanism; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Interactions of Rev with host cellular proteins; Interactions of Vpr with host cellular proteins; Interferon Signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-7 signaling; Interleukin-9 signaling; Intracellular signaling by second messengers; Iron uptake and transport; KIT mutants bind TKIs; Late Phase of HIV Life Cycle; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates RAP1 and RAC1; MET promotes cell motility; MET receptor recycling; Masitinib-resistant KIT mutants; Metabolism; Metabolism of RNA; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of non-coding RNA; Metabolism of porphyrins; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Mitotic Prophase; Myogenesis; NCAM signaling for neurite out-growth; NEP/NS2 Interacts with the Cellular Export Machinery; NGF-independant TRKA activation; NS1 Mediated Effects on Host Pathways; NTRK2 activates RAC1; Nef and signal transduction; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; Netrin-1 signaling; Nilotinib-resistant KIT mutants; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Nuclear Pore Complex (NPC) Disassembly; Nuclear events stimulated by ALK signaling in cancer; Nuclear import of Rev protein; Nuclear signaling by ERBB4; Other interleukin signaling; PDGFR mutants bind TKIs; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC-gamma1 signalling; Parasite infection; Phase I - Functionalization of compounds; Platelet Adhesion to exposed collagen; Platelet activation, signaling and aggregation; Post-translational protein modification; Processing of Capped Intron-Containing Pre-mRNA; Processing of Capped Intronless Pre-mRNA; Processing of Intronless Pre-mRNAs; Prolactin receptor signaling; Prolonged ERK activation events; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RNA Polymerase II Transcription; RNA Polymerase II Transcription Termination; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Reelin signalling pathway; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of Glucokinase by Glucokinase Regulatory Protein; Regulation of HSF1-mediated heat shock response; Regulation of KIT signaling; Regulation of actin dynamics for phagocytic cup formation; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of signaling by CBL; Retrograde neurotrophin signalling; Rev-mediated nuclear export of HIV RNA; Role of ABL in ROBO-SLIT signaling; Role of LAT2/NTAL/LAB on calcium mobilization; SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion; SLC transporter disorders; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; SUMOylation of DNA replication proteins; SUMOylation of RNA binding proteins; SUMOylation of SUMOylation proteins; SUMOylation of chromatin organization proteins; SUMOylation of ubiquitinylation proteins; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Signal Transduction; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by CSF3 (G-CSF); Signaling by ERBB2; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by cytosolic PDGFRA and PDGFRB fusion proteins; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRKA activation by NGF; The role of Nef in HIV-1 replication and disease pathogenesis; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by small RNAs; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport of Mature Transcript to Cytoplasm; Transport of Mature mRNA Derived from an Intronless Transcript; Transport of Mature mRNA derived from an Intron-Containing Transcript; Transport of Mature mRNAs Derived from Intronless Transcripts; Transport of Ribonucleoproteins into the Host Nucleus; Transport of small molecules; Transport of the SLBP Dependant Mature mRNA; Transport of the SLBP independent Mature mRNA; VEGFA-VEGFR2 Pathway; Viral Messenger RNA Synthesis; Vpr-mediated nuclear import of PICs; Xenobiotics; mRNA 3'-end processing; mRNA Splicing; mRNA Splicing - Major Pathway; snRNP Assembly; tRNA processing; tRNA processing in the nucleus"}
{"pert_id":"BRD-K47150025","pert_iname":"KI-8751","canonical_smiles":"COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC","inchi_key":"LFKQSJNCVRGFCC-UHFFFAOYSA-N","target":"KDR","MOA":"KIT inhibitor; PDGFR inhibitor; VEGFR inhibitor","is_touchstone":1,"pubchem_cid":"11317348","chembl_id":"CHEMBL178455","molregno":299423,"PubChem_ID":11317348,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KI-8751","MOAclue":"VEGFR inhibitor; KIT inhibitor; PDGFR receptor inhibitor","mergeMOA":"KIT inhibitor; PDGFR inhibitor; VEGFR inhibitor; PDGFR receptor inhibitor","t_gn_sym":"KDR","mergeTargets":"KDR","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Diseases of signal transduction by growth factor receptors and second messengers; Extracellular matrix organization; Integrin cell surface interactions; Neurophilin interactions with VEGF and VEGFR; Signal Transduction; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K39974922","pert_iname":"lenvatinib","canonical_smiles":"COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O","inchi_key":"WOSKHXYHFSIKNG-UHFFFAOYSA-N","target":"FGFR1; FLT1; FLT4; KDR; KIT","MOA":"KIT inhibitor; FGFR inhibitor; PDGFR inhibitor; VEGFR inhibitor","NameAliasMer":"lenvatinib","mergeMOA":"KIT inhibitor; FGFR inhibitor; PDGFR inhibitor; VEGFR inhibitor","t_gn_sym":"FGFR2; FGFR3; FGFR4; FLT1; FLT4; KDR; KIT","mergeTargets":"FGFR1; FLT1; FLT4; KDR; KIT; FGFR2; FGFR3; FGFR4","Ntar":8,"isLAD":false,"Target_pathway":"Activated point mutants of FGFR2; Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; Drug resistance of KIT mutants; Extracellular matrix organization; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3b ligand binding and activation; FGFR3c ligand binding and activation; FGFR4 ligand binding and activation; FGFR4 mutant receptor activation; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; Gene expression (Transcription); Generic Transcription Pathway; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Insulin receptor signalling cascade; Integrin cell surface interactions; Intracellular signaling by second messengers; KIT mutants bind TKIs; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; NCAM signaling for neurite out-growth; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Nilotinib-resistant KIT mutants; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipase C-mediated cascade; FGFR4; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regulation of KIT signaling; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; Signal Transduction; Signal transduction by L1; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by Insulin receptor; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH4; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by plasma membrane FGFR1 fusions; Sorafenib-resistant KIT mutants; Sunitinib-resistant KIT mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; betaKlotho-mediated ligand binding; t(4;14) translocations of FGFR3"}
{"pert_id":"BRD-K71035033","pert_iname":"masitinib","canonical_smiles":"CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nc(cs3)-c3cccnc3)c2)CC1","inchi_key":"WJEOLQLKVOPQFV-UHFFFAOYSA-N","target":"FGFR3; KIT; LYN; PDGFRA; PDGFRB","MOA":"KIT inhibitor; Src inhibitor; PDGFR inhibitor","is_touchstone":1,"pubchem_cid":"10074640","chembl_id":"CHEMBL1908391","molregno":1248752,"PubChem_ID":10074640,"DrugBank_ID":"DB11526","pref_name":"MASITINIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Fibroblast growth factor receptor 3 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Approved veterinary - 2012. Not recommended for approval (Negative opinion) in EU, phase 3 trials in US.","NameAliasMer":"masitinib","MOAclue":"KIT inhibitor; PDGFR receptor inhibitor; SRC inhibitor","mergeMOA":"KIT inhibitor; Src inhibitor; PDGFR inhibitor; PDGFR receptor inhibitor; SRC inhibitor; Fibroblast growth factor receptor 3 inhibitor","t_gn_sym":"DDR1; DDR2; FGFR3; KIT; LYN; PDGFRA; PDGFRB","mergeTargets":"FGFR3; KIT; LYN; PDGFRA; PDGFRB; DDR1; DDR2","Ntar":7,"isLAD":false,"Target_pathway":"Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD22 mediated BCR regulation; CD28 co-stimulation; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Dasatinib-resistant KIT mutants; Dectin-2 family; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Downstream signaling of activated FGFR3; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Extracellular matrix organization; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3b ligand binding and activation; FGFR3c ligand binding and activation; FRS-mediated FGFR3 signaling; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G1 Phase; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; KIT mutants bind TKIs; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; Mitotic G1 phase and G1/S transition; Negative regulation of FGFR3 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Nilotinib-resistant KIT mutants; Non-integrin membrane-ECM interactions; PDGFR mutants bind TKIs; PECAM1 interactions; PI-3K cascade:FGFR3; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Parasite infection; Phospholipase C-mediated cascade; FGFR3; Platelet Adhesion to exposed collagen; Platelet activation, signaling and aggregation; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; SHC-mediated cascade:FGFR3; Signal Transduction; Signaling by CSF3 (G-CSF); Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by activated point mutants of FGFR3; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; t(4;14) translocations of FGFR3"}
{"pert_id":"BRD-K13646352","pert_iname":"midostaurin","canonical_smiles":"CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1","inchi_key":"BMGQWWVMWDBQGC-IIFHNQTCSA-N","target":"FLT3; KIT","MOA":"KIT inhibitor; PKC inhibitor; FLT3 inhibitor","is_touchstone":1,"pubchem_cid":"9829523","chembl_id":"CHEMBL608533","molregno":608601,"PubChem_ID":9829523,"DrugBank_ID":"DB06595","pref_name":"MIDOSTAURIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2017,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2004,"availability_type":1,"withdrawn_flag":0,"mechanism_of_action":"Platelet-derived growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Multi-kinase inhibitor","NameAliasMer":"midostaurin","MOAclue":"FLT3 inhibitor; KIT inhibitor; PKC inhibitor","mergeMOA":"KIT inhibitor; PKC inhibitor; FLT3 inhibitor; Platelet-derived growth factor receptor inhibitor","t_gn_sym":"AAK1; AURKC; BCR; BRSK1; BRSK2; CAMK2A; CAMK2D; CAMKK1; CAMKK2; CCNB1; CLK4; CUX1; EIF2AK4; FER; FGFR1OP; FGFR1OP2; FGR; FLT1; FLT3; FLT4; GRK1; GRK7; GSK3A; HCK; IKBKE; KDR; KIT; LIMK1; LRRK2; MAP3K10; MAP3K11; MAP3K19; MAP3K2; MAP3K3; MAP3K7; MAP3K9; MAP4K2; MAP4K4; MAP4K5; MARK1; MARK2; MARK3; MARK4; MELK; MINK1; MST4; MYLK; NTRK1; NTRK2; NTRK3; NUAK1; NUAK2; PDGFRA; PDGFRB; PHKG1; PKN1; PKN2; PLK4; PRKCA; PRKCB; PRKCE; PRKCG; PRKCH; PRKG1; PRKG2; PRPF4B; RET; ROS1; RPS6KA1; RPS6KA2; RPS6KA3; RPS6KA4; RPS6KA5; RPS6KA6; RPS6KB1; SIK2; SLK; SRPK1; SRPK3; STK10; STK3; STK4; TBK1; TNK1; TNK2; TSSK1B; TYK2; VEGFA; YES1; ZMYM2","mergeTargets":"FLT3; KIT; AAK1; AURKC; BCR; BRSK1; BRSK2; CAMK2A; CAMK2D; CAMKK1; CAMKK2; CCNB1; CLK4; CUX1; EIF2AK4; FER; FGFR1OP; FGFR1OP2; FGR; FLT1; FLT4; GRK1; GRK7; GSK3A; HCK; IKBKE; KDR; LIMK1; LRRK2; MAP3K10; MAP3K11; MAP3K19; MAP3K2; MAP3K3; MAP3K7; MAP3K9; MAP4K2; MAP4K4; MAP4K5; MARK1; MARK2; MARK3; MARK4; MELK; MINK1; MST4; MYLK; NTRK1; NTRK2; NTRK3; NUAK1; NUAK2; PDGFRA; PDGFRB; PHKG1; PKN1; PKN2; PLK4; PRKCA; PRKCB; PRKCE; PRKCG; PRKCH; PRKG1; PRKG2; PRPF4B; RET; ROS1; RPS6KA1; RPS6KA2; RPS6KA3; RPS6KA4; RPS6KA5; RPS6KA6; RPS6KB1; SIK2; SLK; SRPK1; SRPK3; STK10; STK3; STK4; TBK1; TNK1; TNK2; TSSK1B; TYK2; VEGFA; YES1; ZMYM2","Ntar":90,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; ARMS-mediated activation; AURKA Activation by TPX2; Acetylcholine regulates insulin secretion; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activated NTRK3 signals through PI3K; Activated NTRK3 signals through PLCG1; Activated NTRK3 signals through RAS; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of AMPK downstream of NMDARs; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NF-kappaB in B cells; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of TRKA receptors; Adaptive Immune System; Alpha-protein kinase 1 signaling pathway; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Assembly and cell surface presentation of NMDA receptors; Axon guidance; BDNF activates NTRK2 (TRKB) signaling; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD28 co-stimulation; CDC42 GTPase cycle; CLEC7A (Dectin-1) signaling; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular response to heat stress; Cellular response to hypoxia; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Cilium Assembly; Clathrin-mediated endocytosis; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DAG and IP3 signaling; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Dasatinib-resistant KIT mutants; Death Receptor Signalling; Depolymerisation of the Nuclear Lamina; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downstream TCR signaling; Downstream signal transduction; Downstream signaling events of B Cell Receptor (BCR); Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERK/MAPK targets; Effects of PIP2 hydrolysis; Extracellular matrix organization; FCERI mediated NF-kB activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Golgi Cisternae Pericentriolar Stack Reorganization; HIV Infection; HSF1-dependent transactivation; Hemostasis; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; IGF1R signaling cascade; IL-6-type cytokine receptor ligand interactions; IRAK2 mediated activation of TAK1 complex; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRE1alpha activates chaperones; IRF3 mediated activation of type 1 IFN; IRF3-mediated induction of type I IFN; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Inactivation of CSF3 (G-CSF) signaling; Inactivation, recovery and regulation of the phototransduction cascade; Infection with Mycobacterium tuberculosis; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Insulin receptor signalling cascade; Integration of energy metabolism; Integrin cell surface interactions; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-37 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intra-Golgi traffic; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Long-term potentiation; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MASTL Facilitates Mitotic Progression; MTOR signalling; Masitinib-resistant KIT mutants; Maturation of nucleoprotein; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NGF-independant TRKA activation; NOD1/2 Signaling Pathway; NOTCH4 Intracellular Domain Regulates Transcription; NTF3 activates NTRK2 (TRKB) signaling; NTF3 activates NTRK3 signaling; NTF4 activates NTRK2 (TRKB) signaling; NTRK2 activates RAC1; NTRK3 as a dependence receptor; Nef and signal transduction; Negative regulation of FLT3; Negative regulation of MAPK pathway; Negative regulation of NMDA receptor-mediated neuronal transmission; Negative regulation of the PI3K/AKT network; Negative regulators of DDX58/IFIH1 signaling; Nervous system development; Neuronal System; Neurophilin interactions with VEGF and VEGFR; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nilotinib-resistant KIT mutants; Nitric oxide stimulates guanylate cyclase; Non-integrin membrane-ECM interactions; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; Other interleukin signaling; Oxidative Stress Induced Senescence; PCP/CE pathway; PDGFR mutants bind TKIs; PECAM1 interactions; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PLC-gamma1 signalling; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phase 0 - rapid depolarisation; Phosphorylation of Emi1; Phosphorylation of the APC/C; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Polo-like kinase mediated events; Post NMDA receptor activation events; Post-translational protein modification; Potential therapeutics for SARS; Prolonged ERK activation events; Protein-protein interactions at synapses; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RAS processing; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHO GTPases activate PAKs; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOG GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; RSK activation; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Rap1 signalling; Ras activation upon Ca2+ influx through NMDA receptor; Receptor-type tyrosine-protein phosphatases; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Recycling pathway of L1; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of APC/C activators between G1/S and early anaphase; Regulation of IFNA signaling; Regulation of KIT signaling; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of actin dynamics for phagocytic cup formation; Regulation of gene expression by Hypoxia-inducible Factor; Regulation of innate immune responses to cytosolic DNA; Regulation of insulin secretion; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Regulation of signaling by CBL; Resolution of Sister Chromatid Cohesion; Response of EIF2AK4 (GCN2) to amino acid deficiency; Response of Mtb to phagocytosis; Response to elevated platelet cytosolic Ca2+; Retrograde neurotrophin signalling; Role of phospholipids in phagocytosis; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SHC1 events in ERBB2 signaling; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; STAT6-mediated induction of chemokines; STING mediated induction of host immune responses; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Sema3A PAK dependent Axon repulsion; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by ERBB2; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Hippo; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by cytosolic FGFR1 fusion mutants; Signaling by extracellular domain mutants of KIT; Signaling by high-kinase activity BRAF mutants; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; Smooth Muscle Contraction; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; Suppression of apoptosis; Syndecan interactions; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TICAM1,TRAF6-dependent induction of TAK1 complex; TICAM1-dependent activation of IRF3/IRF7; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRKA activation by NGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; The role of GTSE1 in G2/M progression after G2 checkpoint; The role of Nef in HIV-1 replication and disease pathogenesis; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Translation of Structural Proteins; Transmission across Chemical Synapses; Transport of small molecules; Ub-specific processing proteases; Unblocking of NMDA receptors, glutamate binding and activation; Unfolded Protein Response (UPR); VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; Visual phototransduction; WNT5A-dependent internalization of FZD4; XBP1(S) activates chaperone genes; ZBP1(DAI) mediated induction of type I IFNs; activated TAK1 mediates p38 MAPK activation; cGMP effects; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; mTORC1-mediated signalling; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K99616396","pert_iname":"motesanib","canonical_smiles":"CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc12","inchi_key":"RAHBGWKEPAQNFF-UHFFFAOYSA-N","target":"FLT1; FLT4; KDR; KIT","MOA":"KIT inhibitor; PDGFR inhibitor; VEGFR inhibitor","is_touchstone":1,"pubchem_cid":"11667893","chembl_id":"CHEMBL572881","molregno":568338,"PubChem_ID":11667893,"DrugBank_ID":"DB05575","pref_name":"MOTESANIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2005,"usan_stem":"-anib","usan_stem_definition":"angiogenesis inhibitors","withdrawn_flag":0,"mechanism_of_action":"Platelet-derived growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Multi-kinase inhibitor","NameAliasMer":"motesanib","MOAclue":"KIT inhibitor; PDGFR receptor inhibitor; VEGFR inhibitor","mergeMOA":"KIT inhibitor; PDGFR inhibitor; VEGFR inhibitor; PDGFR receptor inhibitor; Platelet-derived growth factor receptor inhibitor","t_gn_sym":"FLT1; FLT4; KDR; KIT; MLTK; PDGFRA; RET","mergeTargets":"FLT1; FLT4; KDR; KIT; MLTK; PDGFRA; RET","Ntar":7,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Integrin cell surface interactions; Intracellular signaling by second messengers; KIT mutants bind TKIs; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Nilotinib-resistant KIT mutants; PDGFR mutants bind TKIs; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RET signaling; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; Signal Transduction; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH4; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by VEGF; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K25340465","pert_iname":"OSI-930","canonical_smiles":"FC(F)(F)Oc1ccc(NC(=O)c2sccc2NCc2ccnc3ccccc23)cc1","inchi_key":"FGTCROZDHDSNIO-UHFFFAOYSA-N","target":"KDR; KIT","MOA":"KIT inhibitor; VEGFR inhibitor","is_touchstone":0,"pubchem_cid":"9868037","chembl_id":"CHEMBL1614710","molregno":1037721,"PubChem_ID":9868037,"DrugBank_ID":"DB05913","pref_name":"OSI-930","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Stem cell growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"OSI-930","mergeMOA":"KIT inhibitor; VEGFR inhibitor; Stem cell growth factor receptor inhibitor","t_gn_sym":"FLT1; KIT","mergeTargets":"KDR; KIT; FLT1","Ntar":3,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Dasatinib-resistant KIT mutants; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of KIT mutants; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; Imatinib-resistant KIT mutants; Integrin cell surface interactions; Intracellular signaling by second messengers; KIT mutants bind TKIs; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; Negative regulation of the PI3K/AKT network; Neurophilin interactions with VEGF and VEGFR; Nilotinib-resistant KIT mutants; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regulation of KIT signaling; Signal Transduction; Signaling by KIT in disease; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by VEGF; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sunitinib-resistant KIT mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K74514084","pert_iname":"pazopanib","canonical_smiles":"CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1","inchi_key":"CUIHSIWYWATEQL-UHFFFAOYSA-N","target":"FLT1; FLT4; KDR; KIT; PDGFRA; PDGFRB","MOA":"KIT inhibitor; PDGFR inhibitor; VEGFR inhibitor","is_touchstone":1,"pubchem_cid":"11525740","NameAliasMer":"pazopanib","MOAclue":"KIT inhibitor; PDGFR receptor inhibitor; VEGFR inhibitor","mergeMOA":"KIT inhibitor; PDGFR inhibitor; VEGFR inhibitor; PDGFR receptor inhibitor","t_gn_sym":"BRAF; CSF1R; CYP2B6; CYP2C8; CYP2E1; DDR1; DDR2; EPHB6; FGF1; FGFR3; FLT1; FLT4; ITK; KDR; KIT; MAP3K10; MAP3K11; MAP3K9; MAP4K5; PDGFRA; PDGFRB; RAF1; RET; ROS1; SH2B3; STK10; TAOK1; TAOK2; TAOK3","mergeTargets":"FLT1; FLT4; KDR; KIT; PDGFRA; PDGFRB; BRAF; CSF1R; CYP2B6; CYP2C8; CYP2E1; DDR1; DDR2; EPHB6; FGF1; FGFR3; ITK; MAP3K10; MAP3K11; MAP3K9; MAP4K5; RAF1; RET; ROS1; SH2B3; STK10; TAOK1; TAOK2; TAOK3","Ntar":29,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activated point mutants of FGFR2; Adaptive Immune System; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Arachidonic acid metabolism; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CDC42 GTPase cycle; CYP2E1 reactions; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; EML4 and NUDC in mitotic spindle formation; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; Ephrin signaling; Extracellular matrix organization; FCERI mediated Ca+2 mobilization; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3b ligand binding and activation; FGFR3c ligand binding and activation; FGFR4 ligand binding and activation; FLT3 Signaling; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Fatty acids; Fc epsilon receptor (FCERI) signaling; Frs2-mediated activation; GP1b-IX-V activation signalling; Gain-of-function MRAS complexes activate RAF signaling; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Innate Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Intracellular signaling by second messengers; Ion channel transport; KIT mutants bind TKIs; M Phase; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; Metabolism; Metabolism of lipids; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; NOTCH4 Intracellular Domain Regulates Transcription; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Neutrophil degranulation; Nilotinib-resistant KIT mutants; Non-integrin membrane-ECM interactions; Oncogenic MAPK signaling; Other interleukin signaling; PDGFR mutants bind TKIs; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phase I - Functionalization of compounds; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipase C-mediated cascade; FGFR4; Platelet activation, signaling and aggregation; Prolonged ERK activation events; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOG GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; Rap1 signalling; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; Resolution of Sister Chromatid Cohesion; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; SHOC2 M1731 mutant abolishes MRAS complex function; Separation of Sister Chromatids; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MRAS-complex mutants; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by extracellular domain mutants of KIT; Signaling by high-kinase activity BRAF mutants; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to p38 via RIT and RIN; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Spry regulation of FGF signaling; Stimuli-sensing channels; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional Regulation by VENTX; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport of small molecules; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Xenobiotics; t(4;14) translocations of FGFR3"}
{"pert_id":"BRD-K16730910","pert_iname":"regorafenib","canonical_smiles":"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1","inchi_key":"FNHKPVJBJVTLMP-UHFFFAOYSA-N","target":"FGFR1; FGFR2; FLT1; FLT4; FRK; ABL1; KDR; KIT; DDR2; PDGFRA; PDGFRB; MAPK11; RAF1; RET; BRAF; TEK","MOA":"KIT inhibitor; RAF inhibitor; FGFR inhibitor; PDGFR inhibitor; VEGFR inhibitor; RET tyrosine kinase inhibitor","NameAliasMer":"regorafenib","mergeMOA":"KIT inhibitor; RAF inhibitor; FGFR inhibitor; PDGFR inhibitor; VEGFR inhibitor; RET tyrosine kinase inhibitor","t_gn_sym":"ABL1; BRAF; DDR2; EPHA2; FGFR2; FLT1; FLT4; FRK; KDR; KIT; MAPK11; NTRK1; PDGFRA; PDGFRB; RAF1; RET; TEK","mergeTargets":"FGFR1; FGFR2; FLT1; FLT4; FRK; ABL1; KDR; KIT; DDR2; PDGFRA; PDGFRB; MAPK11; RAF1; RET; BRAF; TEK; EPHA2; NTRK1","Ntar":18,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activated point mutants of FGFR2; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of TRKA receptors; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ERK/MAPK targets; Extracellular matrix organization; FCGR3A-mediated phagocytosis; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; G1 Phase; GP1b-IX-V activation signalling; Gain-of-function MRAS complexes activate RAF signaling; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Interleukin-17 signaling; Intracellular signaling by second messengers; Ion channel transport; KIT mutants bind TKIs; KSRP (KHSRP) binds and destabilizes mRNA; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; Metabolism of RNA; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NCAM signaling for neurite out-growth; NGF-independant TRKA activation; NOD1/2 Signaling Pathway; NOTCH4 Intracellular Domain Regulates Transcription; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neurophilin interactions with VEGF and VEGFR; Neutrophil degranulation; Nilotinib-resistant KIT mutants; Non-integrin membrane-ECM interactions; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PDGFR mutants bind TKIs; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC-gamma1 signalling; PTEN Regulation; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Platelet activation, signaling and aggregation; Prolonged ERK activation events; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RHOG GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Rap1 signalling; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of actin dynamics for phagocytic cup formation; Regulation of mRNA stability by proteins that bind AU-rich elements; Retrograde neurotrophin signalling; Role of ABL in ROBO-SLIT signaling; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHOC2 M1731 mutant abolishes MRAS complex function; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR4; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MRAS-complex mutants; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by extracellular domain mutants of KIT; Signaling by high-kinase activity BRAF mutants; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by plasma membrane FGFR1 fusions; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Spry regulation of FGF signaling; Stimuli-sensing channels; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; TRKA activation by NGF; Tie2 Signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport of small molecules; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K23984367","pert_iname":"sorafenib","canonical_smiles":"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1","inchi_key":"MLDQJTXFUGDVEO-UHFFFAOYSA-N","target":"FGFR1; FLT1; FLT3; FLT4; KDR; KIT; DDR2; PDGFRB; RAF1; RET; BRAF","MOA":"KIT inhibitor; RAF inhibitor; FLT3 inhibitor; PDGFR inhibitor; VEGFR inhibitor; RET tyrosine kinase inhibitor","is_touchstone":0,"pubchem_cid":"406563","NameAliasMer":"sorafenib","MOAclue":"FLT3 inhibitor; KIT inhibitor; PDGFR receptor inhibitor; RAF inhibitor; VEGFR inhibitor; RET tyrosine kinase inhibitor","mergeMOA":"KIT inhibitor; RAF inhibitor; FLT3 inhibitor; PDGFR inhibitor; VEGFR inhibitor; RET tyrosine kinase inhibitor; PDGFR receptor inhibitor","t_gn_sym":"ARAF; BRAF; CCNC; CDK8; CYP2B6; CYP2C8; CYP3A5; DDR1; DDR2; FLT1; FLT3; FLT4; HIPK4; KDR; KIT; MAPK15; MLTK; PDGFB; PDGFRA; PDGFRB; RAF1; RET; SLCO1B3; TIE1","mergeTargets":"FGFR1; FLT1; FLT3; FLT4; KDR; KIT; DDR2; PDGFRB; RAF1; RET; BRAF; ARAF; CCNC; CDK8; CYP2B6; CYP2C8; CYP3A5; DDR1; HIPK4; MAPK15; MLTK; PDGFB; PDGFRA; SLCO1B3; TIE1","Ntar":25,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Adaptive Immune System; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Axon guidance; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CYP2E1 reactions; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Dasatinib-resistant KIT mutants; Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Downstream signal transduction; Downstream signaling of activated FGFR1; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; Extracellular matrix organization; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; FRS-mediated FGFR1 signaling; Fatty acid metabolism; Fatty acids; Frs2-mediated activation; GP1b-IX-V activation signalling; Gain-of-function MRAS complexes activate RAF signaling; Gene expression (Transcription); Generic Transcription Pathway; Heme degradation; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Innate Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Intracellular signaling by second messengers; Ion channel transport; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; L1CAM interactions; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroids; NCAM signaling for neurite out-growth; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH4 Intracellular Domain Regulates Transcription; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Nilotinib-resistant KIT mutants; Non-integrin membrane-ECM interactions; Oncogenic MAPK signaling; PDGFR mutants bind TKIs; PI-3K cascade:FGFR1; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phase I - Functionalization of compounds; Phospholipase C-mediated cascade: FGFR1; Platelet activation, signaling and aggregation; Platelet degranulation; Prolonged ERK activation events; RAF activation; RAF/MAP kinase cascade; RET signaling; RNA Polymerase II Transcription; Rap1 signalling; Recycling of bile acids and salts; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; SHC-mediated cascade:FGFR1; SHOC2 M1731 mutant abolishes MRAS complex function; SLC transporter disorders; SLC-mediated transmembrane transport; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by KIT in disease; Signaling by MRAS-complex mutants; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by extracellular domain mutants of KIT; Signaling by high-kinase activity BRAF mutants; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by plasma membrane FGFR1 fusions; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to p38 via RIT and RIN; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Spry regulation of FGF signaling; Stimuli-sensing channels; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Xenobiotics; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K49810818","pert_iname":"sorafenib","canonical_smiles":"CNC(=O)c1cccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)c1","inchi_key":"CGFGJVMEGKQFPL-UHFFFAOYSA-N","target":"FGFR1; FLT1; FLT3; FLT4; KDR; KIT; DDR2; PDGFRB; RAF1; RET; BRAF","MOA":"KIT inhibitor; RAF inhibitor; FLT3 inhibitor; PDGFR inhibitor; VEGFR inhibitor; RET tyrosine kinase inhibitor","is_touchstone":0,"pubchem_cid":"406563","NameAliasMer":"sorafenib","MOAclue":"FLT3 inhibitor; KIT inhibitor; PDGFR receptor inhibitor; RAF inhibitor; VEGFR inhibitor; RET tyrosine kinase inhibitor","mergeMOA":"KIT inhibitor; RAF inhibitor; FLT3 inhibitor; PDGFR inhibitor; VEGFR inhibitor; RET tyrosine kinase inhibitor; PDGFR receptor inhibitor","t_gn_sym":"ARAF; BRAF; CCNC; CDK8; CYP2B6; CYP2C8; CYP3A5; DDR1; DDR2; FLT1; FLT3; FLT4; HIPK4; KDR; KIT; MAPK15; MLTK; PDGFB; PDGFRA; PDGFRB; RAF1; RET; SLCO1B3; TIE1","mergeTargets":"FGFR1; FLT1; FLT3; FLT4; KDR; KIT; DDR2; PDGFRB; RAF1; RET; BRAF; ARAF; CCNC; CDK8; CYP2B6; CYP2C8; CYP3A5; DDR1; HIPK4; MAPK15; MLTK; PDGFB; PDGFRA; SLCO1B3; TIE1","Ntar":25,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Adaptive Immune System; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Axon guidance; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CYP2E1 reactions; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Dasatinib-resistant KIT mutants; Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Downstream signal transduction; Downstream signaling of activated FGFR1; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; Extracellular matrix organization; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; FRS-mediated FGFR1 signaling; Fatty acid metabolism; Fatty acids; Frs2-mediated activation; GP1b-IX-V activation signalling; Gain-of-function MRAS complexes activate RAF signaling; Gene expression (Transcription); Generic Transcription Pathway; Heme degradation; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Innate Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Intracellular signaling by second messengers; Ion channel transport; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; L1CAM interactions; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroids; NCAM signaling for neurite out-growth; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH4 Intracellular Domain Regulates Transcription; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Nilotinib-resistant KIT mutants; Non-integrin membrane-ECM interactions; Oncogenic MAPK signaling; PDGFR mutants bind TKIs; PI-3K cascade:FGFR1; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phase I - Functionalization of compounds; Phospholipase C-mediated cascade: FGFR1; Platelet activation, signaling and aggregation; Platelet degranulation; Prolonged ERK activation events; RAF activation; RAF/MAP kinase cascade; RET signaling; RNA Polymerase II Transcription; Rap1 signalling; Recycling of bile acids and salts; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; SHC-mediated cascade:FGFR1; SHOC2 M1731 mutant abolishes MRAS complex function; SLC transporter disorders; SLC-mediated transmembrane transport; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by KIT in disease; Signaling by MRAS-complex mutants; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by extracellular domain mutants of KIT; Signaling by high-kinase activity BRAF mutants; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by plasma membrane FGFR1 fusions; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to p38 via RIT and RIN; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Spry regulation of FGF signaling; Stimuli-sensing channels; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Xenobiotics; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-M64432851","pert_iname":"sunitinib","canonical_smiles":"CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2/C(=O)Nc3ccc(F)cc23)c1C","inchi_key":"WINHZLLDWRZWRT-ATVHPVEESA-N","target":"FLT1; FLT3; FLT4; KDR; KIT; PDGFRA; PDGFRB; RET","MOA":"KIT inhibitor; FLT3 inhibitor; PDGFR inhibitor; VEGFR inhibitor; RET tyrosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"73707432","NameAliasMer":"sunitinib","MOAclue":"FLT3 inhibitor; KIT inhibitor; PDGFR receptor inhibitor; RET tyrosine kinase inhibitor; VEGFR inhibitor; PLK inhibitor","mergeMOA":"KIT inhibitor; FLT3 inhibitor; PDGFR inhibitor; VEGFR inhibitor; RET tyrosine kinase inhibitor; PDGFR receptor inhibitor; PLK inhibitor","t_gn_sym":"CSF1R; FLT1; FLT3; FLT4; KDR; KIT; PDGFRA; PDGFRB; RET","mergeTargets":"FLT1; FLT3; FLT4; KDR; KIT; PDGFRA; PDGFRB; RET; CSF1R","Ntar":9,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; Extracellular matrix organization; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Gene expression (Transcription); Generic Transcription Pathway; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Intracellular signaling by second messengers; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Nilotinib-resistant KIT mutants; Other interleukin signaling; PDGFR mutants bind TKIs; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RET signaling; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH4; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional Regulation by VENTX; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K89162000","pert_iname":"tandutinib","canonical_smiles":"COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1","inchi_key":"UXXQOJXBIDBUAC-UHFFFAOYSA-N","target":"FLT3; KIT; PDGFRA; PDGFRB","MOA":"KIT inhibitor; FLT3 inhibitor; PDGFR inhibitor","is_touchstone":1,"pubchem_cid":"3038522","chembl_id":"CHEMBL124660","molregno":205165,"PubChem_ID":3038522,"DrugBank_ID":"DB05465","pref_name":"TANDUTINIB","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2000,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Platelet-derived growth factor receptor beta inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"tandutinib","MOAclue":"FLT3 inhibitor; KIT inhibitor; PDGFR receptor inhibitor","mergeMOA":"KIT inhibitor; FLT3 inhibitor; PDGFR inhibitor; PDGFR receptor inhibitor; Platelet-derived growth factor receptor beta inhibitor","t_gn_sym":"CSF1R; FLT3; KIT; PDGFD; PDGFRA; PDGFRB","mergeTargets":"FLT3; KIT; PDGFRA; PDGFRB; CSF1R; PDGFD","Ntar":6,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Dasatinib-resistant KIT mutants; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Gene expression (Transcription); Generic Transcription Pathway; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Insulin receptor signalling cascade; Intracellular signaling by second messengers; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nilotinib-resistant KIT mutants; Other interleukin signaling; PDGFR mutants bind TKIs; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional Regulation by VENTX; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K84564571","pert_iname":"telatinib","canonical_smiles":"CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1","inchi_key":"QFCXANHHBCGMAS-UHFFFAOYSA-N","target":"KDR","MOA":"KIT inhibitor; PDGFR inhibitor; VEGFR inhibitor","NameAliasMer":"telatinib","mergeMOA":"KIT inhibitor; PDGFR inhibitor; VEGFR inhibitor","mergeTargets":"KDR","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Diseases of signal transduction by growth factor receptors and second messengers; Extracellular matrix organization; Integrin cell surface interactions; Neurophilin interactions with VEGF and VEGFR; Signal Transduction; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K70163715","pert_iname":"vatalanib","canonical_smiles":"Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1","inchi_key":"YCOYDOIWSSHVCK-UHFFFAOYSA-N","target":"FLT1; FLT4; KDR; KIT; PDGFRB","MOA":"KIT inhibitor; PDGFR inhibitor; VEGFR inhibitor","is_touchstone":0,"pubchem_cid":"9886292","NameAliasMer":"vatalanib","mergeMOA":"KIT inhibitor; PDGFR inhibitor; VEGFR inhibitor","t_gn_sym":"FLT1; FLT4; KDR","mergeTargets":"FLT1; FLT4; KDR; KIT; PDGFRB","Ntar":5,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Dasatinib-resistant KIT mutants; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of KIT mutants; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; Imatinib-resistant KIT mutants; Integrin cell surface interactions; Intracellular signaling by second messengers; KIT mutants bind TKIs; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of the PI3K/AKT network; Neurophilin interactions with VEGF and VEGFR; Nilotinib-resistant KIT mutants; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regulation of KIT signaling; Signal Transduction; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH4; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by VEGF; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sunitinib-resistant KIT mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K64925568","pert_iname":"AMG-232","canonical_smiles":"CC(C)[C@@H](CS(=O)(=O)C(C)C)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1","inchi_key":"DRLCSJFKKILATL-YWCVFVGNSA-N","target":"MDM2","MOA":"MDM inhibitor","NameAliasMer":"AMG-232","mergeMOA":"MDM inhibitor","mergeTargets":"MDM2","Ntar":1,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; G1/S DNA Damage Checkpoints; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Intracellular signaling by second messengers; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription factors; SUMOylation of ubiquitinylation proteins; Signal Transduction; Stabilization of p53; Trafficking of AMPA receptors; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; Ub-specific processing proteases; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K17349619","pert_iname":"HLI-373","canonical_smiles":"CN(C)CCCNc1c2ccccc2n(C)c2nc(=O)n(C)c(=O)c12","inchi_key":"LNRUPMPQQGPSQT-UHFFFAOYSA-N","target":"MDM2","MOA":"MDM inhibitor","is_touchstone":1,"pubchem_cid":"435678","NameAliasMer":"HLI-373","MOAclue":"MDM inhibitor","mergeMOA":"MDM inhibitor","t_gn_sym":"MDM2","mergeTargets":"MDM2","Ntar":1,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; G1/S DNA Damage Checkpoints; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Intracellular signaling by second messengers; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription factors; SUMOylation of ubiquitinylation proteins; Signal Transduction; Stabilization of p53; Trafficking of AMPA receptors; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; Ub-specific processing proteases; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K65924316","pert_iname":"serdemetan","canonical_smiles":"C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1","inchi_key":"CEGSUKYESLWKJP-UHFFFAOYSA-N","target":"MDM2","MOA":"MDM inhibitor","is_touchstone":1,"pubchem_cid":"60167550","NameAliasMer":"serdemetan","MOAclue":"MDM inhibitor","mergeMOA":"MDM inhibitor","t_gn_sym":"MDM2","mergeTargets":"MDM2","Ntar":1,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; G1/S DNA Damage Checkpoints; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Intracellular signaling by second messengers; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription factors; SUMOylation of ubiquitinylation proteins; Signal Transduction; Stabilization of p53; Trafficking of AMPA receptors; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; Ub-specific processing proteases; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K60219430","pert_iname":"serdemetan","canonical_smiles":"C(Cc1c[nH]c2ccccc12)Nc1cccc(Nc2ccncc2)c1","inchi_key":"JCKLHFMOFAYQHE-UHFFFAOYSA-N","target":"MDM2","MOA":"MDM inhibitor","is_touchstone":1,"pubchem_cid":"60167550","NameAliasMer":"serdemetan","MOAclue":"MDM inhibitor","mergeMOA":"MDM inhibitor","t_gn_sym":"MDM2","mergeTargets":"MDM2","Ntar":1,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; G1/S DNA Damage Checkpoints; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Intracellular signaling by second messengers; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription factors; SUMOylation of ubiquitinylation proteins; Signal Transduction; Stabilization of p53; Trafficking of AMPA receptors; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; Ub-specific processing proteases; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K93095519","pert_iname":"SJ-172550","canonical_smiles":"CCOc1cc(cc(Cl)c1OCC(=O)OC)C=C1C(=O)N(N=C/1C)c1ccccc1","inchi_key":"RKKFQJXGAQWHBZ-YVLHZVERSA-N","target":"MDM4","MOA":"MDM inhibitor","is_touchstone":1,"pubchem_cid":"1317466","chembl_id":"CHEMBL3347643","molregno":1797075,"PubChem_ID":1317466,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SJ-172550","MOAclue":"MDM inhibitor","mergeMOA":"MDM inhibitor","t_gn_sym":"MDM4","mergeTargets":"MDM4","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; G1/S DNA Damage Checkpoints; Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Stabilization of p53; Transcriptional Regulation by TP53; Ub-specific processing proteases; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K73255294","pert_iname":"nutlin-3","canonical_smiles":"COc1ccc(C2=N[C@@H]([C@@H](N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1","inchi_key":"BDUHCSBCVGXTJM-IZLXSDGUSA-N","target":"MDM2","MOA":"MDM inhibitor","NameAliasMer":"nutlin-3","mergeMOA":"MDM inhibitor","mergeTargets":"MDM2","Ntar":1,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; G1/S DNA Damage Checkpoints; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Intracellular signaling by second messengers; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription factors; SUMOylation of ubiquitinylation proteins; Signal Transduction; Stabilization of p53; Trafficking of AMPA receptors; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; Ub-specific processing proteases; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K53523901","pert_iname":"arctigenin","canonical_smiles":"COc1cc(C[C@@H]2[C@@H](Cc3ccc(OC)c(OC)c3)COC2=O)ccc1O","inchi_key":"NQWVSMVXKMHKTF-JKSUJKDBSA-N","target":"CHUK; MAP2K1","MOA":"MEK inhibitor","is_touchstone":1,"pubchem_cid":"64981","chembl_id":"CHEMBL435734","molregno":291051,"PubChem_ID":64981,"pref_name":"ARCTIGENIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"arctigenin","MOAclue":"MEK inhibitor","mergeMOA":"MEK inhibitor","t_gn_sym":"ADIPOR1; AHR; CHUK; MAP2K1","mergeTargets":"CHUK; MAP2K1; ADIPOR1; AHR","Ntar":4,"isLAD":true,"Target_pathway":"AKT phosphorylates targets in the cytosol; AMPK inhibits chREBP transcriptional activation activity; Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; Aryl hydrocarbon receptor signalling; Axon guidance; Biological oxidations; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Class I MHC mediated antigen processing & presentation; Constitutive Signaling by AKT1 E17K in Cancer; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; Endogenous sterols; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Frs2-mediated activation; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; L1CAM interactions; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism; Metabolism of lipids; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NIK-->noncanonical NF-kB signaling; NOD1/2 Signaling Pathway; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PPARA activates gene expression; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phase I - Functionalization of compounds; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RIP-mediated NFkB activation via ZBP1; Regulation of TNFR1 signaling; Regulation of lipid metabolism by PPARalpha; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; Xenobiotics; ZBP1(DAI) mediated induction of type I IFNs"}
{"pert_id":"BRD-K89014967","pert_iname":"AS-703026","canonical_smiles":"OC[C@@H](O)CNC(=O)c1ccncc1Nc1ccc(I)cc1F","inchi_key":"VIUAUNHCRHHYNE-JTQLQIEISA-N","target":"MAP2K1; MAP2K2","MOA":"MEK inhibitor","is_touchstone":1,"pubchem_cid":"44187362","chembl_id":"CHEMBL2107832","molregno":1380102,"PubChem_ID":44187362,"DrugBank_ID":"DB14904","pref_name":"PIMASERTIB","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2012,"usan_stem":"-sertib","usan_stem_definition":"serine/threonine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Dual specificity mitogen-activated protein kinase kinase 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"AS-703026","MOAclue":"MEK inhibitor","mergeMOA":"MEK inhibitor; Dual specificity mitogen-activated protein kinase kinase 1 inhibitor","t_gn_sym":"MAP2K1; MAP2K2","mergeTargets":"MAP2K1; MAP2K2","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; L1CAM interactions; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins"}
{"pert_id":"BRD-K73368362","pert_iname":"BIX-02189","canonical_smiles":"CN(C)Cc1cccc(NC(c2ccccc2)=C2/C(=O)Nc3cc(ccc23)C(=O)N(C)C)c1","inchi_key":"HOMJAAIVTDVQJA-IZHYLOQSSA-N","target":"MAPK7; MAP2K5","MOA":"MEK inhibitor","is_touchstone":0,"pubchem_cid":"46931012","NameAliasMer":"BIX-02189","mergeMOA":"MEK inhibitor","mergeTargets":"MAPK7; MAP2K5","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Developmental Biology; ERK/MAPK targets; ERKs are inactivated; G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Immune System; Innate Immune System; Interleukin-17 signaling; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Nervous system development; Nuclear Events (kinase and transcription factor activation); RET signaling; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signalling to ERK5; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-K06753942","pert_iname":"nobiletin","canonical_smiles":"COc1ccc(cc1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1","inchi_key":"MRIAQLRQZPPODS-UHFFFAOYSA-N","target":"MAP2K1","MOA":"MEK inhibitor","is_touchstone":1,"pubchem_cid":"72344","chembl_id":"CHEMBL76447","molregno":121290,"PubChem_ID":72344,"pref_name":"NOBILETIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"nobiletin","MOAclue":"MEK inhibitor","mergeMOA":"MEK inhibitor","t_gn_sym":"ABCB1; MAP2K1; TYR","mergeTargets":"MAP2K1; ABCB1; TYR","Ntar":3,"isLAD":true,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Axon guidance; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; L1CAM interactions; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Melanin biosynthesis; Metabolism; Metabolism of amino acids and derivatives; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transport of small molecules; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins"}
{"pert_id":"BRD-K49865102","pert_iname":"PD-0325901","canonical_smiles":"OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F","inchi_key":"SUDAHWBOROXANE-SECBINFHSA-N","target":"MAP2K1","MOA":"MEK inhibitor; MAP kinase inhibitor; Protein kinase inhibitor","is_touchstone":0,"pubchem_cid":"10206158","chembl_id":"CHEMBL450775","molregno":453227,"PubChem_ID":10206158,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PD-0325901","MOAclue":"MEK inhibitor; MAP kinase inhibitor; Protein kinase inhibitor","mergeMOA":"MEK inhibitor; MAP kinase inhibitor; Protein kinase inhibitor","t_gn_sym":"MAP2K1; MAP2K2","mergeTargets":"MAP2K1; MAP2K2","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; L1CAM interactions; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins"}
{"pert_id":"BRD-A50454580","pert_iname":"PD-0325901","canonical_smiles":"OCC(O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F","inchi_key":"SUDAHWBOROXANE-UHFFFAOYSA-N","target":"MAP2K1","MOA":"MEK inhibitor; MAP kinase inhibitor; Protein kinase inhibitor","is_touchstone":0,"pubchem_cid":"10206158","chembl_id":"CHEMBL450775","molregno":453227,"PubChem_ID":10206158,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PD-0325901","MOAclue":"MEK inhibitor; MAP kinase inhibitor; Protein kinase inhibitor","mergeMOA":"MEK inhibitor; MAP kinase inhibitor; Protein kinase inhibitor","t_gn_sym":"MAP2K1; MAP2K2","mergeTargets":"MAP2K1; MAP2K2","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; L1CAM interactions; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins"}
{"pert_id":"BRD-K05104363","pert_iname":"PD-184352","canonical_smiles":"Fc1ccc(C(=O)NOCC2CC2)c(Nc2ccc(I)cc2Cl)c1F","inchi_key":"GFMMXOIFOQCCGU-UHFFFAOYSA-N","target":"MAP2K1","MOA":"MEK inhibitor","is_touchstone":1,"pubchem_cid":"6918454","chembl_id":"CHEMBL105442","molregno":169054,"PubChem_ID":6918454,"DrugBank_ID":"DB12429","pref_name":"CI-1040","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Dual specificity mitogen-activated protein kinase kinase 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Allosteric inhibitor","NameAliasMer":"PD-184352","MOAclue":"MEK inhibitor","mergeMOA":"MEK inhibitor; Dual specificity mitogen-activated protein kinase kinase 1 inhibitor","t_gn_sym":"MAP2K1; MAP2K2; MAP3K1; MAP3K2","mergeTargets":"MAP2K1; MAP2K2; MAP3K1; MAP3K2","Ntar":4,"isLAD":false,"Target_pathway":"Axon guidance; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Frs2-mediated activation; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; L1CAM interactions; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins"}
{"pert_id":"BRD-K88677950","pert_iname":"PD-198306","canonical_smiles":"Cc1cc(I)ccc1Nc1c(F)c(F)c(F)cc1C(=O)NOCC1CC1","inchi_key":"UHAXDAKQGVISBZ-UHFFFAOYSA-N","target":"MAP2K1; MAP2K2","MOA":"MEK inhibitor; MAP kinase inhibitor","is_touchstone":1,"pubchem_cid":"9956637","chembl_id":"CHEMBL1474985","molregno":898869,"PubChem_ID":9956637,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PD-198306","MOAclue":"MAP kinase inhibitor; MEK inhibitor","mergeMOA":"MEK inhibitor; MAP kinase inhibitor","t_gn_sym":"MAP2K1; MAP2K2; MAPK3","mergeTargets":"MAP2K1; MAP2K2; MAPK3","Ntar":3,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Activation of the AP-1 family of transcription factors; Advanced glycosylation endproduct receptor signaling; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptotic factor-mediated response; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of apoptosome; Frs2-mediated activation; G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; Hemostasis; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interferon Signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Nuclear events stimulated by ALK signaling in cancer; Oncogene Induced Senescence; Oncogenic MAPK signaling; Oxidative Stress Induced Senescence; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Programmed Cell Death; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of HSF1-mediated heat shock response; Regulation of PTEN gene transcription; Regulation of actin dynamics for phagocytic cup formation; Regulation of the apoptosome activity; Response of Mtb to phagocytosis; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal attenuation; Signal transduction by L1; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Spry regulation of FGF signaling; Suppression of apoptosis; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX2; Transmission across Chemical Synapses; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins"}
{"pert_id":"BRD-K62810658","pert_iname":"PD-98059","canonical_smiles":"COc1cccc(-c2cc(=O)c3ccccc3o2)c1N","inchi_key":"QFWCYNPOPKQOKV-UHFFFAOYSA-N","target":"MAP2K1","MOA":"MEK inhibitor; MAP kinase inhibitor","is_touchstone":1,"pubchem_cid":"4713","chembl_id":"CHEMBL35482","molregno":50222,"PubChem_ID":4713,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PD-98059","MOAclue":"MEK inhibitor; MAP kinase inhibitor","mergeMOA":"MEK inhibitor; MAP kinase inhibitor","t_gn_sym":"AKT1; CHEK1; GSK3B; LCK; MAP2K1; MAP2K2; MAPK11; MAPK12; MAPK14; MAPK3; MAPK8; PRKCA; RAF1; ROCK1; RPS6KB1; SGK1","mergeTargets":"MAP2K1; AKT1; CHEK1; GSK3B; LCK; MAP2K2; MAPK11; MAPK12; MAPK14; MAPK3; MAPK8; PRKCA; RAF1; ROCK1; RPS6KB1; SGK1","Ntar":16,"isLAD":true,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Acetylcholine regulates insulin secretion; Activation of ATR in response to replication stress; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of NMDA receptors and postsynaptic events; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Advanced glycosylation endproduct receptor signaling; Anti-inflammatory response favouring Leishmania parasite infection; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downstream TCR signaling; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; FOXO-mediated transcription; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of apoptosome; Frs2-mediated activation; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; GLI3 is processed to GLI3R by the proteasome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gain-of-function MRAS complexes activate RAF signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; Hedgehog 'off' state; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; ISG15 antiviral mechanism; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Integration of energy metabolism; Integrin signaling; Interferon Signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Ion channel transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KSRP (KHSRP) binds and destabilizes mRNA; Killing mechanisms; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MTOR signalling; Maturation of nucleoprotein; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NCAM signaling for neurite out-growth; NGF-stimulated transcription; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear events stimulated by ALK signaling in cancer; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PCP/CE pathway; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Positive epigenetic regulation of rRNA expression; Post NMDA receptor activation events; Potential therapeutics for SARS; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Programmed Cell Death; Prolonged ERK activation events; RAB GEFs exchange GTP for GDP on RABs; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RND3 GTPase cycle; ROBO receptors bind AKAP5; RSK activation; RUNX2 regulates bone development; RUNX2 regulates genes involved in cell migration; RUNX2 regulates osteoblast differentiation; Rab regulation of trafficking; Rap1 signalling; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of HSF1-mediated heat shock response; Regulation of KIT signaling; Regulation of PTEN gene transcription; Regulation of PTEN stability and activity; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of actin dynamics for phagocytic cup formation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of the apoptosome activity; Response of Mtb to phagocytosis; Response to elevated platelet cytosolic Ca2+; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SHC1 events in ERBB2 signaling; SHOC2 M1731 mutant abolishes MRAS complex function; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signal amplification; Signal attenuation; Signal transduction by L1; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by BRAF and RAF1 fusions; Signaling by CTNNB1 phospho-site mutants; Signaling by ERBB2; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MAP2K mutants; Signaling by MRAS-complex mutants; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Spry regulation of FGF signaling; Stimuli-sensing channels; Suppression of apoptosis; Syndecan interactions; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by E2F6; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Transport of small molecules; Truncations of AMER1 destabilize the destruction complex; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; WNT5:FZD7-mediated leishmania damping; WNT5A-dependent internalization of FZD4; activated TAK1 mediates p38 MAPK activation; eNOS activation; mTORC1-mediated signalling; p38MAPK events; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K85751432","pert_iname":"refametinib","canonical_smiles":"COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1","inchi_key":"RDSACQWTXKSHJT-NSHDSACASA-N","target":"MAP2K1; MAP2K2","MOA":"MEK inhibitor","NameAliasMer":"refametinib","mergeMOA":"MEK inhibitor","mergeTargets":"MAP2K1; MAP2K2","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; L1CAM interactions; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins"}
{"pert_id":"BRD-K57080016","pert_iname":"selumetinib","canonical_smiles":"Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO","inchi_key":"CYOHGALHFOKKQC-UHFFFAOYSA-N","target":"MAP2K1","MOA":"MEK inhibitor","is_touchstone":1,"pubchem_cid":"10127622","chembl_id":"CHEMBL1614701","molregno":1037712,"PubChem_ID":10127622,"DrugBank_ID":"DB11689","pref_name":"SELUMETINIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2020,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2009,"availability_type":1,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors: mitogen-activated protein (MAP) kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Dual specificity mitogen-activated protein kinase kinase 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Non-adenosine-5'-triphosphate (ATP) competitive inhibitor","NameAliasMer":"selumetinib","MOAclue":"MEK inhibitor","mergeMOA":"MEK inhibitor; Dual specificity mitogen-activated protein kinase kinase 1 inhibitor","t_gn_sym":"MAP2K1; MAP2K2","mergeTargets":"MAP2K1; MAP2K2","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; L1CAM interactions; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins"}
{"pert_id":"BRD-K26667523","pert_iname":"TAK-733","canonical_smiles":"Cn1c2ncn(C[C@@H](O)CO)c(=O)c2c(Nc2ccc(I)cc2F)c(F)c1=O","inchi_key":"RCLQNICOARASSR-SECBINFHSA-N","target":"MAP2K1","MOA":"MEK inhibitor","NameAliasMer":"TAK-733","mergeMOA":"MEK inhibitor","t_gn_sym":"MAP2K1","mergeTargets":"MAP2K1","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; L1CAM interactions; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins"}
{"pert_id":"BRD-K12343256","pert_iname":"trametinib","canonical_smiles":"CC(=O)Nc1cccc(c1)-n1c2c(C)c(=O)n(C)c(Nc3ccc(I)cc3F)c2c(=O)n(C2CC2)c1=O","inchi_key":"LIRYPHYGHXZJBZ-UHFFFAOYSA-N","target":"MAP2K1; MAP2K2","MOA":"MEK inhibitor","is_touchstone":0,"pubchem_cid":"11707110","chembl_id":"CHEMBL2103875","molregno":1376145,"PubChem_ID":11707110,"DrugBank_ID":"DB08911","pref_name":"TRAMETINIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":2011,"availability_type":-1,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors: mitogen-activated protein (MAP) kinase inhibitors","withdrawn_flag":0,"NameAliasMer":"trametinib","mergeMOA":"MEK inhibitor","t_gn_sym":"MAP2K1; MAP2K2","mergeTargets":"MAP2K1; MAP2K2","Ntar":2,"isLAD":true,"Target_pathway":"Axon guidance; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; L1CAM interactions; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins"}
{"pert_id":"BRD-K91701654","pert_iname":"U-0126","canonical_smiles":"NC(Sc1ccccc1N)=C(C#N)/C(C#N)=C(/N)Sc1ccccc1N","inchi_key":"DVEXZJFMOKTQEZ-MJZABRMRSA-N","target":"MAP2K1; MAP2K2","MOA":"MEK inhibitor","is_touchstone":1,"pubchem_cid":"3006531","chembl_id":"CHEMBL34704","molregno":50681,"PubChem_ID":3006531,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"U-0126","MOAclue":"MEK inhibitor","mergeMOA":"MEK inhibitor","t_gn_sym":"AKT1; CHEK1; GSK3B; JAK2; LCK; MAP2K1; MAP2K2; MAP2K7; MAPK11; MAPK12; MAPK14; MAPK8; PRKCA; RAF1; ROCK1; RPS6KB1; SGK1","mergeTargets":"MAP2K1; MAP2K2; AKT1; CHEK1; GSK3B; JAK2; LCK; MAP2K7; MAPK11; MAPK12; MAPK14; MAPK8; PRKCA; RAF1; ROCK1; RPS6KB1; SGK1","Ntar":17,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Acetylcholine regulates insulin secretion; Activation of ATR in response to replication stress; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downstream TCR signaling; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERK/MAPK targets; ESR-mediated signaling; Epigenetic regulation of gene expression; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FLT3 Signaling; FLT3 signaling through SRC family kinases; FOXO-mediated transcription; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Frs2-mediated activation; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; GLI3 is processed to GLI3R by the proteasome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gain-of-function MRAS complexes activate RAF signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Growth hormone receptor signaling; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; Hedgehog 'off' state; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; IL-6-type cytokine receptor ligand interactions; Immune System; Inactivation of CSF3 (G-CSF) signaling; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Integration of energy metabolism; Integrin signaling; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Ion channel transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KSRP (KHSRP) binds and destabilizes mRNA; Killing mechanisms; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MTOR signalling; Maturation of nucleoprotein; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NGF-stimulated transcription; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PCP/CE pathway; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Positive epigenetic regulation of rRNA expression; Potential therapeutics for SARS; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Programmed Cell Death; Prolactin receptor signaling; Prolonged ERK activation events; RAB GEFs exchange GTP for GDP on RABs; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RMTs methylate histone arginines; RNA Polymerase II Transcription; RND3 GTPase cycle; ROBO receptors bind AKAP5; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Rap1 signalling; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of HSF1-mediated heat shock response; Regulation of IFNG signaling; Regulation of KIT signaling; Regulation of PTEN stability and activity; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SHC1 events in ERBB2 signaling; SHOC2 M1731 mutant abolishes MRAS complex function; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Sensory Perception; Signal Transduction; Signal amplification; Signal transduction by L1; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by CTNNB1 phospho-site mutants; Signaling by ERBB2; Signaling by Erythropoietin; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by MAP2K mutants; Signaling by MRAS-complex mutants; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Stimuli-sensing channels; Syndecan interactions; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; The role of Nef in HIV-1 replication and disease pathogenesis; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by E2F6; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Transport of small molecules; Truncations of AMER1 destabilize the destruction complex; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; WNT5:FZD7-mediated leishmania damping; WNT5A-dependent internalization of FZD4; activated TAK1 mediates p38 MAPK activation; eNOS activation; mTORC1-mediated signalling; p38MAPK events; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K18787491","pert_iname":"U-0126","canonical_smiles":"NC(Sc1ccccc1N)=C(C#N)/C(C#N)=C(N)Sc1ccccc1N","inchi_key":"DVEXZJFMOKTQEZ-JYFOCSDGSA-N","target":"MAP2K1; MAP2K2","MOA":"MEK inhibitor","is_touchstone":1,"pubchem_cid":"3006531","chembl_id":"CHEMBL34704","molregno":50681,"PubChem_ID":3006531,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"U-0126","MOAclue":"MEK inhibitor","mergeMOA":"MEK inhibitor","t_gn_sym":"AKT1; CHEK1; GSK3B; JAK2; LCK; MAP2K1; MAP2K2; MAP2K7; MAPK11; MAPK12; MAPK14; MAPK8; PRKCA; RAF1; ROCK1; RPS6KB1; SGK1","mergeTargets":"MAP2K1; MAP2K2; AKT1; CHEK1; GSK3B; JAK2; LCK; MAP2K7; MAPK11; MAPK12; MAPK14; MAPK8; PRKCA; RAF1; ROCK1; RPS6KB1; SGK1","Ntar":17,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Acetylcholine regulates insulin secretion; Activation of ATR in response to replication stress; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downstream TCR signaling; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERK/MAPK targets; ESR-mediated signaling; Epigenetic regulation of gene expression; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FLT3 Signaling; FLT3 signaling through SRC family kinases; FOXO-mediated transcription; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Frs2-mediated activation; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; GLI3 is processed to GLI3R by the proteasome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gain-of-function MRAS complexes activate RAF signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Growth hormone receptor signaling; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; Hedgehog 'off' state; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; IL-6-type cytokine receptor ligand interactions; Immune System; Inactivation of CSF3 (G-CSF) signaling; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Integration of energy metabolism; Integrin signaling; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Ion channel transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KSRP (KHSRP) binds and destabilizes mRNA; Killing mechanisms; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MTOR signalling; Maturation of nucleoprotein; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NGF-stimulated transcription; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PCP/CE pathway; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Positive epigenetic regulation of rRNA expression; Potential therapeutics for SARS; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Programmed Cell Death; Prolactin receptor signaling; Prolonged ERK activation events; RAB GEFs exchange GTP for GDP on RABs; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RMTs methylate histone arginines; RNA Polymerase II Transcription; RND3 GTPase cycle; ROBO receptors bind AKAP5; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Rap1 signalling; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of HSF1-mediated heat shock response; Regulation of IFNG signaling; Regulation of KIT signaling; Regulation of PTEN stability and activity; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SHC1 events in ERBB2 signaling; SHOC2 M1731 mutant abolishes MRAS complex function; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Sensory Perception; Signal Transduction; Signal amplification; Signal transduction by L1; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by CTNNB1 phospho-site mutants; Signaling by ERBB2; Signaling by Erythropoietin; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by MAP2K mutants; Signaling by MRAS-complex mutants; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Stimuli-sensing channels; Syndecan interactions; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; The role of Nef in HIV-1 replication and disease pathogenesis; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by E2F6; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Transport of small molecules; Truncations of AMER1 destabilize the destruction complex; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; WNT5:FZD7-mediated leishmania damping; WNT5A-dependent internalization of FZD4; activated TAK1 mediates p38 MAPK activation; eNOS activation; mTORC1-mediated signalling; p38MAPK events; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K46419649","pert_iname":"U-0126","canonical_smiles":"NC(=C(C#N)C(=C(N)Sc1ccccc1N)C#N)Sc2ccccc2N","inchi_key":"DVEXZJFMOKTQEZ-UHFFFAOYSA-N","target":"MAP2K1; MAP2K2","MOA":"MEK inhibitor","is_touchstone":1,"pubchem_cid":"3006531","chembl_id":"CHEMBL34704","molregno":50681,"PubChem_ID":3006531,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"U-0126","MOAclue":"MEK inhibitor","mergeMOA":"MEK inhibitor","t_gn_sym":"AKT1; CHEK1; GSK3B; JAK2; LCK; MAP2K1; MAP2K2; MAP2K7; MAPK11; MAPK12; MAPK14; MAPK8; PRKCA; RAF1; ROCK1; RPS6KB1; SGK1","mergeTargets":"MAP2K1; MAP2K2; AKT1; CHEK1; GSK3B; JAK2; LCK; MAP2K7; MAPK11; MAPK12; MAPK14; MAPK8; PRKCA; RAF1; ROCK1; RPS6KB1; SGK1","Ntar":17,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Acetylcholine regulates insulin secretion; Activation of ATR in response to replication stress; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downstream TCR signaling; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERK/MAPK targets; ESR-mediated signaling; Epigenetic regulation of gene expression; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FLT3 Signaling; FLT3 signaling through SRC family kinases; FOXO-mediated transcription; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Frs2-mediated activation; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; GLI3 is processed to GLI3R by the proteasome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gain-of-function MRAS complexes activate RAF signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Growth hormone receptor signaling; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; Hedgehog 'off' state; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; IL-6-type cytokine receptor ligand interactions; Immune System; Inactivation of CSF3 (G-CSF) signaling; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Integration of energy metabolism; Integrin signaling; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Ion channel transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KSRP (KHSRP) binds and destabilizes mRNA; Killing mechanisms; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MTOR signalling; Maturation of nucleoprotein; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NGF-stimulated transcription; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PCP/CE pathway; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Positive epigenetic regulation of rRNA expression; Potential therapeutics for SARS; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Programmed Cell Death; Prolactin receptor signaling; Prolonged ERK activation events; RAB GEFs exchange GTP for GDP on RABs; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RMTs methylate histone arginines; RNA Polymerase II Transcription; RND3 GTPase cycle; ROBO receptors bind AKAP5; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Rap1 signalling; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of HSF1-mediated heat shock response; Regulation of IFNG signaling; Regulation of KIT signaling; Regulation of PTEN stability and activity; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SHC1 events in ERBB2 signaling; SHOC2 M1731 mutant abolishes MRAS complex function; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Sensory Perception; Signal Transduction; Signal amplification; Signal transduction by L1; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by CTNNB1 phospho-site mutants; Signaling by ERBB2; Signaling by Erythropoietin; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by MAP2K mutants; Signaling by MRAS-complex mutants; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Stimuli-sensing channels; Syndecan interactions; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; The role of Nef in HIV-1 replication and disease pathogenesis; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by E2F6; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Transport of small molecules; Truncations of AMER1 destabilize the destruction complex; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; WNT5:FZD7-mediated leishmania damping; WNT5A-dependent internalization of FZD4; activated TAK1 mediates p38 MAPK activation; eNOS activation; mTORC1-mediated signalling; p38MAPK events; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-A14941520","pert_iname":"dofequidar","canonical_smiles":"OC(COc1cccc2ncccc12)CN1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1","inchi_key":"KLWUUPVJTLHYIM-UHFFFAOYSA-N","target":"ABCC1; ABCB1","MOA":"MRP inhibitor; P-glycoprotein inhibitor","NameAliasMer":"dofequidar","mergeMOA":"MRP inhibitor; P-glycoprotein inhibitor","t_gn_sym":"ABCB1; ABCB5","mergeTargets":"ABCC1; ABCB1; ABCB5","Ntar":3,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Arachidonic acid metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cobalamin (Cbl, vitamin B12) transport and metabolism; Cytoprotection by HMOX1; Fatty acid metabolism; Heme degradation; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Synthesis of Leukotrienes (LT) and Eoxins (EX); Transport of small molecules"}
{"pert_id":"BRD-A00077618","pert_iname":"8-bromo-cGMP","canonical_smiles":"Nc1nc(O)c2nc(Br)n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c2n1","inchi_key":"YUFCOOWNNHGGOD-UMMCILCDSA-N","target":"PRKG1","MOA":"PKA activator","NameAliasMer":"8-bromo-cGMP","mergeMOA":"PKA activator","mergeTargets":"PRKG1","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Beta-catenin independent WNT signaling; Ca2+ pathway; Hemostasis; Immune System; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; Rap1 signalling; Signal Transduction; Signaling by WNT; cGMP effects"}
{"pert_id":"BRD-K27737647","pert_iname":"H-89","canonical_smiles":"Brc1ccc(C=CCNCCNS(=O)(=O)c2cccc3cnccc23)cc1","inchi_key":"ZKZXNDJNWUTGDK-NSCUHMNNSA-N","target":"PRKACA","MOA":"PKA inhibitor","is_touchstone":1,"pubchem_cid":"449241","chembl_id":"CHEMBL104264","molregno":169457,"PubChem_ID":449241,"DrugBank_ID":"DB07995","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"H-89","MOAclue":"PKA inhibitor","mergeMOA":"PKA inhibitor","t_gn_sym":"GSG2; KCNA2; KCNA3; KCNA5; KCNAB2; KCNC1; KCNC2; KCNC3; KCNE1; KCNE2; KCNE3; KCNE4; KCNH1; KCNH2; KCNQ1; KCNQ2; KCNQ3; KCNQ5; KCNS3; PKIA; PRKACA","mergeTargets":"PRKACA; GSG2; KCNA2; KCNA3; KCNA5; KCNAB2; KCNC1; KCNC2; KCNC3; KCNE1; KCNE2; KCNE3; KCNE4; KCNH1; KCNH2; KCNQ1; KCNQ2; KCNQ3; KCNQ5; KCNS3; PKIA","Ntar":21,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Developmental Biology; Disease; Disorders of Developmental Biology; Disorders of Nervous System Development; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G-protein mediated events; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucose metabolism; Glycolysis; HDL assembly; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interaction between L1 and Ankyrins; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion homeostasis; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PKA-mediated phosphorylation of key metabolic factors; PLC beta mediated events; Pervasive developmental disorders; Phase 2 - plateau phase; Phase 3 - rapid repolarisation; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Post NMDA receptor activation events; Potassium Channels; RET signaling; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; Rap1 signalling; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of glycolysis by fructose 2,6-bisphosphate metabolism; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; VEGFA-VEGFR2 Pathway; Vasopressin regulates renal water homeostasis via Aquaporins; Voltage gated Potassium channels"}
{"pert_id":"BRD-K09790412","pert_iname":"H-9","canonical_smiles":"NCCNCc1cccc2cnccc12","inchi_key":"YVVIHNCTCNPFJM-UHFFFAOYSA-N","target":"PRKACA","MOA":"PKA inhibitor","is_touchstone":0,"pubchem_cid":"24113957","NameAliasMer":"H-9","MOAclue":"PKA inhibitor","mergeMOA":"PKA inhibitor","t_gn_sym":"PRKACA","mergeTargets":"PRKACA","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Developmental Biology; Disease; Disorders of Developmental Biology; Disorders of Nervous System Development; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G-protein mediated events; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucose metabolism; Glycolysis; HDL assembly; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PKA-mediated phosphorylation of key metabolic factors; PLC beta mediated events; Pervasive developmental disorders; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Post NMDA receptor activation events; RET signaling; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; Rap1 signalling; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of glycolysis by fructose 2,6-bisphosphate metabolism; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; VEGFA-VEGFR2 Pathway; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-K70577657","pert_iname":"H-9","canonical_smiles":"NCCNS(=O)(=O)c1cccc2cnccc12","inchi_key":"DCVZSHVZGVWQKV-UHFFFAOYSA-N","target":"PRKACA","MOA":"PKA inhibitor","is_touchstone":0,"pubchem_cid":"24113957","NameAliasMer":"H-9","MOAclue":"PKA inhibitor","mergeMOA":"PKA inhibitor","t_gn_sym":"PRKACA","mergeTargets":"PRKACA","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Developmental Biology; Disease; Disorders of Developmental Biology; Disorders of Nervous System Development; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G-protein mediated events; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucose metabolism; Glycolysis; HDL assembly; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PKA-mediated phosphorylation of key metabolic factors; PLC beta mediated events; Pervasive developmental disorders; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Post NMDA receptor activation events; RET signaling; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; Rap1 signalling; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of glycolysis by fructose 2,6-bisphosphate metabolism; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; VEGFA-VEGFR2 Pathway; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-A52650764","pert_iname":"ingenol","canonical_smiles":"CC1CC2C(C3C=C(COC(=O)c4ccccc4)C(O)C4(O)C(OC(=O)c5ccccc5)C(C)=CC14C3=O)C2(C)C","inchi_key":"GIMKEHNOTHXONN-UHFFFAOYSA-N","target":"PRKCD; PRKCE","MOA":"PKC activator","is_touchstone":1,"pubchem_cid":"5225086","NameAliasMer":"ingenol","MOAclue":"PKC activator","mergeMOA":"PKC activator","t_gn_sym":"PRKCE","mergeTargets":"PRKCD; PRKCE","Ntar":2,"isLAD":false,"Target_pathway":"Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Ca-dependent events; CaM pathway; Calmodulin induced events; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DAG and IP3 signaling; Effects of PIP2 hydrolysis; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; Hemostasis; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Intracellular signaling by second messengers; Metabolism of RNA; Neutrophil degranulation; Opioid Signalling; PLC beta mediated events; Platelet activation, signaling and aggregation; Programmed Cell Death; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; ROS sensing by NFE2L2; Regulation of HMOX1 expression and activity; Regulation of mRNA stability by proteins that bind AU-rich elements; Role of phospholipids in phagocytosis; SHC1 events in ERBB2 signaling; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K93779381","pert_iname":"ingenol-mebutate","canonical_smiles":"CC=C(C)C(=O)O[C@H]1C(C)=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]12O)C3=O)C4(C)C","inchi_key":"VDJHFHXMUKFKET-WDUFCVPESA-N","target":"PRKCA; PRKCD","MOA":"PKC activator","NameAliasMer":"ingenol-mebutate","mergeMOA":"PKC activator","mergeTargets":"PRKCA; PRKCD","Ntar":2,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DAG and IP3 signaling; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disinhibition of SNARE formation; EGFR Transactivation by Gastrin; Effects of PIP2 hydrolysis; Extracellular matrix organization; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Hemostasis; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Innate Immune System; Integration of energy metabolism; Interferon Signaling; Interferon gamma signaling; Intracellular signaling by second messengers; M Phase; Metabolism; Metabolism of RNA; Mitotic Prophase; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Opioid Signalling; PCP/CE pathway; PLC beta mediated events; Platelet activation, signaling and aggregation; Programmed Cell Death; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; ROBO receptors bind AKAP5; ROS sensing by NFE2L2; Regulation of HMOX1 expression and activity; Regulation of KIT signaling; Regulation of insulin secretion; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; Role of phospholipids in phagocytosis; SHC1 events in ERBB2 signaling; Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Syndecan interactions; The phototransduction cascade; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Visual phototransduction; WNT5A-dependent internalization of FZD4"}
{"pert_id":"BRD-K06543683","pert_iname":"bisindolylmaleimide-ix","canonical_smiles":"Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12","inchi_key":"DSXXEELGXBCYNQ-UHFFFAOYSA-N","target":"SIRT1","MOA":"PKC inhibitor","is_touchstone":1,"pubchem_cid":"5083","chembl_id":"CHEMBL6291","molregno":213,"PubChem_ID":5083,"pref_name":"BISINDOLYLMALEIMIDE IX","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"bisindolylmaleimide-ix","MOAclue":"CDK inhibitor; PKC inhibitor","mergeMOA":"PKC inhibitor; CDK inhibitor","t_gn_sym":"AKT1; GSK3B; LCK; LRRK2; MAPK11; MAPK12; MAPK14; MAPK8; PRKCA; ROCK1; RPS6KB1; SIRT1; SIRT2","mergeTargets":"SIRT1; AKT1; GSK3B; LCK; LRRK2; MAPK11; MAPK12; MAPK14; MAPK8; PRKCA; ROCK1; RPS6KB1; SIRT2","Ntar":13,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Acetylcholine regulates insulin secretion; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD163 mediating an anti-inflammatory response; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downstream TCR signaling; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERK/MAPK targets; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FLT3 Signaling; FLT3 signaling through SRC family kinases; FOXO-mediated transcription; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G1/S Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; GPVI-mediated activation cascade; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HIV Infection; Hedgehog 'off' state; Heme signaling; Hemostasis; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Integration of energy metabolism; Integrin signaling; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KSRP (KHSRP) binds and destabilizes mRNA; Killing mechanisms; Leishmania infection; Leishmania parasite growth and survival; M Phase; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MTOR signalling; Maturation of nucleoprotein; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic Metaphase and Anaphase; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative epigenetic regulation of rRNA expression; Negative regulation of MAPK pathway; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Opioid Signalling; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PCP/CE pathway; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; PTK6 promotes HIF1A stabilization; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Positive epigenetic regulation of rRNA expression; Potential therapeutics for SARS; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RNA Polymerase II Transcription; RND3 GTPase cycle; ROBO receptors bind AKAP5; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of FOXO transcriptional activity by acetylation; Regulation of HSF1-mediated heat shock response; Regulation of KIT signaling; Regulation of PTEN stability and activity; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SHC1 events in ERBB2 signaling; SIRT1 negatively regulates rRNA expression; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Sensory Perception; Signal Transduction; Signal amplification; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by ERBB2; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signalling to ERKs; Signalling to RAS; Syndecan interactions; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Metabolic Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; The role of Nef in HIV-1 replication and disease pathogenesis; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Truncations of AMER1 destabilize the destruction complex; Ubiquitin-dependent degradation of Cyclin D; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; WNT5:FZD7-mediated leishmania damping; WNT5A-dependent internalization of FZD4; activated TAK1 mediates p38 MAPK activation; eNOS activation; mTORC1-mediated signalling; p38MAPK events; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K32292990","pert_iname":"CGP-53353","canonical_smiles":"Fc1ccc(Nc2cc3C(=O)NC(=O)c3cc2Nc2ccc(F)cc2)cc1","inchi_key":"RONQPWQYDRPRGG-UHFFFAOYSA-N","target":"EGFR","MOA":"PKC inhibitor; EGFR inhibitor","is_touchstone":1,"pubchem_cid":"6711154","chembl_id":"CHEMBL7939","molregno":2782,"PubChem_ID":6711154,"pref_name":"CGP-53353","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CGP-53353","MOAclue":"EGFR inhibitor; PKC inhibitor","mergeMOA":"PKC inhibitor; EGFR inhibitor","t_gn_sym":"EGFR; PRKCB","mergeTargets":"EGFR; PRKCB","Ntar":2,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Axon guidance; Beta-catenin independent WNT signaling; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downregulation of ERBB2 signaling; Downstream signaling events of B Cell Receptor (BCR); EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; G alpha (z) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HCMV Early Events; HCMV Infection; Hemostasis; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Mitotic Prophase; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Envelope Breakdown; PCP/CE pathway; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Platelet activation, signaling and aggregation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; Response to elevated platelet cytosolic Ca2+; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; WNT5A-dependent internalization of FZD4"}
{"pert_id":"BRD-K56064827","pert_iname":"EI-273","canonical_smiles":"COCc1cc(O)c(O)c(O)c1c2c(O)c(O)c(O)cc2COC","inchi_key":"NEBCAMAQXZIVRE-UHFFFAOYSA-N","target":"PRKCA; PRKCG","MOA":"PKC inhibitor","is_touchstone":1,"pubchem_cid":"3568","chembl_id":"CHEMBL59451","molregno":94605,"PubChem_ID":3568,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EI-273","MOAclue":"PKC inhibitor","mergeMOA":"PKC inhibitor","t_gn_sym":"PRKCA; PRKCG","mergeTargets":"PRKCA; PRKCG","Ntar":2,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Axon guidance; Beta-catenin independent WNT signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle, Mitotic; DAG and IP3 signaling; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disinhibition of SNARE formation; EGFR Transactivation by Gastrin; Extracellular matrix organization; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Hemostasis; HuR (ELAVL1) binds and stabilizes mRNA; Inactivation, recovery and regulation of the phototransduction cascade; Integration of energy metabolism; Intracellular signaling by second messengers; M Phase; Metabolism; Metabolism of RNA; Mitotic Prophase; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Opioid Signalling; PCP/CE pathway; PLC beta mediated events; Platelet activation, signaling and aggregation; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; ROBO receptors bind AKAP5; Regulation of KIT signaling; Regulation of insulin secretion; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; SHC1 events in ERBB2 signaling; Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Syndecan interactions; The phototransduction cascade; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Visual phototransduction; WNT5A-dependent internalization of FZD4"}
{"pert_id":"BRD-K79404599","pert_iname":"enzastaurin","canonical_smiles":"Cn1cc(C2=C(C(=O)NC2=O)c2cn(C3CCN(Cc4ccccn4)CC3)c3ccccc23)c2ccccc12","inchi_key":"AXRCEOKUDYDWLF-UHFFFAOYSA-N","target":"PRKCB","MOA":"PKC inhibitor","is_touchstone":1,"pubchem_cid":"176167","chembl_id":"CHEMBL300138","molregno":83217,"PubChem_ID":176167,"DrugBank_ID":"DB06486","pref_name":"ENZASTAURIN","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2000,"withdrawn_flag":0,"mechanism_of_action":"Protein kinase C beta inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"enzastaurin","MOAclue":"PKC inhibitor","mergeMOA":"PKC inhibitor; Protein kinase C beta inhibitor","t_gn_sym":"AKT1; AURKA; AURKB; CDK15; CHEK1; CHEK2; GSK3B; PIK3R1; PRKCA; PRKCB; PRKCG","mergeTargets":"PRKCB; AKT1; AURKA; AURKB; CDK15; CHEK1; CHEK2; GSK3B; PIK3R1; PRKCA; PRKCG","Ntar":11,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; APC truncation mutants have impaired AXIN binding; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; AXIN missense mutants destabilize the destruction complex; Acetylcholine regulates insulin secretion; Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Activation of ATR in response to replication stress; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of NF-kappaB in B cells; Adaptive Immune System; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Apoptosis; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CDC42 GTPase cycle; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Deactivation of the beta-catenin transactivating complex; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downstream TCR signaling; Downstream signal transduction; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; EGFR Transactivation by Gastrin; EML4 and NUDC in mitotic spindle formation; ESR-mediated signaling; Epigenetic regulation of gene expression; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; FOXO-mediated transcription; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GAB1 signalosome; GLI3 is processed to GLI3R by the proteasome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hedgehog 'off' state; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; HuR (ELAVL1) binds and stabilizes mRNA; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Integration of energy metabolism; Integrin signaling; Interaction between PHLDA1 and AURKA; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-7 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; MTOR signalling; Maturation of nucleoprotein; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Opioid Signalling; PCP/CE pathway; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Phospholipid metabolism; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOD GTPase cycle; RHOF GTPase cycle; RHOG GTPase cycle; RHOJ GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; ROBO receptors bind AKAP5; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of HSF1-mediated heat shock response; Regulation of KIT signaling; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN stability and activity; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Regulation of signaling by CBL; Resolution of Sister Chromatid Cohesion; Response to elevated platelet cytosolic Ca2+; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SHC1 events in ERBB2 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Semaphorin interactions; Sensory Perception; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Stabilization of p53; Syndecan interactions; Synthesis of PIPs at the plasma membrane; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Tie2 Signaling; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by E2F6; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Truncations of AMER1 destabilize the destruction complex; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; WNT5A-dependent internalization of FZD4; eNOS activation; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K07325606","pert_iname":"hispidin","canonical_smiles":"Oc1cc(/C=C/c2ccc(O)c(O)c2)oc(=O)c1","inchi_key":"SGJNQVTUYXCBKH-HNQUOIGGSA-N","target":"PRKCB","MOA":"PKC inhibitor","is_touchstone":1,"pubchem_cid":"5353671","NameAliasMer":"hispidin","MOAclue":"PKC inhibitor","mergeMOA":"PKC inhibitor","t_gn_sym":"PREP; PRKCB","mergeTargets":"PRKCB; PREP","Ntar":2,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Beta-catenin independent WNT signaling; Cell Cycle; Cell Cycle, Mitotic; Depolymerisation of the Nuclear Lamina; Disinhibition of SNARE formation; Downstream signaling events of B Cell Receptor (BCR); G alpha (z) signalling events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Hemostasis; Immune System; M Phase; Mitotic Prophase; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Envelope Breakdown; PCP/CE pathway; Platelet activation, signaling and aggregation; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional regulation by RUNX1; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; WNT5A-dependent internalization of FZD4"}
{"pert_id":"BRD-K16761703","pert_iname":"sotrastaurin","canonical_smiles":"CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc2n1","inchi_key":"OAVGBZOFDPFGPJ-UHFFFAOYSA-N","target":"PRKCA; PRKCB; PRKCD; PRKCE; PRKCH; PRKCQ","MOA":"PKC inhibitor","NameAliasMer":"sotrastaurin","mergeMOA":"PKC inhibitor","t_gn_sym":"PRKCB","mergeTargets":"PRKCA; PRKCB; PRKCD; PRKCE; PRKCH; PRKCQ","Ntar":6,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Activation of NF-kappaB in B cells; Adaptive Immune System; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DAG and IP3 signaling; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disinhibition of SNARE formation; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); EGFR Transactivation by Gastrin; Effects of PIP2 hydrolysis; Extracellular matrix organization; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Hemostasis; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Innate Immune System; Integration of energy metabolism; Interferon Signaling; Interferon gamma signaling; Intracellular signaling by second messengers; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of RNA; Mitotic Prophase; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Opioid Signalling; PCP/CE pathway; PLC beta mediated events; Platelet activation, signaling and aggregation; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; ROS sensing by NFE2L2; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; Regulation of HMOX1 expression and activity; Regulation of KIT signaling; Regulation of insulin secretion; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; Role of phospholipids in phagocytosis; SHC1 events in ERBB2 signaling; Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Syndecan interactions; TCR signaling; The phototransduction cascade; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional regulation by RUNX1; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Visual phototransduction; WNT5A-dependent internalization of FZD4"}
{"pert_id":"BRD-K70549064","pert_iname":"staurosporine","canonical_smiles":"CN[C@@H]1C[C@@]2(C)O[C@@H]([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35","inchi_key":"XTGJCWHCHWNXSE-WQGXBGQBSA-N","target":"CDK2; GSK3B","MOA":"PKC inhibitor","is_touchstone":1,"pubchem_cid":"44259","chembl_id":"CHEMBL388978","molregno":373381,"PubChem_ID":44259,"DrugBank_ID":"DB02010","pref_name":"STAUROSPORINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"staurosporine","MOAclue":"PKC inhibitor","mergeMOA":"PKC inhibitor","t_gn_sym":"AURKC; BRSK1; BRSK2; CAMK2B; CAMK2D; CAMKK1; CAMKK2; CDK1; CDK2; CDK5; CHEK1; CHRM1; CHRM4; CLK4; CSK; DAPK1; FER; FGR; FLT4; GPR35; GRK7; GSK3A; GSK3B; HCK; IKBKB; IKBKE; ITK; LCK; LIMK1; LRRK2; MAP2K4; MAP2K6; MAP3K10; MAP3K11; MAP3K2; MAP3K3; MAP3K7; MAP3K9; MAP4K2; MAP4K4; MAP4K5; MAPKAPK2; MARK1; MARK2; MARK3; MARK4; MELK; MINK1; MST4; MYLK; NTRK1; NTRK2; NTRK3; NUAK1; NUAK2; PAK2; PDGFRA; PHKG1; PHKG2; PIK3CG; PIM1; PKN1; PKN2; PRKCB; PRKCE; PRKCH; PRKCI; PRKG1; PRKG2; RET; ROS1; RPS6KA1; RPS6KA2; RPS6KA3; RPS6KA4; RPS6KA5; RPS6KA6; RPS6KB1; SIK2; SLK; STK10; STK3; STK4; TBK1; TNIK; TNK2; TSSK1B; TYK2; YES1; ZAP70","mergeTargets":"CDK2; GSK3B; AURKC; BRSK1; BRSK2; CAMK2B; CAMK2D; CAMKK1; CAMKK2; CDK1; CDK5; CHEK1; CHRM1; CHRM4; CLK4; CSK; DAPK1; FER; FGR; FLT4; GPR35; GRK7; GSK3A; HCK; IKBKB; IKBKE; ITK; LCK; LIMK1; LRRK2; MAP2K4; MAP2K6; MAP3K10; MAP3K11; MAP3K2; MAP3K3; MAP3K7; MAP3K9; MAP4K2; MAP4K4; MAP4K5; MAPKAPK2; MARK1; MARK2; MARK3; MARK4; MELK; MINK1; MST4; MYLK; NTRK1; NTRK2; NTRK3; NUAK1; NUAK2; PAK2; PDGFRA; PHKG1; PHKG2; PIK3CG; PIM1; PKN1; PKN2; PRKCB; PRKCE; PRKCH; PRKCI; PRKG1; PRKG2; RET; ROS1; RPS6KA1; RPS6KA2; RPS6KA3; RPS6KA4; RPS6KA5; RPS6KA6; RPS6KB1; SIK2; SLK; STK10; STK3; STK4; TBK1; TNIK; TNK2; TSSK1B; TYK2; YES1; ZAP70","Ntar":90,"isLAD":true,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; ARMS-mediated activation; AURKA Activation by TPX2; AXIN missense mutants destabilize the destruction complex; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activated NTRK3 signals through PI3K; Activated NTRK3 signals through PLCG1; Activated NTRK3 signals through RAS; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of AMPK downstream of NMDARs; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NF-kappaB in B cells; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of NMDA receptors and postsynaptic events; Activation of RAC1; Activation of RAC1 downstream of NMDARs; Activation of TRKA receptors; Activation of the pre-replicative complex; Adaptive Immune System; Alpha-protein kinase 1 signaling pathway; Amine ligand-binding receptors; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Antigen processing-Cross presentation; Apoptosis; Apoptotic execution phase; Arachidonic acid metabolism; Assembly and cell surface presentation of NMDA receptors; Axon guidance; B-WICH complex positively regulates rRNA expression; BDNF activates NTRK2 (TRKB) signaling; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CDC42 GTPase cycle; CDK-mediated phosphorylation and removal of Cdc6; CLEC7A (Dectin-1) signaling; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Cardiac conduction; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell junction organization; Cell surface interactions at the vascular wall; Cell-Cell communication; Cell-cell junction organization; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromosome Maintenance; Cilium Assembly; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DARPP-32 events; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Death Receptor Signalling; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downstream TCR signaling; Downstream signal transduction; Downstream signaling events of B Cell Receptor (BCR); Drug resistance of PDGFR mutants; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ER-Phagosome pathway; ERK/MAPK targets; Effects of PIP2 hydrolysis; Ephrin signaling; Epigenetic regulation of gene expression; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extension of Telomeres; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GAB1 signalosome; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; GPCR ligand binding; GPVI-mediated activation cascade; Gastrin-CREB signalling pathway via PKC and MAPK; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HSF1-dependent transactivation; Hedgehog 'off' state; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Host Interactions of HIV factors; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IL-6-type cytokine receptor ligand interactions; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IRAK2 mediated activation of TAK1 complex; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRE1alpha activates chaperones; IRF3 mediated activation of type 1 IFN; IRF3-mediated induction of type I IFN; IkBA variant leads to EDA-ID; Imatinib-resistant PDGFR mutants; Immune System; Inactivation of CSF3 (G-CSF) signaling; Inactivation, recovery and regulation of the phototransduction cascade; Infection with Mycobacterium tuberculosis; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-37 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Long-term potentiation; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; MTOR signalling; Maturation of nucleoprotein; Meiosis; Meiotic recombination; Metabolism; Metabolism of RNA; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; Muscarinic acetylcholine receptors; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NCAM signaling for neurite out-growth; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NGF-independant TRKA activation; NGF-stimulated transcription; NOD1/2 Signaling Pathway; NOTCH4 Intracellular Domain Regulates Transcription; NTF3 activates NTRK2 (TRKB) signaling; NTF3 activates NTRK3 signaling; NTF4 activates NTRK2 (TRKB) signaling; NTRK2 activates RAC1; NTRK3 as a dependence receptor; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FLT3; Negative regulation of MAPK pathway; Negative regulation of NMDA receptor-mediated neuronal transmission; Negative regulation of the PI3K/AKT network; Negative regulators of DDX58/IFIH1 signaling; Nervous system development; Neurodegenerative Diseases; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nitric oxide stimulates guanylate cyclase; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Other interleukin signaling; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PCP/CE pathway; PD-1 signaling; PDGFR mutants bind TKIs; PECAM1 interactions; PI Metabolism; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P Regulates TP53 Acetylation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PLC-gamma1 signalling; PTK6 Regulates Cell Cycle; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phase 0 - rapid depolarisation; Phospholipid metabolism; Phosphorylation of CD3 and TCR zeta chains; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Positive epigenetic regulation of rRNA expression; Post NMDA receptor activation events; Post-translational protein modification; Potential therapeutics for SARS; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Programmed Cell Death; Prolonged ERK activation events; Protein-protein interactions at synapses; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RAS processing; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHO GTPases activate PAKs; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOG GTPase cycle; RHOH GTPase cycle; RHOJ GTPase cycle; RHOQ GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; RSK activation; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Rap1 signalling; Ras activation upon Ca2+ influx through NMDA receptor; Receptor-type tyrosine-protein phosphatases; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Recycling pathway of L1; Regorafenib-resistant PDGFR mutants; Regulation of APC/C activators between G1/S and early anaphase; Regulation of Apoptosis; Regulation of HSF1-mediated heat shock response; Regulation of IFNA signaling; Regulation of KIT signaling; Regulation of MECP2 expression and activity; Regulation of PAK-2p34 activity by PS-GAP/RHG10; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX2 expression and activity; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of actin dynamics for phagocytic cup formation; Regulation of activated PAK-2p34 by proteasome mediated degradation; Regulation of innate immune responses to cytosolic DNA; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Regulation of signaling by CBL; Reproduction; Resolution of Sister Chromatid Cohesion; Response of Mtb to phagocytosis; Response to elevated platelet cytosolic Ca2+; Retrograde neurotrophin signalling; Role of phospholipids in phagocytosis; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SHC1 events in ERBB2 signaling; STAT5 activation downstream of FLT3 ITD mutants; STAT6-mediated induction of chemokines; STING mediated induction of host immune responses; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Sema3A PAK dependent Axon repulsion; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by CTNNB1 phospho-site mutants; Signaling by EGFR; Signaling by ERBB2; Signaling by Erythropoietin; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Hippo; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; Smooth Muscle Contraction; Sorafenib-resistant PDGFR mutants; Stimulation of the cell death response by PAK-2p34; Sunitinib-resistant PDGFR mutants; Suppression of apoptosis; Switching of origins to a post-replicative state; Synthesis of DNA; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of PIPs at the plasma membrane; T41 mutants of beta-catenin aren't phosphorylated; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TICAM1,TRAF6-dependent induction of TAK1 complex; TICAM1-dependent activation of IRF3/IRF7; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRKA activation by NGF; Telomere Extension By Telomerase; Telomere Maintenance; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; The role of GTSE1 in G2/M progression after G2 checkpoint; The role of Nef in HIV-1 replication and disease pathogenesis; Tight junction interactions; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by E2F6; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Translation of Structural Proteins; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Transport of small molecules; Tristetraprolin (TTP, ZFP36) binds and destabilizes mRNA; Truncations of AMER1 destabilize the destruction complex; Ub-specific processing proteases; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; Unblocking of NMDA receptors, glutamate binding and activation; Unfolded Protein Response (UPR); Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Visual phototransduction; WNT5A-dependent internalization of FZD4; XBP1(S) activates chaperone genes; ZBP1(DAI) mediated induction of type I IFNs; activated TAK1 mediates p38 MAPK activation; cGMP effects; mTORC1-mediated signalling; p38MAPK events; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K17953061","pert_iname":"staurosporine","canonical_smiles":"CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35","inchi_key":"HKSZLNNOFSGOKW-FYTWVXJKSA-N","target":"CDK2; GSK3B","MOA":"PKC inhibitor","is_touchstone":1,"pubchem_cid":"44259","chembl_id":"CHEMBL388978","molregno":373381,"PubChem_ID":44259,"DrugBank_ID":"DB02010","pref_name":"STAUROSPORINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"staurosporine","MOAclue":"PKC inhibitor","mergeMOA":"PKC inhibitor","t_gn_sym":"AURKC; BRSK1; BRSK2; CAMK2B; CAMK2D; CAMKK1; CAMKK2; CDK1; CDK2; CDK5; CHEK1; CHRM1; CHRM4; CLK4; CSK; DAPK1; FER; FGR; FLT4; GPR35; GRK7; GSK3A; GSK3B; HCK; IKBKB; IKBKE; ITK; LCK; LIMK1; LRRK2; MAP2K4; MAP2K6; MAP3K10; MAP3K11; MAP3K2; MAP3K3; MAP3K7; MAP3K9; MAP4K2; MAP4K4; MAP4K5; MAPKAPK2; MARK1; MARK2; MARK3; MARK4; MELK; MINK1; MST4; MYLK; NTRK1; NTRK2; NTRK3; NUAK1; NUAK2; PAK2; PDGFRA; PHKG1; PHKG2; PIK3CG; PIM1; PKN1; PKN2; PRKCB; PRKCE; PRKCH; PRKCI; PRKG1; PRKG2; RET; ROS1; RPS6KA1; RPS6KA2; RPS6KA3; RPS6KA4; RPS6KA5; RPS6KA6; RPS6KB1; SIK2; SLK; STK10; STK3; STK4; TBK1; TNIK; TNK2; TSSK1B; TYK2; YES1; ZAP70","mergeTargets":"CDK2; GSK3B; AURKC; BRSK1; BRSK2; CAMK2B; CAMK2D; CAMKK1; CAMKK2; CDK1; CDK5; CHEK1; CHRM1; CHRM4; CLK4; CSK; DAPK1; FER; FGR; FLT4; GPR35; GRK7; GSK3A; HCK; IKBKB; IKBKE; ITK; LCK; LIMK1; LRRK2; MAP2K4; MAP2K6; MAP3K10; MAP3K11; MAP3K2; MAP3K3; MAP3K7; MAP3K9; MAP4K2; MAP4K4; MAP4K5; MAPKAPK2; MARK1; MARK2; MARK3; MARK4; MELK; MINK1; MST4; MYLK; NTRK1; NTRK2; NTRK3; NUAK1; NUAK2; PAK2; PDGFRA; PHKG1; PHKG2; PIK3CG; PIM1; PKN1; PKN2; PRKCB; PRKCE; PRKCH; PRKCI; PRKG1; PRKG2; RET; ROS1; RPS6KA1; RPS6KA2; RPS6KA3; RPS6KA4; RPS6KA5; RPS6KA6; RPS6KB1; SIK2; SLK; STK10; STK3; STK4; TBK1; TNIK; TNK2; TSSK1B; TYK2; YES1; ZAP70","Ntar":90,"isLAD":true,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; ARMS-mediated activation; AURKA Activation by TPX2; AXIN missense mutants destabilize the destruction complex; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activated NTRK3 signals through PI3K; Activated NTRK3 signals through PLCG1; Activated NTRK3 signals through RAS; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of AMPK downstream of NMDARs; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NF-kappaB in B cells; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of NMDA receptors and postsynaptic events; Activation of RAC1; Activation of RAC1 downstream of NMDARs; Activation of TRKA receptors; Activation of the pre-replicative complex; Adaptive Immune System; Alpha-protein kinase 1 signaling pathway; Amine ligand-binding receptors; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Antigen processing-Cross presentation; Apoptosis; Apoptotic execution phase; Arachidonic acid metabolism; Assembly and cell surface presentation of NMDA receptors; Axon guidance; B-WICH complex positively regulates rRNA expression; BDNF activates NTRK2 (TRKB) signaling; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CDC42 GTPase cycle; CDK-mediated phosphorylation and removal of Cdc6; CLEC7A (Dectin-1) signaling; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Cardiac conduction; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell junction organization; Cell surface interactions at the vascular wall; Cell-Cell communication; Cell-cell junction organization; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromosome Maintenance; Cilium Assembly; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DARPP-32 events; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Death Receptor Signalling; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downstream TCR signaling; Downstream signal transduction; Downstream signaling events of B Cell Receptor (BCR); Drug resistance of PDGFR mutants; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ER-Phagosome pathway; ERK/MAPK targets; Effects of PIP2 hydrolysis; Ephrin signaling; Epigenetic regulation of gene expression; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extension of Telomeres; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GAB1 signalosome; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; GPCR ligand binding; GPVI-mediated activation cascade; Gastrin-CREB signalling pathway via PKC and MAPK; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HSF1-dependent transactivation; Hedgehog 'off' state; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Host Interactions of HIV factors; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IL-6-type cytokine receptor ligand interactions; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IRAK2 mediated activation of TAK1 complex; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRE1alpha activates chaperones; IRF3 mediated activation of type 1 IFN; IRF3-mediated induction of type I IFN; IkBA variant leads to EDA-ID; Imatinib-resistant PDGFR mutants; Immune System; Inactivation of CSF3 (G-CSF) signaling; Inactivation, recovery and regulation of the phototransduction cascade; Infection with Mycobacterium tuberculosis; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-37 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Long-term potentiation; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; MTOR signalling; Maturation of nucleoprotein; Meiosis; Meiotic recombination; Metabolism; Metabolism of RNA; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; Muscarinic acetylcholine receptors; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NCAM signaling for neurite out-growth; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NGF-independant TRKA activation; NGF-stimulated transcription; NOD1/2 Signaling Pathway; NOTCH4 Intracellular Domain Regulates Transcription; NTF3 activates NTRK2 (TRKB) signaling; NTF3 activates NTRK3 signaling; NTF4 activates NTRK2 (TRKB) signaling; NTRK2 activates RAC1; NTRK3 as a dependence receptor; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FLT3; Negative regulation of MAPK pathway; Negative regulation of NMDA receptor-mediated neuronal transmission; Negative regulation of the PI3K/AKT network; Negative regulators of DDX58/IFIH1 signaling; Nervous system development; Neurodegenerative Diseases; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nitric oxide stimulates guanylate cyclase; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear Pore Complex (NPC) Disassembly; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Other interleukin signaling; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PCP/CE pathway; PD-1 signaling; PDGFR mutants bind TKIs; PECAM1 interactions; PI Metabolism; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P Regulates TP53 Acetylation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PLC-gamma1 signalling; PTK6 Regulates Cell Cycle; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phase 0 - rapid depolarisation; Phospholipid metabolism; Phosphorylation of CD3 and TCR zeta chains; Phosphorylation of Emi1; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Positive epigenetic regulation of rRNA expression; Post NMDA receptor activation events; Post-translational protein modification; Potential therapeutics for SARS; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Programmed Cell Death; Prolonged ERK activation events; Protein-protein interactions at synapses; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RAS processing; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHO GTPases activate PAKs; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOG GTPase cycle; RHOH GTPase cycle; RHOJ GTPase cycle; RHOQ GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; RSK activation; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Rap1 signalling; Ras activation upon Ca2+ influx through NMDA receptor; Receptor-type tyrosine-protein phosphatases; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Recycling pathway of L1; Regorafenib-resistant PDGFR mutants; Regulation of APC/C activators between G1/S and early anaphase; Regulation of Apoptosis; Regulation of HSF1-mediated heat shock response; Regulation of IFNA signaling; Regulation of KIT signaling; Regulation of MECP2 expression and activity; Regulation of PAK-2p34 activity by PS-GAP/RHG10; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX2 expression and activity; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of actin dynamics for phagocytic cup formation; Regulation of activated PAK-2p34 by proteasome mediated degradation; Regulation of innate immune responses to cytosolic DNA; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Regulation of signaling by CBL; Reproduction; Resolution of Sister Chromatid Cohesion; Response of Mtb to phagocytosis; Response to elevated platelet cytosolic Ca2+; Retrograde neurotrophin signalling; Role of phospholipids in phagocytosis; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SHC1 events in ERBB2 signaling; STAT5 activation downstream of FLT3 ITD mutants; STAT6-mediated induction of chemokines; STING mediated induction of host immune responses; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Sema3A PAK dependent Axon repulsion; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by CTNNB1 phospho-site mutants; Signaling by EGFR; Signaling by ERBB2; Signaling by Erythropoietin; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Hippo; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; Smooth Muscle Contraction; Sorafenib-resistant PDGFR mutants; Stimulation of the cell death response by PAK-2p34; Sunitinib-resistant PDGFR mutants; Suppression of apoptosis; Switching of origins to a post-replicative state; Synthesis of DNA; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of PIPs at the plasma membrane; T41 mutants of beta-catenin aren't phosphorylated; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TICAM1,TRAF6-dependent induction of TAK1 complex; TICAM1-dependent activation of IRF3/IRF7; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRKA activation by NGF; Telomere Extension By Telomerase; Telomere Maintenance; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; The role of GTSE1 in G2/M progression after G2 checkpoint; The role of Nef in HIV-1 replication and disease pathogenesis; Tight junction interactions; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by E2F6; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Translation of Structural Proteins; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Transport of small molecules; Tristetraprolin (TTP, ZFP36) binds and destabilizes mRNA; Truncations of AMER1 destabilize the destruction complex; Ub-specific processing proteases; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; Unblocking of NMDA receptors, glutamate binding and activation; Unfolded Protein Response (UPR); Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Visual phototransduction; WNT5A-dependent internalization of FZD4; XBP1(S) activates chaperone genes; ZBP1(DAI) mediated induction of type I IFNs; activated TAK1 mediates p38 MAPK activation; cGMP effects; mTORC1-mediated signalling; p38MAPK events; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-U70626184","pert_iname":"BI-2536","canonical_smiles":"CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C","inchi_key":"XQVVPGYIWAGRNI-JOCHJYFZSA-N","target":"PLK1","MOA":"PLK inhibitor","is_touchstone":1,"pubchem_cid":"11364421","chembl_id":"CHEMBL513909","molregno":490644,"PubChem_ID":11364421,"pref_name":"BI-2536","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Serine/threonine-protein kinase PLK1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Also potent inhibitor of PLK2 and PLK3.","NameAliasMer":"BI-2536","MOAclue":"PLK inhibitor","mergeMOA":"PLK inhibitor; Serine/threonine-protein kinase PLK1 inhibitor","t_gn_sym":"BRD4; PLK1; PLK2; PLK3","mergeTargets":"PLK1; BRD4; PLK2; PLK3","Ntar":4,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; CD163 mediating an anti-inflammatory response; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Disease; EML4 and NUDC in mitotic spindle formation; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Metaphase/Anaphase Transition; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Mitotic Telophase/Cytokinesis; Nuclear Envelope Breakdown; Organelle biogenesis and maintenance; Phosphorylation of Emi1; Phosphorylation of the APC/C; Polo-like kinase mediated events; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TP53 Regulates Transcription of Cell Cycle Genes; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K64890080","pert_iname":"BI-2536","canonical_smiles":"CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O","inchi_key":"XQVVPGYIWAGRNI-JOCHJYFZSA-N","target":"PLK1","MOA":"PLK inhibitor","is_touchstone":1,"pubchem_cid":"11364421","chembl_id":"CHEMBL513909","molregno":490644,"PubChem_ID":11364421,"pref_name":"BI-2536","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Serine/threonine-protein kinase PLK1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Also potent inhibitor of PLK2 and PLK3.","NameAliasMer":"BI-2536","MOAclue":"PLK inhibitor","mergeMOA":"PLK inhibitor; Serine/threonine-protein kinase PLK1 inhibitor","t_gn_sym":"BRD4; PLK1; PLK2; PLK3","mergeTargets":"PLK1; BRD4; PLK2; PLK3","Ntar":4,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; CD163 mediating an anti-inflammatory response; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Disease; EML4 and NUDC in mitotic spindle formation; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Metaphase/Anaphase Transition; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Mitotic Telophase/Cytokinesis; Nuclear Envelope Breakdown; Organelle biogenesis and maintenance; Phosphorylation of Emi1; Phosphorylation of the APC/C; Polo-like kinase mediated events; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TP53 Regulates Transcription of Cell Cycle Genes; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K92428232","pert_iname":"GSK-461364","canonical_smiles":"C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(CN3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F","inchi_key":"ZHJGWYRLJUCMRT-QGZVFWFLSA-N","target":"PLK1","MOA":"PLK inhibitor","is_touchstone":1,"pubchem_cid":"15983966","chembl_id":"CHEMBL1908394","molregno":1248755,"PubChem_ID":15983966,"pref_name":"GSK-461364","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Serine/threonine-protein kinase PLK1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"GSK-461364","MOAclue":"PLK inhibitor","mergeMOA":"PLK inhibitor; Serine/threonine-protein kinase PLK1 inhibitor","t_gn_sym":"PLK1","mergeTargets":"PLK1","Ntar":1,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; EML4 and NUDC in mitotic spindle formation; G2/M Transition; Golgi Cisternae Pericentriolar Stack Reorganization; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Metaphase/Anaphase Transition; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Mitotic Telophase/Cytokinesis; Nuclear Envelope Breakdown; Organelle biogenesis and maintenance; Phosphorylation of Emi1; Phosphorylation of the APC/C; Polo-like kinase mediated events; RHO GTPase Effectors; RHO GTPases Activate Formins; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The role of GTSE1 in G2/M progression after G2 checkpoint"}
{"pert_id":"BRD-K90382497","pert_iname":"GW-843682X","canonical_smiles":"COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(s3)C(N)=O)c2cc1OC","inchi_key":"JSKUWFIZUALZLX-UHFFFAOYSA-N","target":"PLK3; PLK1","MOA":"PLK inhibitor","is_touchstone":1,"pubchem_cid":"9826308","chembl_id":"CHEMBL514499","molregno":475734,"PubChem_ID":9826308,"pref_name":"GW843682X","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GW-843682X","MOAclue":"PLK inhibitor","mergeMOA":"PLK inhibitor","t_gn_sym":"PLK1; PLK3","mergeTargets":"PLK3; PLK1","Ntar":2,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; EML4 and NUDC in mitotic spindle formation; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Metaphase/Anaphase Transition; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Mitotic Telophase/Cytokinesis; Nuclear Envelope Breakdown; Organelle biogenesis and maintenance; Phosphorylation of Emi1; Phosphorylation of the APC/C; Polo-like kinase mediated events; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TP53 Regulates Transcription of Cell Cycle Genes; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K70511574","pert_iname":"HMN-214","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C(C)=O)c1ccccc1C=Cc1cc[n+]([O-])cc1","inchi_key":"OCKHRKSTDPOHEN-BQYQJAHWSA-N","target":"CSF1R; FLT1; FLT3; FLT4; KDR; KIT; PDGFRB; RET","MOA":"PLK inhibitor","is_touchstone":1,"pubchem_cid":"9888590","chembl_id":"CHEMBL3991927","molregno":2199352,"PubChem_ID":9888590,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"HMN-214","mergeMOA":"PLK inhibitor","t_gn_sym":"PLK1","mergeTargets":"CSF1R; FLT1; FLT3; FLT4; KDR; KIT; PDGFRB; RET; PLK1","Ntar":9,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Axon guidance; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Condensation of Prophase Chromosomes; Constitutive Signaling by Aberrant PI3K in Cancer; Cyclin A/B1/B2 associated events during G2/M transition; Cytokine Signaling in Immune system; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; EML4 and NUDC in mitotic spindle formation; Extracellular matrix organization; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Intracellular signaling by second messengers; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Metaphase/Anaphase Transition; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Mitotic Telophase/Cytokinesis; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Nilotinib-resistant KIT mutants; Nuclear Envelope Breakdown; Organelle biogenesis and maintenance; Other interleukin signaling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phosphorylation of Emi1; Phosphorylation of the APC/C; Polo-like kinase mediated events; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regorafenib-resistant KIT mutants; Regulation of APC/C activators between G1/S and early anaphase; Regulation of KIT signaling; Regulation of PLK1 Activity at G2/M Transition; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Separation of Sister Chromatids; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH4; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sunitinib-resistant KIT mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcriptional Regulation by VENTX; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K27305650","pert_iname":"LY-294002","canonical_smiles":"O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1","inchi_key":"CZQHHVNHHHRRDU-UHFFFAOYSA-N","target":"MTOR; PIK3CA; PIK3CB; PIK3CD; PIK3CG; PLK1; PRKDC","MOA":"PLK inhibitor; MTOR inhibitor; Phosphodiesterase inhibitor; DNA dependent protein kinase inhibitor","is_touchstone":1,"pubchem_cid":"3973","chembl_id":"CHEMBL98350","molregno":157152,"PubChem_ID":3973,"DrugBank_ID":"DB02656","pref_name":"LY-294002","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LY-294002","MOAclue":"MTOR inhibitor; PI3K inhibitor; DNA dependent protein kinase inhibitor; Phosphodiesterase inhibitor; PLK inhibitor","mergeMOA":"PLK inhibitor; MTOR inhibitor; Phosphodiesterase inhibitor; DNA dependent protein kinase inhibitor; PI3K inhibitor","t_gn_sym":"AKT1; CHEK1; GSK3B; LCK; MAPK11; MAPK12; MAPK14; MAPK8; MTOR; PDE2A; PIK3CA; PIK3CB; PIK3CD; PIK3CG; PIM1; PLK1; PRKCA; PRKDC; ROCK1; RPS6KB1; SGK1","mergeTargets":"MTOR; PIK3CA; PIK3CB; PIK3CD; PIK3CG; PLK1; PRKDC; AKT1; CHEK1; GSK3B; LCK; MAPK11; MAPK12; MAPK14; MAPK8; PDE2A; PIM1; PRKCA; ROCK1; RPS6KB1; SGK1","Ntar":21,"isLAD":true,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; APC truncation mutants have impaired AXIN binding; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; AXIN missense mutants destabilize the destruction complex; Acetylcholine regulates insulin secretion; Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Amino acids regulate mTORC1; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Autophagy; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD163 mediating an anti-inflammatory response; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular Senescence; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Cilium Assembly; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; E3 ubiquitin ligases ubiquitinate target proteins; EGFR Transactivation by Gastrin; EML4 and NUDC in mitotic spindle formation; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERK/MAPK targets; ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Epigenetic regulation of gene expression; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; FOXO-mediated transcription; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GAB1 signalosome; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; GPVI-mediated activation cascade; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HSF1-dependent transactivation; Hedgehog 'off' state; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; IGF1R signaling cascade; IRF3-mediated induction of type I IFN; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Integration of energy metabolism; Integrin signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Ion channel transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KSRP (KHSRP) binds and destabilizes mRNA; Killing mechanisms; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; MTOR signalling; Macroautophagy; Maturation of nucleoprotein; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Metaphase/Anaphase Transition; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Mitotic Telophase/Cytokinesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NGF-stimulated transcription; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of MAPK pathway; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nitric oxide stimulates guanylate cyclase; Non-integrin membrane-ECM interactions; Nonhomologous End-Joining (NHEJ); Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Opioid Signalling; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PCP/CE pathway; PD-1 signaling; PECAM1 interactions; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Phospholipid metabolism; Phosphorylation of CD3 and TCR zeta chains; Phosphorylation of Emi1; Phosphorylation of the APC/C; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Polo-like kinase mediated events; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Programmed Cell Death; Protein ubiquitination; RAB GEFs exchange GTP for GDP on RABs; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RNA Polymerase II Transcription; RND3 GTPase cycle; ROBO receptors bind AKAP5; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of HSF1-mediated heat shock response; Regulation of KIT signaling; Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN gene transcription; Regulation of PTEN stability and activity; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Regulation of signaling by CBL; Resolution of Sister Chromatid Cohesion; Response to elevated platelet cytosolic Ca2+; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SHC1 events in ERBB2 signaling; STAT5 activation downstream of FLT3 ITD mutants; STING mediated induction of host immune responses; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Sensory Perception; Separation of Sister Chromatids; Signal Transduction; Signal amplification; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signalling to ERKs; Signalling to RAS; Stimuli-sensing channels; Syndecan interactions; Synthesis of PIPs at the plasma membrane; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; The role of GTSE1 in G2/M progression after G2 checkpoint; The role of Nef in HIV-1 replication and disease pathogenesis; Tie2 Signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by E2F6; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Transport of small molecules; Truncations of AMER1 destabilize the destruction complex; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; WNT5:FZD7-mediated leishmania damping; WNT5A-dependent internalization of FZD4; activated TAK1 mediates p38 MAPK activation; cGMP effects; eNOS activation; mTORC1-mediated signalling; p38MAPK events; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K83699324","pert_iname":"NMS-1286937","canonical_smiles":"CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(CCO)c4-c3n2)C(N)=O)c1","inchi_key":"QHLVBNKYJGBCQJ-UHFFFAOYSA-N","target":"PLK1","MOA":"PLK inhibitor","NameAliasMer":"NMS-1286937","mergeMOA":"PLK inhibitor","mergeTargets":"PLK1","Ntar":1,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; EML4 and NUDC in mitotic spindle formation; G2/M Transition; Golgi Cisternae Pericentriolar Stack Reorganization; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Metaphase/Anaphase Transition; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Mitotic Telophase/Cytokinesis; Nuclear Envelope Breakdown; Organelle biogenesis and maintenance; Phosphorylation of Emi1; Phosphorylation of the APC/C; Polo-like kinase mediated events; RHO GTPase Effectors; RHO GTPases Activate Formins; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The role of GTSE1 in G2/M progression after G2 checkpoint"}
{"pert_id":"BRD-K35687265","pert_iname":"ON-01910","canonical_smiles":"COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(NCC=O)c2)c(OC)c1","inchi_key":"POSHWWRILMRTTE-JXMROGBWSA-N","target":"PLK2; FLT1; FYN; PDGFRA; PLK1; SRC; CDK1","MOA":"PLK inhibitor","is_touchstone":1,"pubchem_cid":"73707390","NameAliasMer":"ON-01910","MOAclue":"PLK inhibitor","mergeMOA":"PLK inhibitor","t_gn_sym":"CDK1; FLT1; FYN; MCL1; PDGFRA; PLK1; PLK2; SRC","mergeTargets":"PLK2; FLT1; FYN; PDGFRA; PLK1; SRC; CDK1; MCL1","Ntar":8,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Autophagy; Axon guidance; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CLEC7A (Dectin-1) signaling; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Cilium Assembly; Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; Dectin-2 family; Depolymerisation of the Nuclear Lamina; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB4 signaling; Downstream signal transduction; Drug resistance of PDGFR mutants; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; EML4 and NUDC in mitotic spindle formation; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ESR-mediated signaling; Ephrin signaling; Extra-nuclear estrogen signaling; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (s) signalling events; G0 and Early G1; G1 Phase; G1/S Transition; G1/S-Specific Transcription; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HIV Infection; Hemostasis; Host Interactions of HIV factors; Imatinib-resistant PDGFR mutants; Immune System; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Integrin signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Membrane Trafficking; Metabolism of proteins; Mitophagy; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Metaphase/Anaphase Transition; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Mitotic Telophase/Cytokinesis; NCAM signaling for neurite out-growth; NTRK2 activates RAC1; Nef and signal transduction; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurophilin interactions with VEGF and VEGFR; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Pore Complex (NPC) Disassembly; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PDGFR mutants bind TKIs; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phosphorylation of Emi1; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Platelet Adhesion to exposed collagen; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Polo-like kinase mediated events; Post NMDA receptor activation events; Post-translational protein modification; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHOU GTPase cycle; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Receptor Mediated Mitophagy; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Recycling pathway of L1; Reelin signalling pathway; Regorafenib-resistant PDGFR mutants; Regulation of APC/C activators between G1/S and early anaphase; Regulation of KIT signaling; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Regulation of mitotic cell cycle; Regulation of signaling by CBL; Resolution of Sister Chromatid Cohesion; Role of LAT2/NTAL/LAB on calcium mobilization; SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Separation of Sister Chromatids; Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Sorafenib-resistant PDGFR mutants; Spry regulation of FGF signaling; Sunitinib-resistant PDGFR mutants; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; The role of GTSE1 in G2/M progression after G2 checkpoint; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; p130Cas linkage to MAPK signaling for integrins; p38MAPK events"}
{"pert_id":"BRD-K55187425","pert_iname":"rigosertib","canonical_smiles":"COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1","inchi_key":"OWBFCJROIKNMGD-BQYQJAHWSA-N","target":"PLK1","MOA":"PLK inhibitor; Cell cycle inhibitor","NameAliasMer":"rigosertib","mergeMOA":"PLK inhibitor; Cell cycle inhibitor","t_gn_sym":"PLK1","mergeTargets":"PLK1","Ntar":1,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; EML4 and NUDC in mitotic spindle formation; G2/M Transition; Golgi Cisternae Pericentriolar Stack Reorganization; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Metaphase/Anaphase Transition; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Mitotic Telophase/Cytokinesis; Nuclear Envelope Breakdown; Organelle biogenesis and maintenance; Phosphorylation of Emi1; Phosphorylation of the APC/C; Polo-like kinase mediated events; RHO GTPase Effectors; RHO GTPases Activate Formins; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The role of GTSE1 in G2/M progression after G2 checkpoint"}
{"pert_id":"BRD-K69776681","pert_iname":"volasertib","canonical_smiles":"CC[C@H]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)N[C@H]3CC[C@@H](CC3)N3CCN(CC4CC4)CC3)ncc2N(C)C1=O","inchi_key":"SXNJFOWDRLKDSF-STROYTFGSA-N","target":"PLK1","MOA":"PLK inhibitor","NameAliasMer":"volasertib","mergeMOA":"PLK inhibitor","t_gn_sym":"PLK1","mergeTargets":"PLK1","Ntar":1,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; EML4 and NUDC in mitotic spindle formation; G2/M Transition; Golgi Cisternae Pericentriolar Stack Reorganization; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Metaphase/Anaphase Transition; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Mitotic Telophase/Cytokinesis; Nuclear Envelope Breakdown; Organelle biogenesis and maintenance; Phosphorylation of Emi1; Phosphorylation of the APC/C; Polo-like kinase mediated events; RHO GTPase Effectors; RHO GTPases Activate Formins; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The role of GTSE1 in G2/M progression after G2 checkpoint"}
{"pert_id":"BRD-K05804044","pert_iname":"AZ-628","canonical_smiles":"Cc1ccc(NC(=O)c2cccc(c2)C(C)(C)C#N)cc1Nc1ccc2ncn(C)c(=O)c2c1","inchi_key":"ZGBGPEDJXCYQPH-UHFFFAOYSA-N","target":"RAF1; BRAF","MOA":"RAF inhibitor","is_touchstone":1,"pubchem_cid":"11676786","chembl_id":"CHEMBL2144069","molregno":1416020,"PubChem_ID":11676786,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AZ-628","MOAclue":"RAF inhibitor","mergeMOA":"RAF inhibitor","t_gn_sym":"BRAF; RAF1","mergeTargets":"RAF1; BRAF","Ntar":2,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Adaptive Immune System; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; GP1b-IX-V activation signalling; Gain-of-function MRAS complexes activate RAF signaling; Hemostasis; Immune System; Innate Immune System; Ion channel transport; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Platelet activation, signaling and aggregation; Prolonged ERK activation events; RAF activation; RAF/MAP kinase cascade; Rap1 signalling; SHOC2 M1731 mutant abolishes MRAS complex function; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by MRAS-complex mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to p38 via RIT and RIN; Spry regulation of FGF signaling; Stimuli-sensing channels; Transport of small molecules"}
{"pert_id":"BRD-K20722021","pert_iname":"CEP-32496","canonical_smiles":"COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F)c3)c2cc1OC","inchi_key":"DKNUPRMJNUQNHR-UHFFFAOYSA-N","target":"BRAF","MOA":"RAF inhibitor","NameAliasMer":"CEP-32496","mergeMOA":"RAF inhibitor","mergeTargets":"BRAF","Ntar":1,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; Gain-of-function MRAS complexes activate RAF signaling; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF/MAP kinase cascade; SHOC2 M1731 mutant abolishes MRAS complex function; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by MRAS-complex mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to p38 via RIT and RIN; Spry regulation of FGF signaling"}
{"pert_id":"BRD-K09951645","pert_iname":"dabrafenib","canonical_smiles":"CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F","inchi_key":"BFSMGDJOXZAERB-UHFFFAOYSA-N","target":"BRAF","MOA":"RAF inhibitor","is_touchstone":0,"pubchem_cid":"44462760","chembl_id":"CHEMBL2028663","molregno":1340894,"PubChem_ID":44462760,"DrugBank_ID":"DB08912","pref_name":"DABRAFENIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2013,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2010,"availability_type":1,"usan_stem":"-rafenib","usan_stem_definition":"raf kinase inhibitors","withdrawn_flag":0,"NameAliasMer":"dabrafenib","mergeMOA":"RAF inhibitor","t_gn_sym":"BRAF; LIMK1; NEK11; RAF1; SIK1; SIK1B","mergeTargets":"BRAF; LIMK1; NEK11; RAF1; SIK1; SIK1B","Ntar":6,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Adaptive Immune System; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; Circadian Clock; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; EPH-Ephrin signaling; EPHB-mediated forward signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; GP1b-IX-V activation signalling; Gain-of-function MRAS complexes activate RAF signaling; Hemostasis; Immune System; Innate Immune System; Ion channel transport; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Nervous system development; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Platelet activation, signaling and aggregation; Prolonged ERK activation events; RAF activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate ROCKs; RHO GTPases activate PAKs; Rap1 signalling; Regulation of actin dynamics for phagocytic cup formation; SHOC2 M1731 mutant abolishes MRAS complex function; Sema3A PAK dependent Axon repulsion; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by MRAS-complex mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to p38 via RIT and RIN; Spry regulation of FGF signaling; Stimuli-sensing channels; Transport of small molecules"}
{"pert_id":"BRD-K67578145","pert_iname":"GDC-0879","canonical_smiles":"OCCn1cc(c(n1)-c1ccncc1)-c1ccc2c(CCC2=N/O)c1","inchi_key":"DEZZLWQELQORIU-RELWKKBWSA-N","target":"BRAF","MOA":"RAF inhibitor","is_touchstone":1,"pubchem_cid":"11717001","chembl_id":"CHEMBL525191","molregno":510783,"PubChem_ID":11717001,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GDC-0879","MOAclue":"RAF inhibitor","mergeMOA":"RAF inhibitor","t_gn_sym":"BRAF; RAF1","mergeTargets":"BRAF; RAF1","Ntar":2,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Adaptive Immune System; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; GP1b-IX-V activation signalling; Gain-of-function MRAS complexes activate RAF signaling; Hemostasis; Immune System; Innate Immune System; Ion channel transport; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Platelet activation, signaling and aggregation; Prolonged ERK activation events; RAF activation; RAF/MAP kinase cascade; Rap1 signalling; SHOC2 M1731 mutant abolishes MRAS complex function; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by MRAS-complex mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to p38 via RIT and RIN; Spry regulation of FGF signaling; Stimuli-sensing channels; Transport of small molecules"}
{"pert_id":"BRD-K39520573","pert_iname":"GW-5074","canonical_smiles":"Oc1c(Br)cc(C=C2C(=O)Nc3ccc(I)cc23)cc1Br","inchi_key":"LMXYVLFTZRPNRV-UHFFFAOYSA-N","target":"RAF1","MOA":"RAF inhibitor; Leucine rich repeat kinase inhibitor","is_touchstone":0,"pubchem_cid":"5924208","chembl_id":"CHEMBL72365","molregno":116377,"PubChem_ID":5924208,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GW-5074","MOAclue":"Leucine rich repeat kinase inhibitor; RAF inhibitor","mergeMOA":"RAF inhibitor; Leucine rich repeat kinase inhibitor","t_gn_sym":"LRRK1; LRRK2; NTRK1; RAF1","mergeTargets":"RAF1; LRRK1; LRRK2; NTRK1","Ntar":4,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activation of TRKA receptors; Adaptive Immune System; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; GP1b-IX-V activation signalling; Gain-of-function MRAS complexes activate RAF signaling; Hemostasis; Immune System; Innate Immune System; Ion channel transport; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; NGF-independant TRKA activation; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Oncogenic MAPK signaling; PI3K/AKT activation; PLC-gamma1 signalling; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Platelet activation, signaling and aggregation; Prolonged ERK activation events; RAF activation; RAF/MAP kinase cascade; Rap1 signalling; Retrograde neurotrophin signalling; SHOC2 M1731 mutant abolishes MRAS complex function; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by MRAS-complex mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; Stimuli-sensing channels; TRKA activation by NGF; Transport of small molecules"}
{"pert_id":"BRD-K07859598","pert_iname":"GW-5074","canonical_smiles":"Oc1c(Br)cc(cc1Br)C=C1/C(=O)Nc2ccc(I)cc12","inchi_key":"LMXYVLFTZRPNRV-KMKOMSMNSA-N","target":"RAF1","MOA":"RAF inhibitor; Leucine rich repeat kinase inhibitor","is_touchstone":0,"pubchem_cid":"5924208","chembl_id":"CHEMBL72365","molregno":116377,"PubChem_ID":5924208,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GW-5074","MOAclue":"Leucine rich repeat kinase inhibitor; RAF inhibitor","mergeMOA":"RAF inhibitor; Leucine rich repeat kinase inhibitor","t_gn_sym":"LRRK1; LRRK2; NTRK1; RAF1","mergeTargets":"RAF1; LRRK1; LRRK2; NTRK1","Ntar":4,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activation of TRKA receptors; Adaptive Immune System; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; GP1b-IX-V activation signalling; Gain-of-function MRAS complexes activate RAF signaling; Hemostasis; Immune System; Innate Immune System; Ion channel transport; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; NGF-independant TRKA activation; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Oncogenic MAPK signaling; PI3K/AKT activation; PLC-gamma1 signalling; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Platelet activation, signaling and aggregation; Prolonged ERK activation events; RAF activation; RAF/MAP kinase cascade; Rap1 signalling; Retrograde neurotrophin signalling; SHOC2 M1731 mutant abolishes MRAS complex function; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by MRAS-complex mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; Stimuli-sensing channels; TRKA activation by NGF; Transport of small molecules"}
{"pert_id":"BRD-K16478699","pert_iname":"PLX-4720","canonical_smiles":"CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F","inchi_key":"YZDJQTHVDDOVHR-UHFFFAOYSA-N","target":"BRAF","MOA":"RAF inhibitor","is_touchstone":1,"pubchem_cid":"24180719","chembl_id":"CHEMBL1230020","molregno":692370,"PubChem_ID":24180719,"DrugBank_ID":"DB06999","pref_name":"PLX-4720","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PLX-4720","MOAclue":"RAF inhibitor","mergeMOA":"RAF inhibitor","t_gn_sym":"BRAF; FGR; KDR; MAP2K5; MLTK; PTK6; SRMS","mergeTargets":"BRAF; FGR; KDR; MAP2K5; MLTK; PTK6; SRMS","Ntar":7,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Anti-inflammatory response favouring Leishmania parasite infection; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytoprotection by HMOX1; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ERBB2 Activates PTK6 Signaling; Extracellular matrix organization; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; G1 Phase; G1/S Transition; Gain-of-function MRAS complexes activate RAF signaling; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integrin cell surface interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Mitotic G1 phase and G1/S transition; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Neurophilin interactions with VEGF and VEGFR; Neutrophil degranulation; Oncogenic MAPK signaling; PTK6 Activates STAT3; PTK6 Down-Regulation; PTK6 Expression; PTK6 Regulates Cell Cycle; PTK6 Regulates Proteins Involved in RNA Processing; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Platelet homeostasis; Platelet sensitization by LDL; Prolonged ERK activation events; RAF activation; RAF/MAP kinase cascade; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SHOC2 M1731 mutant abolishes MRAS complex function; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by ERBB2; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by MRAS-complex mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGFR in disease; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERK5; Signalling to ERKs; Signalling to p38 via RIT and RIN; Spry regulation of FGF signaling; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K30677119","pert_iname":"PP-30","canonical_smiles":"CC(C)n1nc(-c2cccc(c2)C(=O)NC2=NCCC2)c2c(N)ncnc12","inchi_key":"RWRBSEISHUTNQL-UHFFFAOYSA-N","target":"RAF1","MOA":"RAF inhibitor","is_touchstone":1,"pubchem_cid":"73707372","NameAliasMer":"PP-30","MOAclue":"RAF inhibitor","mergeMOA":"RAF inhibitor","t_gn_sym":"RAF1","mergeTargets":"RAF1","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; Disease; Diseases of signal transduction by growth factor receptors and second messengers; GP1b-IX-V activation signalling; Gain-of-function MRAS complexes activate RAF signaling; Hemostasis; Immune System; Innate Immune System; Ion channel transport; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Platelet activation, signaling and aggregation; RAF activation; RAF/MAP kinase cascade; Rap1 signalling; SHOC2 M1731 mutant abolishes MRAS complex function; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by MRAS-complex mutants; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Stimuli-sensing channels; Transport of small molecules"}
{"pert_id":"BRD-K24496482","pert_iname":"SB-590885","canonical_smiles":"CN(C)CCOC1=CC=C(C=C1)C2=NC(=C3C=CC4=C(CCC4=C3)N=O)C(=C5C=CNC=C5)N2","inchi_key":"DPCXEUSDRQOOGZ-UHFFFAOYSA-N","target":"BRAF","MOA":"RAF inhibitor","is_touchstone":1,"pubchem_cid":"11316960","NameAliasMer":"SB-590885","MOAclue":"RAF inhibitor","mergeMOA":"RAF inhibitor","t_gn_sym":"BRAF","mergeTargets":"BRAF","Ntar":1,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; Gain-of-function MRAS complexes activate RAF signaling; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF/MAP kinase cascade; SHOC2 M1731 mutant abolishes MRAS complex function; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by MRAS-complex mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to p38 via RIT and RIN; Spry regulation of FGF signaling"}
{"pert_id":"BRD-K01253243","pert_iname":"SB-590885","canonical_smiles":"CN(C)CCOc1ccc(cc1)-c1nc(c([nH]1)-c1ccc2c(CCC2=NO)c1)-c1ccncc1","inchi_key":"MLSAQOINCGAULQ-QLTSDVKISA-N","target":"BRAF","MOA":"RAF inhibitor","is_touchstone":1,"pubchem_cid":"11316960","NameAliasMer":"SB-590885","MOAclue":"RAF inhibitor","mergeMOA":"RAF inhibitor","t_gn_sym":"BRAF","mergeTargets":"BRAF","Ntar":1,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; Gain-of-function MRAS complexes activate RAF signaling; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Prolonged ERK activation events; RAF activation; RAF/MAP kinase cascade; SHOC2 M1731 mutant abolishes MRAS complex function; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by MRAS-complex mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to p38 via RIT and RIN; Spry regulation of FGF signaling"}
{"pert_id":"BRD-K56343971","pert_iname":"vemurafenib","canonical_smiles":"CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(Cl)cc2)c1F","inchi_key":"GPXBXXGIAQBQNI-UHFFFAOYSA-N","target":"BRAF","MOA":"RAF inhibitor","is_touchstone":1,"pubchem_cid":"42611257","chembl_id":"CHEMBL1229517","molregno":691867,"PubChem_ID":42611257,"DrugBank_ID":"DB08881","pref_name":"VEMURAFENIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2011,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2010,"availability_type":1,"usan_stem":"-rafenib","usan_stem_definition":"raf kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Serine/threonine-protein kinase B-raf inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Indicated for mutated form - V600E","NameAliasMer":"vemurafenib","MOAclue":"RAF inhibitor","mergeMOA":"RAF inhibitor; Serine/threonine-protein kinase B-raf inhibitor","t_gn_sym":"BRAF; CYP3A4; CYP3A5; RAF1","mergeTargets":"BRAF; CYP3A4; CYP3A5; RAF1","Ntar":4,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Adaptive Immune System; Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; Cytochrome P450 - arranged by substrate type; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Frs2-mediated activation; GP1b-IX-V activation signalling; Gain-of-function MRAS complexes activate RAF signaling; Hemostasis; Immune System; Innate Immune System; Ion channel transport; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of lipids; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Prolonged ERK activation events; RAF activation; RAF/MAP kinase cascade; Rap1 signalling; SHOC2 M1731 mutant abolishes MRAS complex function; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by MRAS-complex mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to p38 via RIT and RIN; Spry regulation of FGF signaling; Stimuli-sensing channels; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K41772907","pert_iname":"tolimidone","canonical_smiles":"Cc1cccc(Oc2cnc(=O)[nH]c2)c1","inchi_key":"HJQILFPVRNHTIG-UHFFFAOYSA-N","target":"LYN; SRC","MOA":"Src activator","NameAliasMer":"tolimidone","mergeMOA":"Src activator","mergeTargets":"LYN; SRC","Ntar":2,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Autophagy; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD22 mediated BCR regulation; CD28 co-stimulation; CLEC7A (Dectin-1) signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DCC mediated attractive signaling; Dectin-2 family; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB4 signaling; Downstream signal transduction; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ESR-mediated signaling; Ephrin signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (s) signalling events; G1 Phase; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; Hemostasis; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Integrin signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Membrane Trafficking; Mitophagy; Mitotic G1 phase and G1/S transition; NCAM signaling for neurite out-growth; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Platelet Adhesion to exposed collagen; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHOU GTPase cycle; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Receptor Mediated Mitophagy; Recycling pathway of L1; Regulation of KIT signaling; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Selective autophagy; Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Spry regulation of FGF signaling; Thrombin signalling through proteinase activated receptors (PARs); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; p130Cas linkage to MAPK signaling for integrins; p38MAPK events"}
{"pert_id":"BRD-K04976539","pert_iname":"aminogenistein","canonical_smiles":"Nc1ccc(cc1)c2cc(=O)c3cc(O)ccc3o2","inchi_key":"YBQRUOMICVULNM-UHFFFAOYSA-N","target":"LCK","MOA":"Src inhibitor","is_touchstone":1,"pubchem_cid":"125519","chembl_id":"CHEMBL166851","molregno":277837,"PubChem_ID":125519,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"aminogenistein","MOAclue":"SRC inhibitor","mergeMOA":"Src inhibitor; SRC inhibitor","t_gn_sym":"LCK","mergeTargets":"LCK","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CTLA4 inhibitory signaling; Cell surface interactions at the vascular wall; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; FLT3 Signaling; FLT3 signaling through SRC family kinases; GPVI-mediated activation cascade; Generation of second messenger molecules; HIV Infection; Hemostasis; Host Interactions of HIV factors; Immune System; Infectious disease; Innate Immune System; Interleukin-2 family signaling; Interleukin-2 signaling; Intracellular signaling by second messengers; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of the PI3K/AKT network; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phosphorylation of CD3 and TCR zeta chains; Platelet activation, signaling and aggregation; RHO GTPase cycle; RHOH GTPase cycle; Regulation of KIT signaling; Signal Transduction; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; TCR signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Translocation of ZAP-70 to Immunological synapse"}
{"pert_id":"BRD-K99964838","pert_iname":"bosutinib","canonical_smiles":"COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl","inchi_key":"UBPYILGKFZZVDX-UHFFFAOYSA-N","target":"ABL1; HCK; LYN; BCR; SRC; CAMK2G","MOA":"Src inhibitor; Abl kinase inhibitor","is_touchstone":1,"pubchem_cid":"5328940","chembl_id":"CHEMBL288441","molregno":62111,"PubChem_ID":5328940,"DrugBank_ID":"DB06616","pref_name":"BOSUTINIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2010,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2005,"availability_type":1,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Tyrosine-protein kinase ABL inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"bosutinib","MOAclue":"ABL inhibitor; BCR-ABL kinase inhibitor; SRC inhibitor","mergeMOA":"Src inhibitor; Abl kinase inhibitor; ABL inhibitor; BCR-ABL kinase inhibitor; SRC inhibitor; Tyrosine-protein kinase ABL inhibitor","t_gn_sym":"ABL1; ABL2; AXL; BCR; BLK; BMX; BTK; CAMK1D; CAMK2A; CAMK2G; CDK2; CHEK2; CSK; CSNK1D; CSNK1E; DMPK; EPHA2; EPHA3; EPHA4; EPHA5; EPHA6; EPHA8; EPHB1; EPHB2; EPHB4; ERBB3; ERBB4; FGR; FRK; FYN; GAK; HCK; IKBKE; INSRR; LRRK2; LYN; MAP2K1; MAP2K2; MAP2K5; MAP3K10; MAP3K11; MAP3K19; MAP3K2; MAP3K3; MAP3K7; MAP3K9; MAP4K1; MAP4K2; MAP4K3; MAP4K4; MAP4K5; MELK; MERTK; MINK1; MLTK; MST4; NEK1; NEK2; NTRK3; NUAK1; PAK1; PAK3; RET; SIK1; SIK2; SIK3; SLK; SRC; SRMS; STK10; STK24; STK25; STK3; STK33; STK35; STK4; TNIK; TNK2; TXK; TYRO3; YES1","mergeTargets":"ABL1; HCK; LYN; BCR; SRC; CAMK2G; ABL2; AXL; BLK; BMX; BTK; CAMK1D; CAMK2A; CDK2; CHEK2; CSK; CSNK1D; CSNK1E; DMPK; EPHA2; EPHA3; EPHA4; EPHA5; EPHA6; EPHA8; EPHB1; EPHB2; EPHB4; ERBB3; ERBB4; FGR; FRK; FYN; GAK; IKBKE; INSRR; LRRK2; MAP2K1; MAP2K2; MAP2K5; MAP3K10; MAP3K11; MAP3K19; MAP3K2; MAP3K3; MAP3K7; MAP3K9; MAP4K1; MAP4K2; MAP4K3; MAP4K4; MAP4K5; MELK; MERTK; MINK1; MLTK; MST4; NEK1; NEK2; NTRK3; NUAK1; PAK1; PAK3; RET; SIK1; SIK2; SIK3; SLK; SRMS; STK10; STK24; STK25; STK3; STK33; STK35; STK4; TNIK; TNK2; TXK; TYRO3; YES1","Ntar":81,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; APC-Cdc20 mediated degradation of Nek2A; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activated NTRK3 signals through PLCG1; Activated NTRK3 signals through RAS; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NF-kappaB in B cells; Activation of NMDA receptors and postsynaptic events; Activation of RAC1; Activation of the pre-replicative complex; Adaptive Immune System; Alpha-protein kinase 1 signaling pathway; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Asparagine N-linked glycosylation; Assembly and cell surface presentation of NMDA receptors; Autophagy; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD22 mediated BCR regulation; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CDC42 GTPase cycle; CDK-mediated phosphorylation and removal of Cdc6; CLEC7A (Dectin-1) signaling; COPII-mediated vesicle transport; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromosome Maintenance; Cilium Assembly; Circadian Clock; Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; DSCAM interactions; Death Receptor Signalling; Dectin-2 family; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Deubiquitination; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; Downstream TCR signaling; Downstream signal transduction; Downstream signaling events of B Cell Receptor (BCR); EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ER to Golgi Anterograde Transport; ER-Phagosome pathway; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Ephrin signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Estrogen-dependent gene expression; Extension of Telomeres; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G beta:gamma signalling through BTK; G beta:gamma signalling through CDC42; G-protein beta:gamma signalling; G-protein mediated events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2 events in ERBB2 signaling; GRB2:SOS provides linkage to MAPK signaling for Integrins; GRB7 events in ERBB2 signaling; Gap junction trafficking and regulation; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Golgi Associated Vesicle Biogenesis; Growth hormone receptor signaling; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); HIV Infection; HSF1-dependent transactivation; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; IRAK2 mediated activation of TAK1 complex; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRAK4 deficiency (TLR2/4); Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Integrin signaling; Interferon Signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Major pathway of rRNA processing in the nucleolus and cytosol; Meiosis; Meiotic recombination; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of lipids; Metabolism of proteins; Mitophagy; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NCAM signaling for neurite out-growth; NOD1/2 Signaling Pathway; NTF3 activates NTRK3 signaling; NTRK2 activates RAC1; NTRK3 as a dependence receptor; Nef and signal transduction; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of MAPK pathway; Negative regulation of NMDA receptor-mediated neuronal transmission; Negative regulation of the PI3K/AKT network; Negative regulators of DDX58/IFIH1 signaling; Nephrin family interactions; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear signaling by ERBB4; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Opioid Signalling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PD-1 signaling; PECAM1 interactions; PI Metabolism; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PTEN Regulation; PTK6 Down-Regulation; PTK6 Regulates Cell Cycle; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phase 0 - rapid depolarisation; Phospholipid metabolism; Phosphorylation of CD3 and TCR zeta chains; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Platelet Adhesion to exposed collagen; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Post NMDA receptor activation events; Post-translational protein modification; Processing of DNA double-strand break ends; Programmed Cell Death; Prolonged ERK activation events; Protein-protein interactions at synapses; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate ROCKs; RHO GTPases Activate WASPs and WAVEs; RHO GTPases activate PAKs; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOG GTPase cycle; RHOH GTPase cycle; RHOJ GTPase cycle; RHOQ GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; RUNX1 regulates transcription of genes involved in BCR signaling; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Ras activation upon Ca2+ influx through NMDA receptor; Receptor Mediated Mitophagy; Receptor-type tyrosine-protein phosphatases; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Recycling pathway of L1; Reelin signalling pathway; Regulation of APC/C activators between G1/S and early anaphase; Regulation of KIT signaling; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN stability and activity; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of actin dynamics for phagocytic cup formation; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Regulation of mitotic cell cycle; Regulation of signaling by CBL; Reproduction; Role of ABL in ROBO-SLIT signaling; Role of LAT2/NTAL/LAB on calcium mobilization; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signal transduction by L1; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Hippo; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MAP2K mutants; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by cytosolic FGFR1 fusion mutants; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERK5; Signalling to ERKs; Signalling to RAS; Smooth Muscle Contraction; Spry regulation of FGF signaling; Stabilization of p53; Switching of origins to a post-replicative state; Synthesis of DNA; Synthesis of PIPs at the plasma membrane; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TCR signaling; TICAM1,TRAF6-dependent induction of TAK1 complex; TICAM1-dependent activation of IRF3/IRF7; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; Telomere Extension By Telomerase; Telomere Maintenance; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of granulopoiesis; Transmission across Chemical Synapses; Transport of small molecules; Transport to the Golgi and subsequent modification; Ub-specific processing proteases; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; WNT mediated activation of DVL; activated TAK1 mediates p38 MAPK activation; p130Cas linkage to MAPK signaling for integrins; p38MAPK events; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; rRNA processing; rRNA processing in the nucleus and cytosol; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K17497770","pert_iname":"butein","canonical_smiles":"Oc1ccc(C(=O)C=Cc2ccc(O)c(O)c2)c(O)c1","inchi_key":"AYMYWHCQALZEGT-ORCRQEGFSA-N","target":"ACE","MOA":"Src inhibitor; EGFR inhibitor","is_touchstone":1,"pubchem_cid":"5281222","chembl_id":"CHEMBL128000","molregno":210267,"PubChem_ID":5281222,"pref_name":"BUTEIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"butein","MOAclue":"EGFR inhibitor; SRC inhibitor","mergeMOA":"Src inhibitor; EGFR inhibitor; SRC inhibitor","t_gn_sym":"ACE; CXCL8; IL6; SIRT1; SRD5A1; SRD5A2; TNF","mergeTargets":"ACE; CXCL8; IL6; SIRT1; SRD5A1; SRD5A2; TNF","Ntar":7,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ATF4 activates genes in response to endoplasmic reticulum  stress; Androgen biosynthesis; Anti-inflammatory response favouring Leishmania parasite infection; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Death Receptor Signalling; Developmental Biology; Disease; Epigenetic regulation of gene expression; FOXO-mediated transcription; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Immune System; Infectious disease; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Leishmania infection; Leishmania parasite growth and survival; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Negative epigenetic regulation of rRNA expression; PERK regulates gene expression; Peptide hormone metabolism; Peptide ligand-binding receptors; Post-translational protein modification; Post-translational protein phosphorylation; RAF-independent MAPK1/3 activation; RNA Polymerase II Transcription; Regulation of FOXO transcriptional activity by acetylation; Regulation of HSF1-mediated heat shock response; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TNFR1 signaling; SIRT1 negatively regulates rRNA expression; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; Unfolded Protein Response (UPR)"}
{"pert_id":"BRD-K95785537","pert_iname":"PP-2","canonical_smiles":"CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12","inchi_key":"PBBRWFOVCUAONR-UHFFFAOYSA-N","target":"LCK; SRC","MOA":"Src inhibitor","is_touchstone":1,"pubchem_cid":"4878","chembl_id":"CHEMBL406845","molregno":60597,"PubChem_ID":4878,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PP-2","MOAclue":"SRC inhibitor","mergeMOA":"Src inhibitor; SRC inhibitor","t_gn_sym":"ABL1; LCK; LYN; RIPK2; SRC","mergeTargets":"LCK; SRC; ABL1; LYN; RIPK2","Ntar":5,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Autophagy; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD22 mediated BCR regulation; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CLEC7A (Dectin-1) signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Death Receptor Signalling; Dectin-2 family; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB4 signaling; Downstream TCR signaling; Downstream signal transduction; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ESR-mediated signaling; Ephrin signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (s) signalling events; G1 Phase; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Growth hormone receptor signaling; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); HIV Infection; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Integrin signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Membrane Trafficking; Metabolism of proteins; Mitophagy; Mitotic G1 phase and G1/S transition; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NCAM signaling for neurite out-growth; NOD1/2 Signaling Pathway; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Ovarian tumor domain proteases; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phosphorylation of CD3 and TCR zeta chains; Platelet Adhesion to exposed collagen; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Post-translational protein modification; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate WASPs and WAVEs; RHOH GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Receptor Mediated Mitophagy; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling pathway of L1; Regulation of KIT signaling; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of actin dynamics for phagocytic cup formation; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Regulation of signaling by CBL; Role of ABL in ROBO-SLIT signaling; Role of LAT2/NTAL/LAB on calcium mobilization; Selective autophagy; Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Spry regulation of FGF signaling; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; activated TAK1 mediates p38 MAPK activation; p130Cas linkage to MAPK signaling for integrins; p38MAPK events; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-U07805514","pert_iname":"saracatinib","canonical_smiles":"CN1CCN(CC1)CCOC2=CC(=C3C(=C2)N=CN=C3NC4=C(C=CC5=C4OCO5)Cl)OC6CCOCC6","inchi_key":"OUKYUETWWIPKQR-UHFFFAOYSA-N","target":"ABL1; SRC","MOA":"Src inhibitor","is_touchstone":1,"pubchem_cid":"10302451","chembl_id":"CHEMBL217092","molregno":361444,"PubChem_ID":10302451,"DrugBank_ID":"DB11805","pref_name":"SARACATINIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2009,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Tyrosine-protein kinase ABL inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"saracatinib","MOAclue":"SRC inhibitor","mergeMOA":"Src inhibitor; SRC inhibitor; Tyrosine-protein kinase ABL inhibitor","t_gn_sym":"ABL1; ABL2; LCK; SRC; YES1","mergeTargets":"ABL1; SRC; ABL2; LCK; YES1","Ntar":5,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Autophagy; Axon guidance; C-type lectin receptors (CLRs); CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CLEC7A (Dectin-1) signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB4 signaling; Downstream TCR signaling; Downstream signal transduction; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ESR-mediated signaling; Ephrin signaling; Extra-nuclear estrogen signaling; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (s) signalling events; G1 Phase; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); HIV Infection; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; Immune System; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Integrin signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Membrane Trafficking; Mitophagy; Mitotic G1 phase and G1/S transition; Myogenesis; NCAM signaling for neurite out-growth; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; RAC1 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate WASPs and WAVEs; RHOH GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Receptor Mediated Mitophagy; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling pathway of L1; Regulation of KIT signaling; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of actin dynamics for phagocytic cup formation; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Regulation of signaling by CBL; Role of ABL in ROBO-SLIT signaling; Selective autophagy; Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Spry regulation of FGF signaling; TCR signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; p130Cas linkage to MAPK signaling for integrins; p38MAPK events"}
{"pert_id":"BRD-K19540840","pert_iname":"saracatinib","canonical_smiles":"CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1","inchi_key":"OUKYUETWWIPKQR-UHFFFAOYSA-N","target":"ABL1; SRC","MOA":"Src inhibitor","is_touchstone":1,"pubchem_cid":"10302451","chembl_id":"CHEMBL217092","molregno":361444,"PubChem_ID":10302451,"DrugBank_ID":"DB11805","pref_name":"SARACATINIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2009,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Tyrosine-protein kinase ABL inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"saracatinib","MOAclue":"SRC inhibitor","mergeMOA":"Src inhibitor; SRC inhibitor; Tyrosine-protein kinase ABL inhibitor","t_gn_sym":"ABL1; ABL2; LCK; SRC; YES1","mergeTargets":"ABL1; SRC; ABL2; LCK; YES1","Ntar":5,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Autophagy; Axon guidance; C-type lectin receptors (CLRs); CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CLEC7A (Dectin-1) signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB4 signaling; Downstream TCR signaling; Downstream signal transduction; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ESR-mediated signaling; Ephrin signaling; Extra-nuclear estrogen signaling; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (s) signalling events; G1 Phase; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); HIV Infection; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; Immune System; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Integrin signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Membrane Trafficking; Mitophagy; Mitotic G1 phase and G1/S transition; Myogenesis; NCAM signaling for neurite out-growth; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; RAC1 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate WASPs and WAVEs; RHOH GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Receptor Mediated Mitophagy; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling pathway of L1; Regulation of KIT signaling; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of actin dynamics for phagocytic cup formation; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Regulation of signaling by CBL; Role of ABL in ROBO-SLIT signaling; Selective autophagy; Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Spry regulation of FGF signaling; TCR signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; p130Cas linkage to MAPK signaling for integrins; p38MAPK events"}
{"pert_id":"BRD-K97354755","pert_iname":"SU-6656","canonical_smiles":"CN(C)S(=O)(=O)c1ccc2NC(=O)/C(=Cc3cc4CCCCc4[nH]3)/c2c1","inchi_key":"LOGJQOUIVKBFGH-YBEGLDIGSA-N","target":"LYN","MOA":"Src inhibitor","is_touchstone":1,"pubchem_cid":"5312137","chembl_id":"CHEMBL605003","molregno":597216,"PubChem_ID":5312137,"DrugBank_ID":"DB08039","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SU-6656","MOAclue":"SRC inhibitor","mergeMOA":"Src inhibitor; SRC inhibitor","t_gn_sym":"AURKB; AURKC; BRSK2; CALM1; CAMK2D; LCK; LYN; RET; SRC; YES1","mergeTargets":"LYN; AURKB; AURKC; BRSK2; CALM1; CAMK2D; LCK; RET; SRC; YES1","Ntar":10,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Assembly and cell surface presentation of NMDA receptors; Autophagy; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD22 mediated BCR regulation; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DARPP-32 events; DCC mediated attractive signaling; Dectin-2 family; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of ERBB4 signaling; Downstream TCR signaling; Downstream signal transduction; Downstream signaling events of B Cell Receptor (BCR); EML4 and NUDC in mitotic spindle formation; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ESR-mediated signaling; Ephrin signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (s) signalling events; G-protein mediated events; G1 Phase; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Growth hormone receptor signaling; HIV Infection; HSF1-dependent transactivation; Hemostasis; Host Interactions of HIV factors; Immune System; Inactivation of CSF3 (G-CSF) signaling; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Inositol phosphate metabolism; Integrin signaling; Interferon Signaling; Interferon gamma signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; M Phase; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Mitophagy; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Muscle contraction; NCAM signaling for neurite out-growth; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of NMDA receptor-mediated neuronal transmission; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phosphorylation of CD3 and TCR zeta chains; Platelet Adhesion to exposed collagen; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RHOH GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Ras activation upon Ca2+ influx through NMDA receptor; Receptor Mediated Mitophagy; Recycling pathway of L1; Reduction of cytosolic Ca++ levels; Regulation of KIT signaling; Regulation of MECP2 expression and activity; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Regulation of mitotic cell cycle; Regulation of signaling by CBL; Resolution of Sister Chromatid Cohesion; Response to elevated platelet cytosolic Ca2+; Role of LAT2/NTAL/LAB on calcium mobilization; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Selective autophagy; Sensory Perception; Separation of Sister Chromatids; Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Smooth Muscle Contraction; Sodium/Calcium exchangers; Spry regulation of FGF signaling; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; TCR signaling; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Trafficking of AMPA receptors; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; eNOS activation; p130Cas linkage to MAPK signaling for integrins; p38MAPK events"}
{"pert_id":"BRD-K12735121","pert_iname":"TG-100801","canonical_smiles":"Cc1cc(cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12)-c1cc(OC(=O)c2ccccc2)ccc1Cl","inchi_key":"JMGXJHWTVBGOKG-UHFFFAOYSA-N","target":"FGFR1; FLT1; KDR; SRC","MOA":"Src inhibitor; VEGFR inhibitor","NameAliasMer":"TG-100801","mergeMOA":"Src inhibitor; VEGFR inhibitor","t_gn_sym":"CSK; FLT1; FLT4; KDR","mergeTargets":"FGFR1; FLT1; KDR; SRC; CSK; FLT4","Ntar":6,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Autophagy; Axon guidance; C-type lectin receptors (CLRs); CD28 co-stimulation; CLEC7A (Dectin-1) signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DCC mediated attractive signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB4 signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ESR-mediated signaling; Ephrin signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FLT3 Signaling; FRS-mediated FGFR1 signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (s) signalling events; G1 Phase; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Integrin signaling; Intracellular signaling by second messengers; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Membrane Trafficking; Mitophagy; Mitotic G1 phase and G1/S transition; NCAM signaling for neurite out-growth; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurophilin interactions with VEGF and VEGFR; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; PD-1 signaling; PECAM1 interactions; PI-3K cascade:FGFR1; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phospholipase C-mediated cascade: FGFR1; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHOH GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Receptor Mediated Mitophagy; Recycling pathway of L1; Regulation of KIT signaling; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; SHC-mediated cascade:FGFR1; Selective autophagy; Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signal transduction by L1; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by KIT in disease; Signaling by MET; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by high-kinase activity BRAF mutants; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by plasma membrane FGFR1 fusions; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Spry regulation of FGF signaling; TCR signaling; Thrombin signalling through proteinase activated receptors (PARs); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; p130Cas linkage to MAPK signaling for integrins; p38MAPK events"}
{"pert_id":"BRD-K41337261","pert_iname":"ZM-306416","canonical_smiles":"COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC","inchi_key":"YHUIUSRCUKUUQA-UHFFFAOYSA-N","target":"FLT1; KDR","MOA":"Src inhibitor; VEGFR inhibitor; Abl kinase inhibitor","is_touchstone":1,"pubchem_cid":"5329006","chembl_id":"CHEMBL150315","molregno":250837,"PubChem_ID":5329006,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ZM-306416","MOAclue":"ABL inhibitor; SRC inhibitor; VEGFR inhibitor","mergeMOA":"Src inhibitor; VEGFR inhibitor; Abl kinase inhibitor; ABL inhibitor; SRC inhibitor","t_gn_sym":"EGFR; FLT1; FLT4; KDR","mergeTargets":"FLT1; KDR; EGFR; FLT4","Ntar":4,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Integrin cell surface interactions; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PDGFR in disease; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport"}
{"pert_id":"BRD-K20285085","pert_iname":"fostamatinib","canonical_smiles":"COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC","inchi_key":"NHHQJBCNYHBUSI-UHFFFAOYSA-N","target":"SYK","MOA":"Syk inhibitor; FLT3 inhibitor","is_touchstone":1,"pubchem_cid":"11213558","chembl_id":"CHEMBL475251","molregno":460144,"PubChem_ID":11213558,"DrugBank_ID":"DB07159","pref_name":"R-406","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"mechanism_of_action":"Tyrosine-protein kinase SYK inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Active metabolite of prodrug R-788 (Fostamatinib)","NameAliasMer":"fostamatinib","MOAclue":"SYK inhibitor","mergeMOA":"Syk inhibitor; FLT3 inhibitor; SYK inhibitor; Tyrosine-protein kinase SYK inhibitor","t_gn_sym":"BRD4; FLT3; RET","mergeTargets":"SYK; BRD4; FLT3; RET","Ntar":4,"isLAD":false,"Target_pathway":"Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Dectin-2 family; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of FLT3 mutants; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Integrin signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Parasite infection; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Potential therapeutics for SARS; RAF/MAP kinase cascade; RET signaling; Regulation of actin dynamics for phagocytic cup formation; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; SARS-CoV Infections; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by CSF3 (G-CSF); Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by the B Cell Receptor (BCR); crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K11927976","pert_iname":"ER-27319","canonical_smiles":"Cc1ccc2c(c1C)n(CCCN)c1ccccc1c2=O","inchi_key":"CFPDEQBPNROZDC-UHFFFAOYSA-N","target":"SYK","MOA":"Syk inhibitor; Mediator release inhibitor","is_touchstone":1,"pubchem_cid":"9799509","chembl_id":"CHEMBL1375018","molregno":798902,"PubChem_ID":9799509,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ER-27319","MOAclue":"Mediator release inhibitor; SYK inhibitor","mergeMOA":"Syk inhibitor; Mediator release inhibitor; SYK inhibitor","mergeTargets":"SYK","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Dectin-2 family; Disease; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; GPVI-mediated activation cascade; Hemostasis; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Innate Immune System; Integrin signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Parasite infection; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of actin dynamics for phagocytic cup formation; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by CSF3 (G-CSF); Signaling by Interleukins; Signaling by the B Cell Receptor (BCR)"}
{"pert_id":"BRD-K76719364","pert_iname":"GS-9973","canonical_smiles":"C1CN(CCO1)c1ccc(Nc2nc(cn3ccnc23)-c2ccc3cn[nH]c3c2)cc1","inchi_key":"XSMSNFMDVXXHGJ-UHFFFAOYSA-N","target":"SYK","MOA":"Syk inhibitor","NameAliasMer":"GS-9973","mergeMOA":"Syk inhibitor","mergeTargets":"SYK","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Dectin-2 family; Disease; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; GPVI-mediated activation cascade; Hemostasis; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Innate Immune System; Integrin signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Parasite infection; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of actin dynamics for phagocytic cup formation; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by CSF3 (G-CSF); Signaling by Interleukins; Signaling by the B Cell Receptor (BCR)"}
{"pert_id":"BRD-K30189597","pert_iname":"SYK-inhibitor","canonical_smiles":"Cn1cc(/C=C/2C(=O)Nc3ccc(cc23)S(=O)(=O)N)c4ccccc14","inchi_key":"MLKHXLFEYOOYEY-NVNXTCNLSA-N","target":"SYK","MOA":"Syk inhibitor","is_touchstone":1,"pubchem_cid":"6419747","chembl_id":"CHEMBL104279","molregno":172693,"PubChem_ID":6419747,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SYK-inhibitor","MOAclue":"SYK inhibitor","mergeMOA":"Syk inhibitor; SYK inhibitor","mergeTargets":"SYK","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Dectin-2 family; Disease; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; GPVI-mediated activation cascade; Hemostasis; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Innate Immune System; Integrin signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Parasite infection; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of actin dynamics for phagocytic cup formation; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by CSF3 (G-CSF); Signaling by Interleukins; Signaling by the B Cell Receptor (BCR)"}
{"pert_id":"BRD-K88544581","pert_iname":"CI-976","canonical_smiles":"CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC","inchi_key":"WAFNZAURAWBNDZ-UHFFFAOYSA-N","target":"ACAT1","MOA":"ACAT inhibitor","NameAliasMer":"CI-976","mergeMOA":"ACAT inhibitor","mergeTargets":"ACAT1","Ntar":1,"isLAD":false,"Target_pathway":"Branched-chain amino acid catabolism; Ketone body metabolism; Metabolism; Metabolism of amino acids and derivatives; Metabolism of lipids; Synthesis of Ketone Bodies; Utilization of Ketone Bodies"}
{"pert_id":"BRD-K71164191","pert_iname":"KD-023","canonical_smiles":"CCCCCCCCCCCCCCOc1ccc(o1)C(O)=O","inchi_key":"CZRCFAOMWRAFIC-UHFFFAOYSA-N","target":"ACACA; ACACB","MOA":"ACAT inhibitor","NameAliasMer":"KD-023","mergeMOA":"ACAT inhibitor","mergeTargets":"ACACA; ACACB","Ntar":2,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Biotin transport and metabolism; ChREBP activates metabolic gene expression; Defective HLCS causes multiple carboxylase deficiency; Defects in biotin (Btn) metabolism; Defects in vitamin and cofactor metabolism; Disease; Diseases of metabolism; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Integration of energy metabolism; Metabolism; Metabolism of lipids; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Regulation of cholesterol biosynthesis by SREBP (SREBF)"}
{"pert_id":"BRD-K64044582","pert_iname":"linoleamide","canonical_smiles":"CCCCC/C=CC/C=CCCCCCCCC(=O)N","inchi_key":"SFIHQZFZMWZOJV-HZJYTTRNSA-N","target":"SOAT1; SOAT2","MOA":"ACAT inhibitor","is_touchstone":1,"pubchem_cid":"6435901","chembl_id":"CHEMBL64122","molregno":98136,"PubChem_ID":6435901,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"linoleamide","MOAclue":"ACAT inhibitor","mergeMOA":"ACAT inhibitor","t_gn_sym":"SOAT1; SOAT2","mergeTargets":"SOAT1; SOAT2","Ntar":2,"isLAD":false,"Target_pathway":"LDL clearance; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Transport of small molecules"}
{"pert_id":"BRD-K54233340","pert_iname":"dorsomorphin","canonical_smiles":"C(CN1CCCCC1)Oc2ccc(cc2)c3cnc4c(cnn4c3)c5ccncc5","inchi_key":"XHBVYDAKJHETMP-UHFFFAOYSA-N","target":"PRKAA1; BMPR1A; BMPR1B","MOA":"AMPK inhibitor","is_touchstone":1,"pubchem_cid":"11524144","chembl_id":"CHEMBL478629","molregno":489620,"PubChem_ID":11524144,"DrugBank_ID":"DB08597","pref_name":"DORSOMORPHIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dorsomorphin","MOAclue":"AMPK inhibitor","mergeMOA":"AMPK inhibitor","t_gn_sym":"ACVR1; BMPR1A; BMPR1B; EPHA2; FKBP1A; FLT1; FLT3; KDR; LCK; MKNK1; PRKAA1; RPS6KA1; SRC","mergeTargets":"PRKAA1; BMPR1A; BMPR1B; ACVR1; EPHA2; FKBP1A; FLT1; FLT3; KDR; LCK; MKNK1; RPS6KA1; SRC","Ntar":13,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of AMPK downstream of NMDARs; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Autophagy; Axon guidance; C-type lectin receptors (CLRs); CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CLEC7A (Dectin-1) signaling; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CTLA4 inhibitory signaling; Calcineurin activates NFAT; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB4 signaling; Downstream TCR signaling; Downstream signal transduction; Downstream signaling events of B Cell Receptor (BCR); Drug resistance of FLT3 mutants; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERK/MAPK targets; ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Ephrin signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G1 Phase; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; HIV Infection; Hemostasis; Host Interactions of HIV factors; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Integrin signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; Loss of Function of TGFBR1 in Cancer; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; MTOR signalling; Macroautophagy; Membrane Trafficking; Mitophagy; Mitotic G1 phase and G1/S transition; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurophilin interactions with VEGF and VEGFR; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Nuclear signaling by ERBB4; Oncogenic MAPK signaling; PD-1 signaling; PECAM1 interactions; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Potential therapeutics for SARS; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHOG GTPase cycle; RHOH GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Receptor Mediated Mitophagy; Recycling pathway of L1; Regulation of KIT signaling; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; SARS-CoV Infections; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Selective autophagy; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signaling by ALK; Signaling by BMP; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by FLT3 ITD and TKD mutants; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Spry regulation of FGF signaling; TCR signaling; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 LBD Mutants in Cancer; TP53 Regulates Metabolic Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; mTORC1-mediated signalling; midostaurin-resistant FLT3 mutants; p130Cas linkage to MAPK signaling for integrins; p38MAPK events; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K00313977","pert_iname":"BRD-K00313977","canonical_smiles":"CC(C)N1Cc2sc(NC(C)=O)c(-c3nc4ccccc4s3)c2C1","inchi_key":"CZIACNCULOWAAI-UHFFFAOYSA-N","target":"APEX1","MOA":"APEX inhibitor","is_touchstone":0,"pubchem_cid":"53338852","chembl_id":"CHEMBL3187996","molregno":1677287,"PubChem_ID":53338852,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K00313977","mergeMOA":"APEX inhibitor","mergeTargets":"APEX1","Ntar":1,"isLAD":false,"Target_pathway":"Abasic sugar-phosphate removal via the single-nucleotide replacement pathway; Base Excision Repair; DNA Repair; Displacement of DNA glycosylase by APEX1; PCNA-Dependent Long Patch Base Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of AP sites via the single-nucleotide replacement pathway; Resolution of Abasic Sites (AP sites)"}
{"pert_id":"BRD-K30351863","pert_iname":"BRD-K30351863","canonical_smiles":"CC(=O)Nc1sc2CNCc2c1-c1nc2ccccc2s1","inchi_key":"MODNMLYGANOZDZ-UHFFFAOYSA-N","target":"APEX1","MOA":"APEX inhibitor","is_touchstone":0,"pubchem_cid":"60138096","NameAliasMer":"BRD-K30351863","mergeMOA":"APEX inhibitor","mergeTargets":"APEX1","Ntar":1,"isLAD":false,"Target_pathway":"Abasic sugar-phosphate removal via the single-nucleotide replacement pathway; Base Excision Repair; DNA Repair; Displacement of DNA glycosylase by APEX1; PCNA-Dependent Long Patch Base Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of AP sites via the single-nucleotide replacement pathway; Resolution of Abasic Sites (AP sites)"}
{"pert_id":"BRD-A26334849","pert_iname":"propafenone","canonical_smiles":"CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1","inchi_key":"JWHAUXFOSRPERK-UHFFFAOYSA-N","target":"KCNH2; SCN5A","MOA":"Antiarrhythmic","is_touchstone":1,"pubchem_cid":"4932","chembl_id":"CHEMBL631","molregno":27112,"PubChem_ID":4932,"DrugBank_ID":"DB01182","pref_name":"PROPAFENONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1989,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1988,"availability_type":1,"usan_stem":"-afenone","usan_stem_definition":"antiarrhythmics (propafenone derivatives)","indication_class":"Cardiac Depressant (anti-arrhythmic)","withdrawn_flag":0,"NameAliasMer":"propafenone","MOAclue":"Antiarrhythmic","mergeMOA":"Antiarrhythmic","t_gn_sym":"ADRB1; ADRB2; KCNA5; KCNH2; KCNK2; KCNK3; SCN10A; SCN11A; SCN1A; SCN3A; SCN4A; SCN5A; SCN7A; SCN8A","mergeTargets":"KCNH2; SCN5A; ADRB1; ADRB2; KCNA5; KCNK2; KCNK3; SCN10A; SCN11A; SCN1A; SCN3A; SCN4A; SCN7A; SCN8A","Ntar":14,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Developmental Biology; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Interaction between L1 and Ankyrins; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Muscle contraction; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 3 - rapid repolarisation; Phase 4 - resting membrane potential; Post-translational protein modification; Potassium Channels; Signal Transduction; Signaling by GPCR; TWIK related potassium channel (TREK); TWIK-releated acid-sensitive K+ channel (TASK); Tandem pore domain potassium channels; Ub-specific processing proteases; Vesicle-mediated transport; Voltage gated Potassium channels"}
{"pert_id":"BRD-A94624445","pert_iname":"bucladesine","canonical_smiles":"CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1OC(=O)CCC","inchi_key":"CJGYSWNGNKCJSB-YVLZZHOMSA-N","target":"PRKACA","MOA":"CAMP stimulant; Adenosine receptor agonist","is_touchstone":1,"pubchem_cid":"9687","chembl_id":"CHEMBL485980","molregno":442681,"PubChem_ID":9687,"DrugBank_ID":"DB13242","pref_name":"BUCLADESINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"bucladesine","MOAclue":"Adenosine receptor agonist; cAMP stimulant","mergeMOA":"CAMP stimulant; Adenosine receptor agonist; cAMP stimulant","t_gn_sym":"PRKACA","mergeTargets":"PRKACA","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Developmental Biology; Disease; Disorders of Developmental Biology; Disorders of Nervous System Development; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G-protein mediated events; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucose metabolism; Glycolysis; HDL assembly; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PKA-mediated phosphorylation of key metabolic factors; PLC beta mediated events; Pervasive developmental disorders; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Post NMDA receptor activation events; RET signaling; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; Rap1 signalling; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of glycolysis by fructose 2,6-bisphosphate metabolism; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; VEGFA-VEGFR2 Pathway; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-A14652656","pert_iname":"bucladesine","canonical_smiles":"CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2OP(O)(=O)OC[C@@H]2[C@H]1OC(=O)CCC","inchi_key":"ZKSUYDZTGVUZGX-BKCXMMJFSA-N","target":"PRKACA","MOA":"CAMP stimulant; Adenosine receptor agonist","is_touchstone":1,"pubchem_cid":"9687","chembl_id":"CHEMBL485980","molregno":442681,"PubChem_ID":9687,"DrugBank_ID":"DB13242","pref_name":"BUCLADESINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"bucladesine","MOAclue":"Adenosine receptor agonist; cAMP stimulant","mergeMOA":"CAMP stimulant; Adenosine receptor agonist; cAMP stimulant","t_gn_sym":"PRKACA","mergeTargets":"PRKACA","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Developmental Biology; Disease; Disorders of Developmental Biology; Disorders of Nervous System Development; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G-protein mediated events; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucose metabolism; Glycolysis; HDL assembly; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PKA-mediated phosphorylation of key metabolic factors; PLC beta mediated events; Pervasive developmental disorders; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Post NMDA receptor activation events; RET signaling; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; Rap1 signalling; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of glycolysis by fructose 2,6-bisphosphate metabolism; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; VEGFA-VEGFR2 Pathway; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-A15070535","pert_iname":"bucladesine","canonical_smiles":"CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4OP(=O)(O)OC[C@H]4[C@H]3OC(=O)CCC","inchi_key":"ZKSUYDZTGVUZGX-VBJMPTANSA-N","target":"PRKACA","MOA":"CAMP stimulant; Adenosine receptor agonist","is_touchstone":1,"pubchem_cid":"9687","chembl_id":"CHEMBL485980","molregno":442681,"PubChem_ID":9687,"DrugBank_ID":"DB13242","pref_name":"BUCLADESINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"bucladesine","MOAclue":"Adenosine receptor agonist; cAMP stimulant","mergeMOA":"CAMP stimulant; Adenosine receptor agonist; cAMP stimulant","t_gn_sym":"PRKACA","mergeTargets":"PRKACA","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Developmental Biology; Disease; Disorders of Developmental Biology; Disorders of Nervous System Development; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G-protein mediated events; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucose metabolism; Glycolysis; HDL assembly; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PKA-mediated phosphorylation of key metabolic factors; PLC beta mediated events; Pervasive developmental disorders; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Post NMDA receptor activation events; RET signaling; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; Rap1 signalling; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of glycolysis by fructose 2,6-bisphosphate metabolism; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; VEGFA-VEGFR2 Pathway; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-A15931911","pert_iname":"bucladesine","canonical_smiles":"CCCC(=O)Nc1ncnc2n(cnc12)C1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1OC(=O)CCC","inchi_key":"CJGYSWNGNKCJSB-ZBSNKJFMSA-N","target":"PRKACA","MOA":"CAMP stimulant; Adenosine receptor agonist","is_touchstone":1,"pubchem_cid":"9687","chembl_id":"CHEMBL485980","molregno":442681,"PubChem_ID":9687,"DrugBank_ID":"DB13242","pref_name":"BUCLADESINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"bucladesine","MOAclue":"Adenosine receptor agonist; cAMP stimulant","mergeMOA":"CAMP stimulant; Adenosine receptor agonist; cAMP stimulant","t_gn_sym":"PRKACA","mergeTargets":"PRKACA","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Developmental Biology; Disease; Disorders of Developmental Biology; Disorders of Nervous System Development; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G-protein mediated events; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucose metabolism; Glycolysis; HDL assembly; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PKA-mediated phosphorylation of key metabolic factors; PLC beta mediated events; Pervasive developmental disorders; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Post NMDA receptor activation events; RET signaling; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; Rap1 signalling; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of glycolysis by fructose 2,6-bisphosphate metabolism; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; VEGFA-VEGFR2 Pathway; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-A04706586","pert_iname":"bucladesine","canonical_smiles":"CCCC(=O)Nc1ncnc2n(cnc12)C3OC4COP(=O)(O)OC4C3OC(=O)CCC","inchi_key":"CJGYSWNGNKCJSB-UHFFFAOYSA-N","target":"PRKACA","MOA":"CAMP stimulant; Adenosine receptor agonist","is_touchstone":1,"pubchem_cid":"9687","chembl_id":"CHEMBL485980","molregno":442681,"PubChem_ID":9687,"DrugBank_ID":"DB13242","pref_name":"BUCLADESINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"bucladesine","MOAclue":"Adenosine receptor agonist; cAMP stimulant","mergeMOA":"CAMP stimulant; Adenosine receptor agonist; cAMP stimulant","t_gn_sym":"PRKACA","mergeTargets":"PRKACA","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Developmental Biology; Disease; Disorders of Developmental Biology; Disorders of Nervous System Development; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G-protein mediated events; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucose metabolism; Glycolysis; HDL assembly; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PKA-mediated phosphorylation of key metabolic factors; PLC beta mediated events; Pervasive developmental disorders; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Post NMDA receptor activation events; RET signaling; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; Rap1 signalling; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of glycolysis by fructose 2,6-bisphosphate metabolism; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; VEGFA-VEGFR2 Pathway; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-K83063356","pert_iname":"RS-102895","canonical_smiles":"FC(F)(F)c1ccc(CCN2CCC3(CC2)OC(=O)Nc2ccccc32)cc1","inchi_key":"HIDWEYPGMLIQSN-UHFFFAOYSA-N","target":"CCR2","MOA":"CCR antagonist","is_touchstone":1,"pubchem_cid":"10000456","chembl_id":"CHEMBL1593104","molregno":1016988,"PubChem_ID":10000456,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RS-102895","MOAclue":"CCR antagonist","mergeMOA":"CCR antagonist","t_gn_sym":"CCR2","mergeTargets":"CCR2","Ntar":1,"isLAD":false,"Target_pathway":"Antimicrobial peptides; Beta defensins; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Defensins; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Innate Immune System; Interleukin-10 signaling; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-K06217810","pert_iname":"BRD-K06217810","canonical_smiles":"CN(Cc1csc(C)n1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1","inchi_key":"PMDAVRLCSZSLRH-UHFFFAOYSA-N","target":"CLK1; DYRK1A; CLK4; DYRK1B","MOA":"DYRK inhibitor","is_touchstone":0,"pubchem_cid":"56643215","chembl_id":"CHEMBL3191873","molregno":1681164,"PubChem_ID":56643215,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K06217810","mergeMOA":"DYRK inhibitor","mergeTargets":"CLK1; DYRK1A; CLK4; DYRK1B","Ntar":4,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-K59222562","pert_iname":"BRD-K59222562","canonical_smiles":"CN(Cc1cccs1)c1ncnc2ccc(cc12)-c1ccc2OCOc2c1","inchi_key":"LXDHFJUOCGKVAV-UHFFFAOYSA-N","target":"CLK1; DYRK1A; CLK4; DYRK1B","MOA":"DYRK inhibitor","is_touchstone":0,"pubchem_cid":"60138075","NameAliasMer":"BRD-K59222562","mergeMOA":"DYRK inhibitor","mergeTargets":"CLK1; DYRK1A; CLK4; DYRK1B","Ntar":4,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-K70693222","pert_iname":"BRD-K70693222","canonical_smiles":"C(Nc1ncnc2ccc(cc12)c3ccc4OCOc4c3)c5cccs5","inchi_key":"QFBOPHGXTBOQRN-UHFFFAOYSA-N","target":"CLK1; DYRK1A; CLK4","MOA":"DYRK inhibitor","is_touchstone":0,"pubchem_cid":"3232621","chembl_id":"CHEMBL567331","molregno":576902,"PubChem_ID":3232621,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K70693222","mergeMOA":"DYRK inhibitor","mergeTargets":"CLK1; DYRK1A; CLK4","Ntar":3,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-K30984264","pert_iname":"harmine","canonical_smiles":"COc1ccc2c(c1)[nH]c3c(C)nccc23","inchi_key":"BXNJHAXVSOCGBA-UHFFFAOYSA-N","target":"MAOA","MOA":"DYRK inhibitor","is_touchstone":0,"pubchem_cid":"5280953","chembl_id":"CHEMBL269538","molregno":322,"PubChem_ID":5280953,"DrugBank_ID":"DB07919","pref_name":"HARMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"harmine","mergeMOA":"DYRK inhibitor","t_gn_sym":"CLK1; DYRK1A; DYRK1B","mergeTargets":"MAOA; CLK1; DYRK1A; DYRK1B","Ntar":4,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cell Cycle; Cell Cycle, Mitotic; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; G0 and Early G1; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Mitotic G1 phase and G1/S transition; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K66175015","pert_iname":"afatinib","canonical_smiles":"CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1","inchi_key":"ULXXDDBFHOBEHA-CWDCEQMOSA-N","target":"EGFR; ERBB2; ERBB4","MOA":"EGFR inhibitor","is_touchstone":0,"pubchem_cid":"22225683","chembl_id":"CHEMBL4102656","molregno":2242567,"PubChem_ID":22225683,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"afatinib","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGF; EGFR; ERBB2; ERBB4; GAK","mergeTargets":"EGFR; ERBB2; ERBB4; EGF; GAK","Ntar":5,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Associated Vesicle Biogenesis; HCMV Early Events; HCMV Infection; Hemostasis; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Platelet activation, signaling and aggregation; Platelet degranulation; Post NMDA receptor activation events; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; Response to elevated platelet cytosolic Ca2+; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Vesicle-mediated transport; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-A58767537","pert_iname":"afatinib","canonical_smiles":"CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1","inchi_key":"ULXXDDBFHOBEHA-ONEGZZNKSA-N","target":"EGFR; ERBB2; ERBB4","MOA":"EGFR inhibitor","is_touchstone":0,"pubchem_cid":"22225683","chembl_id":"CHEMBL4102656","molregno":2242567,"PubChem_ID":22225683,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"afatinib","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGF; EGFR; ERBB2; ERBB4; GAK","mergeTargets":"EGFR; ERBB2; ERBB4; EGF; GAK","Ntar":5,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Associated Vesicle Biogenesis; HCMV Early Events; HCMV Infection; Hemostasis; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Platelet activation, signaling and aggregation; Platelet degranulation; Post NMDA receptor activation events; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; Response to elevated platelet cytosolic Ca2+; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Vesicle-mediated transport; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K81209512","pert_iname":"AG-494","canonical_smiles":"Oc1ccc(C=C(C#N)C(=O)Nc2ccccc2)cc1O","inchi_key":"HKHOVJYOELRGMV-UHFFFAOYSA-N","target":"EGFR","MOA":"EGFR inhibitor; Tyrosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"5328771","chembl_id":"CHEMBL56731","molregno":88123,"PubChem_ID":5328771,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AG-494","MOAclue":"EGFR inhibitor; Tyrosine kinase inhibitor","mergeMOA":"EGFR inhibitor; Tyrosine kinase inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K46386702","pert_iname":"ARRY-334543","canonical_smiles":"C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1","inchi_key":"UWXSAYUXVSFDBQ-CYBMUJFWSA-N","target":"EGFR; ERBB2","MOA":"EGFR inhibitor","NameAliasMer":"ARRY-334543","mergeMOA":"EGFR inhibitor","mergeTargets":"EGFR; ERBB2","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K26838195","pert_iname":"AST-1306","canonical_smiles":"Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=O)C=C)cc34)cc2Cl)c1","inchi_key":"MVZGYPSXNDCANY-UHFFFAOYSA-N","target":"EGFR; ERBB2","MOA":"EGFR inhibitor","NameAliasMer":"AST-1306","mergeMOA":"EGFR inhibitor","mergeTargets":"EGFR; ERBB2","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K49294207","pert_iname":"BIBU-1361","canonical_smiles":"CCN(CC)CC1CCN(CC1)c1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1","inchi_key":"JUGSLZCFNSTKBN-UHFFFAOYSA-N","target":"EGFR","MOA":"EGFR inhibitor","is_touchstone":1,"pubchem_cid":"46861539","NameAliasMer":"BIBU-1361","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K70914287","pert_iname":"BIBX-1382","canonical_smiles":"CN1CCC(CC1)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1","inchi_key":"FTFRZXFNZVCRSK-UHFFFAOYSA-N","target":"EGFR","MOA":"EGFR inhibitor; Tyrosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"6918508","chembl_id":"CHEMBL258940","molregno":430493,"PubChem_ID":6918508,"DrugBank_ID":"DB12966","pref_name":"FALNIDAMOL","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Epidermal growth factor receptor erbB1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"BIBX-1382","MOAclue":"EGFR inhibitor; Tyrosine kinase inhibitor","mergeMOA":"EGFR inhibitor; Tyrosine kinase inhibitor; Epidermal growth factor receptor erbB1 inhibitor","t_gn_sym":"EGFR; ERBB2","mergeTargets":"EGFR; ERBB2","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K32906660","pert_iname":"bis-tyrphostin","canonical_smiles":"Oc1ccc(/C=C(C#N)/C(=O)NCCCNC(=O)C(=Cc2ccc(O)c(O)c2)C#N)cc1O","inchi_key":"ZHOKHSGWBNPFQU-GONBZBRSSA-N","target":"EGFR","MOA":"EGFR inhibitor","is_touchstone":1,"pubchem_cid":"5329255","chembl_id":"CHEMBL67535","molregno":103519,"PubChem_ID":5329255,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"bis-tyrphostin","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"DNM1; EGFR","mergeTargets":"EGFR; DNM1","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Formation of annular gap junctions; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gap junction degradation; Gap junction trafficking; Gap junction trafficking and regulation; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MHC class II antigen presentation; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Recycling pathway of L1; Retrograde neurotrophin signalling; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K07106112","pert_iname":"BMS-599626","canonical_smiles":"Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12","inchi_key":"LUJZZYWHBDHDQX-QFIPXVFZSA-N","target":"EGFR; ERBB2; ERBB4","MOA":"EGFR inhibitor; Receptor tyrosine protein kinase inhibitor","NameAliasMer":"BMS-599626","mergeMOA":"EGFR inhibitor; Receptor tyrosine protein kinase inhibitor","t_gn_sym":"ERBB2","mergeTargets":"EGFR; ERBB2; ERBB4","Ntar":3,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Post NMDA receptor activation events; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Vesicle-mediated transport"}
{"pert_id":"BRD-K50168500","pert_iname":"canertinib","canonical_smiles":"Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl","inchi_key":"OMZCMEYTWSXEPZ-UHFFFAOYSA-N","target":"EGFR; ERBB2; ERBB4","MOA":"EGFR inhibitor","is_touchstone":1,"pubchem_cid":"156414","chembl_id":"CHEMBL31965","molregno":41764,"PubChem_ID":156414,"DrugBank_ID":"DB05424","pref_name":"CANERTINIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2002,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors: epidermal growth factor receptor (EGFR) inhibitors","withdrawn_flag":0,"NameAliasMer":"canertinib","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"AKT1; EGF; EGFR; ERBB2; ERBB4","mergeTargets":"EGFR; ERBB2; ERBB4; AKT1; EGF","Ntar":5,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Apoptosis; Axon guidance; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Clathrin-mediated endocytosis; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 Signaling; FOXO-mediated transcription; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Hemostasis; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; L1CAM interactions; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; PTK6 promotes HIF1A stabilization; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; Post NMDA receptor activation events; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; Response to elevated platelet cytosolic Ca2+; S Phase; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TP53 Regulates Metabolic Genes; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation"}
{"pert_id":"BRD-K13087974","pert_iname":"CGP-52411","canonical_smiles":"O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc12","inchi_key":"AAALVYBICLMAMA-UHFFFAOYSA-N","target":"EGFR","MOA":"EGFR inhibitor","is_touchstone":1,"pubchem_cid":"1697","chembl_id":"CHEMBL268868","molregno":2753,"PubChem_ID":1697,"pref_name":"DAPH","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CGP-52411","mergeMOA":"EGFR inhibitor","mergeTargets":"EGFR","Ntar":1,"isLAD":true,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K59284035","pert_iname":"chrysophanic-acid","canonical_smiles":"Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1","inchi_key":"LQGUBLBATBMXHT-UHFFFAOYSA-N","target":"EGFR; MTOR","MOA":"EGFR inhibitor","NameAliasMer":"chrysophanic-acid","mergeMOA":"EGFR inhibitor","mergeTargets":"EGFR; MTOR","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cargo recognition for clathrin-mediated endocytosis; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Clathrin-mediated endocytosis; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HSF1-dependent transactivation; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Macroautophagy; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTEN Regulation; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; mTORC1-mediated signalling"}
{"pert_id":"BRD-K76908866","pert_iname":"CP-724714","canonical_smiles":"COCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1","inchi_key":"LLVZBTWPGQVVLW-SNAWJCMRSA-N","target":"ERBB2","MOA":"EGFR inhibitor; Tyrosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"9874913","chembl_id":"CHEMBL483321","molregno":508707,"PubChem_ID":9874913,"DrugBank_ID":"DB12302","pref_name":"CP-724714","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Receptor protein-tyrosine kinase erbB-2 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"CP-724714","MOAclue":"EGFR inhibitor; Receptor tyrosine protein kinase inhibitor; Tyrosine kinase inhibitor","mergeMOA":"EGFR inhibitor; Tyrosine kinase inhibitor; Receptor tyrosine protein kinase inhibitor; Receptor protein-tyrosine kinase erbB-2 inhibitor","t_gn_sym":"ERBB2","mergeTargets":"ERBB2","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K57169635","pert_iname":"dacomitinib","canonical_smiles":"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CCCCC1","inchi_key":"LVXJQMNHJWSHET-AATRIKPKSA-N","target":"EGFR; ERBB2; ERBB4","MOA":"EGFR inhibitor","NameAliasMer":"dacomitinib","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR; ERBB2; ERBB4","Ntar":3,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Post NMDA receptor activation events; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Vesicle-mediated transport"}
{"pert_id":"BRD-K85402309","pert_iname":"dovitinib","canonical_smiles":"CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(F)cccc2[nH]c1=O","inchi_key":"BAWMTQUBRCAWFL-ZZEZOPTASA-N","target":"EGFR; FGFR1; FGFR3; FGFR2; FLT1; FLT3; FLT4; KDR; KIT; PDGFRB","MOA":"EGFR inhibitor; FGFR inhibitor; FLT3 inhibitor; PDGFR inhibitor; VEGFR inhibitor","is_touchstone":1,"pubchem_cid":"9886808","NameAliasMer":"dovitinib","MOAclue":"EGFR inhibitor; FLT3 inhibitor; FGFR inhibitor; PDGFR receptor inhibitor; VEGFR inhibitor","mergeMOA":"EGFR inhibitor; FGFR inhibitor; FLT3 inhibitor; PDGFR inhibitor; VEGFR inhibitor; PDGFR receptor inhibitor","t_gn_sym":"ABL2; ANKK1; BLK; BMP2K; BTK; CSF1R; EGFR; FGFR2; FGFR3; FGR; FLT1; FLT3; FLT4; FYN; HCK; INSR; IRAK4; KDR; KIT; LRRK2; MAP2K5; MAP3K11; MAP3K19; MAP3K2; MAP3K7; MAP4K1; MAP4K4; MAP4K5; MARK4; MAST1; MELK; MINK1; MYLK2; MYLK3; MYLK4; NR1I2; NTRK1; NTRK2; NTRK3; NUAK1; PDGFRA; PDGFRB; PHKG1; PKN1; RET; RPS6KA1; RPS6KA2; RPS6KA6; SIK2; STK4; TNIK; TYK2; TYRO3; ULK1; ULK2; YES1","mergeTargets":"EGFR; FGFR1; FGFR3; FGFR2; FLT1; FLT3; FLT4; KDR; KIT; PDGFRB; ABL2; ANKK1; BLK; BMP2K; BTK; CSF1R; FGR; FYN; HCK; INSR; IRAK4; LRRK2; MAP2K5; MAP3K11; MAP3K19; MAP3K2; MAP3K7; MAP4K1; MAP4K4; MAP4K5; MARK4; MAST1; MELK; MINK1; MYLK2; MYLK3; MYLK4; NR1I2; NTRK1; NTRK2; NTRK3; NUAK1; PDGFRA; PHKG1; PKN1; RET; RPS6KA1; RPS6KA2; RPS6KA6; SIK2; STK4; TNIK; TYK2; TYRO3; ULK1; ULK2; YES1","Ntar":57,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activated NTRK3 signals through PI3K; Activated NTRK3 signals through PLCG1; Activated NTRK3 signals through RAS; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activated point mutants of FGFR2; Activation of NF-kappaB in B cells; Activation of NMDA receptors and postsynaptic events; Activation of TRKA receptors; Adaptive Immune System; Alpha-protein kinase 1 signaling pathway; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Autophagy; Axon guidance; BDNF activates NTRK2 (TRKB) signaling; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CDC42 GTPase cycle; CLEC7A (Dectin-1) signaling; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Ca2+ pathway; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cilium Assembly; Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; Dasatinib-resistant KIT mutants; Death Receptor Signalling; Dectin-2 family; Deubiquitination; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downstream TCR signaling; Downstream signal transduction; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ER-Phagosome pathway; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ERK/MAPK targets; ESR-mediated signaling; Ephrin signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated Ca+2 mobilization; FCERI mediated NF-kB activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3b ligand binding and activation; FGFR3c ligand binding and activation; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; G alpha (12/13) signalling events; G alpha (q) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; HCMV Early Events; HCMV Infection; HIV Infection; Hemostasis; Host Interactions of HIV factors; IGF1R signaling cascade; IL-6-type cytokine receptor ligand interactions; IRAK2 mediated activation of TAK1 complex; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRAK4 deficiency (TLR2/4); IRAK4 deficiency (TLR5); IRS activation; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Insulin receptor recycling; Insulin receptor signalling cascade; Integrin cell surface interactions; Interferon Signaling; Interferon alpha/beta signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Macroautophagy; Masitinib-resistant KIT mutants; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of proteins; Mitophagy; MyD88 cascade initiated on plasma membrane; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NGF-independant TRKA activation; NOD1/2 Signaling Pathway; NOTCH3 Activation and Transmission of Signal to the Nucleus; NOTCH4 Intracellular Domain Regulates Transcription; NTF3 activates NTRK2 (TRKB) signaling; NTF3 activates NTRK3 signaling; NTF4 activates NTRK2 (TRKB) signaling; NTRK2 activates RAC1; NTRK3 as a dependence receptor; Nef and signal transduction; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; Netrin-1 signaling; Neuronal System; Neurophilin interactions with VEGF and VEGFR; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nilotinib-resistant KIT mutants; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; Other interleukin signaling; Oxidative Stress Induced Senescence; PDGFR mutants bind TKIs; PECAM1 interactions; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC-gamma1 signalling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Platelet Adhesion to exposed collagen; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Post NMDA receptor activation events; Post-translational protein modification; Potential therapeutics for SARS; Prolonged ERK activation events; Protein-protein interactions at synapses; RAB GEFs exchange GTP for GDP on RABs; RAC1 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate WASPs and WAVEs; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOG GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; RSK activation; RUNX1 regulates transcription of genes involved in BCR signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Rab regulation of trafficking; Receptor Mediated Mitophagy; Receptor-type tyrosine-protein phosphatases; Recycling pathway of L1; Reelin signalling pathway; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of IFNA signaling; Regulation of KIT signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of actin dynamics for phagocytic cup formation; Regulation of signaling by CBL; Retrograde neurotrophin signalling; Role of ABL in ROBO-SLIT signaling; Role of LAT2/NTAL/LAB on calcium mobilization; SARS-CoV Infections; SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal attenuation; Signal transduction by L1; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FLT3 ITD and TKD mutants; Signaling by GPCR; Signaling by Hippo; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by plasma membrane FGFR1 fusions; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERK5; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TBC/RABGAPs; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TICAM1,TRAF6-dependent induction of TAK1 complex; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRKA activation by NGF; The role of Nef in HIV-1 replication and disease pathogenesis; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Ub-specific processing proteases; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; activated TAK1 mediates p38 MAPK activation; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; t(4;14) translocations of FGFR3; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K35573744","pert_iname":"erbstatin-analog","canonical_smiles":"COC(=O)C=Cc1cc(O)ccc1O","inchi_key":"BQCNSTFWSKOWMA-GORDUTHDSA-N","target":"EGFR","MOA":"EGFR inhibitor; Tyrosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"5353609","chembl_id":"CHEMBL17329","molregno":19138,"PubChem_ID":5353609,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"erbstatin-analog","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor; Tyrosine kinase inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":true,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K70401845","pert_iname":"erlotinib","canonical_smiles":"COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC","inchi_key":"AAKJLRGGTJKAMG-UHFFFAOYSA-N","target":"EGFR","MOA":"EGFR inhibitor","is_touchstone":1,"pubchem_cid":"176871","NameAliasMer":"erlotinib","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGF; EGFR; GAK; MAP3K19; NR1I2; SLK; STK10","mergeTargets":"EGFR; EGF; GAK; MAP3K19; NR1I2; SLK; STK10","Ntar":7,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Associated Vesicle Biogenesis; HCMV Early Events; HCMV Infection; Hemostasis; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism of proteins; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; Neutrophil degranulation; Nuclear Receptor transcription pathway; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; RAF/MAP kinase cascade; RHO GTPase cycle; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RNA Polymerase II Transcription; Response to elevated platelet cytosolic Ca2+; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K64052750","pert_iname":"gefitinib","canonical_smiles":"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1","inchi_key":"XGALLCVXEZPNRQ-UHFFFAOYSA-N","target":"EGFR","MOA":"EGFR inhibitor","is_touchstone":1,"pubchem_cid":"123631","chembl_id":"CHEMBL939","molregno":88232,"PubChem_ID":123631,"DrugBank_ID":"DB00317","pref_name":"GEFITINIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2003,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2002,"availability_type":1,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Epidermal growth factor receptor erbB1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"gefitinib","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor; Epidermal growth factor receptor erbB1 inhibitor","t_gn_sym":"ABCG2; EGFR; EPHA6; ERBB3; ERBB4; GAK; IFI27L2; IRAK1; MAPK3; VEGFA","mergeTargets":"EGFR; ABCG2; EPHA6; ERBB3; ERBB4; GAK; IFI27L2; IRAK1; MAPK3; VEGFA","Ntar":10,"isLAD":false,"Target_pathway":"Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of NMDA receptors and postsynaptic events; Activation of the AP-1 family of transcription factors; Advanced glycosylation endproduct receptor signaling; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptotic factor-mediated response; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to heat stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of apoptosome; Frs2-mediated activation; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Associated Vesicle Biogenesis; Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; HCMV Early Events; HCMV Infection; Heme biosynthesis; Heme degradation; Hemostasis; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Insulin receptor signalling cascade; Interferon Signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Iron uptake and transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; Long-term potentiation; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Membrane Trafficking; Metabolism; Metabolism of porphyrins; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Nuclear events stimulated by ALK signaling in cancer; Nuclear signaling by ERBB4; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Oncogenic MAPK signaling; Oxidative Stress Induced Senescence; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTEN Regulation; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Platelet activation, signaling and aggregation; Platelet degranulation; Post NMDA receptor activation events; Potential therapeutics for SARS; Programmed Cell Death; Prolonged ERK activation events; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of HSF1-mediated heat shock response; Regulation of PTEN gene transcription; Regulation of actin dynamics for phagocytic cup formation; Regulation of gene expression by Hypoxia-inducible Factor; Regulation of the apoptosome activity; Response of Mtb to phagocytosis; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal attenuation; Signal transduction by L1; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MAP2K mutants; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Spry regulation of FGF signaling; Suppression of apoptosis; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Transport of small molecules; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; activated TAK1 mediates p38 MAPK activation; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K79930101","pert_iname":"GW-583340","canonical_smiles":"CS(=O)(=O)CCNCc1nc(cs1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1","inchi_key":"MNNXRVSQOABRRP-UHFFFAOYSA-N","target":"EGFR; ERBB2","MOA":"EGFR inhibitor; ErbB2 inhibitor; Receptor tyrosine protein kinase inhibitor","is_touchstone":1,"pubchem_cid":"5329480","chembl_id":"CHEMBL453376","molregno":456184,"PubChem_ID":5329480,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GW-583340","MOAclue":"EGFR inhibitor; ErbB2 inhibitor; Receptor tyrosine protein kinase inhibitor","mergeMOA":"EGFR inhibitor; ErbB2 inhibitor; Receptor tyrosine protein kinase inhibitor","t_gn_sym":"EGFR; ERBB2","mergeTargets":"EGFR; ERBB2","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-M07438658","pert_iname":"lapatinib","canonical_smiles":"CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1","inchi_key":"BCFGMOOMADDAQU-UHFFFAOYSA-N","target":"EGFR; ERBB2","MOA":"EGFR inhibitor; ErbB2 inhibitor","is_touchstone":0,"pubchem_cid":"208908","chembl_id":"CHEMBL554","molregno":14805,"PubChem_ID":208908,"DrugBank_ID":"DB01259","pref_name":"LAPATINIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2007,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2003,"availability_type":1,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"NameAliasMer":"lapatinib","MOAclue":"EGFR inhibitor; ErbB2 inhibitor","mergeMOA":"EGFR inhibitor; ErbB2 inhibitor","t_gn_sym":"CYP3A5; EGFR; ERBB2; ERBB4","mergeTargets":"EGFR; ERBB2; CYP3A5; ERBB4","Ntar":4,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Aflatoxin activation and detoxification; Axon guidance; Biological oxidations; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytochrome P450 - arranged by substrate type; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Phase I - Functionalization of compounds; Post NMDA receptor activation events; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K19687926","pert_iname":"lapatinib","canonical_smiles":"CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1","inchi_key":"BCFGMOOMADDAQU-UHFFFAOYSA-N","target":"EGFR; ERBB2","MOA":"EGFR inhibitor; ErbB2 inhibitor","is_touchstone":0,"pubchem_cid":"208908","chembl_id":"CHEMBL554","molregno":14805,"PubChem_ID":208908,"DrugBank_ID":"DB01259","pref_name":"LAPATINIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2007,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2003,"availability_type":1,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"NameAliasMer":"lapatinib","MOAclue":"EGFR inhibitor; ErbB2 inhibitor","mergeMOA":"EGFR inhibitor; ErbB2 inhibitor","t_gn_sym":"CYP3A5; EGFR; ERBB2; ERBB4","mergeTargets":"EGFR; ERBB2; CYP3A5; ERBB4","Ntar":4,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Aflatoxin activation and detoxification; Axon guidance; Biological oxidations; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cytochrome P450 - arranged by substrate type; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Phase I - Functionalization of compounds; Post NMDA receptor activation events; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K80725632","pert_iname":"lavendustin-c","canonical_smiles":"OC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O","inchi_key":"LULATDWLDJOKCX-UHFFFAOYSA-N","target":"EGFR; SRC; CAMK2A","MOA":"EGFR inhibitor","is_touchstone":1,"pubchem_cid":"3896","chembl_id":"CHEMBL319620","molregno":167577,"PubChem_ID":3896,"pref_name":"LAVENDUSTIN C","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"lavendustin-c","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"CAMK2A; EGFR; SRC","mergeTargets":"EGFR; SRC; CAMK2A","Ntar":3,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Assembly and cell surface presentation of NMDA receptors; Autophagy; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CD28 co-stimulation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DAG and IP3 signaling; DCC mediated attractive signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB4 signaling; Downstream signal transduction; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Ephrin signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G-protein mediated events; G1 Phase; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HCMV Early Events; HCMV Infection; HSF1-dependent transactivation; Hemostasis; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Integrin signaling; Interferon Signaling; Interferon gamma signaling; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Membrane Trafficking; Mitophagy; Mitotic G1 phase and G1/S transition; Muscle contraction; NCAM signaling for neurite out-growth; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of NMDA receptor-mediated neuronal transmission; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; Opioid Signalling; PECAM1 interactions; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phase 0 - rapid depolarisation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHOU GTPase cycle; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Ras activation upon Ca2+ influx through NMDA receptor; Receptor Mediated Mitophagy; Recycling pathway of L1; Regulation of KIT signaling; Regulation of MECP2 expression and activity; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Selective autophagy; Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signal transduction by L1; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PDGF; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Spry regulation of FGF signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Thrombin signalling through proteinase activated receptors (PARs); Trafficking of AMPA receptors; Transcriptional Regulation by MECP2; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; p130Cas linkage to MAPK signaling for integrins; p38MAPK events"}
{"pert_id":"BRD-A44551378","pert_iname":"LFM-A12","canonical_smiles":"CC(=O)C(C#N)C(=O)Nc1ccc(OC(F)(F)F)cc1","inchi_key":"XXNKCLVHOZOIOC-UHFFFAOYSA-N","target":"EGFR","MOA":"EGFR inhibitor","is_touchstone":1,"pubchem_cid":"9795867","NameAliasMer":"LFM-A12","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K85606544","pert_iname":"neratinib","canonical_smiles":"CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C","inchi_key":"JWNPDZNEKVCWMY-VQHVLOKHSA-N","target":"EGFR; ERBB2; ERBB4","MOA":"EGFR inhibitor","is_touchstone":1,"pubchem_cid":"9915743","chembl_id":"CHEMBL180022","molregno":299120,"PubChem_ID":9915743,"DrugBank_ID":"DB11828","pref_name":"NERATINIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2017,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2006,"availability_type":1,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Epidermal growth factor receptor erbB1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Neratinib is an irreversible pan-HER tyrosine kinase inhibitor.","NameAliasMer":"neratinib","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor; Epidermal growth factor receptor erbB1 inhibitor","t_gn_sym":"BLK; EGFR; ERBB2; ERBB3; ERBB4; KDR; MAP2K1; MAP2K2; MAP2K5; MAP3K19; MAP3K4; MAP4K1; MAP4K3; MAP4K5; MINK1; MST4; PAK2; SLK; STK10; STK24; STK25; STK3","mergeTargets":"EGFR; ERBB2; ERBB4; BLK; ERBB3; KDR; MAP2K1; MAP2K2; MAP2K5; MAP3K19; MAP3K4; MAP4K1; MAP4K3; MAP4K5; MINK1; MST4; PAK2; SLK; STK10; STK24; STK25; STK3","Ntar":22,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Activation of RAC1; Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent Vav1 pathway; CDC42 GTPase cycle; Cargo recognition for clathrin-mediated endocytosis; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; EPH-Ephrin signaling; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Ephrin signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Frs2-mediated activation; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HIV Infection; Host Interactions of HIV factors; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Integrin cell surface interactions; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; L1CAM interactions; Long-term potentiation; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; Membrane Trafficking; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NOTCH3 Activation and Transmission of Signal to the Nucleus; Nef and signal transduction; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurophilin interactions with VEGF and VEGFR; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; Oxidative Stress Induced Senescence; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Post NMDA receptor activation events; Programmed Cell Death; Prolonged ERK activation events; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases activate PAKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOG GTPase cycle; RHOH GTPase cycle; RHOJ GTPase cycle; RHOQ GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in BCR signaling; Regulation of Apoptosis; Regulation of PAK-2p34 activity by PS-GAP/RHG10; Regulation of activated PAK-2p34 by proteasome mediated degradation; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; Sema3A PAK dependent Axon repulsion; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Hippo; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MAP2K mutants; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PDGFR in disease; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERK5; Signalling to ERKs; Smooth Muscle Contraction; Stimulation of the cell death response by PAK-2p34; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX1; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport"}
{"pert_id":"BRD-K48735772","pert_iname":"PD-158780","canonical_smiles":"CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1","inchi_key":"KFHMLBXBRCITHF-UHFFFAOYSA-N","target":"EGFR","MOA":"EGFR inhibitor","is_touchstone":1,"pubchem_cid":"4707","chembl_id":"CHEMBL53753","molregno":80973,"PubChem_ID":4707,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PD-158780","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K08799216","pert_iname":"pelitinib","canonical_smiles":"CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C","inchi_key":"WVUNYSQLFKLYNI-AATRIKPKSA-N","target":"EGFR","MOA":"EGFR inhibitor","is_touchstone":0,"pubchem_cid":"6445562","chembl_id":"CHEMBL607707","molregno":604615,"PubChem_ID":6445562,"DrugBank_ID":"DB05524","pref_name":"PELITINIB","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2000,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Epidermal growth factor receptor erbB1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Irreversible inhibitor","NameAliasMer":"pelitinib","mergeMOA":"EGFR inhibitor; Epidermal growth factor receptor erbB1 inhibitor","t_gn_sym":"EGF; EGFR","mergeTargets":"EGFR; EGF","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Hemostasis; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Platelet activation, signaling and aggregation; Platelet degranulation; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Response to elevated platelet cytosolic Ca2+; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K21853356","pert_iname":"RG-14620","canonical_smiles":"Clc1cc(Cl)cc(/C=C(C#N)/c2cccnc2)c1","inchi_key":"TYXIVBJQPBWBHO-UUILKARUSA-N","target":"EGFR","MOA":"EGFR inhibitor","is_touchstone":1,"pubchem_cid":"5926218","chembl_id":"CHEMBL1555142","molregno":979026,"PubChem_ID":5926218,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RG-14620","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K33610132","pert_iname":"rociletinib","canonical_smiles":"COc1cc(ccc1Nc1ncc(c(Nc2cccc(NC(=O)C=C)c2)n1)C(F)(F)F)N1CCN(CC1)C(C)=O","inchi_key":"HUFOZJXAKZVRNJ-UHFFFAOYSA-N","target":"EGFR","MOA":"EGFR inhibitor","NameAliasMer":"rociletinib","mergeMOA":"EGFR inhibitor","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K80343549","pert_iname":"TAK-285","canonical_smiles":"CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12","inchi_key":"ZYQXEVJIFYIBHZ-UHFFFAOYSA-N","target":"ERBB2","MOA":"EGFR inhibitor","NameAliasMer":"TAK-285","mergeMOA":"EGFR inhibitor","t_gn_sym":"ERBB2","mergeTargets":"ERBB2","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K08132273","pert_iname":"tyrphostin","canonical_smiles":"COc1cc(C=C(C#N)C(=O)N)cc(CSc2nc3ccccc3s2)c1O","inchi_key":"KXDONFLNGBQLTN-UHFFFAOYSA-N","target":"ERBB2","MOA":"EGFR inhibitor","is_touchstone":1,"pubchem_cid":"91827739","NameAliasMer":"tyrphostin","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"ERBB2","mergeTargets":"ERBB2","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K77625799","pert_iname":"vandetanib","canonical_smiles":"COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1","inchi_key":"UHTHHESEBZOYNR-UHFFFAOYSA-N","target":"EGFR; FLT1; FLT4; KDR; PTK6; RET; TEK","MOA":"EGFR inhibitor; VEGFR inhibitor; RET tyrosine kinase inhibitor","NameAliasMer":"vandetanib","mergeMOA":"EGFR inhibitor; VEGFR inhibitor; RET tyrosine kinase inhibitor","t_gn_sym":"ABL2; BLK; BTK; DDR1; EGFR; EPHA1; EPHA2; EPHA6; EPHA8; EPHB1; EPHB2; EPHB4; EPHB6; FGR; FLT4; GAK; HCK; IRAK4; MAP2K5; PDGFRA; PTK6; RET; RIPK2; SIK2; STK10; STK35; TEK; TYRO3; VEGFA; YES1","mergeTargets":"EGFR; FLT1; FLT4; KDR; PTK6; RET; TEK; ABL2; BLK; BTK; DDR1; EPHA1; EPHA2; EPHA6; EPHA8; EPHB1; EPHB2; EPHB4; EPHB6; FGR; GAK; HCK; IRAK4; MAP2K5; PDGFRA; RIPK2; SIK2; STK10; STK35; TYRO3; VEGFA; YES1","Ntar":32,"isLAD":false,"Target_pathway":"Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Axon guidance; CD28 co-stimulation; CTLA4 inhibitory signaling; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cellular response to chemical stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DAP12 interactions; DAP12 signaling; Death Receptor Signalling; Deubiquitination; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downstream TCR signaling; Downstream signal transduction; Drug resistance of PDGFR mutants; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ER-Phagosome pathway; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Ephrin signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated Ca+2 mobilization; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (q) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; G1 Phase; G1/S Transition; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Associated Vesicle Biogenesis; HCMV Early Events; HCMV Infection; HIV Infection; Hemostasis; Host Interactions of HIV factors; IRAK4 deficiency (TLR2/4); IRAK4 deficiency (TLR5); Imatinib-resistant PDGFR mutants; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Integrin cell surface interactions; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; MAP kinase activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism of proteins; Mitotic G1 phase and G1/S transition; MyD88 cascade initiated on plasma membrane; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NOD1/2 Signaling Pathway; NOTCH3 Activation and Transmission of Signal to the Nucleus; NOTCH4 Intracellular Domain Regulates Transcription; Nef and signal transduction; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Ovarian tumor domain proteases; PDGFR mutants bind TKIs; PECAM1 interactions; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTK6 Activates STAT3; PTK6 Down-Regulation; PTK6 Expression; PTK6 Regulates Cell Cycle; PTK6 Regulates Proteins Involved in RNA Processing; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; PTK6 promotes HIF1A stabilization; Parasite infection; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Potential therapeutics for SARS; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOG GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; RUNX1 regulates transcription of genes involved in BCR signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; Regulation of actin dynamics for phagocytic cup formation; Regulation of gene expression by Hypoxia-inducible Factor; Regulation of signaling by CBL; Response to elevated platelet cytosolic Ca2+; Role of ABL in ROBO-SLIT signaling; S Phase; SARS-CoV Infections; SCF(Skp2)-mediated degradation of p27/p21; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signalling to ERK5; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant PDGFR mutants; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Tie2 Signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of pluripotent stem cells; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; activated TAK1 mediates p38 MAPK activation; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K73293050","pert_iname":"WZ-3146","canonical_smiles":"CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)cc1","inchi_key":"APHGZZPEOCCYNO-UHFFFAOYSA-N","target":"EGFR","MOA":"EGFR inhibitor","is_touchstone":1,"pubchem_cid":"44607360","chembl_id":"CHEMBL1643976","molregno":1058718,"PubChem_ID":44607360,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WZ-3146","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K72420232","pert_iname":"WZ-4002","canonical_smiles":"COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1","inchi_key":"ITTRLTNMFYIYPA-UHFFFAOYSA-N","target":"EGFR; ERBB2","MOA":"EGFR inhibitor","is_touchstone":1,"pubchem_cid":"44607530","chembl_id":"CHEMBL1229592","molregno":691942,"PubChem_ID":44607530,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WZ-4002","MOAclue":"EGFR inhibitor","mergeMOA":"EGFR inhibitor","t_gn_sym":"EGFR; ERBB2","mergeTargets":"EGFR; ERBB2","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K37865504","pert_iname":"LY-2183240","canonical_smiles":"CN(C)C(=O)n1nnnc1Cc1ccc(cc1)-c1ccccc1","inchi_key":"GZNIYOXWFCDBBJ-UHFFFAOYSA-N","target":"FAAH","MOA":"FAAH inhibitor; FAAH reuptake inhibitor","is_touchstone":1,"pubchem_cid":"11507802","chembl_id":"CHEMBL509860","molregno":447268,"PubChem_ID":11507802,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LY-2183240","MOAclue":"FAAH inhibitor","mergeMOA":"FAAH inhibitor; FAAH reuptake inhibitor","t_gn_sym":"FAAH","mergeTargets":"FAAH","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Fatty acid metabolism; Metabolism; Metabolism of lipids"}
{"pert_id":"BRD-K55462201","pert_iname":"AM-404","canonical_smiles":"CCCCCC=C/CC=C/CC=C/CC=C/CCCC(=O)Nc1ccc(O)cc1","inchi_key":"IJBZOOZRAXHERC-DOFZRALJSA-N","target":"TRPV1","MOA":"FAAH inhibitor; TRPV antagonist; Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"6604822","chembl_id":"CHEMBL39878","molregno":55384,"PubChem_ID":6604822,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AM-404","MOAclue":"Cyclooxygenase inhibitor; FAAH inhibitor; TRPV antagonist","mergeMOA":"FAAH inhibitor; TRPV antagonist; Cyclooxygenase inhibitor","t_gn_sym":"CNR1; CNR2; FAAH; TRPV1","mergeTargets":"TRPV1; CNR1; CNR2; FAAH","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Class A/1 (Rhodopsin-like receptors); Fatty acid metabolism; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Ion channel transport; Metabolism; Metabolism of lipids; Signal Transduction; Signaling by GPCR; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K21667562","pert_iname":"AM-404","canonical_smiles":"CCCCCC=CCC=CCC=CCC=CCCCC(=O)Nc1ccc(O)cc1","inchi_key":"IJBZOOZRAXHERC-UHFFFAOYSA-N","target":"TRPV1","MOA":"FAAH inhibitor; TRPV antagonist; Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"6604822","chembl_id":"CHEMBL39878","molregno":55384,"PubChem_ID":6604822,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AM-404","MOAclue":"Cyclooxygenase inhibitor; FAAH inhibitor; TRPV antagonist","mergeMOA":"FAAH inhibitor; TRPV antagonist; Cyclooxygenase inhibitor","t_gn_sym":"CNR1; CNR2; FAAH; TRPV1","mergeTargets":"TRPV1; CNR1; CNR2; FAAH","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Class A/1 (Rhodopsin-like receptors); Fatty acid metabolism; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Ion channel transport; Metabolism; Metabolism of lipids; Signal Transduction; Signaling by GPCR; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K47376733","pert_iname":"JNJ-1661010","canonical_smiles":"O=C(Nc1ccccc1)N1CCN(CC1)c1nc(ns1)-c1ccccc1","inchi_key":"BHBOSTKQCZEAJM-UHFFFAOYSA-N","target":"FAAH","MOA":"FAAH inhibitor","NameAliasMer":"JNJ-1661010","mergeMOA":"FAAH inhibitor","mergeTargets":"FAAH","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Fatty acid metabolism; Metabolism; Metabolism of lipids"}
{"pert_id":"BRD-K86816506","pert_iname":"PF-04457845","canonical_smiles":"FC(F)(F)c1ccc(Oc2cccc(C=C3CCN(CC3)C(=O)Nc3cccnn3)c2)nc1","inchi_key":"BATCTBJIJJEPHM-UHFFFAOYSA-N","target":"FAAH","MOA":"FAAH inhibitor","NameAliasMer":"PF-04457845","mergeMOA":"FAAH inhibitor","mergeTargets":"FAAH","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Fatty acid metabolism; Metabolism; Metabolism of lipids"}
{"pert_id":"BRD-K68997413","pert_iname":"PF-3845","canonical_smiles":"FC(F)(F)c1ccc(Oc2cccc(CC3CCN(CC3)C(=O)Nc3cccnc3)c2)nc1","inchi_key":"NBOJHRYUGLRASX-UHFFFAOYSA-N","target":"FAAH","MOA":"FAAH inhibitor","is_touchstone":1,"pubchem_cid":"25154867","chembl_id":"CHEMBL1651524","molregno":1063948,"PubChem_ID":25154867,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PF-3845","MOAclue":"FAAH inhibitor","mergeMOA":"FAAH inhibitor","t_gn_sym":"FAAH","mergeTargets":"FAAH","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Fatty acid metabolism; Metabolism; Metabolism of lipids"}
{"pert_id":"BRD-K83213911","pert_iname":"PF-750","canonical_smiles":"O=C(Nc1ccccc1)N2CCC(Cc3cnc4ccccc4c3)CC2","inchi_key":"BIODYGOZWZNCAG-UHFFFAOYSA-N","target":"FAAH","MOA":"FAAH inhibitor","NameAliasMer":"PF-750","mergeMOA":"FAAH inhibitor","mergeTargets":"FAAH","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Fatty acid metabolism; Metabolism; Metabolism of lipids"}
{"pert_id":"BRD-K28428262","pert_iname":"brivanib","canonical_smiles":"C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C","inchi_key":"WCWUXEGQKLTGDX-LLVKDONJSA-N","target":"FGFR1; FLT1; KDR","MOA":"FGFR inhibitor; VEGFR inhibitor","is_touchstone":0,"pubchem_cid":"11451527","chembl_id":"CHEMBL2135161","molregno":1407112,"PubChem_ID":11451527,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"brivanib","MOAclue":"FGFR inhibitor; VEGFR inhibitor","mergeMOA":"FGFR inhibitor; VEGFR inhibitor","t_gn_sym":"CYP3A4; FGFR2; FGFR3; FLT1; FLT4; KCNH2; KDR; PDGFRA; STK35","mergeTargets":"FGFR1; FLT1; KDR; CYP3A4; FGFR2; FGFR3; FLT4; KCNH2; PDGFRA; STK35","Ntar":10,"isLAD":false,"Target_pathway":"Activated point mutants of FGFR2; Aflatoxin activation and detoxification; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cardiac conduction; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Drug resistance of PDGFR mutants; Extracellular matrix organization; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3b ligand binding and activation; FGFR3c ligand binding and activation; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant PDGFR mutants; Insulin receptor signalling cascade; Integrin cell surface interactions; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of lipids; Muscle contraction; NCAM signaling for neurite out-growth; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurophilin interactions with VEGF and VEGFR; PDGFR mutants bind TKIs; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Potassium Channels; RAF/MAP kinase cascade; Regorafenib-resistant PDGFR mutants; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; Signal Transduction; Signal transduction by L1; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by Insulin receptor; Signaling by NOTCH; Signaling by NOTCH4; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by plasma membrane FGFR1 fusions; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant PDGFR mutants; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Voltage gated Potassium channels; Xenobiotics; t(4;14) translocations of FGFR3"}
{"pert_id":"BRD-A21584801","pert_iname":"brivanib","canonical_smiles":"CC(O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C","inchi_key":"WCWUXEGQKLTGDX-UHFFFAOYSA-N","target":"FGFR1; FLT1; KDR","MOA":"FGFR inhibitor; VEGFR inhibitor","is_touchstone":0,"pubchem_cid":"11451527","chembl_id":"CHEMBL2135161","molregno":1407112,"PubChem_ID":11451527,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"brivanib","MOAclue":"FGFR inhibitor; VEGFR inhibitor","mergeMOA":"FGFR inhibitor; VEGFR inhibitor","t_gn_sym":"CYP3A4; FGFR2; FGFR3; FLT1; FLT4; KCNH2; KDR; PDGFRA; STK35","mergeTargets":"FGFR1; FLT1; KDR; CYP3A4; FGFR2; FGFR3; FLT4; KCNH2; PDGFRA; STK35","Ntar":10,"isLAD":false,"Target_pathway":"Activated point mutants of FGFR2; Aflatoxin activation and detoxification; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cardiac conduction; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Drug resistance of PDGFR mutants; Extracellular matrix organization; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3b ligand binding and activation; FGFR3c ligand binding and activation; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant PDGFR mutants; Insulin receptor signalling cascade; Integrin cell surface interactions; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of lipids; Muscle contraction; NCAM signaling for neurite out-growth; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurophilin interactions with VEGF and VEGFR; PDGFR mutants bind TKIs; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Potassium Channels; RAF/MAP kinase cascade; Regorafenib-resistant PDGFR mutants; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; Signal Transduction; Signal transduction by L1; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by Insulin receptor; Signaling by NOTCH; Signaling by NOTCH4; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by plasma membrane FGFR1 fusions; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant PDGFR mutants; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Voltage gated Potassium channels; Xenobiotics; t(4;14) translocations of FGFR3"}
{"pert_id":"BRD-K31309378","pert_iname":"lucitanib","canonical_smiles":"CNC(=O)c1cccc2cc(ccc12)Oc1ccnc2cc(OCC3(N)CC3)c(OC)cc12","inchi_key":"CUDVHEFYRIWYQD-UHFFFAOYSA-N","target":"FGFR1; FGFR2; FLT1; FLT4; KDR","MOA":"FGFR inhibitor; VEGFR inhibitor","NameAliasMer":"lucitanib","mergeMOA":"FGFR inhibitor; VEGFR inhibitor","mergeTargets":"FGFR1; FGFR2; FLT1; FLT4; KDR","Ntar":5,"isLAD":false,"Target_pathway":"Activated point mutants of FGFR2; Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Extracellular matrix organization; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Insulin receptor signalling cascade; Integrin cell surface interactions; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; NCAM signaling for neurite out-growth; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; RAF/MAP kinase cascade; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; Signal Transduction; Signal transduction by L1; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by Insulin receptor; Signaling by NOTCH; Signaling by NOTCH4; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by plasma membrane FGFR1 fusions; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K56405753","pert_iname":"MK-2461","canonical_smiles":"CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(cc3c(=O)c2c1)-c1cnn(C)c1","inchi_key":"JGEBLDKNWBUGRZ-HXUWFJFHSA-N","target":"FGFR1; FGFR3; FGFR2; FLT1; FLT3; MET","MOA":"FGFR inhibitor; VEGFR inhibitor","NameAliasMer":"MK-2461","mergeMOA":"FGFR inhibitor; VEGFR inhibitor","mergeTargets":"FGFR1; FGFR3; FGFR2; FLT1; FLT3; MET","Ntar":6,"isLAD":false,"Target_pathway":"Activated point mutants of FGFR2; Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Drug resistance of FLT3 mutants; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3b ligand binding and activation; FGFR3c ligand binding and activation; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; Gene expression (Transcription); Generic Transcription Pathway; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Insulin receptor signalling cascade; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; L1CAM interactions; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; NCAM signaling for neurite out-growth; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FLT3; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by MET; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by plasma membrane FGFR1 fusions; Transcriptional Regulation by MECP2; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; t(4;14) translocations of FGFR3; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K49075727","pert_iname":"nintedanib","canonical_smiles":"COC(=O)c1ccc2c(NC(=O)C2=C(/Nc2ccc(cc2)N(C)C(=O)CN2CCN(C)CC2)c2ccccc2)c1","inchi_key":"XZXHXSATPCNXJR-ZIADKAODSA-N","target":"FGFR1; FGFR3; FLT1; FLT4; KDR; PDGFRA; PDGFRB","MOA":"FGFR inhibitor; PDGFR inhibitor; VEGFR inhibitor","is_touchstone":0,"pubchem_cid":"9809715","NameAliasMer":"nintedanib","mergeMOA":"FGFR inhibitor; PDGFR inhibitor; VEGFR inhibitor","t_gn_sym":"AAK1; ALK; AXL; BMP2K; BMPR2; CDK16; CDK17; CLK1; CLK4; DDR1; DDR2; FER; FGFR2; FGFR3; FLT1; FLT3; FLT4; GRK4; INSR; INSRR; IRAK1; KDR; LCK; LRRK2; LYN; MAP2K1; MAP2K2; MAP2K5; MAP3K19; MAP3K2; MAP3K3; MAP3K7; MAP4K1; MELK; MERTK; MINK1; MST4; NTRK1; NTRK2; NTRK3; NUAK2; PDGFRA; PIP4K2B; PIP5K1A; PLK4; PRKAA1; PRKAA2; PRKG1; PRPF4B; PTK2B; RET; RIOK1; RIOK3; RPS6KA2; RPS6KA3; SLK; SRC; SRPK1; SRPK2; SRPK3; STK10; STK11; STK16; STK3; STK4; TNIK; TTK; TYK2; ULK3; YES1","mergeTargets":"FGFR1; FGFR3; FLT1; FLT4; KDR; PDGFRA; PDGFRB; AAK1; ALK; AXL; BMP2K; BMPR2; CDK16; CDK17; CLK1; CLK4; DDR1; DDR2; FER; FGFR2; FLT3; GRK4; INSR; INSRR; IRAK1; LCK; LRRK2; LYN; MAP2K1; MAP2K2; MAP2K5; MAP3K19; MAP3K2; MAP3K3; MAP3K7; MAP4K1; MELK; MERTK; MINK1; MST4; NTRK1; NTRK2; NTRK3; NUAK2; PIP4K2B; PIP5K1A; PLK4; PRKAA1; PRKAA2; PRKG1; PRPF4B; PTK2B; RET; RIOK1; RIOK3; RPS6KA2; RPS6KA3; SLK; SRC; SRPK1; SRPK2; SRPK3; STK10; STK11; STK16; STK3; STK4; TNIK; TTK; TYK2; ULK3; YES1","Ntar":72,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; ALK mutants bind TKIs; AMPK inhibits chREBP transcriptional activation activity; ARMS-mediated activation; ASP-3026- resistant ALK mutants; AURKA Activation by TPX2; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activated NTRK3 signals through PI3K; Activated NTRK3 signals through PLCG1; Activated NTRK3 signals through RAS; Activated point mutants of FGFR2; Activation of AMPK downstream of NMDARs; Activation of NF-kappaB in B cells; Activation of NMDA receptors and postsynaptic events; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of TRKA receptors; Adaptive Immune System; Alpha-protein kinase 1 signaling pathway; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Autophagy; Axon guidance; BDNF activates NTRK2 (TRKB) signaling; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD22 mediated BCR regulation; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CLEC7A (Dectin-1) signaling; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CTLA4 inhibitory signaling; Ca2+ pathway; Cargo recognition for clathrin-mediated endocytosis; Carnitine metabolism; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Cilium Assembly; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; Death Receptor Signalling; Dectin-2 family; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB4 signaling; Downstream TCR signaling; Downstream signal transduction; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Drug resistance of ALK mutants; Drug resistance of FLT3 mutants; Drug resistance of PDGFR mutants; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERK/MAPK targets; ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Ephrin signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3b ligand binding and activation; FGFR3c ligand binding and activation; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Frs2-mediated activation; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G1 Phase; G2/M Transition; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Growth hormone receptor signaling; HIV Infection; Hedgehog 'on' state; Hemostasis; Host Interactions of HIV factors; IGF1R signaling cascade; IL-6-type cytokine receptor ligand interactions; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IRAK2 mediated activation of TAK1 complex; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRS activation; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant PDGFR mutants; Immune System; Inactivation of CSF3 (G-CSF) signaling; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Insulin receptor recycling; Insulin receptor signalling cascade; Integration of energy metabolism; Integrin cell surface interactions; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-20 family signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KW2449-resistant FLT3 mutants; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Lipophagy; Listeria monocytogenes entry into host cells; Long-term potentiation; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MET activates PTK2 signaling; MET promotes cell motility; MTOR signalling; Macroautophagy; Major pathway of rRNA processing in the nucleolus and cytosol; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitophagy; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Prometaphase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NF-kB is activated and signals survival; NGF-independant TRKA activation; NOD1/2 Signaling Pathway; NOTCH4 Intracellular Domain Regulates Transcription; NTF3 activates NTRK2 (TRKB) signaling; NTF3 activates NTRK3 signaling; NTF4 activates NTRK2 (TRKB) signaling; NTRK2 activates RAC1; NTRK3 as a dependence receptor; NVP-TAE684-resistant ALK mutants; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurophilin interactions with VEGF and VEGFR; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nitric oxide stimulates guanylate cyclase; Non-integrin membrane-ECM interactions; Nuclear Events (kinase and transcription factor activation); Nuclear events stimulated by ALK signaling in cancer; Nuclear signaling by ERBB4; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; Other interleukin signaling; Oxidative Stress Induced Senescence; PD-1 signaling; PDGFR mutants bind TKIs; PECAM1 interactions; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P Regulates TP53 Acetylation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC-gamma1 signalling; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipid metabolism; Phosphorylation of CD3 and TCR zeta chains; Platelet Adhesion to exposed collagen; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Potential therapeutics for SARS; Prolonged ERK activation events; Protein-protein interactions at synapses; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Rap1 signalling; Receptor Mediated Mitophagy; Receptor-type tyrosine-protein phosphatases; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Recycling pathway of L1; Regorafenib-resistant PDGFR mutants; Regulation of IFNA signaling; Regulation of KIT signaling; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Phosphorylation; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Regulation of signaling by CBL; Retrograde neurotrophin signalling; Role of LAT2/NTAL/LAB on calcium mobilization; SARS-CoV Infections; SARS-CoV-2 Infection; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Selective autophagy; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signal amplification; Signal attenuation; Signal regulatory protein family interactions; Signal transduction by L1; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BMP; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FLT3 ITD and TKD mutants; Signaling by GPCR; Signaling by Hedgehog; Signaling by Hippo; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MAP2K mutants; Signaling by MET; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by TGFB family members; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by high-kinase activity BRAF mutants; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by plasma membrane FGFR1 fusions; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERK5; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; Sorafenib-resistant PDGFR mutants; Spry regulation of FGF signaling; Sunitinib-resistant PDGFR mutants; Synthesis of PIPs at the plasma membrane; Synthesis of PIPs in the nucleus; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1,TRAF6-dependent induction of TAK1 complex; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TP53 Regulates Metabolic Genes; TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRKA activation by NGF; The phototransduction cascade; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Ub-specific processing proteases; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; Visual phototransduction; activated TAK1 mediates p38 MAPK activation; alectinib resistant ALK mutants; brigatinib-resistant ALK mutants; cGMP effects; ceritinib-resistant ALK mutants; crenolanib-resistant FLT3 mutants; crizotinib-resistant ALK mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; lorlatinib-resistant ALK mutants; midostaurin-resistant FLT3 mutants; p130Cas linkage to MAPK signaling for integrins; p38MAPK events; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; rRNA processing; rRNA processing in the nucleus and cytosol; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; t(4;14) translocations of FGFR3; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K42728290","pert_iname":"NVP-BGJ398","canonical_smiles":"CCN1CCN(CC1)c1ccc(Nc2cc(ncn2)N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)cc1","inchi_key":"QADPYRIHXKWUSV-UHFFFAOYSA-N","target":"FGFR1; FGFR3; FGFR2; FGFR4","MOA":"FGFR inhibitor","is_touchstone":0,"pubchem_cid":"53235510","chembl_id":"CHEMBL1852688","molregno":1193367,"PubChem_ID":53235510,"DrugBank_ID":"DB11886","pref_name":"INFIGRATINIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2019,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Fibroblast growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"NVP-BGJ398","mergeMOA":"FGFR inhibitor; Fibroblast growth factor receptor inhibitor","t_gn_sym":"FGFR2; FGFR3","mergeTargets":"FGFR1; FGFR3; FGFR2; FGFR4","Ntar":4,"isLAD":false,"Target_pathway":"Activated point mutants of FGFR2; Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3b ligand binding and activation; FGFR3c ligand binding and activation; FGFR4 ligand binding and activation; FGFR4 mutant receptor activation; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Insulin receptor signalling cascade; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; NCAM signaling for neurite out-growth; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipase C-mediated cascade; FGFR4; RAF/MAP kinase cascade; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; Signal Transduction; Signal transduction by L1; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by plasma membrane FGFR1 fusions; betaKlotho-mediated ligand binding; t(4;14) translocations of FGFR3"}
{"pert_id":"BRD-K55966568","pert_iname":"orantinib","canonical_smiles":"Cc1[nH]c(C=C2/C(=O)Nc3ccccc23)c(C)c1CCC(O)=O","inchi_key":"NHFDRBXTEDBWCZ-ZROIWOOFSA-N","target":"FGFR1; FGFR2; KDR; PDGFRA; PDGFRB; AURKA; AURKB","MOA":"FGFR inhibitor; PDGFR inhibitor; VEGFR inhibitor","is_touchstone":0,"pubchem_cid":"5329099","chembl_id":"CHEMBL274654","molregno":12922,"PubChem_ID":5329099,"DrugBank_ID":"DB12072","pref_name":"ORANTINIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Fibroblast growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Ph 3 trial discontinued, compound on hold?","NameAliasMer":"orantinib","MOAclue":"FGFR inhibitor; VEGFR inhibitor; PDGFR receptor inhibitor","mergeMOA":"FGFR inhibitor; PDGFR inhibitor; VEGFR inhibitor; PDGFR receptor inhibitor; Fibroblast growth factor receptor inhibitor","t_gn_sym":"AURKA; AURKB; EGFR; FGFR2; IKBKE; KDR; PDGFRA; PDGFRB; TBK1","mergeTargets":"FGFR1; FGFR2; KDR; PDGFRA; PDGFRB; AURKA; AURKB; EGFR; IKBKE; TBK1","Ntar":10,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activated point mutants of FGFR2; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Drug resistance of PDGFR mutants; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; EML4 and NUDC in mitotic spindle formation; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; G alpha (q) signalling events; G2/M Transition; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; IGF1R signaling cascade; IRF3 mediated activation of type 1 IFN; IRF3-mediated induction of type I IFN; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant PDGFR mutants; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Interaction between PHLDA1 and AURKA; Interleukin-1 family signaling; Interleukin-37 signaling; Intracellular signaling by second messengers; L1CAM interactions; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; MyD88-independent TLR4 cascade; NCAM signaling for neurite out-growth; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of the PI3K/AKT network; Negative regulators of DDX58/IFIH1 signaling; Nervous system development; Neurophilin interactions with VEGF and VEGFR; PDGFR mutants bind TKIs; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Post-translational protein modification; Potential therapeutics for SARS; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Regorafenib-resistant PDGFR mutants; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of innate immune responses to cytosolic DNA; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; STAT6-mediated induction of chemokines; STING mediated induction of host immune responses; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; SUMOylation of immune response proteins; Separation of Sister Chromatids; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by plasma membrane FGFR1 fusions; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TICAM1-dependent activation of IRF3/IRF7; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; ZBP1(DAI) mediated induction of type I IFNs"}
{"pert_id":"BRD-K91696562","pert_iname":"orantinib","canonical_smiles":"Cc1[nH]c(C=C2C(=O)Nc3ccccc23)c(C)c1CCC(O)=O","inchi_key":"NHFDRBXTEDBWCZ-NTEUORMPSA-N","target":"FGFR1; FGFR2; KDR; PDGFRA; PDGFRB; AURKA; AURKB","MOA":"FGFR inhibitor; PDGFR inhibitor; VEGFR inhibitor","is_touchstone":0,"pubchem_cid":"5329099","chembl_id":"CHEMBL274654","molregno":12922,"PubChem_ID":5329099,"DrugBank_ID":"DB12072","pref_name":"ORANTINIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Fibroblast growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Ph 3 trial discontinued, compound on hold?","NameAliasMer":"orantinib","MOAclue":"FGFR inhibitor; VEGFR inhibitor; PDGFR receptor inhibitor","mergeMOA":"FGFR inhibitor; PDGFR inhibitor; VEGFR inhibitor; PDGFR receptor inhibitor; Fibroblast growth factor receptor inhibitor","t_gn_sym":"AURKA; AURKB; EGFR; FGFR2; IKBKE; KDR; PDGFRA; PDGFRB; TBK1","mergeTargets":"FGFR1; FGFR2; KDR; PDGFRA; PDGFRB; AURKA; AURKB; EGFR; IKBKE; TBK1","Ntar":10,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activated point mutants of FGFR2; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Drug resistance of PDGFR mutants; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; EML4 and NUDC in mitotic spindle formation; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; G alpha (q) signalling events; G2/M Transition; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; IGF1R signaling cascade; IRF3 mediated activation of type 1 IFN; IRF3-mediated induction of type I IFN; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant PDGFR mutants; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Interaction between PHLDA1 and AURKA; Interleukin-1 family signaling; Interleukin-37 signaling; Intracellular signaling by second messengers; L1CAM interactions; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; MyD88-independent TLR4 cascade; NCAM signaling for neurite out-growth; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of the PI3K/AKT network; Negative regulators of DDX58/IFIH1 signaling; Nervous system development; Neurophilin interactions with VEGF and VEGFR; PDGFR mutants bind TKIs; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Post-translational protein modification; Potential therapeutics for SARS; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Regorafenib-resistant PDGFR mutants; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of innate immune responses to cytosolic DNA; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; STAT6-mediated induction of chemokines; STING mediated induction of host immune responses; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; SUMOylation of immune response proteins; Separation of Sister Chromatids; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by plasma membrane FGFR1 fusions; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TICAM1-dependent activation of IRF3/IRF7; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; ZBP1(DAI) mediated induction of type I IFNs"}
{"pert_id":"BRD-K97764662","pert_iname":"PD-173074","canonical_smiles":"CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1","inchi_key":"DXCUKNQANPLTEJ-UHFFFAOYSA-N","target":"FGFR1; FGFR3","MOA":"FGFR inhibitor; VEGFR inhibitor","is_touchstone":1,"pubchem_cid":"1401","chembl_id":"CHEMBL189584","molregno":317955,"PubChem_ID":1401,"pref_name":"PD-173074","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PD-173074","MOAclue":"FGFR inhibitor; VEGFR inhibitor","mergeMOA":"FGFR inhibitor; VEGFR inhibitor","t_gn_sym":"FGFR2; FGFR3; FGFR4; FLT1; FLT4; KDR; PDGFRA; PDGFRB","mergeTargets":"FGFR1; FGFR3; FGFR2; FGFR4; FLT1; FLT4; KDR; PDGFRA; PDGFRB","Ntar":9,"isLAD":false,"Target_pathway":"Activated point mutants of FGFR2; Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; Drug resistance of PDGFR mutants; Extracellular matrix organization; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3b ligand binding and activation; FGFR3c ligand binding and activation; FGFR4 ligand binding and activation; FGFR4 mutant receptor activation; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant PDGFR mutants; Insulin receptor signalling cascade; Integrin cell surface interactions; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; NCAM signaling for neurite out-growth; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; PDGFR mutants bind TKIs; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipase C-mediated cascade; FGFR4; RAF/MAP kinase cascade; Regorafenib-resistant PDGFR mutants; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; Signal Transduction; Signal transduction by L1; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by Insulin receptor; Signaling by NOTCH; Signaling by NOTCH4; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by plasma membrane FGFR1 fusions; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant PDGFR mutants; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; betaKlotho-mediated ligand binding; t(4;14) translocations of FGFR3"}
{"pert_id":"BRD-K40738845","pert_iname":"BMS-777607","canonical_smiles":"CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1","inchi_key":"VNBRGSXVFBYQNN-UHFFFAOYSA-N","target":"MERTK; MET; MST1R; AXL; TYRO3","MOA":"FLT3 inhibitor; C-Met inhibitor; AXL kinase inhibitor; Macrophage inhibitor; Tyrosine kinase inhibitor; Hepatocyte growth factor receptor inhibitor","is_touchstone":0,"pubchem_cid":"24794418","chembl_id":"CHEMBL460702","molregno":455596,"PubChem_ID":24794418,"DrugBank_ID":"DB12064","pref_name":"BMS-777607","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Hepatocyte growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Also potent inhibitor of MST1R, AXL and TYRO3.","NameAliasMer":"BMS-777607","mergeMOA":"FLT3 inhibitor; C-Met inhibitor; AXL kinase inhibitor; Macrophage inhibitor; Tyrosine kinase inhibitor; Hepatocyte growth factor receptor inhibitor","mergeTargets":"MERTK; MET; MST1R; AXL; TYRO3","Ntar":5,"isLAD":false,"Target_pathway":"Axon guidance; Cell surface interactions at the vascular wall; Constitutive Signaling by Aberrant PI3K in Cancer; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Intracellular signaling by second messengers; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by MET; Signaling by MST1; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Transcriptional Regulation by MECP2; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K68488863","pert_iname":"ENMD-2076","canonical_smiles":"CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(C=Cc2ccccc2)n1","inchi_key":"BLQYVHBZHAISJM-CMDGGOBGSA-N","target":"FLT3; KDR; PDGFRA; SRC; AURKA","MOA":"FLT3 inhibitor; VEGFR inhibitor; Aurora kinase inhibitor","is_touchstone":1,"pubchem_cid":"16041424","chembl_id":"CHEMBL482968","molregno":520121,"PubChem_ID":16041424,"pref_name":"ENMD-2076","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Fibroblast growth factor receptor 3 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Tartrate salt of ENMD-981693","NameAliasMer":"ENMD-2076","MOAclue":"FLT3 inhibitor; VEGFR inhibitor; Aurora kinase inhibitor","mergeMOA":"FLT3 inhibitor; VEGFR inhibitor; Aurora kinase inhibitor; Fibroblast growth factor receptor 3 inhibitor","t_gn_sym":"AURKA; CSF1R; EPHA1; FGFR2; FGFR3; FLT3; FLT4; KDR; KIT; PDGFRA; PTK2; SRC","mergeTargets":"FLT3; KDR; PDGFRA; SRC; AURKA; CSF1R; EPHA1; FGFR2; FGFR3; FLT4; KIT; PTK2","Ntar":12,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activated point mutants of FGFR2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Autophagy; Axon guidance; C-type lectin receptors (CLRs); CD28 co-stimulation; CLEC7A (Dectin-1) signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DCC mediated attractive signaling; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB4 signaling; Downstream signal transduction; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ESR-mediated signaling; Ephrin signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3b ligand binding and activation; FGFR3c ligand binding and activation; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (s) signalling events; G1 Phase; G2/M Transition; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Integrin signaling; Interaction between PHLDA1 and AURKA; Intracellular signaling by second messengers; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Masitinib-resistant KIT mutants; Membrane Trafficking; Metabolism of proteins; Mitophagy; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; NCAM signaling for neurite out-growth; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurophilin interactions with VEGF and VEGFR; Neurotransmitter receptors and postsynaptic signal transmission; Nilotinib-resistant KIT mutants; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; Other interleukin signaling; PDGFR mutants bind TKIs; PECAM1 interactions; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Post-translational protein modification; Programmed Cell Death; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate WASPs and WAVEs; RHOU GTPase cycle; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Receptor Mediated Mitophagy; Recycling pathway of L1; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of actin dynamics for phagocytic cup formation; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Regulation of mitotic cell cycle; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Selective autophagy; Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FLT3 ITD and TKD mutants; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MET; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR3; Signaling by extracellular domain mutants of KIT; Signaling by high-kinase activity BRAF mutants; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Spry regulation of FGF signaling; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Thrombin signalling through proteinase activated receptors (PARs); Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of pluripotent stem cells; Transmission across Chemical Synapses; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; p130Cas linkage to MAPK signaling for integrins; p38MAPK events; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; t(4;14) translocations of FGFR3; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K16664969","pert_iname":"GTP-14564","canonical_smiles":"c1ccc(cc1)-c1n[nH]c2c1oc1ccccc21","inchi_key":"DZQLVVLATXPWBK-UHFFFAOYSA-N","target":"FLT3","MOA":"FLT3 inhibitor; Tyrosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"3385203","chembl_id":"CHEMBL406375","molregno":430576,"PubChem_ID":3385203,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GTP-14564","MOAclue":"FLT3 inhibitor; Tyrosine kinase inhibitor","mergeMOA":"FLT3 inhibitor; Tyrosine kinase inhibitor","t_gn_sym":"CSF1R; FLT3; KIT; PDGFRB","mergeTargets":"FLT3; CSF1R; KIT; PDGFRB","Ntar":4,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Dasatinib-resistant KIT mutants; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Gene expression (Transcription); Generic Transcription Pathway; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Immune System; Insulin receptor signalling cascade; Intracellular signaling by second messengers; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nilotinib-resistant KIT mutants; Other interleukin signaling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regulation of KIT signaling; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sunitinib-resistant KIT mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional Regulation by VENTX; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K21718444","pert_iname":"KW-2449","canonical_smiles":"O=C(N1CCNCC1)c1ccc(cc1)C=Cc1n[nH]c2ccccc12","inchi_key":"YYLKKYCXAOBSRM-JXMROGBWSA-N","target":"FGFR1; FLT3; ABL1; AURKA","MOA":"FLT3 inhibitor; Abl kinase inhibitor; Aurora kinase inhibitor","NameAliasMer":"KW-2449","mergeMOA":"FLT3 inhibitor; Abl kinase inhibitor; Aurora kinase inhibitor","t_gn_sym":"AAK1; ANKK1; AURKC; BMP2K; CLK1; CLK2; CLK4; DCLK3; GRK4; IRAK1; MAP3K12; MAP3K19; MAP3K2; MAP3K7; MAP4K1; MAP4K2; MAP4K4; MAPK10; MINK1; MYLK2; MYLK3; NUAK2; PIP5K1A; PLK4; RIOK1; RIOK3; RIPK1; SLK; SRPK1; SRPK2; STK10; STK16; STK17A; STK17B; TNIK; ULK1; YES1","mergeTargets":"FGFR1; FLT3; ABL1; AURKA; AAK1; ANKK1; AURKC; BMP2K; CLK1; CLK2; CLK4; DCLK3; GRK4; IRAK1; MAP3K12; MAP3K19; MAP3K2; MAP3K7; MAP4K1; MAP4K2; MAP4K4; MAPK10; MINK1; MYLK2; MYLK3; NUAK2; PIP5K1A; PLK4; RIOK1; RIOK3; RIPK1; SLK; SRPK1; SRPK2; STK10; STK16; STK17A; STK17B; TNIK; ULK1; YES1","Ntar":41,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activation of NF-kappaB in B cells; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Alpha-protein kinase 1 signaling pathway; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Autophagy; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CASP8 activity is inhibited; CD28 co-stimulation; CLEC7A (Dectin-1) signaling; CTLA4 inhibitory signaling; Ca2+ pathway; Cargo recognition for clathrin-mediated endocytosis; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Cilium Assembly; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Death Receptor Signalling; Defective RIPK1-mediated regulated necrosis; Deubiquitination; Developmental Biology; Dimerization of procaspase-8; Disease; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Drug resistance of FLT3 mutants; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; FRS-mediated FGFR1 signaling; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G1 Phase; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; IGF1R signaling cascade; IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IRAK2 mediated activation of TAK1 complex; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interaction between PHLDA1 and AURKA; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KW2449-resistant FLT3 mutants; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; Macroautophagy; Major pathway of rRNA processing in the nucleolus and cytosol; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of lipids; Metabolism of proteins; Microbial modulation of RIPK1-mediated regulated necrosis; Mitophagy; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Prometaphase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NCAM signaling for neurite out-growth; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Negative regulation of FGFR1 signaling; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PECAM1 interactions; PI Metabolism; PI-3K cascade:FGFR1; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Parasite infection; Phospholipase C-mediated cascade: FGFR1; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RIP-mediated NFkB activation via ZBP1; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Rab regulation of trafficking; Receptor Mediated Mitophagy; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation by c-FLIP; Regulation of KIT signaling; Regulation of PLK1 Activity at G2/M Transition; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of actin dynamics for phagocytic cup formation; Regulation of mitotic cell cycle; Regulation of necroptotic cell death; Regulation of signaling by CBL; Role of ABL in ROBO-SLIT signaling; SARS-CoV Infections; SARS-CoV-2 Infection; SHC-mediated cascade:FGFR1; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Selective autophagy; Sensory Perception; Signal Transduction; Signal transduction by L1; Signaling by ERBB2; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by WNT; Signaling by activated point mutants of FGFR1; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by plasma membrane FGFR1 fusions; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TBC/RABGAPs; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TICAM1,TRAF6-dependent induction of TAK1 complex; TLR3-mediated TICAM1-dependent programmed cell death; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; The phototransduction cascade; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Ub-specific processing proteases; Vesicle-mediated transport; Visual phototransduction; ZBP1(DAI) mediated induction of type I IFNs; activated TAK1 mediates p38 MAPK activation; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; rRNA processing; rRNA processing in the nucleus and cytosol; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K44227013","pert_iname":"ponatinib","canonical_smiles":"CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1","inchi_key":"PHXJVRSECIGDHY-UHFFFAOYSA-N","target":"FGFR1; FGFR3; FGFR2; FGFR4; FLT3; ABL1; KIT; RET; BCR; TEK","MOA":"FLT3 inhibitor; PDGFR inhibitor; Abl kinase inhibitor","is_touchstone":0,"pubchem_cid":"24826799","chembl_id":"CHEMBL1171837","molregno":649637,"PubChem_ID":24826799,"DrugBank_ID":"DB08901","pref_name":"PONATINIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2012,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2010,"availability_type":1,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"NameAliasMer":"ponatinib","mergeMOA":"FLT3 inhibitor; PDGFR inhibitor; Abl kinase inhibitor","t_gn_sym":"ABL1; ABL2; BCR; DDR1; FGFR2; FGFR3; FGFR4; FLT3; KDR; KIT; LCK; LYN; PDGFRA; RET; RIPK2; SRC; TEK; YES1","mergeTargets":"FGFR1; FGFR3; FGFR2; FGFR4; FLT3; ABL1; KIT; RET; BCR; TEK; ABL2; DDR1; KDR; LCK; LYN; PDGFRA; RIPK2; SRC; YES1","Ntar":19,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activated point mutants of FGFR2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Autophagy; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD22 mediated BCR regulation; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CDC42 GTPase cycle; CLEC7A (Dectin-1) signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Dasatinib-resistant KIT mutants; Death Receptor Signalling; Dectin-2 family; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB4 signaling; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ESR-mediated signaling; Ephrin signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Erythropoietin activates Phospholipase C gamma (PLCG); Erythropoietin activates RAS; Erythropoietin activates STAT5; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated Ca+2 mobilization; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3b ligand binding and activation; FGFR3c ligand binding and activation; FGFR4 ligand binding and activation; FGFR4 mutant receptor activation; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (s) signalling events; G1 Phase; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gap junction trafficking and regulation; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Growth hormone receptor signaling; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); HIV Infection; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Integrin signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; Macroautophagy; Masitinib-resistant KIT mutants; Membrane Trafficking; Metabolism of proteins; Mitophagy; Mitotic G1 phase and G1/S transition; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NCAM signaling for neurite out-growth; NOD1/2 Signaling Pathway; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurophilin interactions with VEGF and VEGFR; Neurotransmitter receptors and postsynaptic signal transmission; Nilotinib-resistant KIT mutants; Non-integrin membrane-ECM interactions; Nuclear signaling by ERBB4; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Ovarian tumor domain proteases; PD-1 signaling; PDGFR mutants bind TKIs; PECAM1 interactions; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipase C-mediated cascade; FGFR4; Phosphorylation of CD3 and TCR zeta chains; Platelet Adhesion to exposed collagen; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Post-translational protein modification; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Receptor Mediated Mitophagy; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling pathway of L1; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of actin dynamics for phagocytic cup formation; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Regulation of signaling by CBL; Role of ABL in ROBO-SLIT signaling; Role of LAT2/NTAL/LAB on calcium mobilization; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Selective autophagy; Signal Transduction; Signal amplification; Signal regulatory protein family interactions; Signal transduction by L1; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by cytosolic FGFR1 fusion mutants; Signaling by extracellular domain mutants of KIT; Signaling by high-kinase activity BRAF mutants; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by plasma membrane FGFR1 fusions; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Spry regulation of FGF signaling; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Tie2 Signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; activated TAK1 mediates p38 MAPK activation; betaKlotho-mediated ligand binding; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; p130Cas linkage to MAPK signaling for integrins; p38MAPK events; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; t(4;14) translocations of FGFR3; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K93918653","pert_iname":"quizartinib","canonical_smiles":"CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1","inchi_key":"CVWXJKQAOSCOAB-UHFFFAOYSA-N","target":"CSF1R; FLT3; KIT; RET","MOA":"FLT3 inhibitor","is_touchstone":1,"pubchem_cid":"24889392","chembl_id":"CHEMBL576982","molregno":573133,"PubChem_ID":24889392,"DrugBank_ID":"DB12874","pref_name":"QUIZARTINIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2010,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Macrophage colony stimulating factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"quizartinib","MOAclue":"FLT3 inhibitor","mergeMOA":"FLT3 inhibitor; Macrophage colony stimulating factor receptor inhibitor","t_gn_sym":"CSF1R; DDR1; FLT3; FLT4; KIT; PDGFRA; PDGFRB; RET","mergeTargets":"CSF1R; FLT3; KIT; RET; DDR1; FLT4; PDGFRA; PDGFRB","Ntar":8,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; Extracellular matrix organization; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Gene expression (Transcription); Generic Transcription Pathway; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Insulin receptor signalling cascade; Intracellular signaling by second messengers; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Nilotinib-resistant KIT mutants; Non-integrin membrane-ECM interactions; Other interleukin signaling; PDGFR mutants bind TKIs; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RET signaling; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH4; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional Regulation by VENTX; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K81376179","pert_iname":"TCS-359","canonical_smiles":"COc1ccc(cc1OC)C(=O)Nc1sc2CCCCc2c1C(N)=O","inchi_key":"FSPQCTGGIANIJZ-UHFFFAOYSA-N","target":"FLT3","MOA":"FLT3 inhibitor","is_touchstone":1,"pubchem_cid":"1048845","chembl_id":"CHEMBL210833","molregno":349543,"PubChem_ID":1048845,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TCS-359","MOAclue":"FLT3 inhibitor","mergeMOA":"FLT3 inhibitor","t_gn_sym":"FLT3","mergeTargets":"FLT3","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of FLT3 mutants; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Insulin receptor signalling cascade; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K26674531","pert_iname":"GR-235","canonical_smiles":"CC=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"WDXRGPWQVHZTQJ-OSJVMJFVSA-N","target":"NR1H4","MOA":"FXR antagonist; Estrogen receptor agonist; Progesterone receptor agonist","is_touchstone":1,"pubchem_cid":"6450278","chembl_id":"CHEMBL410683","molregno":439461,"PubChem_ID":6450278,"pref_name":"GUGGULSTERONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GR-235","MOAclue":"Estrogen receptor agonist; FXR antagonist; Progesterone receptor agonist","mergeMOA":"FXR antagonist; Estrogen receptor agonist; Progesterone receptor agonist","t_gn_sym":"ESR1; IKBKB; NR1H4; NR1I2; PGR","mergeTargets":"NR1H4; ESR1; IKBKB; NR1I2; PGR","Ntar":5,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; Bile acid and bile salt metabolism; Biological oxidations; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Cellular responses to stimuli; Cellular responses to stress; Class I MHC mediated antigen processing & presentation; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Deubiquitination; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Recycling of bile acids and salts; Regulation of RUNX2 expression and activity; Regulation of TNFR1 signaling; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by the B Cell Receptor (BCR); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K57139258","pert_iname":"z-guggulsterone","canonical_smiles":"CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"WDXRGPWQVHZTQJ-AUKWTSKRSA-N","target":"NR1H4","MOA":"FXR antagonist; Progesterone receptor agonist","is_touchstone":0,"pubchem_cid":"6439929","chembl_id":"CHEMBL402063","molregno":419995,"PubChem_ID":6439929,"pref_name":"E-GUGGULSTERONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"z-guggulsterone","mergeMOA":"FXR antagonist; Progesterone receptor agonist","mergeTargets":"NR1H4","Ntar":1,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Biological oxidations; Cytochrome P450 - arranged by substrate type; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}
{"pert_id":"BRD-K66898851","pert_iname":"sanguinarium-chloride","canonical_smiles":"C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12","inchi_key":"INVGWHRKADIJHF-UHFFFAOYSA-N","target":"CASP3","MOA":"FtsZ inhibitor; Caspase activator; Apoptosis stimulant; Acetylcholinesterase inhibitor; Rho associated kinase inhibitor","NameAliasMer":"sanguinarium-chloride","mergeMOA":"FtsZ inhibitor; Caspase activator; Apoptosis stimulant; Acetylcholinesterase inhibitor; Rho associated kinase inhibitor","mergeTargets":"CASP3","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Degradation of the extracellular matrix; Extracellular matrix organization; Immune System; Intrinsic Pathway for Apoptosis; NADE modulates death signalling; Other interleukin signaling; Programmed Cell Death; Pyroptosis; Regulated Necrosis; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Stimulation of the cell death response by PAK-2p34; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K64451768","pert_iname":"GANT-58","canonical_smiles":"c1cc(ccn1)-c1sc(c(c1-c1ccncc1)-c1ccncc1)-c1ccncc1","inchi_key":"USWLOKMMUTWFMD-UHFFFAOYSA-N","target":"GLI1","MOA":"GLI antagonist","is_touchstone":1,"pubchem_cid":"253078","chembl_id":"CHEMBL472994","molregno":459217,"PubChem_ID":253078,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GANT-58","MOAclue":"GLI antagonist","mergeMOA":"GLI antagonist","t_gn_sym":"DHH; GLI1; IHH","mergeTargets":"GLI1; DHH; IHH","Ntar":3,"isLAD":false,"Target_pathway":"Activation of SMO; Class B/2 (Secretin family receptors); Degradation of GLI1 by the proteasome; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; GLI proteins bind promoters of Hh responsive genes to promote transcription; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HHAT G278V doesn't palmitoylate Hh-Np; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hh mutants abrogate ligand secretion; Ligand-receptor interactions; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; Release of Hh-Np from the secreting cell; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transcriptional regulation by RUNX2; Transcriptional regulation of testis differentiation"}
{"pert_id":"BRD-K09485525","pert_iname":"GANT-61","canonical_smiles":"CN(C)c1ccccc1CN1CCCN(Cc2ccccc2N(C)C)C1c1ccncc1","inchi_key":"KVQOGDQTWWCZFX-UHFFFAOYSA-N","target":"GLI1; GLI2","MOA":"GLI antagonist","is_touchstone":1,"pubchem_cid":"421610","chembl_id":"CHEMBL471728","molregno":460159,"PubChem_ID":421610,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GANT-61","MOAclue":"GLI antagonist","mergeMOA":"GLI antagonist","t_gn_sym":"DHH; IHH","mergeTargets":"GLI1; GLI2; DHH; IHH","Ntar":4,"isLAD":false,"Target_pathway":"Activation of SMO; Class B/2 (Secretin family receptors); Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; GLI proteins bind promoters of Hh responsive genes to promote transcription; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HHAT G278V doesn't palmitoylate Hh-Np; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hh mutants abrogate ligand secretion; Ligand-receptor interactions; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; Release of Hh-Np from the secreting cell; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transcriptional regulation by RUNX2; Transcriptional regulation of testis differentiation"}
{"pert_id":"BRD-K82928847","pert_iname":"ACY-1215","canonical_smiles":"ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1","inchi_key":"QGZYDVAGYRLSKP-UHFFFAOYSA-N","target":"HDAC6","MOA":"HDAC inhibitor","NameAliasMer":"ACY-1215","mergeMOA":"HDAC inhibitor","mergeTargets":"HDAC6","Ntar":1,"isLAD":false,"Target_pathway":"Aggrephagy; Autophagy; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; HSF1 activation; Late endosomal microautophagy; Macroautophagy; NOTCH1 Intracellular Domain Regulates Transcription; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Selective autophagy; Signal Transduction; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K64606589","pert_iname":"apicidin","canonical_smiles":"CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]4CCCCN4C1=O","inchi_key":"JWOGUUIOCYMBPV-VWIQTCEGSA-N","target":"HDAC6; HDAC5; HDAC1; HDAC2; HDAC7; HDAC8; HDAC11; HDAC10; HDAC3; HDAC9; HDAC4","MOA":"HDAC inhibitor","is_touchstone":0,"pubchem_cid":"467801","NameAliasMer":"apicidin","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC1; HDAC10; HDAC11; HDAC2; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9","mergeTargets":"HDAC6; HDAC5; HDAC1; HDAC2; HDAC7; HDAC8; HDAC11; HDAC10; HDAC3; HDAC9; HDAC4","Ntar":11,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aggrephagy; Association of TriC/CCT with target proteins during biosynthesis; Autophagy; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HSF1 activation; Heme signaling; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Late endosomal microautophagy; Loss of MECP2 binding ability to 5mC-DNA; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; M Phase; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Protein folding; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; RUNX2 regulates osteoblast differentiation; RUNX3 regulates p14-ARF; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of lipid metabolism by PPARalpha; Repression of WNT target genes; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Selective autophagy; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-A63989068","pert_iname":"apicidin","canonical_smiles":"CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O","inchi_key":"JWOGUUIOCYMBPV-LQJYRIKDSA-N","target":"HDAC6; HDAC5; HDAC1; HDAC2; HDAC7; HDAC8; HDAC11; HDAC10; HDAC3; HDAC9; HDAC4","MOA":"HDAC inhibitor","is_touchstone":0,"pubchem_cid":"467801","NameAliasMer":"apicidin","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC1; HDAC10; HDAC11; HDAC2; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9","mergeTargets":"HDAC6; HDAC5; HDAC1; HDAC2; HDAC7; HDAC8; HDAC11; HDAC10; HDAC3; HDAC9; HDAC4","Ntar":11,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aggrephagy; Association of TriC/CCT with target proteins during biosynthesis; Autophagy; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HSF1 activation; Heme signaling; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Late endosomal microautophagy; Loss of MECP2 binding ability to 5mC-DNA; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; M Phase; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Protein folding; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; RUNX2 regulates osteoblast differentiation; RUNX3 regulates p14-ARF; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of lipid metabolism by PPARalpha; Repression of WNT target genes; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Selective autophagy; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K17743125","pert_iname":"belinostat","canonical_smiles":"ONC(=O)C=Cc1cccc(c1)S(=O)(=O)Nc1ccccc1","inchi_key":"NCNRHFGMJRPRSK-MDZDMXLPSA-N","target":"HDAC6; HDAC5; HDAC1; HDAC2; HDAC7; HDAC8; HDAC3; HDAC9; HDAC4","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"6918638","chembl_id":"CHEMBL408513","molregno":435188,"PubChem_ID":6918638,"DrugBank_ID":"DB05015","pref_name":"BELINOSTAT","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2014,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2006,"availability_type":1,"usan_stem":"-stat","usan_stem_definition":"enzyme inhibitors: inhibitors of histone deacetylase","withdrawn_flag":0,"mechanism_of_action":"Histone deacetylase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"belinostat","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor; Histone deacetylase inhibitor","t_gn_sym":"HDAC1; HDAC10; HDAC11; HDAC2; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9","mergeTargets":"HDAC6; HDAC5; HDAC1; HDAC2; HDAC7; HDAC8; HDAC3; HDAC9; HDAC4; HDAC10; HDAC11","Ntar":11,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aggrephagy; Association of TriC/CCT with target proteins during biosynthesis; Autophagy; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HSF1 activation; Heme signaling; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Late endosomal microautophagy; Loss of MECP2 binding ability to 5mC-DNA; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; M Phase; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Protein folding; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; RUNX2 regulates osteoblast differentiation; RUNX3 regulates p14-ARF; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of lipid metabolism by PPARalpha; Repression of WNT target genes; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Selective autophagy; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K56957086","pert_iname":"dacinostat","canonical_smiles":"OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(C=CC(=O)NO)cc1","inchi_key":"BWDQBBCUWLSASG-MDZDMXLPSA-N","target":"HDAC1","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"6445533","chembl_id":"CHEMBL356066","molregno":234707,"PubChem_ID":6445533,"pref_name":"DACINOSTAT","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-stat","usan_stem_definition":"enzyme inhibitors: inhibitors of histone deacetylase","withdrawn_flag":0,"NameAliasMer":"dacinostat","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC1; HDAC2; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9","mergeTargets":"HDAC1; HDAC2; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9","Ntar":9,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aggrephagy; Association of TriC/CCT with target proteins during biosynthesis; Autophagy; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HSF1 activation; Heme signaling; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Late endosomal microautophagy; Loss of MECP2 binding ability to 5mC-DNA; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; M Phase; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Protein folding; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; RUNX2 regulates osteoblast differentiation; RUNX3 regulates p14-ARF; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of lipid metabolism by PPARalpha; Repression of WNT target genes; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Selective autophagy; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K11558771","pert_iname":"droxinostat","canonical_smiles":"Cc1cc(Cl)ccc1OCCCC(=O)NO","inchi_key":"JHSXDAWGLCZYSM-UHFFFAOYSA-N","target":"HDAC6; HDAC8","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"568416","chembl_id":"CHEMBL1526649","molregno":950533,"PubChem_ID":568416,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"droxinostat","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC6; HDAC8","mergeTargets":"HDAC6; HDAC8","Ntar":2,"isLAD":false,"Target_pathway":"Aggrephagy; Autophagy; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; HSF1 activation; Late endosomal microautophagy; M Phase; Macroautophagy; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NOTCH1 Intracellular Domain Regulates Transcription; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Resolution of Sister Chromatid Cohesion; Selective autophagy; Separation of Sister Chromatids; Signal Transduction; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K77908580","pert_iname":"entinostat","canonical_smiles":"Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1","inchi_key":"INVTYAOGFAGBOE-UHFFFAOYSA-N","target":"HDAC1","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"4261","chembl_id":"CHEMBL27759","molregno":36237,"PubChem_ID":4261,"DrugBank_ID":"DB11841","pref_name":"ENTINOSTAT","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2008,"usan_stem":"-stat","usan_stem_definition":"enzyme inhibitors: inhibitors of histone deacetylase","withdrawn_flag":0,"mechanism_of_action":"Histone deacetylase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"entinostat","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor; Histone deacetylase inhibitor","t_gn_sym":"HDAC1; HDAC2; HDAC3; HDAC9","mergeTargets":"HDAC1; HDAC2; HDAC3; HDAC9","Ntar":4,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Association of TriC/CCT with target proteins during biosynthesis; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; Heme signaling; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Protein folding; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of lipid metabolism by PPARalpha; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K13810148","pert_iname":"givinostat","canonical_smiles":"CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1","inchi_key":"YALNUENQHAQXEA-UHFFFAOYSA-N","target":"HDAC2","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"9804992","chembl_id":"CHEMBL1213492","molregno":685336,"PubChem_ID":9804992,"DrugBank_ID":"DB12645","pref_name":"GIVINOSTAT","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-stat; -vin-","usan_stem_definition":"enzyme inhibitors: inhibitors of histone deacetylase; vinca alkaloids","withdrawn_flag":0,"NameAliasMer":"givinostat","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC1; HDAC2; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9; IL1B; IL1R2; IL6R; TNF","mergeTargets":"HDAC2; HDAC1; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9; IL1B; IL1R2; IL6R; TNF","Ntar":13,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aggrephagy; Association of TriC/CCT with target proteins during biosynthesis; Autophagy; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell Cycle; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HSF1 activation; Heme signaling; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; Late endosomal microautophagy; Leishmania infection; Loss of MECP2 binding ability to 5mC-DNA; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; M Phase; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Programmed Cell Death; Protein folding; Purinergic signaling in leishmaniasis infection; Pyroptosis; RAF-independent MAPK1/3 activation; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; RUNX2 regulates osteoblast differentiation; RUNX3 regulates p14-ARF; Regulated Necrosis; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of lipid metabolism by PPARalpha; Repression of WNT target genes; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Selective autophagy; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K94335714","pert_iname":"MC1568","canonical_smiles":"CN1C=C(C=C1C=CC(=O)NO)C=CC(=O)C2=CC(=CC=C2)F","inchi_key":"QRDAPCMJAOQZSU-UHFFFAOYSA-N","target":"HDAC2","MOA":"HDAC inhibitor","NameAliasMer":"MC1568","mergeMOA":"HDAC inhibitor","mergeTargets":"HDAC2","Ntar":1,"isLAD":false,"Target_pathway":"Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Death Receptor Signalling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; Epigenetic regulation of gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; Hemostasis; Infectious disease; Intracellular signaling by second messengers; MECP2 regulates neuronal receptors and channels; Metabolism of proteins; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; PIP3 activates AKT signaling; PTEN Regulation; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; SARS-CoV Infections; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K16485616","pert_iname":"mocetinostat","canonical_smiles":"Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1","inchi_key":"HRNLUBSXIHFDHP-UHFFFAOYSA-N","target":"HDAC1; HDAC2; HDAC11; HDAC3","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"9865515","chembl_id":"CHEMBL272980","molregno":434834,"PubChem_ID":9865515,"DrugBank_ID":"DB11830","pref_name":"MOCETINOSTAT","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2008,"usan_stem":"-stat","usan_stem_definition":"enzyme inhibitors: inhibitors of histone deacetylase","withdrawn_flag":0,"mechanism_of_action":"Histone deacetylase 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Isotype-selective Class I (HDAC1, -2, -3, and -8) and IV (HDAC11) HDAC inhibitor.","NameAliasMer":"mocetinostat","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor; Histone deacetylase 1 inhibitor","t_gn_sym":"HDAC1; HDAC11; HDAC2; HDAC3","mergeTargets":"HDAC1; HDAC2; HDAC11; HDAC3","Ntar":4,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Association of TriC/CCT with target proteins during biosynthesis; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; Heme signaling; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Protein folding; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of lipid metabolism by PPARalpha; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K52522949","pert_iname":"NCH-51","canonical_smiles":"CC(C)C(=O)SCCCCCCC(=O)Nc1nc(cs1)-c1ccccc1","inchi_key":"MDYDGUOQFUQOGE-UHFFFAOYSA-N","target":"HDAC6; HDAC5; HDAC1; HDAC2; HDAC7; HDAC8; HDAC11; HDAC10; HDAC3; HDAC9; HDAC4","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"11395181","chembl_id":"CHEMBL368036","molregno":299021,"PubChem_ID":11395181,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NCH-51","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC1; HDAC10; HDAC11; HDAC2; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9","mergeTargets":"HDAC6; HDAC5; HDAC1; HDAC2; HDAC7; HDAC8; HDAC11; HDAC10; HDAC3; HDAC9; HDAC4","Ntar":11,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aggrephagy; Association of TriC/CCT with target proteins during biosynthesis; Autophagy; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HSF1 activation; Heme signaling; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Late endosomal microautophagy; Loss of MECP2 binding ability to 5mC-DNA; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; M Phase; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Protein folding; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; RUNX2 regulates osteoblast differentiation; RUNX3 regulates p14-ARF; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of lipid metabolism by PPARalpha; Repression of WNT target genes; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Selective autophagy; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K13169950","pert_iname":"NSC-3852","canonical_smiles":"Oc1ccc([N+][O-])c2cccnc12","inchi_key":"RZWRYPGAUIOOMK-UHFFFAOYSA-N","target":"HDAC1","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"19103","chembl_id":"CHEMBL1479316","molregno":903200,"PubChem_ID":19103,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NSC-3852","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC1","mergeTargets":"HDAC1","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Metabolism of proteins; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K02130563","pert_iname":"panobinostat","canonical_smiles":"Cc1[nH]c2ccccc2c1CCNCc1ccc(C=CC(=O)NO)cc1","inchi_key":"FPOHNWQLNRZRFC-ZHACJKMWSA-N","target":"HDAC1; HDAC2","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"6918837","chembl_id":"CHEMBL483254","molregno":499179,"PubChem_ID":6918837,"DrugBank_ID":"DB06603","pref_name":"PANOBINOSTAT","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2015,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2011,"availability_type":1,"usan_stem":"-stat","usan_stem_definition":"enzyme inhibitors: inhibitors of histone deacetylase","withdrawn_flag":0,"NameAliasMer":"panobinostat","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC1; HDAC10; HDAC11; HDAC2; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9","mergeTargets":"HDAC1; HDAC2; HDAC10; HDAC11; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9","Ntar":11,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aggrephagy; Association of TriC/CCT with target proteins during biosynthesis; Autophagy; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HSF1 activation; Heme signaling; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Late endosomal microautophagy; Loss of MECP2 binding ability to 5mC-DNA; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; M Phase; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Protein folding; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; RUNX2 regulates osteoblast differentiation; RUNX3 regulates p14-ARF; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of lipid metabolism by PPARalpha; Repression of WNT target genes; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Selective autophagy; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K12867552","pert_iname":"PCI-24781","canonical_smiles":"CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO","inchi_key":"MAUCONCHVWBMHK-UHFFFAOYSA-N","target":"HDAC6; HDAC1; HDAC2; HDAC10; HDAC3","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"11749858","chembl_id":"CHEMBL2103863","molregno":1376133,"PubChem_ID":11749858,"DrugBank_ID":"DB12565","pref_name":"ABEXINOSTAT","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2010,"usan_stem":"-stat","usan_stem_definition":"enzyme inhibitors: inhibitors of histone deacetylase","withdrawn_flag":0,"NameAliasMer":"PCI-24781","mergeMOA":"HDAC inhibitor","mergeTargets":"HDAC6; HDAC1; HDAC2; HDAC10; HDAC3","Ntar":5,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aggrephagy; Association of TriC/CCT with target proteins during biosynthesis; Autophagy; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HSF1 activation; Heme signaling; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Late endosomal microautophagy; Loss of MECP2 binding ability to 5mC-DNA; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Protein folding; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of lipid metabolism by PPARalpha; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Selective autophagy; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K88742110","pert_iname":"PCI-34051","canonical_smiles":"COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1","inchi_key":"AJRGHIGYPXNABY-UHFFFAOYSA-N","target":"HDAC6; HDAC1; HDAC8; HDAC10","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"24753719","chembl_id":"CHEMBL2170177","molregno":1429658,"PubChem_ID":24753719,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PCI-34051","mergeMOA":"HDAC inhibitor","mergeTargets":"HDAC6; HDAC1; HDAC8; HDAC10","Ntar":4,"isLAD":false,"Target_pathway":"Aggrephagy; Autophagy; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; HSF1 activation; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Late endosomal microautophagy; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; M Phase; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Macroautophagy; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Repression of WNT target genes; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Selective autophagy; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K28822270","pert_iname":"resminostat","canonical_smiles":"CN(C)Cc1ccc(cc1)S(=O)(=O)n1ccc(c1)C=CC(=O)NO","inchi_key":"FECGNJPYVFEKOD-VMPITWQZSA-N","target":"HDAC1","MOA":"HDAC inhibitor","NameAliasMer":"resminostat","mergeMOA":"HDAC inhibitor","mergeTargets":"HDAC1","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Metabolism of proteins; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K61688984","pert_iname":"RGFP-966","canonical_smiles":"Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1","inchi_key":"BLVQHYHDYFTPDV-VCABWLAWSA-N","target":"ALOX5; HDAC3","MOA":"HDAC inhibitor","NameAliasMer":"RGFP-966","mergeMOA":"HDAC inhibitor","mergeTargets":"ALOX5; HDAC3","Ntar":2,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Arachidonic acid metabolism; Association of TriC/CCT with target proteins during biosynthesis; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Death Receptor Signalling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; Heme signaling; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Neutrophil degranulation; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Protein folding; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; STAT3 nuclear events downstream of ALK signaling; Signal Transduction; Signaling by ALK; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX2; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K61397605","pert_iname":"romidepsin","canonical_smiles":"CC=C1/NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C","inchi_key":"OHRURASPPZQGQM-GCCNXGTGSA-N","target":"HDAC1; HDAC2","MOA":"HDAC inhibitor","NameAliasMer":"romidepsin","mergeMOA":"HDAC inhibitor","t_gn_sym":"ABCC1; HDAC1; HDAC2; HDAC4; HDAC6","mergeTargets":"HDAC1; HDAC2; ABCC1; HDAC4; HDAC6","Ntar":5,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Aggrephagy; Arachidonic acid metabolism; Autophagy; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Cobalamin (Cbl, vitamin B12) transport and metabolism; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; HSF1 activation; Heme degradation; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Late endosomal microautophagy; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; RUNX2 regulates osteoblast differentiation; RUNX3 regulates p14-ARF; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Selective autophagy; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; Synthesis of Leukotrienes (LT) and Eoxins (EX); TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transport of small molecules; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K86797399","pert_iname":"SB-939","canonical_smiles":"CCCCc1nc2cc(ccc2n1CCN(CC)CC)C=CC(=O)NO","inchi_key":"JHDKZFFAIZKUCU-ZRDIBKRKSA-N","target":"HDAC5; HDAC1; HDAC2; HDAC10; HDAC3; HDAC9; HDAC4","MOA":"HDAC inhibitor","NameAliasMer":"SB-939","mergeMOA":"HDAC inhibitor","mergeTargets":"HDAC5; HDAC1; HDAC2; HDAC10; HDAC3; HDAC9; HDAC4","Ntar":7,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Association of TriC/CCT with target proteins during biosynthesis; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; Heme signaling; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Protein folding; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; RUNX2 regulates osteoblast differentiation; RUNX3 regulates p14-ARF; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of lipid metabolism by PPARalpha; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K22503835","pert_iname":"scriptaid","canonical_smiles":"ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23","inchi_key":"JTDYUFSDZATMKU-UHFFFAOYSA-N","target":"HDAC1","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"5186","chembl_id":"CHEMBL96051","molregno":158844,"PubChem_ID":5186,"pref_name":"SCRIPTAID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"scriptaid","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC1; HDAC2; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9","mergeTargets":"HDAC1; HDAC2; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9","Ntar":9,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aggrephagy; Association of TriC/CCT with target proteins during biosynthesis; Autophagy; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HSF1 activation; Heme signaling; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Late endosomal microautophagy; Loss of MECP2 binding ability to 5mC-DNA; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; M Phase; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Protein folding; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; RUNX2 regulates osteoblast differentiation; RUNX3 regulates p14-ARF; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of lipid metabolism by PPARalpha; Repression of WNT target genes; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Selective autophagy; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K05878375","pert_iname":"sodium-butyrate","canonical_smiles":"CCCC(O)=O","inchi_key":"FERIUCNNQQJTOY-UHFFFAOYSA-N","target":"HDAC1","MOA":"HDAC inhibitor","NameAliasMer":"sodium-butyrate","mergeMOA":"HDAC inhibitor","mergeTargets":"HDAC1","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Metabolism of proteins; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K98426715","pert_iname":"tubacin","canonical_smiles":"OCc1ccc(cc1)[C@@H]2C[C@H](CSc3nc(c(o3)c4ccccc4)c5ccccc5)O[C@@H](O2)c6ccc(NC(=O)CCCCCCC(=O)NO)cc6","inchi_key":"BHUZLJOUHMBZQY-YXQOSMAKSA-N","target":"HDAC6","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"6675804","chembl_id":"CHEMBL356769","molregno":239841,"PubChem_ID":6675804,"pref_name":"TUBACIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tubacin","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC6","mergeTargets":"HDAC6","Ntar":1,"isLAD":false,"Target_pathway":"Aggrephagy; Autophagy; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; HSF1 activation; Late endosomal microautophagy; Macroautophagy; NOTCH1 Intracellular Domain Regulates Transcription; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Selective autophagy; Signal Transduction; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K00627859","pert_iname":"tubastatin-a","canonical_smiles":"CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO","inchi_key":"GOVYBPLHWIEHEJ-UHFFFAOYSA-N","target":"HDAC6","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"49850262","chembl_id":"CHEMBL2018302","molregno":1336035,"PubChem_ID":49850262,"pref_name":"TUBASTATIN A","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tubastatin-a","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC6","mergeTargets":"HDAC6","Ntar":1,"isLAD":false,"Target_pathway":"Aggrephagy; Autophagy; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; HSF1 activation; Late endosomal microautophagy; Macroautophagy; NOTCH1 Intracellular Domain Regulates Transcription; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Selective autophagy; Signal Transduction; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K41260949","pert_iname":"valproic-acid","canonical_smiles":"CCCC(CCC)C(O)=O","inchi_key":"NIJJYAXOARWZEE-UHFFFAOYSA-N","target":"ABAT; HDAC1; SCN1A; SCN3A; ALDH5A1","MOA":"HDAC inhibitor; GABA receptor agonist; GABAergic transmission enhancer; Voltage-gated sodium channel blocker","is_touchstone":1,"pubchem_cid":"3121","chembl_id":"CHEMBL109","molregno":15217,"PubChem_ID":3121,"DrugBank_ID":"DB00313","pref_name":"VALPROIC ACID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1978,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":1,"indication_class":"Anticonvulsant","withdrawn_flag":0,"mechanism_of_action":"Succinate semialdehyde dehydrogenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"valproic-acid","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor; GABA receptor agonist; GABAergic transmission enhancer; Voltage-gated sodium channel blocker; Succinate semialdehyde dehydrogenase inhibitor","t_gn_sym":"ABAT; ACADSB; ALDH5A1; HDAC1; HDAC2; HDAC9; OGDH; SCN10A; SCN11A; SCN1A; SCN1B; SCN2A; SCN2B; SCN3A; SCN3B; SCN4A; SCN4B; SCN5A; SCN7A; SCN8A; SCN9A","mergeTargets":"ABAT; HDAC1; SCN1A; SCN3A; ALDH5A1; ACADSB; HDAC2; HDAC9; OGDH; SCN10A; SCN11A; SCN1B; SCN2A; SCN2B; SCN3B; SCN4A; SCN4B; SCN5A; SCN7A; SCN8A; SCN9A","Ntar":21,"isLAD":true,"Target_pathway":"Axon guidance; Branched-chain amino acid catabolism; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Citric acid cycle (TCA cycle); Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of GABA; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; GABA synthesis, release, reuptake and degradation; Gene expression (Transcription); Generic Transcription Pathway; Glyoxylate metabolism and glycine degradation; HDACs deacetylate histones; Hemostasis; Infectious disease; Interaction between L1 and Ankyrins; Intracellular signaling by second messengers; L1CAM interactions; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; Lysine catabolism; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Metabolism; Metabolism of amino acids and derivatives; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Muscle contraction; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; Nervous system development; Neuronal System; Neurotransmitter release cycle; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; The citric acid (TCA) cycle and respiratory electron transport; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transmission across Chemical Synapses; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K81418486","pert_iname":"vorinostat","canonical_smiles":"ONC(=O)CCCCCCC(=O)Nc1ccccc1","inchi_key":"WAEXFXRVDQXREF-UHFFFAOYSA-N","target":"HDAC6; HDAC1; HDAC2; HDAC8; HDAC3","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"5311","chembl_id":"CHEMBL98","molregno":11305,"PubChem_ID":5311,"DrugBank_ID":"DB02546","pref_name":"VORINOSTAT","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2006,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2005,"availability_type":1,"usan_stem":"-stat","usan_stem_definition":"enzyme inhibitors: inhibitors of histone deacetylase","withdrawn_flag":0,"mechanism_of_action":"Histone deacetylase 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"vorinostat","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor; Histone deacetylase 1 inhibitor","t_gn_sym":"HDAC1; HDAC10; HDAC11; HDAC2; HDAC3; HDAC4; HDAC5; HDAC6; HDAC7; HDAC8; HDAC9","mergeTargets":"HDAC6; HDAC1; HDAC2; HDAC8; HDAC3; HDAC10; HDAC11; HDAC4; HDAC5; HDAC7; HDAC9","Ntar":11,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aggrephagy; Association of TriC/CCT with target proteins during biosynthesis; Autophagy; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Cilium Assembly; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HSF1 activation; Heme signaling; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Late endosomal microautophagy; Loss of MECP2 binding ability to 5mC-DNA; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; M Phase; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Protein folding; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; RUNX2 regulates osteoblast differentiation; RUNX3 regulates p14-ARF; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of lipid metabolism by PPARalpha; Repression of WNT target genes; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Selective autophagy; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K74761218","pert_iname":"WT-171","canonical_smiles":"ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3","inchi_key":"KXWWYFKVBFUVIZ-SGWCAAJKSA-N","target":"HDAC6","MOA":"HDAC inhibitor","is_touchstone":1,"pubchem_cid":"44601455","NameAliasMer":"WT-171","MOAclue":"HDAC inhibitor","mergeMOA":"HDAC inhibitor","t_gn_sym":"HDAC6","mergeTargets":"HDAC6","Ntar":1,"isLAD":false,"Target_pathway":"Aggrephagy; Autophagy; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Cilium Assembly; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; HSF1 activation; Late endosomal microautophagy; Macroautophagy; NOTCH1 Intracellular Domain Regulates Transcription; Notch-HLH transcription pathway; Organelle biogenesis and maintenance; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Selective autophagy; Signal Transduction; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K81316007","pert_iname":"4-mu-8C","canonical_smiles":"Cc1cc(=O)oc2c(C=O)c(O)ccc12","inchi_key":"RTHHSXOVIJWFQP-UHFFFAOYSA-N","target":"ERN1","MOA":"IRE1 inhibitor","NameAliasMer":"4-mu-8C","mergeMOA":"IRE1 inhibitor","mergeTargets":"ERN1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; IRE1alpha activates chaperones; Unfolded Protein Response (UPR)"}
{"pert_id":"BRD-K69932463","pert_iname":"AZD-8055","canonical_smiles":"COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C","inchi_key":"KVLFRAWTRWDEDF-IRXDYDNUSA-N","target":"MTOR","MOA":"MTOR inhibitor","is_touchstone":1,"pubchem_cid":"25262965","chembl_id":"CHEMBL1801204","molregno":1162276,"PubChem_ID":25262965,"DrugBank_ID":"DB12774","pref_name":"AZD-8055","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Serine/threonine-protein kinase mTOR inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"ATP-competitive mTORC1/mTORC2 inhibitor","NameAliasMer":"AZD-8055","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor; Serine/threonine-protein kinase mTOR inhibitor","t_gn_sym":"MTOR","mergeTargets":"MTOR","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K29733039","pert_iname":"deforolimus","canonical_smiles":"CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OP(C)(C)=O","inchi_key":"BUROJSBIWGDYCN-LWCFFJEVSA-N","target":"MTOR","MOA":"MTOR inhibitor","is_touchstone":1,"pubchem_cid":"57495783","NameAliasMer":"deforolimus","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"MTOR","mergeTargets":"MTOR","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K09078998","pert_iname":"deforolimus","canonical_smiles":"CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@H](C[C@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@@H]1OP(C)(C)=O","inchi_key":"BUROJSBIWGDYCN-HSPIJORXSA-N","target":"MTOR","MOA":"MTOR inhibitor","is_touchstone":1,"pubchem_cid":"57495783","NameAliasMer":"deforolimus","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"MTOR","mergeTargets":"MTOR","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-A25736793","pert_iname":"everolimus","canonical_smiles":"CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC","inchi_key":"HKVAMNSJSFKALM-UHFFFAOYSA-N","target":"MTOR","MOA":"MTOR inhibitor","is_touchstone":1,"pubchem_cid":"6442177","chembl_id":"CHEMBL1908360","molregno":1248731,"PubChem_ID":6442177,"DrugBank_ID":"DB01590","pref_name":"EVEROLIMUS","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2009,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":2003,"availability_type":1,"usan_stem":"-imus","usan_stem_definition":"immunosuppressives: immunosuppressant, rapamycin derivatives","withdrawn_flag":0,"mechanism_of_action":"FK506-binding protein 1A inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"everolimus","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor; FK506-binding protein 1A inhibitor","t_gn_sym":"CYP3A5; FKBP1A; MTOR","mergeTargets":"MTOR; CYP3A5; FKBP1A","Ntar":3,"isLAD":true,"Target_pathway":"Adaptive Immune System; Aflatoxin activation and detoxification; Amino acids regulate mTORC1; Autophagy; Biological oxidations; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Calcineurin activates NFAT; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cytochrome P450 - arranged by substrate type; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling events of B Cell Receptor (BCR); Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Infectious disease; Intracellular signaling by second messengers; Loss of Function of TGFBR1 in Cancer; MTOR signalling; Macroautophagy; Metabolism; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; Phase I - Functionalization of compounds; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SARS-CoV Infections; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by VEGF; Signaling by the B Cell Receptor (BCR); TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 LBD Mutants in Cancer; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Xenobiotics; mTORC1-mediated signalling"}
{"pert_id":"BRD-K13514097","pert_iname":"everolimus","canonical_smiles":"CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OCCO","inchi_key":"HKVAMNSJSFKALM-GKUWKFKPSA-N","target":"MTOR","MOA":"MTOR inhibitor","is_touchstone":1,"pubchem_cid":"6442177","chembl_id":"CHEMBL1908360","molregno":1248731,"PubChem_ID":6442177,"DrugBank_ID":"DB01590","pref_name":"EVEROLIMUS","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2009,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":2003,"availability_type":1,"usan_stem":"-imus","usan_stem_definition":"immunosuppressives: immunosuppressant, rapamycin derivatives","withdrawn_flag":0,"mechanism_of_action":"FK506-binding protein 1A inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"everolimus","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor; FK506-binding protein 1A inhibitor","t_gn_sym":"CYP3A5; FKBP1A; MTOR","mergeTargets":"MTOR; CYP3A5; FKBP1A","Ntar":3,"isLAD":true,"Target_pathway":"Adaptive Immune System; Aflatoxin activation and detoxification; Amino acids regulate mTORC1; Autophagy; Biological oxidations; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Calcineurin activates NFAT; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cytochrome P450 - arranged by substrate type; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling events of B Cell Receptor (BCR); Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Infectious disease; Intracellular signaling by second messengers; Loss of Function of TGFBR1 in Cancer; MTOR signalling; Macroautophagy; Metabolism; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; Phase I - Functionalization of compounds; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SARS-CoV Infections; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by VEGF; Signaling by the B Cell Receptor (BCR); TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 LBD Mutants in Cancer; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Xenobiotics; mTORC1-mediated signalling"}
{"pert_id":"BRD-K13154216","pert_iname":"everolimus","canonical_smiles":"CO[C@@H]1C[C@H](C[C@H](C)[C@@H]2CC(=O)[C@H](C)C=C(C)[C@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OCCO","inchi_key":"HKVAMNSJSFKALM-MUKRYTAKSA-N","target":"MTOR","MOA":"MTOR inhibitor","is_touchstone":1,"pubchem_cid":"6442177","chembl_id":"CHEMBL1908360","molregno":1248731,"PubChem_ID":6442177,"DrugBank_ID":"DB01590","pref_name":"EVEROLIMUS","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2009,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":2003,"availability_type":1,"usan_stem":"-imus","usan_stem_definition":"immunosuppressives: immunosuppressant, rapamycin derivatives","withdrawn_flag":0,"mechanism_of_action":"FK506-binding protein 1A inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"everolimus","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor; FK506-binding protein 1A inhibitor","t_gn_sym":"CYP3A5; FKBP1A; MTOR","mergeTargets":"MTOR; CYP3A5; FKBP1A","Ntar":3,"isLAD":true,"Target_pathway":"Adaptive Immune System; Aflatoxin activation and detoxification; Amino acids regulate mTORC1; Autophagy; Biological oxidations; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Calcineurin activates NFAT; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cytochrome P450 - arranged by substrate type; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling events of B Cell Receptor (BCR); Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Infectious disease; Intracellular signaling by second messengers; Loss of Function of TGFBR1 in Cancer; MTOR signalling; Macroautophagy; Metabolism; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; Phase I - Functionalization of compounds; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SARS-CoV Infections; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by VEGF; Signaling by the B Cell Receptor (BCR); TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 LBD Mutants in Cancer; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Xenobiotics; mTORC1-mediated signalling"}
{"pert_id":"BRD-K23228615","pert_iname":"GDC-0980","canonical_smiles":"C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)-c2cnc(N)nc2)N2CCOCC2)CC1","inchi_key":"YOVVNQKCSKSHKT-HNNXBMFYSA-N","target":"MTOR; PIK3CG","MOA":"MTOR inhibitor; PI3K inhibitor","NameAliasMer":"GDC-0980","mergeMOA":"MTOR inhibitor; PI3K inhibitor","mergeTargets":"MTOR; PIK3CG","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Hemostasis; Immune System; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; Metabolism; Metabolism of lipids; PI Metabolism; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; Phospholipid metabolism; Platelet activation, signaling and aggregation; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Erythropoietin; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Synthesis of PIPs at the plasma membrane; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-A18328003","pert_iname":"GDC-0980","canonical_smiles":"CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)CN5CCN(CC5)C(=O)C(C)O","inchi_key":"YOVVNQKCSKSHKT-UHFFFAOYSA-N","target":"MTOR; PIK3CG","MOA":"MTOR inhibitor; PI3K inhibitor","NameAliasMer":"GDC-0980","mergeMOA":"MTOR inhibitor; PI3K inhibitor","mergeTargets":"MTOR; PIK3CG","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Hemostasis; Immune System; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; Metabolism; Metabolism of lipids; PI Metabolism; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; Phospholipid metabolism; Platelet activation, signaling and aggregation; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Erythropoietin; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Synthesis of PIPs at the plasma membrane; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K09497549","pert_iname":"kawain","canonical_smiles":"COC1=CC(=O)O[C@H](C1)/C=C/c2ccccc2","inchi_key":"XEAQIWGXBXCYFX-GUOLPTJISA-N","target":"MTOR","MOA":"MTOR inhibitor; Sodium channel blocker; Calcium channel modulator","is_touchstone":1,"pubchem_cid":"16048558","NameAliasMer":"kawain","MOAclue":"Calcium channel modulator; MTOR inhibitor; Sodium channel blocker","mergeMOA":"MTOR inhibitor; Sodium channel blocker; Calcium channel modulator","t_gn_sym":"MTOR","mergeTargets":"MTOR","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K67566344","pert_iname":"KU-0063794","canonical_smiles":"COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1C[C@H](C)O[C@H](C)C1)N1CCOCC1","inchi_key":"RFSMUFRPPYDYRD-CALCHBBNSA-N","target":"MTOR","MOA":"MTOR inhibitor","is_touchstone":1,"pubchem_cid":"16736978","chembl_id":"CHEMBL1078983","molregno":616942,"PubChem_ID":16736978,"pref_name":"AZD-2014","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KU-0063794","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"MTOR","mergeTargets":"MTOR","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K09537769","pert_iname":"NU-7026","canonical_smiles":"O=c1cc(oc2c3ccccc3ccc12)N1CCOCC1","inchi_key":"KKTZALUTXUZPSN-UHFFFAOYSA-N","target":"PRKDC","MOA":"MTOR inhibitor; PI3K inhibitor; DNA dependent protein kinase inhibitor","is_touchstone":1,"pubchem_cid":"9860529","chembl_id":"CHEMBL104468","molregno":170938,"PubChem_ID":9860529,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NU-7026","MOAclue":"DNA dependent protein kinase inhibitor; MTOR inhibitor; PI3K inhibitor","mergeMOA":"MTOR inhibitor; PI3K inhibitor; DNA dependent protein kinase inhibitor","t_gn_sym":"PRKDC","mergeTargets":"PRKDC","Ntar":1,"isLAD":false,"Target_pathway":"Cytosolic sensors of pathogen-associated DNA; DNA Double-Strand Break Repair; DNA Repair; E3 ubiquitin ligases ubiquitinate target proteins; IRF3-mediated induction of type I IFN; Immune System; Innate Immune System; Metabolism of proteins; Nonhomologous End-Joining (NHEJ); Post-translational protein modification; Protein ubiquitination; STING mediated induction of host immune responses"}
{"pert_id":"BRD-K94012289","pert_iname":"OSI-027","canonical_smiles":"COC1=CC=CC2=CC(=C3C4=C(N=CNN4C(=N3)C5CCC(CC5)C(=O)O)N)N=C21","inchi_key":"CDNMDRUIGNHEMR-UHFFFAOYSA-N","target":"MTOR","MOA":"MTOR inhibitor","is_touchstone":1,"pubchem_cid":"72698550","NameAliasMer":"OSI-027","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"MTOR","mergeTargets":"MTOR","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K94294671","pert_iname":"OSI-027","canonical_smiles":"COc1cccc2cc([nH]c12)-c1nc([C@@H]2CC[C@@H](CC2)C(O)=O)n2ncnc(N)c12","inchi_key":"JROFGZPOBKIAEW-TXEJJXNPSA-N","target":"MTOR","MOA":"MTOR inhibitor","is_touchstone":1,"pubchem_cid":"72698550","NameAliasMer":"OSI-027","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"MTOR","mergeTargets":"MTOR","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K87124298","pert_iname":"OSI-027","canonical_smiles":"COc1cccc2cc([nH]c12)-c1nc([C@H]2CC[C@@H](CC2)C(O)=O)n2ncnc(N)c12","inchi_key":"JROFGZPOBKIAEW-HAQNSBGRSA-N","target":"MTOR","MOA":"MTOR inhibitor","is_touchstone":1,"pubchem_cid":"72698550","NameAliasMer":"OSI-027","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"MTOR","mergeTargets":"MTOR","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K07310275","pert_iname":"PF-04691502","canonical_smiles":"COc1ccc(cn1)-c1cc2c(C)nc(N)nc2n([C@H]2CC[C@@H](CC2)OCCO)c1=O","inchi_key":"XDLYKKIQACFMJG-WKILWMFISA-N","target":"MTOR; PIK3CA","MOA":"MTOR inhibitor; PI3K inhibitor","NameAliasMer":"PF-04691502","mergeMOA":"MTOR inhibitor; PI3K inhibitor","mergeTargets":"MTOR; PIK3CA","Ntar":2,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; MTOR signalling; Macroautophagy; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Synthesis of PIPs at the plasma membrane; TCR signaling; TP53 Regulates Metabolic Genes; Tie2 Signaling; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K07955840","pert_iname":"PF-05212384","canonical_smiles":"CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1","inchi_key":"DWZAEMINVBZMHQ-UHFFFAOYSA-N","target":"MTOR; PIK3CA","MOA":"MTOR inhibitor; PI3K inhibitor","NameAliasMer":"PF-05212384","mergeMOA":"MTOR inhibitor; PI3K inhibitor","mergeTargets":"MTOR; PIK3CA","Ntar":2,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; MTOR signalling; Macroautophagy; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Synthesis of PIPs at the plasma membrane; TCR signaling; TP53 Regulates Metabolic Genes; Tie2 Signaling; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K67868012","pert_iname":"PI-103","canonical_smiles":"Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1","inchi_key":"TUVCWJQQGGETHL-UHFFFAOYSA-N","target":"MTOR; PIK3CA; PIK3CB; PIK3CD; PIK3CG","MOA":"MTOR inhibitor; PI3K inhibitor","is_touchstone":1,"pubchem_cid":"9884685","chembl_id":"CHEMBL573339","molregno":568342,"PubChem_ID":9884685,"pref_name":"PI-103","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PI-103","MOAclue":"MTOR inhibitor; PI3K inhibitor","mergeMOA":"MTOR inhibitor; PI3K inhibitor","t_gn_sym":"MLST8; MTOR; PIK3C2B; PIK3C2G; PIK3C3; PIK3CA; PIK3CB; PIK3CD; PIK3CG; PIK3R1; PRKDC","mergeTargets":"MTOR; PIK3CA; PIK3CB; PIK3CD; PIK3CG; MLST8; PIK3C2B; PIK3C2G; PIK3C3; PIK3R1; PRKDC","Ntar":11,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Amino acids regulate mTORC1; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Autophagy; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CDC42 GTPase cycle; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DAP12 interactions; DAP12 signaling; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; E3 ubiquitin ligases ubiquitinate target proteins; ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Hemostasis; IGF1R signaling cascade; IRF3-mediated induction of type I IFN; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-7 signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; MTOR signalling; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; Nonhomologous End-Joining (NHEJ); PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; Phospholipid metabolism; Platelet activation, signaling and aggregation; Post-translational protein modification; Protein ubiquitination; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOD GTPase cycle; RHOF GTPase cycle; RHOG GTPase cycle; RHOJ GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; STING mediated induction of host immune responses; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the Golgi membrane; Synthesis of PIPs at the early endosome membrane; Synthesis of PIPs at the late endosome membrane; Synthesis of PIPs at the plasma membrane; TCR signaling; TP53 Regulates Metabolic Genes; Tie2 Signaling; Toll Like Receptor 9 (TLR9) Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Translation of Replicase and Assembly of the Replication Transcription Complex; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-A28467416","pert_iname":"PKI-179","canonical_smiles":"O=C(Nc1ccncc1)Nc1ccc(cc1)-c1nc(nc(n1)N1CCOCC1)N1C2CCC1COC2","inchi_key":"WXUUCRLKXQMWRY-UHFFFAOYSA-N","target":"MTOR","MOA":"MTOR inhibitor; PI3K inhibitor","NameAliasMer":"PKI-179","mergeMOA":"MTOR inhibitor; PI3K inhibitor","mergeTargets":"MTOR","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K98453471","pert_iname":"salirasib","canonical_smiles":"CC(C)=CCCC(C)=CCCC(C)=CCSc1ccccc1C(O)=O","inchi_key":"WUILNKCFCLNXOK-CFBAGHHKSA-N","target":"TRPA1","MOA":"MTOR inhibitor","NameAliasMer":"salirasib","mergeMOA":"MTOR inhibitor","mergeTargets":"TRPA1","Ntar":1,"isLAD":false,"Target_pathway":"Ion channel transport; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K98795921","pert_iname":"SB-2343","canonical_smiles":"CC(C)n1c(C)nc2c(nc(nc12)N1CCOCC1)-c1cnc(N)nc1","inchi_key":"QYBGBLQCOOISAR-UHFFFAOYSA-N","target":"MTOR; PIK3CA; PIK3CB; PIK3CD; PIK3CG","MOA":"MTOR inhibitor; PI3K inhibitor","NameAliasMer":"SB-2343","mergeMOA":"MTOR inhibitor; PI3K inhibitor","mergeTargets":"MTOR; PIK3CA; PIK3CB; PIK3CD; PIK3CG","Ntar":5,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Amino acids regulate mTORC1; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Autophagy; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; MTOR signalling; Macroautophagy; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; TCR signaling; TP53 Regulates Metabolic Genes; Tie2 Signaling; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K99369265","pert_iname":"sirolimus","canonical_smiles":"CC[C@@H]1C=C(C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(C)=C[C@@H]1CC[C@@H](O)[C@@H](C1)OC","inchi_key":"ZDQSOHOQTUFQEM-NURRSENYSA-N","target":"FKBP1A; MTOR","MOA":"MTOR inhibitor","is_touchstone":0,"pubchem_cid":"73707374","NameAliasMer":"sirolimus","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"CCR5; FGF2; FKBP1A; MTOR","mergeTargets":"FKBP1A; MTOR; CCR5; FGF2","Ntar":4,"isLAD":true,"Target_pathway":"Activated point mutants of FGFR2; Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; Binding and entry of HIV virion; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Calcineurin activates NFAT; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; Early Phase of HIV Life Cycle; Energy dependent regulation of mTOR by LKB1-AMPK; Extracellular matrix organization; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3c ligand binding and activation; FGFR4 ligand binding and activation; FGFRL1 modulation of FGFR1 signaling; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; HIV Life Cycle; HSF1-dependent transactivation; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Insulin receptor signalling cascade; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Loss of Function of TGFBR1 in Cancer; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Macroautophagy; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Non-integrin membrane-ECM interactions; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTEN Regulation; Peptide ligand-binding receptors; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipase C-mediated cascade; FGFR4; Potential therapeutics for SARS; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SARS-CoV Infections; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; Signal Transduction; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by the B Cell Receptor (BCR); Syndecan interactions; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 LBD Mutants in Cancer; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; Transcriptional regulation of pluripotent stem cells; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K89626439","pert_iname":"sirolimus","canonical_smiles":"CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O","inchi_key":"QFJCIRLUMZQUOT-HPLJOQBZSA-N","target":"FKBP1A; MTOR","MOA":"MTOR inhibitor","is_touchstone":0,"pubchem_cid":"73707374","NameAliasMer":"sirolimus","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"CCR5; FGF2; FKBP1A; MTOR","mergeTargets":"FKBP1A; MTOR; CCR5; FGF2","Ntar":4,"isLAD":true,"Target_pathway":"Activated point mutants of FGFR2; Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; Binding and entry of HIV virion; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Calcineurin activates NFAT; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; Early Phase of HIV Life Cycle; Energy dependent regulation of mTOR by LKB1-AMPK; Extracellular matrix organization; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3c ligand binding and activation; FGFR4 ligand binding and activation; FGFRL1 modulation of FGFR1 signaling; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; HIV Life Cycle; HSF1-dependent transactivation; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Insulin receptor signalling cascade; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Loss of Function of TGFBR1 in Cancer; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Macroautophagy; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Non-integrin membrane-ECM interactions; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTEN Regulation; Peptide ligand-binding receptors; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipase C-mediated cascade; FGFR4; Potential therapeutics for SARS; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SARS-CoV Infections; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; Signal Transduction; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by the B Cell Receptor (BCR); Syndecan interactions; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 LBD Mutants in Cancer; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; Transcriptional regulation of pluripotent stem cells; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K84937637","pert_iname":"sirolimus","canonical_smiles":"CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O","inchi_key":"QFJCIRLUMZQUOT-HPLJOQBZSA-N","target":"FKBP1A; MTOR","MOA":"MTOR inhibitor","is_touchstone":0,"pubchem_cid":"73707374","NameAliasMer":"sirolimus","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"CCR5; FGF2; FKBP1A; MTOR","mergeTargets":"FKBP1A; MTOR; CCR5; FGF2","Ntar":4,"isLAD":true,"Target_pathway":"Activated point mutants of FGFR2; Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; Binding and entry of HIV virion; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Calcineurin activates NFAT; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; Early Phase of HIV Life Cycle; Energy dependent regulation of mTOR by LKB1-AMPK; Extracellular matrix organization; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3c ligand binding and activation; FGFR4 ligand binding and activation; FGFRL1 modulation of FGFR1 signaling; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; HIV Life Cycle; HSF1-dependent transactivation; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Insulin receptor signalling cascade; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Loss of Function of TGFBR1 in Cancer; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Macroautophagy; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Non-integrin membrane-ECM interactions; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTEN Regulation; Peptide ligand-binding receptors; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipase C-mediated cascade; FGFR4; Potential therapeutics for SARS; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SARS-CoV Infections; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; Signal Transduction; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by the B Cell Receptor (BCR); Syndecan interactions; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 LBD Mutants in Cancer; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; Transcriptional regulation of pluripotent stem cells; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-A50287119","pert_iname":"sirolimus","canonical_smiles":"CO[C@@H]1C[C@H](CC(C)[C@@H]2CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O","inchi_key":"QFJCIRLUMZQUOT-DENUVPQMSA-N","target":"FKBP1A; MTOR","MOA":"MTOR inhibitor","is_touchstone":0,"pubchem_cid":"73707374","NameAliasMer":"sirolimus","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"CCR5; FGF2; FKBP1A; MTOR","mergeTargets":"FKBP1A; MTOR; CCR5; FGF2","Ntar":4,"isLAD":true,"Target_pathway":"Activated point mutants of FGFR2; Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; Binding and entry of HIV virion; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Calcineurin activates NFAT; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; Early Phase of HIV Life Cycle; Energy dependent regulation of mTOR by LKB1-AMPK; Extracellular matrix organization; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3c ligand binding and activation; FGFR4 ligand binding and activation; FGFRL1 modulation of FGFR1 signaling; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; HIV Life Cycle; HSF1-dependent transactivation; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Insulin receptor signalling cascade; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Loss of Function of TGFBR1 in Cancer; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Macroautophagy; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Non-integrin membrane-ECM interactions; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTEN Regulation; Peptide ligand-binding receptors; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipase C-mediated cascade; FGFR4; Potential therapeutics for SARS; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SARS-CoV Infections; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; Signal Transduction; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by the B Cell Receptor (BCR); Syndecan interactions; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 LBD Mutants in Cancer; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; Transcriptional regulation of pluripotent stem cells; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-A23770159","pert_iname":"sirolimus","canonical_smiles":"CO[C@@H]1CC(CC(C)[C@@H]2CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@@H](C)C[C@H](C)C=CC=CC=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O","inchi_key":"QFJCIRLUMZQUOT-GWUMUYGYSA-N","target":"FKBP1A; MTOR","MOA":"MTOR inhibitor","is_touchstone":0,"pubchem_cid":"73707374","NameAliasMer":"sirolimus","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"CCR5; FGF2; FKBP1A; MTOR","mergeTargets":"FKBP1A; MTOR; CCR5; FGF2","Ntar":4,"isLAD":true,"Target_pathway":"Activated point mutants of FGFR2; Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; Binding and entry of HIV virion; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Calcineurin activates NFAT; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; Early Phase of HIV Life Cycle; Energy dependent regulation of mTOR by LKB1-AMPK; Extracellular matrix organization; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3c ligand binding and activation; FGFR4 ligand binding and activation; FGFRL1 modulation of FGFR1 signaling; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; HIV Life Cycle; HSF1-dependent transactivation; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Insulin receptor signalling cascade; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Loss of Function of TGFBR1 in Cancer; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Macroautophagy; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Non-integrin membrane-ECM interactions; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTEN Regulation; Peptide ligand-binding receptors; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipase C-mediated cascade; FGFR4; Potential therapeutics for SARS; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SARS-CoV Infections; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; Signal Transduction; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by the B Cell Receptor (BCR); Syndecan interactions; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 LBD Mutants in Cancer; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; Transcriptional regulation of pluripotent stem cells; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-A79768653","pert_iname":"sirolimus","canonical_smiles":"COC1CC(CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)OC)CCC1O","inchi_key":"QFJCIRLUMZQUOT-XWBLMERNSA-N","target":"FKBP1A; MTOR","MOA":"MTOR inhibitor","is_touchstone":0,"pubchem_cid":"73707374","NameAliasMer":"sirolimus","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"CCR5; FGF2; FKBP1A; MTOR","mergeTargets":"FKBP1A; MTOR; CCR5; FGF2","Ntar":4,"isLAD":true,"Target_pathway":"Activated point mutants of FGFR2; Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; Binding and entry of HIV virion; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Calcineurin activates NFAT; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; Early Phase of HIV Life Cycle; Energy dependent regulation of mTOR by LKB1-AMPK; Extracellular matrix organization; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3c ligand binding and activation; FGFR4 ligand binding and activation; FGFRL1 modulation of FGFR1 signaling; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; HIV Life Cycle; HSF1-dependent transactivation; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Insulin receptor signalling cascade; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Loss of Function of TGFBR1 in Cancer; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Macroautophagy; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Non-integrin membrane-ECM interactions; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTEN Regulation; Peptide ligand-binding receptors; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipase C-mediated cascade; FGFR4; Potential therapeutics for SARS; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SARS-CoV Infections; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; Signal Transduction; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by the B Cell Receptor (BCR); Syndecan interactions; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 LBD Mutants in Cancer; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; Transcriptional regulation of pluripotent stem cells; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K42898655","pert_iname":"temsirolimus","canonical_smiles":"CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@H](C[C@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@@H]1OC(=O)C(C)(CO)CO","inchi_key":"CBPNZQVSJQDFBE-SREVRWKESA-N","target":"MTOR","MOA":"MTOR inhibitor","is_touchstone":1,"pubchem_cid":"6440033","NameAliasMer":"temsirolimus","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"IFNAR1; MTOR; PTEN","mergeTargets":"MTOR; IFNAR1; PTEN","Ntar":3,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Infectious disease; Inositol phosphate metabolism; Interferon Signaling; Interferon alpha/beta signaling; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Ovarian tumor domain proteases; PI Metabolism; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Loss of Function in Cancer; PTEN Regulation; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of IFNA signaling; Regulation of PTEN gene transcription; Regulation of PTEN localization; Regulation of PTEN mRNA translation; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SARS-CoV Infections; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Synthesis of IP3 and IP4 in the cytosol; Synthesis of PIPs at the plasma membrane; TCR signaling; TP53 Regulates Metabolic Genes; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Ub-specific processing proteases; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-A62025033","pert_iname":"temsirolimus","canonical_smiles":"COC1CC(CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)OC)CCC1OC(=O)C(C)(CO)CO","inchi_key":"CBPNZQVSJQDFBE-WEDGMEQVSA-N","target":"MTOR","MOA":"MTOR inhibitor","is_touchstone":1,"pubchem_cid":"6440033","NameAliasMer":"temsirolimus","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"IFNAR1; MTOR; PTEN","mergeTargets":"MTOR; IFNAR1; PTEN","Ntar":3,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Infectious disease; Inositol phosphate metabolism; Interferon Signaling; Interferon alpha/beta signaling; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Ovarian tumor domain proteases; PI Metabolism; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Loss of Function in Cancer; PTEN Regulation; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of IFNA signaling; Regulation of PTEN gene transcription; Regulation of PTEN localization; Regulation of PTEN mRNA translation; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SARS-CoV Infections; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Synthesis of IP3 and IP4 in the cytosol; Synthesis of PIPs at the plasma membrane; TCR signaling; TP53 Regulates Metabolic Genes; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Ub-specific processing proteases; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K56291712","pert_iname":"voxtalisib","canonical_smiles":"CCn1c2nc(N)nc(C)c2cc(-c2cc[nH]n2)c1=O","inchi_key":"RGHYDLZMTYDBDT-UHFFFAOYSA-N","target":"MTOR; PIK3CA","MOA":"MTOR inhibitor; PI3K inhibitor","NameAliasMer":"voxtalisib","mergeMOA":"MTOR inhibitor; PI3K inhibitor","mergeTargets":"MTOR; PIK3CA","Ntar":2,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; MTOR signalling; Macroautophagy; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Synthesis of PIPs at the plasma membrane; TCR signaling; TP53 Regulates Metabolic Genes; Tie2 Signaling; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-A45498368","pert_iname":"WYE-125132","canonical_smiles":"CNC(=O)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn(C3CCC4(CC3)OCCO4)c2n1","inchi_key":"QLHHRYZMBGPBJG-UHFFFAOYSA-N","target":"MTOR","MOA":"MTOR inhibitor","is_touchstone":1,"pubchem_cid":"25260757","chembl_id":"CHEMBL601661","molregno":602753,"PubChem_ID":25260757,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WYE-125132","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"MTOR; PIK3CA","mergeTargets":"MTOR; PIK3CA","Ntar":2,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; MTOR signalling; Macroautophagy; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Synthesis of PIPs at the plasma membrane; TCR signaling; TP53 Regulates Metabolic Genes; Tie2 Signaling; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K77008974","pert_iname":"WYE-354","canonical_smiles":"COC(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(C3CCN(CC3)C(=O)OC)c2n1","inchi_key":"IMXHGCRIEAKIBU-UHFFFAOYSA-N","target":"MTOR","MOA":"MTOR inhibitor","is_touchstone":1,"pubchem_cid":"44219749","chembl_id":"CHEMBL561708","molregno":556368,"PubChem_ID":44219749,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WYE-354","MOAclue":"MTOR inhibitor","mergeMOA":"MTOR inhibitor","t_gn_sym":"MTOR","mergeTargets":"MTOR","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K91781484","pert_iname":"BRD-K91781484","canonical_smiles":"S=c1ccss1","inchi_key":"LZENMJMJWQSSNJ-UHFFFAOYSA-N","target":"NFE2L2","MOA":"NRF2 activator","is_touchstone":0,"pubchem_cid":"68296","chembl_id":"CHEMBL368700","molregno":300818,"PubChem_ID":68296,"pref_name":"DITHIOLETHIONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K91781484","mergeMOA":"NRF2 activator","mergeTargets":"NFE2L2","Ntar":1,"isLAD":false,"Target_pathway":"Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytoprotection by HMOX1; Heme signaling; ROS sensing by NFE2L2; Regulation of HMOX1 expression and activity"}
{"pert_id":"BRD-K31111078","pert_iname":"dimethyl-fumarate","canonical_smiles":"COC(=O)C=CC(=O)OC","inchi_key":"LDCRTTXIJACKKU-ONEGZZNKSA-N","target":"NFE2L2; KEAP1","MOA":"NRF2 activator; NFKB pathway inhibitor; Kelch-like ECH-associated protein ligand","NameAliasMer":"dimethyl-fumarate","mergeMOA":"NRF2 activator; NFKB pathway inhibitor; Kelch-like ECH-associated protein ligand","mergeTargets":"NFE2L2; KEAP1","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen processing: Ubiquitination & Proteasome degradation; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class I MHC mediated antigen processing & presentation; Cytoprotection by HMOX1; Deubiquitination; Heme signaling; Immune System; Metabolism of proteins; Neddylation; Post-translational protein modification; ROS sensing by NFE2L2; Regulation of HMOX1 expression and activity; Ub-specific processing proteases"}
{"pert_id":"BRD-K91758890","pert_iname":"4-HQN","canonical_smiles":"Oc1ncnc2ccccc12","inchi_key":"QMNUDYFKZYBWQX-UHFFFAOYSA-N","target":"PARP1","MOA":"PARP inhibitor","NameAliasMer":"4-HQN","mergeMOA":"PARP inhibitor","mergeTargets":"PARP1","Ntar":1,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Disease; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Metabolism of proteins; Nucleotide Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Post-translational protein modification; RNA Polymerase II Transcription; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; vRNA Synthesis"}
{"pert_id":"BRD-K00615600","pert_iname":"AG-14361","canonical_smiles":"CN(C)Cc1ccc(cc1)-c1nc2cccc3C(=O)NCCn1c23","inchi_key":"SEKJSSBJKFLZIT-UHFFFAOYSA-N","target":"PARP1","MOA":"PARP inhibitor","is_touchstone":1,"pubchem_cid":"9840076","chembl_id":"CHEMBL65892","molregno":105640,"PubChem_ID":9840076,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AG-14361","MOAclue":"PARP inhibitor","mergeMOA":"PARP inhibitor","t_gn_sym":"PARP1","mergeTargets":"PARP1","Ntar":1,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Disease; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Metabolism of proteins; Nucleotide Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Post-translational protein modification; RNA Polymerase II Transcription; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; vRNA Synthesis"}
{"pert_id":"BRD-K61665160","pert_iname":"BYK-204165","canonical_smiles":"Cn1cccc1C=C1/C(=O)NC(=O)c2ccccc12","inchi_key":"BTYSIDSTHDDAJW-LCYFTJDESA-N","target":"PARP1","MOA":"PARP inhibitor","NameAliasMer":"BYK-204165","mergeMOA":"PARP inhibitor","mergeTargets":"PARP1","Ntar":1,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Disease; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Metabolism of proteins; Nucleotide Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Post-translational protein modification; RNA Polymerase II Transcription; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; vRNA Synthesis"}
{"pert_id":"BRD-K50214219","pert_iname":"CS-1657","canonical_smiles":"Nc1ccc2C(=O)NC(=O)c3cccc1c32","inchi_key":"SSMIFVHARFVINF-UHFFFAOYSA-N","target":"PARP1","MOA":"PARP inhibitor","is_touchstone":1,"pubchem_cid":"25183872","chembl_id":"CHEMBL2141296","molregno":1413247,"PubChem_ID":25183872,"DrugBank_ID":"DB09570","pref_name":"IXAZOMIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2011,"availability_type":-1,"usan_stem":"-zomib","usan_stem_definition":"proteozome inhibitors","withdrawn_flag":0,"NameAliasMer":"CS-1657","MOAclue":"PARP inhibitor","mergeMOA":"PARP inhibitor","t_gn_sym":"PARP1","mergeTargets":"PARP1","Ntar":1,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Disease; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Metabolism of proteins; Nucleotide Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Post-translational protein modification; RNA Polymerase II Transcription; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; vRNA Synthesis"}
{"pert_id":"BRD-K61314889","pert_iname":"endo-IWR-1","canonical_smiles":"O=C(Nc1cccc2cccnc12)c1ccc(cc1)N1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O","inchi_key":"ZGSXEXBYLJIOGF-ALFLXDJESA-N","target":"TNKS2; TNKS","MOA":"PARP inhibitor","is_touchstone":1,"pubchem_cid":"44483163","chembl_id":"CHEMBL562310","molregno":556570,"PubChem_ID":44483163,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"endo-IWR-1","mergeMOA":"PARP inhibitor","mergeTargets":"TNKS2; TNKS","Ntar":2,"isLAD":false,"Target_pathway":"Degradation of AXIN; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Intracellular signaling by second messengers; Metabolism of proteins; PIP3 activates AKT signaling; PTEN Regulation; Post-translational protein modification; Regulation of PTEN stability and activity; Signal Transduction; Signaling by WNT; Signaling by WNT in cancer; TCF dependent signaling in response to WNT; Ub-specific processing proteases; XAV939 stabilizes AXIN"}
{"pert_id":"BRD-K03739921","pert_iname":"hypoxanthine","canonical_smiles":"O=c1[nH]cnc2nc[nH]c12","inchi_key":"FDGQSTZJBFJUBT-UHFFFAOYSA-N","target":"PNP","MOA":"PARP inhibitor","NameAliasMer":"hypoxanthine","mergeMOA":"PARP inhibitor","t_gn_sym":"AOX1; CAT; HPRT1; MPG; PNP; SLC29A2; TYMP","mergeTargets":"PNP; AOX1; CAT; HPRT1; MPG; SLC29A2; TYMP","Ntar":7,"isLAD":false,"Target_pathway":"Base Excision Repair; Base-Excision Repair, AP Site Formation; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cleavage of the damaged purine; DNA Repair; Depurination; Detoxification of Reactive Oxygen Species; Displacement of DNA glycosylase by APEX1; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Metabolism; Metabolism of nucleotides; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neutrophil degranulation; Nucleobase catabolism; Nucleotide salvage; Peroxisomal protein import; Protein localization; Purine catabolism; Purine salvage; Pyrimidine catabolism; Pyrimidine salvage; RNA Polymerase II Transcription; Recognition and association of DNA glycosylase with site containing an affected purine; Resolution of Abasic Sites (AP sites); SLC-mediated transmembrane transport; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vitamins B6 activation to pyridoxal phosphate"}
{"pert_id":"BRD-K11153516","pert_iname":"iniparib","canonical_smiles":"NC(=O)c1ccc(I)c(c1)[N+]([O-])=O","inchi_key":"MDOJTZQKHMAPBK-UHFFFAOYSA-N","target":"PARP1","MOA":"PARP inhibitor","is_touchstone":0,"pubchem_cid":"9796068","chembl_id":"CHEMBL1170047","molregno":651089,"PubChem_ID":9796068,"DrugBank_ID":"DB13877","pref_name":"INIPARIB","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2009,"usan_stem":"-parib","usan_stem_definition":"poly-ADP-ribose polymerase inhibitors","withdrawn_flag":0,"NameAliasMer":"iniparib","mergeMOA":"PARP inhibitor","t_gn_sym":"PARP1","mergeTargets":"PARP1","Ntar":1,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Disease; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Metabolism of proteins; Nucleotide Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Post-translational protein modification; RNA Polymerase II Transcription; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; vRNA Synthesis"}
{"pert_id":"BRD-K48692744","pert_iname":"NU-1025","canonical_smiles":"Cc1nc2c(O)cccc2c(=O)[nH]1","inchi_key":"YJDAOHJWLUNFLX-UHFFFAOYSA-N","target":"PARP1","MOA":"PARP inhibitor; DNA dependent protein kinase inhibitor","is_touchstone":1,"pubchem_cid":"63306","NameAliasMer":"NU-1025","MOAclue":"PARP inhibitor; DNA dependent protein kinase inhibitor","mergeMOA":"PARP inhibitor; DNA dependent protein kinase inhibitor","t_gn_sym":"PARP1","mergeTargets":"PARP1","Ntar":1,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Disease; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Metabolism of proteins; Nucleotide Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Post-translational protein modification; RNA Polymerase II Transcription; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; vRNA Synthesis"}
{"pert_id":"BRD-K02113016","pert_iname":"olaparib","canonical_smiles":"Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1","inchi_key":"FDLYAMZZIXQODN-UHFFFAOYSA-N","target":"PARP2; PARP1","MOA":"PARP inhibitor","is_touchstone":1,"pubchem_cid":"23725625","chembl_id":"CHEMBL521686","molregno":469866,"PubChem_ID":23725625,"DrugBank_ID":"DB09074","pref_name":"OLAPARIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2014,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2013,"availability_type":1,"usan_stem":"-parib","usan_stem_definition":"poly-ADP-ribose polymerase inhibitors","withdrawn_flag":0,"mechanism_of_action":"PARP 1, 2 and 3 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"olaparib","MOAclue":"PARP inhibitor","mergeMOA":"PARP inhibitor; PARP 1, 2 and 3 inhibitor","t_gn_sym":"PARP1; PARP2; PARP3; TNKS2","mergeTargets":"PARP2; PARP1; PARP3; TNKS2","Ntar":4,"isLAD":true,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Degradation of AXIN; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Intracellular signaling by second messengers; Metabolism of proteins; Nucleotide Excision Repair; PIP3 activates AKT signaling; POLB-Dependent Long Patch Base Excision Repair; PTEN Regulation; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PTEN stability and activity; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; Signaling by WNT in cancer; TCF dependent signaling in response to WNT; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Ub-specific processing proteases; XAV939 stabilizes AXIN; vRNA Synthesis"}
{"pert_id":"BRD-K11163873","pert_iname":"phenanthridone","canonical_smiles":"O=c1[nH]c2ccccc2c3ccccc13","inchi_key":"RZFVLEJOHSLEFR-UHFFFAOYSA-N","target":"PARP1","MOA":"PARP inhibitor","is_touchstone":1,"pubchem_cid":"1853","chembl_id":"CHEMBL45245","molregno":69135,"PubChem_ID":1853,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"phenanthridone","MOAclue":"PARP inhibitor","mergeMOA":"PARP inhibitor","t_gn_sym":"PARP1; PARP14; TNKS2","mergeTargets":"PARP1; PARP14; TNKS2","Ntar":3,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Degradation of AXIN; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Intracellular signaling by second messengers; Maturation of nucleoprotein; Metabolism; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Nucleotide Excision Repair; PIP3 activates AKT signaling; POLB-Dependent Long Patch Base Excision Repair; PTEN Regulation; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PTEN stability and activity; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; Signaling by WNT in cancer; TCF dependent signaling in response to WNT; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Translation of Structural Proteins; Ub-specific processing proteases; XAV939 stabilizes AXIN; vRNA Synthesis"}
{"pert_id":"BRD-K88560311","pert_iname":"rucaparib","canonical_smiles":"CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23","inchi_key":"HMABYWSNWIZPAG-UHFFFAOYSA-N","target":"PARP2; PARP1","MOA":"PARP inhibitor","is_touchstone":1,"pubchem_cid":"9931954","chembl_id":"CHEMBL1173055","molregno":651088,"PubChem_ID":9931954,"DrugBank_ID":"DB12332","pref_name":"RUCAPARIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2016,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2010,"availability_type":1,"usan_stem":"-parib","usan_stem_definition":"poly-ADP-ribose polymerase inhibitors","withdrawn_flag":0,"mechanism_of_action":"PARP 1, 2 and 3 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"rucaparib","MOAclue":"PARP inhibitor","mergeMOA":"PARP inhibitor; PARP 1, 2 and 3 inhibitor","t_gn_sym":"PARP1; PARP2; PARP3; TNKS2","mergeTargets":"PARP2; PARP1; PARP3; TNKS2","Ntar":4,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Degradation of AXIN; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Intracellular signaling by second messengers; Metabolism of proteins; Nucleotide Excision Repair; PIP3 activates AKT signaling; POLB-Dependent Long Patch Base Excision Repair; PTEN Regulation; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PTEN stability and activity; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; Signaling by WNT in cancer; TCF dependent signaling in response to WNT; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Ub-specific processing proteases; XAV939 stabilizes AXIN; vRNA Synthesis"}
{"pert_id":"BRD-K60005752","pert_iname":"S-111","canonical_smiles":"CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C","inchi_key":"PYXFVCFISTUSOO-HKUCOEKDSA-N","target":"PARP1","MOA":"PARP inhibitor","NameAliasMer":"S-111","mergeMOA":"PARP inhibitor","mergeTargets":"PARP1","Ntar":1,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Disease; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Metabolism of proteins; Nucleotide Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Post-translational protein modification; RNA Polymerase II Transcription; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; vRNA Synthesis"}
{"pert_id":"BRD-K95142244","pert_iname":"talazoparib","canonical_smiles":"Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1","inchi_key":"HWGQMRYQVZSGDQ-HZPDHXFCSA-N","target":"PARP2; PARP1","MOA":"PARP inhibitor","NameAliasMer":"talazoparib","mergeMOA":"PARP inhibitor","t_gn_sym":"PARP1; PARP2","mergeTargets":"PARP2; PARP1","Ntar":2,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Disease; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Metabolism of proteins; Nucleotide Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Post-translational protein modification; RNA Polymerase II Transcription; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; vRNA Synthesis"}
{"pert_id":"BRD-K77950083","pert_iname":"UPF-1069","canonical_smiles":"O=C(COc1cccc2c1cc[nH]c2=O)c1ccccc1","inchi_key":"JJWMRRNGWSITSQ-UHFFFAOYSA-N","target":"PARP2","MOA":"PARP inhibitor","NameAliasMer":"UPF-1069","mergeMOA":"PARP inhibitor","mergeTargets":"PARP2","Ntar":1,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Nucleotide Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites)"}
{"pert_id":"BRD-K12737986","pert_iname":"veliparib","canonical_smiles":"C[C@]1(CCCN1)c1nc2c(cccc2[nH]1)C(N)=O","inchi_key":"JNAHVYVRKWKWKQ-ZDUSSCGKSA-N","target":"PARP2; PARP1","MOA":"PARP inhibitor","is_touchstone":0,"pubchem_cid":"11960528","chembl_id":"CHEMBL521880","molregno":494520,"PubChem_ID":11960528,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"veliparib","MOAclue":"PARP inhibitor","mergeMOA":"PARP inhibitor","t_gn_sym":"PARP1; PARP2","mergeTargets":"PARP2; PARP1","Ntar":2,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Disease; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Metabolism of proteins; Nucleotide Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Post-translational protein modification; RNA Polymerase II Transcription; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; vRNA Synthesis"}
{"pert_id":"BRD-K87142802","pert_iname":"veliparib","canonical_smiles":"C[C@@]1(CCCN1)c1nc2c(cccc2[nH]1)C(N)=O","inchi_key":"JNAHVYVRKWKWKQ-CYBMUJFWSA-N","target":"PARP2; PARP1","MOA":"PARP inhibitor","is_touchstone":0,"pubchem_cid":"11960528","chembl_id":"CHEMBL521880","molregno":494520,"PubChem_ID":11960528,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"veliparib","MOAclue":"PARP inhibitor","mergeMOA":"PARP inhibitor","t_gn_sym":"PARP1; PARP2","mergeTargets":"PARP2; PARP1","Ntar":2,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Disease; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Metabolism of proteins; Nucleotide Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Post-translational protein modification; RNA Polymerase II Transcription; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; vRNA Synthesis"}
{"pert_id":"BRD-A50364343","pert_iname":"veliparib","canonical_smiles":"CC1(CCCN1)c1nc2c(cccc2[nH]1)C(N)=O","inchi_key":"JNAHVYVRKWKWKQ-UHFFFAOYSA-N","target":"PARP2; PARP1","MOA":"PARP inhibitor","is_touchstone":0,"pubchem_cid":"11960528","chembl_id":"CHEMBL521880","molregno":494520,"PubChem_ID":11960528,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"veliparib","MOAclue":"PARP inhibitor","mergeMOA":"PARP inhibitor","t_gn_sym":"PARP1; PARP2","mergeTargets":"PARP2; PARP1","Ntar":2,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Disease; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Metabolism of proteins; Nucleotide Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Post-translational protein modification; RNA Polymerase II Transcription; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; vRNA Synthesis"}
{"pert_id":"BRD-K54997624","pert_iname":"alpelisib","canonical_smiles":"Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(c1)C(C)(C)C(F)(F)F","inchi_key":"STUWGJZDJHPWGZ-LBPRGKRZSA-N","target":"PIK3CA","MOA":"PI3K inhibitor","NameAliasMer":"alpelisib","mergeMOA":"PI3K inhibitor","mergeTargets":"PIK3CA","Ntar":1,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K63915849","pert_iname":"AS-604850","canonical_smiles":"FC1(F)Oc2ccc(cc2O1)C=C1/SC(=O)NC1=O","inchi_key":"SRLVNYDXMUGOFI-YWEYNIOJSA-N","target":"PIK3CG","MOA":"PI3K inhibitor","is_touchstone":1,"pubchem_cid":"5287855","chembl_id":"CHEMBL1231533","molregno":693883,"PubChem_ID":5287855,"DrugBank_ID":"DB07503","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AS-604850","MOAclue":"PI3K inhibitor","mergeMOA":"PI3K inhibitor","t_gn_sym":"PIK3CA; PIK3CG","mergeTargets":"PIK3CG; PIK3CA","Ntar":2,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K41895714","pert_iname":"AS-605240","canonical_smiles":"O=C1NC(=O)C(S1)=C/c1ccc2nccnc2c1","inchi_key":"SQWZFLMPDUSYGV-UXBLZVDNSA-N","target":"PIK3CG","MOA":"PI3K inhibitor","is_touchstone":1,"pubchem_cid":"10377751","chembl_id":"CHEMBL2218934","molregno":1449206,"PubChem_ID":10377751,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AS-605240","MOAclue":"PI3K inhibitor","mergeMOA":"PI3K inhibitor","t_gn_sym":"MAOB; PIK3CA; PIK3CB; PIK3CD; PIK3CG","mergeTargets":"PIK3CG; MAOB; PIK3CA; PIK3CB; PIK3CD","Ntar":5,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Amine Oxidase reactions; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K76773351","pert_iname":"AS-605240","canonical_smiles":"O=C1NC(=O)C(S1)=Cc1ccc2nccnc2c1","inchi_key":"SQWZFLMPDUSYGV-POHAHGRESA-N","target":"PIK3CG","MOA":"PI3K inhibitor","is_touchstone":1,"pubchem_cid":"10377751","chembl_id":"CHEMBL2218934","molregno":1449206,"PubChem_ID":10377751,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AS-605240","MOAclue":"PI3K inhibitor","mergeMOA":"PI3K inhibitor","t_gn_sym":"MAOB; PIK3CA; PIK3CB; PIK3CD; PIK3CG","mergeTargets":"PIK3CG; MAOB; PIK3CA; PIK3CB; PIK3CD","Ntar":5,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Amine Oxidase reactions; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K58772419","pert_iname":"AZD-6482","canonical_smiles":"C[C@@H](Nc1ccccc1C(O)=O)c1cc(C)cn2c1nc(cc2=O)N1CCOCC1","inchi_key":"IRTDIKMSKMREGO-OAHLLOKOSA-N","target":"PIK3CB; PIK3CD; PIK3CG","MOA":"PI3K inhibitor","is_touchstone":1,"pubchem_cid":"44137675","chembl_id":"CHEMBL2165191","molregno":1428626,"PubChem_ID":44137675,"DrugBank_ID":"DB14980","pref_name":"AZD-6482","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"PI3-kinase class I inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"AZD-6482","MOAclue":"PI3K inhibitor","mergeMOA":"PI3K inhibitor; PI3-kinase class I inhibitor","t_gn_sym":"PIK3CA; PIK3CB; PIK3CD; PIK3CG","mergeTargets":"PIK3CB; PIK3CD; PIK3CG; PIK3CA","Ntar":4,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K75430629","pert_iname":"BRD-K75430629","canonical_smiles":"Cc1ccccc1n2c(Cn3cnc4c(N)ncnc34)nc5cccc(C)c5c2=O","inchi_key":"GNWHRHGTIBRNSM-UHFFFAOYSA-N","target":"PIK3CD","MOA":"PI3K inhibitor","is_touchstone":0,"pubchem_cid":"9908783","chembl_id":"CHEMBL1213082","molregno":684922,"PubChem_ID":9908783,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K75430629","mergeMOA":"PI3K inhibitor","mergeTargets":"PIK3CD","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Immune System; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nervous system development; PI Metabolism; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; RET signaling; Regulation of signaling by CBL; Signal Transduction; Signaling by Erythropoietin; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane"}
{"pert_id":"BRD-K42191735","pert_iname":"buparlisib","canonical_smiles":"Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F","inchi_key":"CWHUFRVAEUJCEF-UHFFFAOYSA-N","target":"PIK3CA","MOA":"PI3K inhibitor","is_touchstone":0,"pubchem_cid":"16654980","chembl_id":"CHEMBL2017974","molregno":1335704,"PubChem_ID":16654980,"DrugBank_ID":"DB11666","pref_name":"BUPARLISIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2013,"usan_stem":"-lisib","usan_stem_definition":"phosphatidylinositol 3-kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"PI3-kinase class I inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"buparlisib","mergeMOA":"PI3K inhibitor; PI3-kinase class I inhibitor","mergeTargets":"PIK3CA","Ntar":1,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K24666289","pert_iname":"copanlisib","canonical_smiles":"COc1c(OCCCN2CCOCC2)ccc2C3=NCCN3C(NC(=O)c3cnc(N)nc3)=Nc12","inchi_key":"PZBCKZWLPGJMAO-UHFFFAOYSA-N","target":"PIK3CA; PIK3CD","MOA":"PI3K inhibitor","NameAliasMer":"copanlisib","mergeMOA":"PI3K inhibitor","t_gn_sym":"PIK3CA; PIK3CD","mergeTargets":"PIK3CA; PIK3CD","Ntar":2,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K52911425","pert_iname":"GDC-0941","canonical_smiles":"CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1","inchi_key":"LHNIIDJUOCFXAP-UHFFFAOYSA-N","target":"PIK3CG","MOA":"PI3K inhibitor","is_touchstone":1,"pubchem_cid":"17755052","chembl_id":"CHEMBL521851","molregno":470511,"PubChem_ID":17755052,"DrugBank_ID":"DB11663","pref_name":"PICTILISIB","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2011,"usan_stem":"-lisib","usan_stem_definition":"phosphatidylinositol 3-kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"PI3-kinase class I inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"GDC-0941","MOAclue":"PI3K inhibitor","mergeMOA":"PI3K inhibitor; PI3-kinase class I inhibitor","t_gn_sym":"PIK3CA; PIK3CB; PIK3CD; PIK3CG","mergeTargets":"PIK3CG; PIK3CA; PIK3CB; PIK3CD","Ntar":4,"isLAD":true,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K60866521","pert_iname":"idelalisib","canonical_smiles":"CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1","inchi_key":"IFSDAJWBUCMOAH-HNNXBMFYSA-N","target":"PIK3CD; PIK3CG","MOA":"PI3K inhibitor","is_touchstone":0,"pubchem_cid":"11625818","chembl_id":"CHEMBL2216870","molregno":1448219,"PubChem_ID":11625818,"DrugBank_ID":"DB09054","pref_name":"IDELALISIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2014,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2013,"availability_type":1,"usan_stem":"-lisib","usan_stem_definition":"phosphatidylinositol 3-kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"PI3-kinase p110-delta subunit inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"idelalisib","mergeMOA":"PI3K inhibitor; PI3-kinase p110-delta subunit inhibitor","mergeTargets":"PIK3CD; PIK3CG","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; Immune System; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nervous system development; PI Metabolism; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RET signaling; Regulation of signaling by CBL; Signal Transduction; Signaling by Erythropoietin; Signaling by GPCR; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane"}
{"pert_id":"BRD-K93468883","pert_iname":"IPI-145","canonical_smiles":"C[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1","inchi_key":"SJVQHLPISAIATJ-ZDUSSCGKSA-N","target":"PIK3CD; PIK3CG","MOA":"PI3K inhibitor","NameAliasMer":"IPI-145","mergeMOA":"PI3K inhibitor","mergeTargets":"PIK3CD; PIK3CG","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; Immune System; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nervous system development; PI Metabolism; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RET signaling; Regulation of signaling by CBL; Signal Transduction; Signaling by Erythropoietin; Signaling by GPCR; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane"}
{"pert_id":"BRD-K09499853","pert_iname":"KU-0060648","canonical_smiles":"CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c3oc(cc4=O)N3CCOCC3)c3sc4ccccc4c23)CC1","inchi_key":"AATCBLYHOUOCTO-UHFFFAOYSA-N","target":"PIK3CA; PIK3CB; PIK3CD; PRKDC","MOA":"PI3K inhibitor; DNA dependent protein kinase inhibitor","is_touchstone":1,"pubchem_cid":"11964036","chembl_id":"CHEMBL1086377","molregno":633587,"PubChem_ID":11964036,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KU-0060648","MOAclue":"DNA dependent protein kinase inhibitor; PI3K inhibitor","mergeMOA":"PI3K inhibitor; DNA dependent protein kinase inhibitor","t_gn_sym":"PIK3CA; PIK3CB; PIK3CD; PIK3CG; PRKDC","mergeTargets":"PIK3CA; PIK3CB; PIK3CD; PRKDC; PIK3CG","Ntar":5,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DAP12 interactions; DAP12 signaling; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; E3 ubiquitin ligases ubiquitinate target proteins; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRF3-mediated induction of type I IFN; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; Nonhomologous End-Joining (NHEJ); PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; Post-translational protein modification; Protein ubiquitination; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; STING mediated induction of host immune responses; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K22385716","pert_iname":"LY-303511","canonical_smiles":"O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCNCC1","inchi_key":"NGAGMBNBKCDCDJ-UHFFFAOYSA-N","target":"BRD4; BRD2; BRD3","MOA":"PI3K inhibitor; Casein kinase inhibitor","is_touchstone":1,"pubchem_cid":"3971","chembl_id":"CHEMBL1363184","molregno":787068,"PubChem_ID":3971,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LY-303511","MOAclue":"Casein kinase inhibitor; MTOR inhibitor; PI3K inhibitor","mergeMOA":"PI3K inhibitor; Casein kinase inhibitor; MTOR inhibitor","t_gn_sym":"CSNK2A1; CSNK2A2; CSNK2B; MTOR","mergeTargets":"BRD4; BRD2; BRD3; CSNK2A1; CSNK2A2; CSNK2B; MTOR","Ntar":7,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Condensation of Prometaphase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding; Costimulation by the CD28 family; Cytoprotection by HMOX1; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HSF1-dependent transactivation; Immune System; Infectious disease; Innate Immune System; Intracellular signaling by second messengers; L1CAM interactions; M Phase; MTOR signalling; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitophagy; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; Phospholipid metabolism; Potential therapeutics for SARS; Protein folding; RNA Polymerase II Transcription; ROS sensing by NFE2L2; RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known; RUNX3 regulates p14-ARF; Receptor Mediated Mitophagy; Regulation of HMOX1 expression and activity; Regulation of PTEN gene transcription; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SARS-CoV Infections; Selective autophagy; Signal Transduction; Signal transduction by L1; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by WNT; Synthesis of PC; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX3; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; WNT mediated activation of DVL; mTORC1-mediated signalling"}
{"pert_id":"BRD-M16762496","pert_iname":"PIK-75","canonical_smiles":"CN(N=Cc1cnc2ccc(Br)cn12)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O","inchi_key":"QTHCAAFKVUWAFI-DJKKODMXSA-N","target":"PIK3CA","MOA":"PI3K inhibitor; DNA protein kinase inhibitor","is_touchstone":0,"pubchem_cid":"10275789","chembl_id":"CHEMBL393525","molregno":406050,"PubChem_ID":10275789,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PIK-75","MOAclue":"DNA protein kinase inhibitor; PI3K inhibitor","mergeMOA":"PI3K inhibitor; DNA protein kinase inhibitor","t_gn_sym":"PIK3C2B; PIK3CA; PIK3CB; PIK3CD; PIK3CG; PRKDC","mergeTargets":"PIK3CA; PIK3C2B; PIK3CB; PIK3CD; PIK3CG; PRKDC","Ntar":6,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DAP12 interactions; DAP12 signaling; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; E3 ubiquitin ligases ubiquitinate target proteins; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRF3-mediated induction of type I IFN; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; Nonhomologous End-Joining (NHEJ); PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; Post-translational protein modification; Protein ubiquitination; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; STING mediated induction of host immune responses; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K49371609","pert_iname":"PIK-75","canonical_smiles":"CN(N=Cc1cnc2ccc(Br)cn12)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O","inchi_key":"QTHCAAFKVUWAFI-DJKKODMXSA-N","target":"PIK3CA","MOA":"PI3K inhibitor; DNA protein kinase inhibitor","is_touchstone":0,"pubchem_cid":"10275789","chembl_id":"CHEMBL393525","molregno":406050,"PubChem_ID":10275789,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PIK-75","MOAclue":"DNA protein kinase inhibitor; PI3K inhibitor","mergeMOA":"PI3K inhibitor; DNA protein kinase inhibitor","t_gn_sym":"PIK3C2B; PIK3CA; PIK3CB; PIK3CD; PIK3CG; PRKDC","mergeTargets":"PIK3CA; PIK3C2B; PIK3CB; PIK3CD; PIK3CG; PRKDC","Ntar":6,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DAP12 interactions; DAP12 signaling; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; E3 ubiquitin ligases ubiquitinate target proteins; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRF3-mediated induction of type I IFN; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; Nonhomologous End-Joining (NHEJ); PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; Post-translational protein modification; Protein ubiquitination; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; STING mediated induction of host immune responses; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K29395450","pert_iname":"PIK-93","canonical_smiles":"CC(=O)Nc1nc(C)c(s1)-c1ccc(Cl)c(c1)S(=O)(=O)NCCO","inchi_key":"JFVNFXCESCXMBC-UHFFFAOYSA-N","target":"PI4KB","MOA":"PI3K inhibitor","NameAliasMer":"PIK-93","mergeMOA":"PI3K inhibitor","t_gn_sym":"PI4KB; PIK3C3; RAB11A; RAB11FIP3","mergeTargets":"PI4KB; PIK3C3; RAB11A; RAB11FIP3","Ntar":4,"isLAD":false,"Target_pathway":"Anchoring of the basal body to the plasma membrane; Aquaporin-mediated transport; Autophagy; Cargo trafficking to the periciliary membrane; Cilium Assembly; Disease; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Organelle biogenesis and maintenance; PI Metabolism; PI3K Cascade; Phospholipid metabolism; Post-translational protein modification; RAB geranylgeranylation; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; Rab regulation of trafficking; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Signal Transduction; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Synthesis of PIPs at the Golgi membrane; Synthesis of PIPs at the early endosome membrane; Synthesis of PIPs at the late endosome membrane; TBC/RABGAPs; Toll Like Receptor 9 (TLR9) Cascade; Toll-like Receptor Cascades; Translation of Replicase and Assembly of the Replication Transcription Complex; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins; Vesicle-mediated transport; VxPx cargo-targeting to cilium"}
{"pert_id":"BRD-K44844162","pert_iname":"taselisib","canonical_smiles":"CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(c1)C(C)(C)C(N)=O","inchi_key":"BEUQXVWXFDOSAQ-UHFFFAOYSA-N","target":"PIK3CA","MOA":"PI3K inhibitor","NameAliasMer":"taselisib","mergeMOA":"PI3K inhibitor","mergeTargets":"PIK3CA","Ntar":1,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-A41692738","pert_iname":"TGX-221","canonical_smiles":"CC(Nc1ccccc1)c1cc(C)cn2c1nc(cc2=O)N1CCOCC1","inchi_key":"CPRAGQJXBLMUEL-UHFFFAOYSA-N","target":"PIK3CB","MOA":"PI3K inhibitor","is_touchstone":1,"pubchem_cid":"9907093","chembl_id":"CHEMBL1972466","molregno":1293757,"PubChem_ID":9907093,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TGX-221","MOAclue":"PI3K inhibitor","mergeMOA":"PI3K inhibitor","t_gn_sym":"PIK3CB; PIK3CD","mergeTargets":"PIK3CB; PIK3CD","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAF/MAP kinase cascade; RET signaling; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by Erythropoietin; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-A11678676","pert_iname":"wortmannin","canonical_smiles":"COC[C@H]1OC(=O)c2coc3C(=O)C4=C([C@@H](C[C@@]5(C)C4CCC5=O)OC(=O)C)[C@]1(C)c23","inchi_key":"QDLHCMPXEPAAMD-ZGSWIPFCSA-N","target":"PIK3CA; PIK3CG; PLK1","MOA":"PI3K inhibitor","is_touchstone":1,"pubchem_cid":"312145","chembl_id":"CHEMBL428496","molregno":11985,"PubChem_ID":312145,"DrugBank_ID":"DB08059","pref_name":"WORTMANNIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"wortmannin","MOAclue":"PI3K inhibitor","mergeMOA":"PI3K inhibitor","t_gn_sym":"ATM; ATR; MTOR; MYLK; PI4KA; PI4KB; PIK3C2B; PIK3C3; PIK3CA; PIK3CD; PIK3CG; PIK3R1; PIK3R4; PLK1; PLK2; PLK3; PRKDC","mergeTargets":"PIK3CA; PIK3CG; PLK1; ATM; ATR; MTOR; MYLK; PI4KA; PI4KB; PIK3C2B; PIK3C3; PIK3CD; PIK3R1; PIK3R4; PLK2; PLK3; PRKDC","Ntar":17,"isLAD":true,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Adaptive Immune System; Amino acids regulate mTORC1; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Autodegradation of the E3 ubiquitin ligase COP1; Autophagy; Axon guidance; CD163 mediating an anti-inflammatory response; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CDC42 GTPase cycle; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular Senescence; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Cilium Assembly; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DAP12 interactions; DAP12 signaling; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Defective HDR through Homologous Recombination (HRR) due to PALB2 loss of function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA1 binding function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA2/RAD51/RAD51C binding function; Developmental Biology; Disease; Diseases of DNA Double-Strand Break Repair; Diseases of DNA repair; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; E3 ubiquitin ligases ubiquitinate target proteins; EML4 and NUDC in mitotic spindle formation; ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fanconi Anemia Pathway; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); HSF1-dependent transactivation; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; IGF1R signaling cascade; IRF3-mediated induction of type I IFN; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-7 signaling; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; MTOR signalling; Macroautophagy; Meiosis; Meiotic recombination; Meiotic synapsis; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Metaphase/Anaphase Transition; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Mitotic Telophase/Cytokinesis; Muscle contraction; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; Nonhomologous End-Joining (NHEJ); Nuclear Envelope Breakdown; Organelle biogenesis and maintenance; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; Pexophagy; Phospholipid metabolism; Phosphorylation of Emi1; Phosphorylation of the APC/C; Platelet activation, signaling and aggregation; Polo-like kinase mediated events; Post-translational protein modification; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Protein ubiquitination; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHO GTPases activate PAKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOD GTPase cycle; RHOF GTPase cycle; RHOG GTPase cycle; RHOJ GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of HSF1-mediated heat shock response; Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Regulation of signaling by CBL; Reproduction; Resolution of D-Loop Structures; Resolution of D-loop Structures through Holliday Junction Intermediates; Resolution of D-loop Structures through Synthesis-Dependent Strand Annealing (SDSA); Resolution of Sister Chromatid Cohesion; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; STING mediated induction of host immune responses; Selective autophagy; Sensing of DNA Double Strand Breaks; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Smooth Muscle Contraction; Stabilization of p53; Synthesis of PIPs at the ER membrane; Synthesis of PIPs at the Golgi membrane; Synthesis of PIPs at the early endosome membrane; Synthesis of PIPs at the late endosome membrane; Synthesis of PIPs at the plasma membrane; TCR signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; The role of GTSE1 in G2/M progression after G2 checkpoint; Tie2 Signaling; Toll Like Receptor 9 (TLR9) Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Translation of Replicase and Assembly of the Replication Transcription Complex; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K87343924","pert_iname":"wortmannin","canonical_smiles":"COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C([C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O)C3=O","inchi_key":"QDLHCMPXEPAAMD-QAIWCSMKSA-N","target":"PIK3CA; PIK3CG; PLK1","MOA":"PI3K inhibitor","is_touchstone":1,"pubchem_cid":"312145","chembl_id":"CHEMBL428496","molregno":11985,"PubChem_ID":312145,"DrugBank_ID":"DB08059","pref_name":"WORTMANNIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"wortmannin","MOAclue":"PI3K inhibitor","mergeMOA":"PI3K inhibitor","t_gn_sym":"ATM; ATR; MTOR; MYLK; PI4KA; PI4KB; PIK3C2B; PIK3C3; PIK3CA; PIK3CD; PIK3CG; PIK3R1; PIK3R4; PLK1; PLK2; PLK3; PRKDC","mergeTargets":"PIK3CA; PIK3CG; PLK1; ATM; ATR; MTOR; MYLK; PI4KA; PI4KB; PIK3C2B; PIK3C3; PIK3CD; PIK3R1; PIK3R4; PLK2; PLK3; PRKDC","Ntar":17,"isLAD":true,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Adaptive Immune System; Amino acids regulate mTORC1; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Autodegradation of the E3 ubiquitin ligase COP1; Autophagy; Axon guidance; CD163 mediating an anti-inflammatory response; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CDC42 GTPase cycle; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular Senescence; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Cilium Assembly; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DAP12 interactions; DAP12 signaling; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Defective HDR through Homologous Recombination (HRR) due to PALB2 loss of function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA1 binding function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA2/RAD51/RAD51C binding function; Developmental Biology; Disease; Diseases of DNA Double-Strand Break Repair; Diseases of DNA repair; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; E3 ubiquitin ligases ubiquitinate target proteins; EML4 and NUDC in mitotic spindle formation; ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fanconi Anemia Pathway; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); HSF1-dependent transactivation; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; IGF1R signaling cascade; IRF3-mediated induction of type I IFN; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-7 signaling; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; MTOR signalling; Macroautophagy; Meiosis; Meiotic recombination; Meiotic synapsis; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Metaphase/Anaphase Transition; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Mitotic Telophase/Cytokinesis; Muscle contraction; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; Nonhomologous End-Joining (NHEJ); Nuclear Envelope Breakdown; Organelle biogenesis and maintenance; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; Pexophagy; Phospholipid metabolism; Phosphorylation of Emi1; Phosphorylation of the APC/C; Platelet activation, signaling and aggregation; Polo-like kinase mediated events; Post-translational protein modification; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Protein ubiquitination; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHO GTPases activate PAKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOD GTPase cycle; RHOF GTPase cycle; RHOG GTPase cycle; RHOJ GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of HSF1-mediated heat shock response; Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Regulation of signaling by CBL; Reproduction; Resolution of D-Loop Structures; Resolution of D-loop Structures through Holliday Junction Intermediates; Resolution of D-loop Structures through Synthesis-Dependent Strand Annealing (SDSA); Resolution of Sister Chromatid Cohesion; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; STING mediated induction of host immune responses; Selective autophagy; Sensing of DNA Double Strand Breaks; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Smooth Muscle Contraction; Stabilization of p53; Synthesis of PIPs at the ER membrane; Synthesis of PIPs at the Golgi membrane; Synthesis of PIPs at the early endosome membrane; Synthesis of PIPs at the late endosome membrane; Synthesis of PIPs at the plasma membrane; TCR signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; The role of GTSE1 in G2/M progression after G2 checkpoint; Tie2 Signaling; Toll Like Receptor 9 (TLR9) Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Translation of Replicase and Assembly of the Replication Transcription Complex; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-A75409952","pert_iname":"wortmannin","canonical_smiles":"COCC1OC(=O)c2coc3c2C1(C)C1=C(C2CCC(=O)C2(C)CC1OC(C)=O)C3=O","inchi_key":"QDLHCMPXEPAAMD-UHFFFAOYSA-N","target":"PIK3CA; PIK3CG; PLK1","MOA":"PI3K inhibitor","is_touchstone":1,"pubchem_cid":"312145","chembl_id":"CHEMBL428496","molregno":11985,"PubChem_ID":312145,"DrugBank_ID":"DB08059","pref_name":"WORTMANNIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"wortmannin","MOAclue":"PI3K inhibitor","mergeMOA":"PI3K inhibitor","t_gn_sym":"ATM; ATR; MTOR; MYLK; PI4KA; PI4KB; PIK3C2B; PIK3C3; PIK3CA; PIK3CD; PIK3CG; PIK3R1; PIK3R4; PLK1; PLK2; PLK3; PRKDC","mergeTargets":"PIK3CA; PIK3CG; PLK1; ATM; ATR; MTOR; MYLK; PI4KA; PI4KB; PIK3C2B; PIK3C3; PIK3CD; PIK3R1; PIK3R4; PLK2; PLK3; PRKDC","Ntar":17,"isLAD":true,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of ATR in response to replication stress; Activation of NIMA Kinases NEK9, NEK6, NEK7; Adaptive Immune System; Amino acids regulate mTORC1; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Autodegradation of the E3 ubiquitin ligase COP1; Autophagy; Axon guidance; CD163 mediating an anti-inflammatory response; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CDC42 GTPase cycle; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular Senescence; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Cilium Assembly; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DAP12 interactions; DAP12 signaling; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Defective HDR through Homologous Recombination (HRR) due to PALB2 loss of function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA1 binding function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA2/RAD51/RAD51C binding function; Developmental Biology; Disease; Diseases of DNA Double-Strand Break Repair; Diseases of DNA repair; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; E3 ubiquitin ligases ubiquitinate target proteins; EML4 and NUDC in mitotic spindle formation; ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fanconi Anemia Pathway; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); HSF1-dependent transactivation; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; IGF1R signaling cascade; IRF3-mediated induction of type I IFN; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-7 signaling; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; MTOR signalling; Macroautophagy; Meiosis; Meiotic recombination; Meiotic synapsis; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Metaphase/Anaphase Transition; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Mitotic Telophase/Cytokinesis; Muscle contraction; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; Nonhomologous End-Joining (NHEJ); Nuclear Envelope Breakdown; Organelle biogenesis and maintenance; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; Pexophagy; Phospholipid metabolism; Phosphorylation of Emi1; Phosphorylation of the APC/C; Platelet activation, signaling and aggregation; Polo-like kinase mediated events; Post-translational protein modification; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Protein ubiquitination; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHO GTPases activate PAKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOD GTPase cycle; RHOF GTPase cycle; RHOG GTPase cycle; RHOJ GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of HSF1-mediated heat shock response; Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Regulation of signaling by CBL; Reproduction; Resolution of D-Loop Structures; Resolution of D-loop Structures through Holliday Junction Intermediates; Resolution of D-loop Structures through Synthesis-Dependent Strand Annealing (SDSA); Resolution of Sister Chromatid Cohesion; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; STING mediated induction of host immune responses; Selective autophagy; Sensing of DNA Double Strand Breaks; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Smooth Muscle Contraction; Stabilization of p53; Synthesis of PIPs at the ER membrane; Synthesis of PIPs at the Golgi membrane; Synthesis of PIPs at the early endosome membrane; Synthesis of PIPs at the late endosome membrane; Synthesis of PIPs at the plasma membrane; TCR signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; The role of GTSE1 in G2/M progression after G2 checkpoint; Tie2 Signaling; Toll Like Receptor 9 (TLR9) Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Translation of Replicase and Assembly of the Replication Transcription Complex; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K95901403","pert_iname":"XL-147","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc2nsnc2c1","inchi_key":"MQMKRQLTIWPEDM-UHFFFAOYSA-N","target":"PIK3CA; PIK3CD; PIK3CG","MOA":"PI3K inhibitor","is_touchstone":1,"pubchem_cid":"1893730","chembl_id":"CHEMBL3218575","molregno":1724956,"PubChem_ID":1893730,"pref_name":"PILARALISIB","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"XL-147","MOAclue":"PI3K inhibitor","mergeMOA":"PI3K inhibitor","t_gn_sym":"PIK3CA; PIK3CD; PIK3CG","mergeTargets":"PIK3CA; PIK3CD; PIK3CG","Ntar":3,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K63068307","pert_iname":"ZSTK-474","canonical_smiles":"FC(F)c1nc2ccccc2n1-c1nc(nc(n1)N1CCOCC1)N1CCOCC1","inchi_key":"HGVNLRPZOWWDKD-UHFFFAOYSA-N","target":"PIK3CG","MOA":"PI3K inhibitor","is_touchstone":1,"pubchem_cid":"11647372","chembl_id":"CHEMBL586702","molregno":528559,"PubChem_ID":11647372,"DrugBank_ID":"DB12904","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ZSTK-474","MOAclue":"PI3K inhibitor","mergeMOA":"PI3K inhibitor","t_gn_sym":"PIK3CA; PIK3CB; PIK3CD; PIK3CG","mergeTargets":"PIK3CG; PIK3CA; PIK3CB; PIK3CD","Ntar":4,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-A32917072","pert_iname":"BRD-A32917072","canonical_smiles":"COc1cc(O)c(C(CC(=O)N2CCCC(C)C2)c3ccc4OCOc4c3)c(OC)c1","inchi_key":"ISXDTMVXKAPUDE-UHFFFAOYSA-N","target":"RORC","MOA":"ROR antagonist","is_touchstone":0,"pubchem_cid":"16746402","chembl_id":"CHEMBL1337164","molregno":761048,"PubChem_ID":16746402,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-A32917072","mergeMOA":"ROR antagonist","mergeTargets":"RORC","Ntar":1,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; Nuclear Receptor transcription pathway; RNA Polymerase II Transcription; RUNX3 Regulates Immune Response and Cell Migration; Signaling by Interleukins; Transcriptional regulation by RUNX3"}
{"pert_id":"BRD-A38793261","pert_iname":"BRD-A38793261","canonical_smiles":"COc1cc(O)c([C@@H](CC(=O)N2CC(C)CC(C)C2)c2ccc3OCOc3c2)c(OC)c1","inchi_key":"YEKVAIMYYCZDLI-RJYAGPCLSA-N","target":"RORC","MOA":"ROR antagonist","is_touchstone":0,"pubchem_cid":"46943339","NameAliasMer":"BRD-A38793261","mergeMOA":"ROR antagonist","mergeTargets":"RORC","Ntar":1,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; Nuclear Receptor transcription pathway; RNA Polymerase II Transcription; RUNX3 Regulates Immune Response and Cell Migration; Signaling by Interleukins; Transcriptional regulation by RUNX3"}
{"pert_id":"BRD-K72215350","pert_iname":"acexamic-acid","canonical_smiles":"CC(=O)NCCCCCC(O)=O","inchi_key":"WDSCBUNMANHPFH-UHFFFAOYSA-N","target":"GAST","MOA":"Reducing agent; Gastrin inhibitor; 5 alpha reductase inhibitor","NameAliasMer":"acexamic-acid","mergeMOA":"Reducing agent; Gastrin inhibitor; 5 alpha reductase inhibitor","mergeTargets":"GAST","Ntar":1,"isLAD":false,"Target_pathway":"G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A59001851","pert_iname":"ginkgolide-b","canonical_smiles":"C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@H]5C[C@@H](C(C)(C)C)[C@@]33[C@@H](O)C(=O)O[C@H]3O[C@]4(C(=O)O5)[C@@]12O","inchi_key":"SQOJOAFXDQDRGF-IWNUMIARSA-N","target":"GLRA1; GLRB; PTAFR","MOA":"Reducing agent; Immunosuppressant; Protease inhibitor; Peptidase inhibitor; GABA receptor antagonist; Glycine receptor antagonist; Platelet activating factor receptor antagonist","NameAliasMer":"ginkgolide-b","mergeMOA":"Reducing agent; Immunosuppressant; Protease inhibitor; Peptidase inhibitor; GABA receptor antagonist; Glycine receptor antagonist; Platelet activating factor receptor antagonist","mergeTargets":"GLRA1; GLRB; PTAFR","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A82395837","pert_iname":"ginkgolide-b","canonical_smiles":"C[C@H]1C(=O)O[C@H]2[C@@H](O)C34[C@@H]5C[C@@H](C(C)(C)C)C33[C@H](O)C(=O)O[C@H]3O[C@]4(C(=O)O5)[C@@]12O","inchi_key":"SQOJOAFXDQDRGF-DJCNAJSISA-N","target":"GLRA1; GLRB; PTAFR","MOA":"Reducing agent; Immunosuppressant; Protease inhibitor; Peptidase inhibitor; GABA receptor antagonist; Glycine receptor antagonist; Platelet activating factor receptor antagonist","NameAliasMer":"ginkgolide-b","mergeMOA":"Reducing agent; Immunosuppressant; Protease inhibitor; Peptidase inhibitor; GABA receptor antagonist; Glycine receptor antagonist; Platelet activating factor receptor antagonist","mergeTargets":"GLRA1; GLRB; PTAFR","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A68942014","pert_iname":"amitifadine","canonical_smiles":"Clc1ccc(cc1Cl)C12CC1CNC2","inchi_key":"BSMNRYCSBFHEMQ-UHFFFAOYSA-N","target":"SLC6A2; SLC6A3; SLC6A4","MOA":"SERT inhibitor","NameAliasMer":"amitifadine","mergeMOA":"SERT inhibitor","t_gn_sym":"SLC6A2; SLC6A4","mergeTargets":"SLC6A2; SLC6A3; SLC6A4","Ntar":3,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K52989797","pert_iname":"clomipramine","canonical_smiles":"CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12","inchi_key":"GDLIGKIOYRNHDA-UHFFFAOYSA-N","target":"SLC6A2; SLC6A4","MOA":"SERT inhibitor","is_touchstone":1,"pubchem_cid":"2801","chembl_id":"CHEMBL415","molregno":996,"PubChem_ID":2801,"DrugBank_ID":"DB01242","pref_name":"CLOMIPRAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1989,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1970,"availability_type":1,"usan_stem":"-pramine","usan_stem_definition":"antidepressants (imipramine type)","indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"clomipramine","MOAclue":"Serotonin transporter inhibitor (SERT)","mergeMOA":"SERT inhibitor; Serotonin transporter inhibitor (SERT)","t_gn_sym":"HTR2B; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"SLC6A2; SLC6A4; HTR2B; SLC6A3","Ntar":4,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K53855319","pert_iname":"SRT-1720","canonical_smiles":"O=C(Nc1cc(CN2CCNCC2)cc(c1)-c1nc2ccccc2[nH]1)c1cnc2ccccc2n1","inchi_key":"GXDSSUIUJKSVED-UHFFFAOYSA-N","target":"SIRT1","MOA":"SIRT activator","is_touchstone":0,"pubchem_cid":"44240264","NameAliasMer":"SRT-1720","mergeMOA":"SIRT activator","mergeTargets":"SIRT1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Epigenetic regulation of gene expression; FOXO-mediated transcription; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Negative epigenetic regulation of rRNA expression; RNA Polymerase II Transcription; Regulation of FOXO transcriptional activity by acetylation; Regulation of HSF1-mediated heat shock response; SIRT1 negatively regulates rRNA expression"}
{"pert_id":"BRD-K25591257","pert_iname":"resveratrol","canonical_smiles":"Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1","inchi_key":"LUKBXSAWLPMMSZ-UHFFFAOYSA-N","target":"SIRT1; PTGS1; PTGS2","MOA":"SIRT activator; Cytochrome P450 inhibitor","is_touchstone":0,"pubchem_cid":"445154","chembl_id":"CHEMBL165","molregno":103658,"PubChem_ID":445154,"DrugBank_ID":"DB02709","pref_name":"RESVERATROL","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"resveratrol","MOAclue":"Cytochrome P450 inhibitor; SIRT activator","mergeMOA":"SIRT activator; Cytochrome P450 inhibitor","t_gn_sym":"AHR; AKT1; ALOX15; ALOX5; APOA1; APP; ATP5A1; ATP5B; ATP5C1; BACE1; CBR1; CLEC14A; CSNK2A1; ITGA5; ITGB3; KHSRP; MAOA; MAT2B; MTNR1A; MTNR1B; NQO2; NR1I2; NR1I3; PI4K2B; PPARA; PPARG; SCN5A; SIRT1; SIRT5; SLC2A1; SNCA; SULT1B1; TXNRD1; TXNRD2; YARS","mergeTargets":"SIRT1; PTGS1; PTGS2; AHR; AKT1; ALOX15; ALOX5; APOA1; APP; ATP5A1; ATP5B; ATP5C1; BACE1; CBR1; CLEC14A; CSNK2A1; ITGA5; ITGB3; KHSRP; MAOA; MAT2B; MTNR1A; MTNR1B; NQO2; NR1I2; NR1I3; PI4K2B; PPARA; PPARG; SCN5A; SIRT5; SLC2A1; SNCA; SULT1B1; TXNRD1; TXNRD2; YARS","Ntar":37,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; ATF4 activates genes in response to endoplasmic reticulum  stress; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of gene expression by SREBF (SREBP); Adaptive Immune System; Advanced glycosylation endproduct receptor signaling; Amine Oxidase reactions; Amyloid fiber formation; Apoptosis; Arachidonic acid metabolism; Aryl hydrocarbon receptor signalling; Autophagy; Axon guidance; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Binding and Uptake of Ligands by Scavenger Receptors; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of DPAn-6 SPMs; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; COX reactions; CTLA4 inhibitory signaling; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cellular hexose transport; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chylomicron assembly; Chylomicron remodeling; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Condensation of Prometaphase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Cytosolic sulfonation of small molecules; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Deactivation of the beta-catenin transactivating complex; Defective ABCA1 causes TGD; Defective MAOA causes BRUNS; Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1); Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Disease; Diseases of metabolism; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ECM proteoglycans; ESR-mediated signaling; Elastic fibre formation; Endogenous sterols; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Epigenetic regulation of gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FLT3 Signaling; FOXO-mediated transcription; Fatty acid metabolism; Fibronectin matrix formation; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; GPCR ligand binding; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Integration of energy metabolism; Integrin cell surface interactions; Integrin signaling; Interaction between L1 and Ankyrins; Interconversion of nucleotide di- and triphosphates; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; L1CAM interactions; Lactose synthesis; Lysosome Vesicle Biogenesis; M Phase; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates transcription factors; MTOR signalling; Macroautophagy; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of fat-soluble vitamins; Metabolism of ingested H2SeO4 and H2SeO3 into H2Se; Metabolism of ingested MeSeO2H into MeSeH; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of nucleotides; Metabolism of proteins; Metabolism of serotonin; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Methylation; Mitochondrial biogenesis; Mitophagy; Mitotic G1 phase and G1/S transition; Mitotic Prometaphase; Molecules associated with elastic fibres; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative epigenetic regulation of rRNA expression; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Neurodegenerative Diseases; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Non-integrin membrane-ECM interactions; Norepinephrine Neurotransmitter Release Cycle; Nuclear Receptor transcription pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; PECAM1 interactions; PERK regulates gene expression; PI Metabolism; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Paradoxical activation of RAF signaling by kinase inactive BRAF; Peptide ligand-binding receptors; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Phospholipid metabolism; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; Protein folding; Protein localization; RAB GEFs exchange GTP for GDP on RABs; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RORA activates gene expression; ROS sensing by NFE2L2; RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Receptor Mediated Mitophagy; Regulation of FOXO transcriptional activity by acetylation; Regulation of HMOX1 expression and activity; Regulation of HSF1-mediated heat shock response; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PTEN gene transcription; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; S Phase; SIRT1 negatively regulates rRNA expression; SLC transporter disorders; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging of heme from plasma; Selective autophagy; Selenoamino acid metabolism; Sensory Perception; Serotonin clearance from the synaptic cleft; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by ERBB2; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by WNT; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Syndecan interactions; Synthesis of 12-eicosatetraenoic acid derivatives; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); Synthesis of PC; Synthesis of PIPs at the ER membrane; Synthesis of PIPs at the Golgi membrane; Synthesis of PIPs at the early endosome membrane; Synthesis of PIPs at the plasma membrane; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation of white adipocyte differentiation; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of small molecules; Ub-specific processing proteases; Unfolded Protein Response (UPR); Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; Vitamin C (ascorbate) metabolism; WNT mediated activation of DVL; Xenobiotics; eNOS activation; p130Cas linkage to MAPK signaling for integrins; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K80738081","pert_iname":"resveratrol","canonical_smiles":"Oc1ccc(cc1)C=Cc1cc(O)cc(O)c1","inchi_key":"LUKBXSAWLPMMSZ-OWOJBTEDSA-N","target":"SIRT1; PTGS1; PTGS2","MOA":"SIRT activator; Cytochrome P450 inhibitor","is_touchstone":0,"pubchem_cid":"445154","chembl_id":"CHEMBL165","molregno":103658,"PubChem_ID":445154,"DrugBank_ID":"DB02709","pref_name":"RESVERATROL","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"resveratrol","MOAclue":"Cytochrome P450 inhibitor; SIRT activator","mergeMOA":"SIRT activator; Cytochrome P450 inhibitor","t_gn_sym":"AHR; AKT1; ALOX15; ALOX5; APOA1; APP; ATP5A1; ATP5B; ATP5C1; BACE1; CBR1; CLEC14A; CSNK2A1; ITGA5; ITGB3; KHSRP; MAOA; MAT2B; MTNR1A; MTNR1B; NQO2; NR1I2; NR1I3; PI4K2B; PPARA; PPARG; SCN5A; SIRT1; SIRT5; SLC2A1; SNCA; SULT1B1; TXNRD1; TXNRD2; YARS","mergeTargets":"SIRT1; PTGS1; PTGS2; AHR; AKT1; ALOX15; ALOX5; APOA1; APP; ATP5A1; ATP5B; ATP5C1; BACE1; CBR1; CLEC14A; CSNK2A1; ITGA5; ITGB3; KHSRP; MAOA; MAT2B; MTNR1A; MTNR1B; NQO2; NR1I2; NR1I3; PI4K2B; PPARA; PPARG; SCN5A; SIRT5; SLC2A1; SNCA; SULT1B1; TXNRD1; TXNRD2; YARS","Ntar":37,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; ATF4 activates genes in response to endoplasmic reticulum  stress; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of gene expression by SREBF (SREBP); Adaptive Immune System; Advanced glycosylation endproduct receptor signaling; Amine Oxidase reactions; Amyloid fiber formation; Apoptosis; Arachidonic acid metabolism; Aryl hydrocarbon receptor signalling; Autophagy; Axon guidance; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Binding and Uptake of Ligands by Scavenger Receptors; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of DPAn-6 SPMs; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; COX reactions; CTLA4 inhibitory signaling; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cellular hexose transport; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chylomicron assembly; Chylomicron remodeling; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Condensation of Prometaphase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Cytosolic sulfonation of small molecules; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Deactivation of the beta-catenin transactivating complex; Defective ABCA1 causes TGD; Defective MAOA causes BRUNS; Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1); Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Disease; Diseases of metabolism; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ECM proteoglycans; ESR-mediated signaling; Elastic fibre formation; Endogenous sterols; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Epigenetic regulation of gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FLT3 Signaling; FOXO-mediated transcription; Fatty acid metabolism; Fibronectin matrix formation; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; GPCR ligand binding; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Integration of energy metabolism; Integrin cell surface interactions; Integrin signaling; Interaction between L1 and Ankyrins; Interconversion of nucleotide di- and triphosphates; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; L1CAM interactions; Lactose synthesis; Lysosome Vesicle Biogenesis; M Phase; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates transcription factors; MTOR signalling; Macroautophagy; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of fat-soluble vitamins; Metabolism of ingested H2SeO4 and H2SeO3 into H2Se; Metabolism of ingested MeSeO2H into MeSeH; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of nucleotides; Metabolism of proteins; Metabolism of serotonin; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Methylation; Mitochondrial biogenesis; Mitophagy; Mitotic G1 phase and G1/S transition; Mitotic Prometaphase; Molecules associated with elastic fibres; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative epigenetic regulation of rRNA expression; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Neurodegenerative Diseases; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Non-integrin membrane-ECM interactions; Norepinephrine Neurotransmitter Release Cycle; Nuclear Receptor transcription pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; PECAM1 interactions; PERK regulates gene expression; PI Metabolism; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Paradoxical activation of RAF signaling by kinase inactive BRAF; Peptide ligand-binding receptors; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Phospholipid metabolism; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; Protein folding; Protein localization; RAB GEFs exchange GTP for GDP on RABs; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RORA activates gene expression; ROS sensing by NFE2L2; RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Receptor Mediated Mitophagy; Regulation of FOXO transcriptional activity by acetylation; Regulation of HMOX1 expression and activity; Regulation of HSF1-mediated heat shock response; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PTEN gene transcription; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; S Phase; SIRT1 negatively regulates rRNA expression; SLC transporter disorders; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging of heme from plasma; Selective autophagy; Selenoamino acid metabolism; Sensory Perception; Serotonin clearance from the synaptic cleft; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by ERBB2; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by WNT; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Syndecan interactions; Synthesis of 12-eicosatetraenoic acid derivatives; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); Synthesis of PC; Synthesis of PIPs at the ER membrane; Synthesis of PIPs at the Golgi membrane; Synthesis of PIPs at the early endosome membrane; Synthesis of PIPs at the plasma membrane; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation of white adipocyte differentiation; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of small molecules; Ub-specific processing proteases; Unfolded Protein Response (UPR); Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; Vitamin C (ascorbate) metabolism; WNT mediated activation of DVL; Xenobiotics; eNOS activation; p130Cas linkage to MAPK signaling for integrins; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K32536677","pert_iname":"AGK-2","canonical_smiles":"Clc1ccc(Cl)c(c1)c2ccc(/C=C(C#N)/C(=O)Nc3cccc4ncccc34)o2","inchi_key":"SVENPFFEMUOOGK-SDNWHVSQSA-N","target":"SIRT2","MOA":"SIRT inhibitor","is_touchstone":1,"pubchem_cid":"2130404","chembl_id":"CHEMBL224864","molregno":379299,"PubChem_ID":2130404,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AGK-2","MOAclue":"SIRT inhibitor","mergeMOA":"SIRT inhibitor","t_gn_sym":"SIRT2","mergeTargets":"SIRT2","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Initiation of Nuclear Envelope (NE) Reformation; M Phase; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Nuclear Envelope (NE) Reassembly"}
{"pert_id":"BRD-K76964878","pert_iname":"EX-527","canonical_smiles":"NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21","inchi_key":"FUZYTVDVLBBXDL-VIFPVBQESA-N","target":"SIRT1","MOA":"SIRT inhibitor","is_touchstone":0,"pubchem_cid":"5113032","chembl_id":"CHEMBL420311","molregno":331568,"PubChem_ID":5113032,"DrugBank_ID":"DB13978","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EX-527","mergeMOA":"SIRT inhibitor","mergeTargets":"SIRT1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Epigenetic regulation of gene expression; FOXO-mediated transcription; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Negative epigenetic regulation of rRNA expression; RNA Polymerase II Transcription; Regulation of FOXO transcriptional activity by acetylation; Regulation of HSF1-mediated heat shock response; SIRT1 negatively regulates rRNA expression"}
{"pert_id":"BRD-A73908300","pert_iname":"EX-527","canonical_smiles":"NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21","inchi_key":"FUZYTVDVLBBXDL-UHFFFAOYSA-N","target":"SIRT1","MOA":"SIRT inhibitor","is_touchstone":0,"pubchem_cid":"5113032","chembl_id":"CHEMBL420311","molregno":331568,"PubChem_ID":5113032,"DrugBank_ID":"DB13978","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EX-527","mergeMOA":"SIRT inhibitor","mergeTargets":"SIRT1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Epigenetic regulation of gene expression; FOXO-mediated transcription; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Negative epigenetic regulation of rRNA expression; RNA Polymerase II Transcription; Regulation of FOXO transcriptional activity by acetylation; Regulation of HSF1-mediated heat shock response; SIRT1 negatively regulates rRNA expression"}
{"pert_id":"BRD-A67788537","pert_iname":"salermide","canonical_smiles":"CC(C(=O)Nc1cccc(c1)N=Cc1c(O)ccc2ccccc12)c1ccccc1","inchi_key":"HQSSEGBEYORUBY-WPWMEQJKSA-N","target":"SIRT2; SIRT1","MOA":"SIRT inhibitor","is_touchstone":0,"pubchem_cid":"42626405","NameAliasMer":"salermide","mergeMOA":"SIRT inhibitor","mergeTargets":"SIRT2; SIRT1","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Epigenetic regulation of gene expression; FOXO-mediated transcription; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Initiation of Nuclear Envelope (NE) Reformation; M Phase; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Negative epigenetic regulation of rRNA expression; Nuclear Envelope (NE) Reassembly; RNA Polymerase II Transcription; Regulation of FOXO transcriptional activity by acetylation; Regulation of HSF1-mediated heat shock response; SIRT1 negatively regulates rRNA expression"}
{"pert_id":"BRD-A23747351","pert_iname":"sirtinol","canonical_smiles":"CC(NC(=O)c1ccccc1N=Cc1c(O)ccc2ccccc12)c1ccccc1","inchi_key":"UXJFDYIHRJGPFS-WPWMEQJKSA-N","target":"SIRT2; SIRT1","MOA":"SIRT inhibitor","is_touchstone":0,"pubchem_cid":"5717148","NameAliasMer":"sirtinol","mergeMOA":"SIRT inhibitor","mergeTargets":"SIRT2; SIRT1","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Epigenetic regulation of gene expression; FOXO-mediated transcription; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Initiation of Nuclear Envelope (NE) Reformation; M Phase; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Negative epigenetic regulation of rRNA expression; Nuclear Envelope (NE) Reassembly; RNA Polymerase II Transcription; Regulation of FOXO transcriptional activity by acetylation; Regulation of HSF1-mediated heat shock response; SIRT1 negatively regulates rRNA expression"}
{"pert_id":"BRD-K33336844","pert_iname":"cryptotanshinone","canonical_smiles":"C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C","inchi_key":"GVKKJJOMQCNPGB-JTQLQIEISA-N","target":"STAT3","MOA":"STAT inhibitor; Acetylcholinesterase inhibitor","NameAliasMer":"cryptotanshinone","mergeMOA":"STAT inhibitor; Acetylcholinesterase inhibitor","mergeTargets":"STAT3","Ntar":1,"isLAD":true,"Target_pathway":"Apoptosis; Association of TriC/CCT with target proteins during biosynthesis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; FGFR1 mutant receptor activation; Growth hormone receptor signaling; Immune System; Inactivation of CSF3 (G-CSF) signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-35 Signalling; Interleukin-37 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; Intrinsic Pathway for Apoptosis; MET activates STAT3; Metabolism of proteins; Nuclear events stimulated by ALK signaling in cancer; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTK6 Activates STAT3; Programmed Cell Death; Protein folding; STAT3 nuclear events downstream of ALK signaling; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by CSF3 (G-CSF); Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signalling to STAT3; Transcriptional regulation of granulopoiesis; Transcriptional regulation of pluripotent stem cells"}
{"pert_id":"BRD-K14529030","pert_iname":"meisoindigo","canonical_smiles":"CN1C(=O)C(c2ccccc12)=C1C(=O)Nc2ccccc12","inchi_key":"QNOCRUSVMMAKSC-CCEZHUSRSA-N","target":"STAT3","MOA":"STAT inhibitor","NameAliasMer":"meisoindigo","mergeMOA":"STAT inhibitor","mergeTargets":"STAT3","Ntar":1,"isLAD":false,"Target_pathway":"Apoptosis; Association of TriC/CCT with target proteins during biosynthesis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; FGFR1 mutant receptor activation; Growth hormone receptor signaling; Immune System; Inactivation of CSF3 (G-CSF) signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-35 Signalling; Interleukin-37 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; Intrinsic Pathway for Apoptosis; MET activates STAT3; Metabolism of proteins; Nuclear events stimulated by ALK signaling in cancer; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTK6 Activates STAT3; Programmed Cell Death; Protein folding; STAT3 nuclear events downstream of ALK signaling; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by CSF3 (G-CSF); Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signalling to STAT3; Transcriptional regulation of granulopoiesis; Transcriptional regulation of pluripotent stem cells"}
{"pert_id":"BRD-K35960502","pert_iname":"niclosamide","canonical_smiles":"Oc1ccc(Cl)cc1C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O","inchi_key":"RJMUSRYZPJIFPJ-UHFFFAOYSA-N","target":"STAT3","MOA":"STAT inhibitor; DNA replication inhibitor","is_touchstone":1,"pubchem_cid":"4477","chembl_id":"CHEMBL1448","molregno":378218,"PubChem_ID":4477,"DrugBank_ID":"DB06803","pref_name":"NICLOSAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"availability_type":0,"indication_class":"Anthelmintic","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"niclosamide","MOAclue":"DNA replication inhibitor; STAT inhibitor","mergeMOA":"STAT inhibitor; DNA replication inhibitor; DNA inhibitor","t_gn_sym":"STAT3","mergeTargets":"STAT3","Ntar":1,"isLAD":true,"Target_pathway":"Apoptosis; Association of TriC/CCT with target proteins during biosynthesis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; FGFR1 mutant receptor activation; Growth hormone receptor signaling; Immune System; Inactivation of CSF3 (G-CSF) signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-35 Signalling; Interleukin-37 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; Intrinsic Pathway for Apoptosis; MET activates STAT3; Metabolism of proteins; Nuclear events stimulated by ALK signaling in cancer; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PTK6 Activates STAT3; Programmed Cell Death; Protein folding; STAT3 nuclear events downstream of ALK signaling; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by CSF3 (G-CSF); Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signalling to STAT3; Transcriptional regulation of granulopoiesis; Transcriptional regulation of pluripotent stem cells"}
{"pert_id":"BRD-A61767428","pert_iname":"ursolic-acid","canonical_smiles":"C[C@@H]1C[C@H](C2CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]2[C@@H]1C)C(O)=O","inchi_key":"FZRIRHAXJWMMFP-PYQRESMBSA-N","target":"HSD11B1; PTPN1","MOA":"STAT inhibitor; ATPase inhibitor; Caspase inhibitor; HIV protease inhibitor; NFKB pathway inhibitor; Lipid peroxidase inhibitor; Steryl sulfatase inhibitor; Acetylcholinesterase inhibitor; Tyrosine phosphatase inhibitor; Quorum sensing signaling modulator; 11-beta hydroxysteroid dehydrogenase inhibitor","is_touchstone":0,"pubchem_cid":"64945","chembl_id":"CHEMBL169","molregno":201200,"PubChem_ID":64945,"DrugBank_ID":"DB15588","pref_name":"URSOLIC ACID","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"ursolic-acid","mergeMOA":"STAT inhibitor; ATPase inhibitor; Caspase inhibitor; HIV protease inhibitor; NFKB pathway inhibitor; Lipid peroxidase inhibitor; Steryl sulfatase inhibitor; Acetylcholinesterase inhibitor; Tyrosine phosphatase inhibitor; Quorum sensing signaling modulator; 11-beta hydroxysteroid dehydrogenase inhibitor","mergeTargets":"HSD11B1; PTPN1","Ntar":2,"isLAD":true,"Target_pathway":"Cytokine Signaling in Immune system; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Growth hormone receptor signaling; Hemostasis; Immune System; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Negative regulation of MET activity; PTK6 Down-Regulation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RNA Polymerase II Transcription; Regulation of IFNA signaling; Regulation of IFNG signaling; Signal Transduction; Signaling by MET; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K68185022","pert_iname":"ursolic-acid","canonical_smiles":"C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C)C(=O)O","inchi_key":"WCGUUGGRBIKTOS-GPOJBZKASA-N","target":"HSD11B1; PTPN1","MOA":"STAT inhibitor; ATPase inhibitor; Caspase inhibitor; HIV protease inhibitor; NFKB pathway inhibitor; Lipid peroxidase inhibitor; Steryl sulfatase inhibitor; Acetylcholinesterase inhibitor; Tyrosine phosphatase inhibitor; Quorum sensing signaling modulator; 11-beta hydroxysteroid dehydrogenase inhibitor","is_touchstone":0,"pubchem_cid":"64945","chembl_id":"CHEMBL169","molregno":201200,"PubChem_ID":64945,"DrugBank_ID":"DB15588","pref_name":"URSOLIC ACID","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"ursolic-acid","mergeMOA":"STAT inhibitor; ATPase inhibitor; Caspase inhibitor; HIV protease inhibitor; NFKB pathway inhibitor; Lipid peroxidase inhibitor; Steryl sulfatase inhibitor; Acetylcholinesterase inhibitor; Tyrosine phosphatase inhibitor; Quorum sensing signaling modulator; 11-beta hydroxysteroid dehydrogenase inhibitor","mergeTargets":"HSD11B1; PTPN1","Ntar":2,"isLAD":true,"Target_pathway":"Cytokine Signaling in Immune system; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Growth hormone receptor signaling; Hemostasis; Immune System; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Negative regulation of MET activity; PTK6 Down-Regulation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RNA Polymerase II Transcription; Regulation of IFNA signaling; Regulation of IFNG signaling; Signal Transduction; Signaling by MET; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A45889380","pert_iname":"mepacrine","canonical_smiles":"CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12","inchi_key":"GPKJTRJOBQGKQK-UHFFFAOYSA-N","target":"TP53","MOA":"TP53 activator; NFKB pathway inhibitor; Cytokine production inhibitor","is_touchstone":1,"pubchem_cid":"237","chembl_id":"CHEMBL7568","molregno":2355,"PubChem_ID":237,"DrugBank_ID":"DB01103","pref_name":"QUINACRINE","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-crine","usan_stem_definition":"acridine derivatives","withdrawn_flag":0,"NameAliasMer":"mepacrine","MOAclue":"Cytokine production inhibitor; NFkB pathway inhibitor; TP53 activator","mergeMOA":"TP53 activator; NFKB pathway inhibitor; Cytokine production inhibitor; NFkB pathway inhibitor","t_gn_sym":"AKT1; MTOR; NFKB1; PLA2G1B; PLA2G2A; PLA2G2D; PLA2G4A; PLA2G6; PLCL1; TP53","mergeTargets":"TP53; AKT1; MTOR; NFKB1; PLA2G1B; PLA2G2A; PLA2G2D; PLA2G4A; PLA2G6; PLCL1","Ntar":10,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of NF-kappaB in B cells; Activation of NOXA and translocation to mitochondria; Activation of PUMA and translocation to mitochondria; Acyl chain remodeling of CL; Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Adaptive Immune System; Amino acids regulate mTORC1; Antimicrobial peptides; Apoptosis; Arachidonic acid metabolism; Association of TriC/CCT with target proteins during biosynthesis; Autodegradation of the E3 ubiquitin ligase COP1; Autophagy; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; COPI-independent Golgi-to-ER retrograde traffic; CTLA4 inhibitory signaling; Ca-dependent events; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Deubiquitination; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Energy dependent regulation of mTOR by LKB1-AMPK; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated NF-kB activation; FLT3 Signaling; FOXO-mediated transcription; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of Senescence-Associated Heterochromatin Foci (SAHF); G alpha (i) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Golgi-to-ER retrograde transport; HCMV Early Events; HCMV Infection; HSF1-dependent transactivation; Hemostasis; Hydrolysis of LPC; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Integrin signaling; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Loss of Function of TP53 in Cancer; Loss of function of TP53 in cancer due to loss of tetramerization ability; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MTOR signalling; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Opioid Signalling; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PI5P Regulates TP53 Acetylation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKMTs methylate histone lysines; PLC beta mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Phospholipid metabolism; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Programmed Cell Death; Protein folding; Purinergic signaling in leishmaniasis infection; Pyroptosis; RAB GEFs exchange GTP for GDP on RABs; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; RUNX3 regulates CDKN1A transcription; Rab regulation of trafficking; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulated Necrosis; Regulated proteolysis of p75NTR; Regulation of PTEN gene transcription; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Role of phospholipids in phagocytosis; S Phase; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription factors; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal amplification; Signaling by ERBB2; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Stabilization of p53; Synthesis of PA; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The NLRP3 inflammasome; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Ub-specific processing proteases; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; ZBP1(DAI) mediated induction of type I IFNs; eNOS activation; mTORC1-mediated signalling; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB; phospho-PLA2 pathway"}
{"pert_id":"BRD-K49071277","pert_iname":"securinine","canonical_smiles":"O=C1O[C@@]23C[C@@H](C=CC2=C1)N1CCCC[C@H]31","inchi_key":"SWZMSZQQJRKFBP-WZRBSPASSA-N","target":"GABRA1","MOA":"TP53 activator; GABA receptor antagonist","is_touchstone":1,"pubchem_cid":"6338099","chembl_id":"CHEMBL1529147","molregno":953031,"PubChem_ID":6338099,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"securinine","MOAclue":"GABA receptor antagonist; TP53 activator","mergeMOA":"TP53 activator; GABA receptor antagonist","mergeTargets":"GABRA1","Ntar":1,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A25775766","pert_iname":"securinine","canonical_smiles":"O=C1OC2(C[C@H]3C=CC2=C1)[C@H]4CCCCN34","inchi_key":"SWZMSZQQJRKFBP-KKPNGEORSA-N","target":"GABRA1","MOA":"TP53 activator; GABA receptor antagonist","is_touchstone":1,"pubchem_cid":"6338099","chembl_id":"CHEMBL1529147","molregno":953031,"PubChem_ID":6338099,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"securinine","MOAclue":"GABA receptor antagonist; TP53 activator","mergeMOA":"TP53 activator; GABA receptor antagonist","mergeTargets":"GABRA1","Ntar":1,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K66874953","pert_iname":"pifithrin-alpha","canonical_smiles":"Cc1ccc(cc1)C(=O)Cn1c2CCCCc2sc1=N","inchi_key":"OLTZHXYLLRJLST-UHFFFAOYSA-N","target":"TP53","MOA":"TP53 inhibitor","is_touchstone":1,"pubchem_cid":"4817","chembl_id":"CHEMBL198759","molregno":329136,"PubChem_ID":4817,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"pifithrin-alpha","MOAclue":"TP53 inhibitor","mergeMOA":"TP53 inhibitor","t_gn_sym":"TP53","mergeTargets":"TP53","Ntar":1,"isLAD":false,"Target_pathway":"Activation of BH3-only proteins; Activation of NOXA and translocation to mitochondria; Activation of PUMA and translocation to mitochondria; Apoptosis; Association of TriC/CCT with target proteins during biosynthesis; Autodegradation of the E3 ubiquitin ligase COP1; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Cytokine Signaling in Immune system; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Deubiquitination; Disease; Diseases of programmed cell death; Factors involved in megakaryocyte development and platelet production; Formation of Senescence-Associated Heterochromatin Foci (SAHF); G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Loss of Function of TP53 in Cancer; Loss of function of TP53 in cancer due to loss of tetramerization ability; Metabolism of proteins; Mitotic G2-G2/M phases; Oncogene Induced Senescence; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PTEN Regulation; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Programmed Cell Death; Protein folding; Pyroptosis; RNA Polymerase II Transcription; RUNX3 regulates CDKN1A transcription; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulated Necrosis; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression; Regulation of TP53 Expression and Degradation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription factors; Signal Transduction; Signaling by Interleukins; Signaling by NOTCH; Stabilization of p53; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX3; Ub-specific processing proteases; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K71221037","pert_iname":"birinapant","canonical_smiles":"CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1[nH]c2cc(F)ccc2c1C[C@@H]1C[C@H](O)CN1C(=O)[C@H](CC)NC(=O)[C@H](C)NC","inchi_key":"PKWRMUKBEYJEIX-DXXQBUJASA-N","target":"BIRC2; XIAP","MOA":"XIAP inhibitor","NameAliasMer":"birinapant","mergeMOA":"XIAP inhibitor","mergeTargets":"BIRC2; XIAP","Ntar":2,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Deubiquitination; Formation of apoptosome; IKK complex recruitment mediated by RIP1; Immune System; Innate Immune System; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Metabolism of proteins; MyD88-independent TLR4 cascade; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PIP3 activates AKT signaling; PTEN Regulation; Post-translational protein modification; Programmed Cell Death; RIPK1-mediated regulated necrosis; Regulated Necrosis; Regulation of PTEN localization; Regulation of PTEN stability and activity; Regulation of TNFR1 signaling; Regulation of necroptotic cell death; Regulation of the apoptosome activity; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by WNT; TCF dependent signaling in response to WNT; TICAM1, RIP1-mediated IKK complex recruitment; TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR2 non-canonical NF-kB pathway; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Ub-specific processing proteases"}
{"pert_id":"BRD-A05680309","pert_iname":"BRD-A05680309","canonical_smiles":"CNC(C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC2CCCc3ccccc23","inchi_key":"POKZVJVCUGVHME-UHFFFAOYSA-N","target":"XIAP; CASP8","MOA":"XIAP inhibitor; Caspase activator","is_touchstone":0,"pubchem_cid":"44143239","chembl_id":"CHEMBL1434521","molregno":858405,"PubChem_ID":44143239,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-A05680309","mergeMOA":"XIAP inhibitor; Caspase activator","mergeTargets":"XIAP; CASP8","Ntar":2,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Activation, myristolyation of BID and translocation to mitochondria; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; C-type lectin receptors (CLRs); CASP8 activity is inhibited; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cytochrome c-mediated apoptotic response; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Defective RIPK1-mediated regulated necrosis; Dimerization of procaspase-8; Disease; Diseases of programmed cell death; FasL/ CD95L signaling; Formation of apoptosome; Immune System; Innate Immune System; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Microbial modulation of RIPK1-mediated regulated necrosis; MyD88-independent TLR4 cascade; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PIP3 activates AKT signaling; PTEN Regulation; Programmed Cell Death; RIPK1-mediated regulated necrosis; Regulated Necrosis; Regulation by c-FLIP; Regulation of PTEN localization; Regulation of PTEN stability and activity; Regulation of TNFR1 signaling; Regulation of necroptotic cell death; Regulation of the apoptosome activity; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by WNT; TCF dependent signaling in response to WNT; TLR3-mediated TICAM1-dependent programmed cell death; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TRAIL  signaling; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-A61189834","pert_iname":"BRD-A61189834","canonical_smiles":"CNC(C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)Nc1ccc2[nH]ccc2c1","inchi_key":"CPJCDIAPGXTNBU-UHFFFAOYSA-N","target":"XIAP","MOA":"XIAP inhibitor","is_touchstone":0,"pubchem_cid":"46948703","chembl_id":"CHEMBL2362913","molregno":1540102,"PubChem_ID":46948703,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-A61189834","mergeMOA":"XIAP inhibitor","mergeTargets":"XIAP","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptotic factor-mediated response; Cytochrome c-mediated apoptotic response; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Formation of apoptosome; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; PIP3 activates AKT signaling; PTEN Regulation; Programmed Cell Death; RIPK1-mediated regulated necrosis; Regulated Necrosis; Regulation of PTEN localization; Regulation of PTEN stability and activity; Regulation of TNFR1 signaling; Regulation of necroptotic cell death; Regulation of the apoptosome activity; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by WNT; TCF dependent signaling in response to WNT; TNF signaling; TNFR1-induced NFkappaB signaling pathway"}
{"pert_id":"BRD-A69470004","pert_iname":"BRD-A69470004","canonical_smiles":"CC(C)C(NC(=O)C(C)N)C(=O)N1CCCC1C(=O)NC(c2ccccc2)c3ccccc3","inchi_key":"WKJJKOCFFPMSNU-UHFFFAOYSA-N","target":"XIAP","MOA":"XIAP inhibitor","is_touchstone":0,"pubchem_cid":"44143243","chembl_id":"CHEMBL1534026","molregno":957910,"PubChem_ID":44143243,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-A69470004","mergeMOA":"XIAP inhibitor","mergeTargets":"XIAP","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptotic factor-mediated response; Cytochrome c-mediated apoptotic response; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Formation of apoptosome; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; PIP3 activates AKT signaling; PTEN Regulation; Programmed Cell Death; RIPK1-mediated regulated necrosis; Regulated Necrosis; Regulation of PTEN localization; Regulation of PTEN stability and activity; Regulation of TNFR1 signaling; Regulation of necroptotic cell death; Regulation of the apoptosome activity; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by WNT; TCF dependent signaling in response to WNT; TNF signaling; TNFR1-induced NFkappaB signaling pathway"}
{"pert_id":"BRD-A94297859","pert_iname":"BRD-A94297859","canonical_smiles":"CNC(C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)Nc1cccc2ccccc12","inchi_key":"JSZPIOJRNMIRQD-UHFFFAOYSA-N","target":"XIAP","MOA":"XIAP inhibitor","is_touchstone":0,"pubchem_cid":"46948705","chembl_id":"CHEMBL1884359","molregno":1224930,"PubChem_ID":46948705,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-A94297859","mergeMOA":"XIAP inhibitor","mergeTargets":"XIAP","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptotic factor-mediated response; Cytochrome c-mediated apoptotic response; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Formation of apoptosome; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; PIP3 activates AKT signaling; PTEN Regulation; Programmed Cell Death; RIPK1-mediated regulated necrosis; Regulated Necrosis; Regulation of PTEN localization; Regulation of PTEN stability and activity; Regulation of TNFR1 signaling; Regulation of necroptotic cell death; Regulation of the apoptosome activity; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by WNT; TCF dependent signaling in response to WNT; TNF signaling; TNFR1-induced NFkappaB signaling pathway"}
{"pert_id":"BRD-A97035593","pert_iname":"BRD-A97035593","canonical_smiles":"CNC(C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NNc2ccccc2","inchi_key":"OIAFZXFQHCIAJL-UHFFFAOYSA-N","target":"XIAP","MOA":"XIAP inhibitor","is_touchstone":0,"pubchem_cid":"44143237","chembl_id":"CHEMBL1720189","molregno":1100920,"PubChem_ID":44143237,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-A97035593","mergeMOA":"XIAP inhibitor","mergeTargets":"XIAP","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptotic factor-mediated response; Cytochrome c-mediated apoptotic response; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Formation of apoptosome; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; PIP3 activates AKT signaling; PTEN Regulation; Programmed Cell Death; RIPK1-mediated regulated necrosis; Regulated Necrosis; Regulation of PTEN localization; Regulation of PTEN stability and activity; Regulation of TNFR1 signaling; Regulation of necroptotic cell death; Regulation of the apoptosome activity; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by WNT; TCF dependent signaling in response to WNT; TNF signaling; TNFR1-induced NFkappaB signaling pathway"}
{"pert_id":"BRD-K71427192","pert_iname":"BRD-K71427192","canonical_smiles":"CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12","inchi_key":"NUXOKPCTWFCPBI-DEYYWGMASA-N","target":"XIAP","MOA":"XIAP inhibitor","is_touchstone":0,"pubchem_cid":"44176347","chembl_id":"CHEMBL1617615","molregno":1040566,"PubChem_ID":44176347,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K71427192","mergeMOA":"XIAP inhibitor","mergeTargets":"XIAP","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptotic factor-mediated response; Cytochrome c-mediated apoptotic response; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Formation of apoptosome; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; PIP3 activates AKT signaling; PTEN Regulation; Programmed Cell Death; RIPK1-mediated regulated necrosis; Regulated Necrosis; Regulation of PTEN localization; Regulation of PTEN stability and activity; Regulation of TNFR1 signaling; Regulation of necroptotic cell death; Regulation of the apoptosome activity; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by WNT; TCF dependent signaling in response to WNT; TNF signaling; TNFR1-induced NFkappaB signaling pathway"}
{"pert_id":"BRD-K55512740","pert_iname":"MK-8033","canonical_smiles":"Cn1cc(cn1)-c1cnc2ccc3ccc(CS(=O)(=O)NCc4ccccn4)cc3c(=O)c2c1","inchi_key":"VMJFTOSOFDEKTM-UHFFFAOYSA-N","target":"MET","MOA":"C-Met inhibitor","NameAliasMer":"MK-8033","mergeMOA":"C-Met inhibitor","mergeTargets":"MET","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Intracellular signaling by second messengers; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by MET; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K73319509","pert_iname":"PF-04217903","canonical_smiles":"OCCn1cc(cn1)-c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1","inchi_key":"PDMUGYOXRHVNMO-UHFFFAOYSA-N","target":"MET","MOA":"C-Met inhibitor","is_touchstone":1,"pubchem_cid":"17754438","chembl_id":"CHEMBL2001019","molregno":1322310,"PubChem_ID":17754438,"DrugBank_ID":"DB12848","pref_name":"PF-04217903","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Hepatocyte growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"PF-04217903","MOAclue":"c-Met inhibitor","mergeMOA":"C-Met inhibitor; c-Met inhibitor; Hepatocyte growth factor receptor inhibitor","t_gn_sym":"MET","mergeTargets":"MET","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Intracellular signaling by second messengers; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by MET; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K95435023","pert_iname":"PHA-665752","canonical_smiles":"Cc1[nH]c(C=C2/C(=O)Nc3ccc(cc23)S(=O)(=O)Cc2c(Cl)cccc2Cl)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1","inchi_key":"OYONTEXKYJZFHA-SSHUPFPWSA-N","target":"MET","MOA":"C-Met inhibitor","is_touchstone":1,"pubchem_cid":"10461815","chembl_id":"CHEMBL450786","molregno":447415,"PubChem_ID":10461815,"pref_name":"PHA-665752","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PHA-665752","MOAclue":"c-Met inhibitor","mergeMOA":"C-Met inhibitor; c-Met inhibitor","t_gn_sym":"BMP2K; CAMKK1; CAMKK2; DDR1; GRK7; HIPK1; HIPK3; MAP3K19; MAP4K5; MET; SRPK1; TAOK3","mergeTargets":"MET; BMP2K; CAMKK1; CAMKK2; DDR1; GRK7; HIPK1; HIPK3; MAP3K19; MAP4K5; SRPK1; TAOK3","Ntar":12,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Axon guidance; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Cardiac conduction; Constitutive Signaling by Aberrant PI3K in Cancer; DAG and IP3 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Extracellular matrix organization; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Intracellular signaling by second messengers; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Muscle contraction; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Non-integrin membrane-ECM interactions; Opioid Signalling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; Physiological factors; Post NMDA receptor activation events; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RHO GTPase cycle; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; SARS-CoV Infections; SARS-CoV-2 Infection; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by MET; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transmission across Chemical Synapses; Visual phototransduction; YAP1- and WWTR1 (TAZ)-stimulated gene expression"}
{"pert_id":"BRD-K66847579","pert_iname":"WZ-7043","canonical_smiles":"CCN(CC)CCCCNc1ncc2CN(C(=O)N(C)c2n1)c1c(Cl)c(OC)cc(OC)c1Cl","inchi_key":"NHOUHWHGHAFDOP-UHFFFAOYSA-N","target":"CSF1R","MOA":"CSF1R inhibitor","is_touchstone":0,"pubchem_cid":"73265276","NameAliasMer":"WZ-7043","mergeMOA":"CSF1R inhibitor","mergeTargets":"CSF1R","Ntar":1,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Other interleukin signaling; RNA Polymerase II Transcription; Signaling by Interleukins; Transcriptional Regulation by VENTX"}
{"pert_id":"BRD-K97010173","pert_iname":"deferasirox","canonical_smiles":"OC(=O)c1ccc(cc1)-n1nc(nc1-c1ccccc1O)-c1ccccc1O","inchi_key":"BOFQWVMAQOTZIW-UHFFFAOYSA-N","target":"CYP3A4","MOA":"Chelating agent","NameAliasMer":"deferasirox","mergeMOA":"Chelating agent","mergeTargets":"CYP3A4","Ntar":1,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytochrome P450 - arranged by substrate type; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Xenobiotics"}
{"pert_id":"BRD-K06878038","pert_iname":"deferiprone","canonical_smiles":"Cc1c(O)c(=O)ccn1C","inchi_key":"TZXKOCQBRNJULO-UHFFFAOYSA-N","target":"UGT1A6","MOA":"Chelating agent","is_touchstone":1,"pubchem_cid":"2972","chembl_id":"CHEMBL70927","molregno":112090,"PubChem_ID":2972,"DrugBank_ID":"DB08826","pref_name":"DEFERIPRONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2008,"availability_type":1,"withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"deferiprone","MOAclue":"Chelating agent","mergeMOA":"Chelating agent; Unknown","t_gn_sym":"CYP4F2; TF","mergeTargets":"UGT1A6; CYP4F2; TF","Ntar":3,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Eicosanoids; Fatty acid metabolism; Fatty acids; Glucuronidation; Hemostasis; Iron uptake and transport; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Miscellaneous substrates; NGF-stimulated transcription; Nuclear Events (kinase and transcription factor activation); Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of Leukotrienes (LT) and Eoxins (EX); Transferrin endocytosis and recycling; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K88701661","pert_iname":"dimercaptosuccinic-acid","canonical_smiles":"OC(=O)[C@@H](S)[C@@H](S)C(O)=O","inchi_key":"ACTRVOBWPAIOHC-XIXRPRMCSA-N","target":"DNMT1","MOA":"Chelating agent","is_touchstone":1,"pubchem_cid":"2724354","chembl_id":"CHEMBL1201073","molregno":675024,"PubChem_ID":2724354,"DrugBank_ID":"DB00566","pref_name":"SUCCIMER","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1991,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"availability_type":1,"usan_stem":"-mer","usan_stem_definition":"polymers","indication_class":"Diagnostic Aid","withdrawn_flag":0,"mechanism_of_action":"Lead chelating agent","action_type":"CHELATING AGENT","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dimercaptosuccinic-acid","MOAclue":"Chelating agent","mergeMOA":"Chelating agent; Lead chelating agent","t_gn_sym":"DNMT1","mergeTargets":"DNMT1","Ntar":1,"isLAD":false,"Target_pathway":"DNA methylation; Defective pyroptosis; Disease; Diseases of programmed cell death; Epigenetic regulation of gene expression; Gene expression (Transcription); Metabolism of proteins; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; PRC2 methylates histones and DNA; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins"}
{"pert_id":"BRD-K00959089","pert_iname":"thenoyltrifluoroacetone","canonical_smiles":"FC(F)(F)C(=O)CC(=O)c1cccs1","inchi_key":"TXBBUSUXYMIVOS-UHFFFAOYSA-N","target":"CES1","MOA":"Chelating agent","is_touchstone":1,"pubchem_cid":"5601","chembl_id":"CHEMBL1236433","molregno":698783,"PubChem_ID":5601,"DrugBank_ID":"DB04795","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"thenoyltrifluoroacetone","MOAclue":"Chelating agent","mergeMOA":"Chelating agent","t_gn_sym":"CES1; PPARA; SDHA","mergeTargets":"CES1; PPARA; SDHA","Ntar":3,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Citric acid cycle (TCA cycle); Cytoprotection by HMOX1; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Peptide hormone metabolism; Phase I - Functionalization of compounds; Post-translational protein modification; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K26531771","pert_iname":"EPZ-5676","canonical_smiles":"CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1","inchi_key":"LXFOLMYKSYSZQS-LURJZOHASA-N","target":"DOT1L","MOA":"DOT1L inhibitor","NameAliasMer":"EPZ-5676","mergeMOA":"DOT1L inhibitor","t_gn_sym":"DOT1L","mergeTargets":"DOT1L","Ntar":1,"isLAD":false,"Target_pathway":"Chromatin modifying enzymes; Chromatin organization; PKMTs methylate histone lysines"}
{"pert_id":"BRD-K63457253","pert_iname":"EPZ-5676","canonical_smiles":"CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1","inchi_key":"LXFOLMYKSYSZQS-JTBNCTPPSA-N","target":"DOT1L","MOA":"DOT1L inhibitor","NameAliasMer":"EPZ-5676","mergeMOA":"DOT1L inhibitor","t_gn_sym":"DOT1L","mergeTargets":"DOT1L","Ntar":1,"isLAD":false,"Target_pathway":"Chromatin modifying enzymes; Chromatin organization; PKMTs methylate histone lysines"}
{"pert_id":"BRD-K05870596","pert_iname":"XMD-1499","canonical_smiles":"COc1cc(ccc1Nc1nc(N)c(s1)C(=O)c1c(Cl)cccc1Cl)N1CCN(C)CC1","inchi_key":"UISRWLSAXIOCND-UHFFFAOYSA-N","target":"EPHB3","MOA":"EPHB3 inhibitor","is_touchstone":0,"pubchem_cid":"73265211","NameAliasMer":"XMD-1499","mergeMOA":"EPHB3 inhibitor","mergeTargets":"EPHB3","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Developmental Biology; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; Ephrin signaling; Nervous system development"}
{"pert_id":"BRD-A52627843","pert_iname":"thiostrepton","canonical_smiles":"CCC(C)[C@@H]1N[C@@H]2C=Cc3c(cc(nc3[C@H]2O)C(=O)O[C@H](C)[C@@H]2NC(=O)c3csc(n3)[C@@H](NC(=O)[C@H]3CSC(=N3)C(NC(=O)[C@@H](NC(=O)c3csc(n3)[C@]3(CCC(=N[C@H]3c3csc2n3)c2nc(cs2)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC1=O)[C@@H](C)O)=CC)[C@@](C)(O)[C@@H](C)O)[C@H](C)O","inchi_key":"NSFFHOGKXHRQEW-MWCLUCFNSA-N","target":"FOXM1","MOA":"FOXM1 inhibitor; Protein synthesis inhibitor","is_touchstone":1,"pubchem_cid":"16129995","NameAliasMer":"thiostrepton","MOAclue":"FOXM1 inhibitor; Protein synthesis inhibitor","mergeMOA":"FOXM1 inhibitor; Protein synthesis inhibitor","t_gn_sym":"FOXM1","mergeTargets":"FOXM1","Ntar":1,"isLAD":true,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Cyclin A/B1/B2 associated events during G2/M transition; G2/M Transition; Mitotic G2-G2/M phases; Polo-like kinase mediated events"}
{"pert_id":"BRD-A20697603","pert_iname":"thiostrepton","canonical_smiles":"CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C2NC(=O)c3csc(n3)C(NC(=O)C3CSC(=N3)C(NC(=O)C(NC(=O)c3csc(n3)C3(CCC(=NC3c3csc2n3)c2nc(cs2)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC1=O)C(C)O)=C/C)C(C)(O)C(C)O)C(C)O","inchi_key":"NSFFHOGKXHRQEW-DVRIZHICSA-N","target":"FOXM1","MOA":"FOXM1 inhibitor; Protein synthesis inhibitor","is_touchstone":1,"pubchem_cid":"16129995","NameAliasMer":"thiostrepton","MOAclue":"FOXM1 inhibitor; Protein synthesis inhibitor","mergeMOA":"FOXM1 inhibitor; Protein synthesis inhibitor","t_gn_sym":"FOXM1","mergeTargets":"FOXM1","Ntar":1,"isLAD":true,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Cyclin A/B1/B2 associated events during G2/M transition; G2/M Transition; Mitotic G2-G2/M phases; Polo-like kinase mediated events"}
{"pert_id":"BRD-K67860401","pert_iname":"AR-A014418","canonical_smiles":"COc1ccc(CNC(=O)Nc2ncc(s2)[N+]([O-])=O)cc1","inchi_key":"YAEMHJKFIIIULI-UHFFFAOYSA-N","target":"GSK3B","MOA":"GSK-3 inhibitor","is_touchstone":1,"pubchem_cid":"448014","chembl_id":"CHEMBL259850","molregno":430532,"PubChem_ID":448014,"DrugBank_ID":"DB01950","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AR-A014418","MOAclue":"Glycogen synthase kinase inhibitor","mergeMOA":"GSK-3 inhibitor; Glycogen synthase kinase inhibitor","t_gn_sym":"GSK3B","mergeTargets":"GSK3B","Ntar":1,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin phosphorylation cascade; CRMPs in Sema3A signaling; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Epigenetic regulation of gene expression; GLI3 is processed to GLI3R by the proteasome; Gene expression (Transcription); Generic Transcription Pathway; Hedgehog 'off' state; Infectious disease; Intracellular signaling by second messengers; Maturation of nucleoprotein; Nervous system development; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Positive epigenetic regulation of rRNA expression; RNA Polymerase II Transcription; Regulation of HSF1-mediated heat shock response; Regulation of RUNX2 expression and activity; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Semaphorin interactions; Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by WNT; Signaling by WNT in cancer; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Truncations of AMER1 destabilize the destruction complex; Ubiquitin-dependent degradation of Cyclin D"}
{"pert_id":"BRD-K69241845","pert_iname":"IM-12","canonical_smiles":"CN1C(=O)C(NCCc2ccc(F)cc2)=C(C1=O)c1c(C)[nH]c2ccccc12","inchi_key":"ZKJAZFUFPPSFCO-UHFFFAOYSA-N","target":"GSK3B","MOA":"GSK-3 inhibitor","is_touchstone":0,"pubchem_cid":"25209788","chembl_id":"CHEMBL1254896","molregno":704364,"PubChem_ID":25209788,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"IM-12","mergeMOA":"GSK-3 inhibitor","mergeTargets":"GSK3B","Ntar":1,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin phosphorylation cascade; CRMPs in Sema3A signaling; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Epigenetic regulation of gene expression; GLI3 is processed to GLI3R by the proteasome; Gene expression (Transcription); Generic Transcription Pathway; Hedgehog 'off' state; Infectious disease; Intracellular signaling by second messengers; Maturation of nucleoprotein; Nervous system development; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Positive epigenetic regulation of rRNA expression; RNA Polymerase II Transcription; Regulation of HSF1-mediated heat shock response; Regulation of RUNX2 expression and activity; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Semaphorin interactions; Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by WNT; Signaling by WNT in cancer; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Truncations of AMER1 destabilize the destruction complex; Ubiquitin-dependent degradation of Cyclin D"}
{"pert_id":"BRD-K59184148","pert_iname":"SB-216763","canonical_smiles":"Cn1cc(C2=C(C(=O)NC2=O)c2ccc(Cl)cc2Cl)c2ccccc12","inchi_key":"JCSGFHVFHSKIJH-UHFFFAOYSA-N","target":"GSK3B","MOA":"GSK-3 inhibitor","is_touchstone":1,"pubchem_cid":"176158","chembl_id":"CHEMBL102714","molregno":169962,"PubChem_ID":176158,"pref_name":"SB-216763","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-216763","MOAclue":"Glycogen synthase kinase inhibitor","mergeMOA":"GSK-3 inhibitor; Glycogen synthase kinase inhibitor","t_gn_sym":"CDK2; GSK3A; GSK3B","mergeTargets":"GSK3B; CDK2; GSK3A","Ntar":3,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; APC/C-mediated degradation of cell cycle proteins; AXIN missense mutants destabilize the destruction complex; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of ATR in response to replication stress; Activation of the pre-replicative complex; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin phosphorylation cascade; CDK-mediated phosphorylation and removal of Cdc6; CRMPs in Sema3A signaling; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chromosome Maintenance; Constitutive Signaling by AKT1 E17K in Cancer; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Epigenetic regulation of gene expression; Extension of Telomeres; Factors involved in megakaryocyte development and platelet production; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2 Phase; G2/M Checkpoints; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hedgehog 'off' state; Hemostasis; Homology Directed Repair; IRE1alpha activates chaperones; Infection with Mycobacterium tuberculosis; Infectious disease; Intracellular signaling by second messengers; Maturation of nucleoprotein; Meiosis; Meiotic recombination; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Nervous system development; Orc1 removal from chromatin; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTK6 Regulates Cell Cycle; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Positive epigenetic regulation of rRNA expression; Processing of DNA double-strand break ends; RNA Polymerase II Transcription; Regulation of APC/C activators between G1/S and early anaphase; Regulation of HSF1-mediated heat shock response; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; Response of Mtb to phagocytosis; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by WNT; Signaling by WNT in cancer; Suppression of apoptosis; Switching of origins to a post-replicative state; Synthesis of DNA; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; Telomere Extension By Telomerase; Telomere Maintenance; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Translation of Structural Proteins; Truncations of AMER1 destabilize the destruction complex; Ubiquitin-dependent degradation of Cyclin D; Unfolded Protein Response (UPR); XBP1(S) activates chaperone genes; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K76805682","pert_iname":"SB-415286","canonical_smiles":"Oc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2[N+]([O-])=O)cc1Cl","inchi_key":"PQCXVIPXISBFPN-UHFFFAOYSA-N","target":"GSK3B","MOA":"GSK-3 inhibitor","is_touchstone":1,"pubchem_cid":"4210951","chembl_id":"CHEMBL322970","molregno":186121,"PubChem_ID":4210951,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-415286","MOAclue":"Glycogen synthase kinase inhibitor","mergeMOA":"GSK-3 inhibitor; Glycogen synthase kinase inhibitor","t_gn_sym":"GSK3A; GSK3B; RPS6KB1","mergeTargets":"GSK3B; GSK3A; RPS6KB1","Ntar":3,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin phosphorylation cascade; CRMPs in Sema3A signaling; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Epigenetic regulation of gene expression; GLI3 is processed to GLI3R by the proteasome; Gene expression (Transcription); Generic Transcription Pathway; Hedgehog 'off' state; IRE1alpha activates chaperones; Infection with Mycobacterium tuberculosis; Infectious disease; Intracellular signaling by second messengers; MTOR signalling; Maturation of nucleoprotein; Nervous system development; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Positive epigenetic regulation of rRNA expression; RNA Polymerase II Transcription; Regulation of HSF1-mediated heat shock response; Regulation of RUNX2 expression and activity; Response of Mtb to phagocytosis; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Semaphorin interactions; Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by WNT; Signaling by WNT in cancer; Suppression of apoptosis; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Truncations of AMER1 destabilize the destruction complex; Ubiquitin-dependent degradation of Cyclin D; Unfolded Protein Response (UPR); XBP1(S) activates chaperone genes; mTORC1-mediated signalling"}
{"pert_id":"BRD-K94176593","pert_iname":"TWS-119","canonical_smiles":"Nc1cccc(c1)-c1cc2c(Oc3cccc(O)c3)ncnc2[nH]1","inchi_key":"VPVLEBIVXZSOMQ-UHFFFAOYSA-N","target":"GSK3B","MOA":"GSK-3 inhibitor","is_touchstone":1,"pubchem_cid":"9549289","chembl_id":"CHEMBL405759","molregno":430386,"PubChem_ID":9549289,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TWS-119","MOAclue":"Glycogen synthase kinase inhibitor","mergeMOA":"GSK-3 inhibitor; Glycogen synthase kinase inhibitor","t_gn_sym":"GSK3B; JUN; MYC","mergeTargets":"GSK3B; JUN; MYC","Ntar":3,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of the AP-1 family of transcription factors; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Binding of TCF/LEF:CTNNB1 to target gene promoters; CRMPs in Sema3A signaling; Ca2+ pathway; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1/S Transition; GLI3 is processed to GLI3R by the proteasome; Gene expression (Transcription); Generic Transcription Pathway; Hedgehog 'off' state; Immune System; Infectious disease; Innate Immune System; Insulin-like Growth Factor-2 mRNA Binding Proteins (IGF2BPs/IMPs/VICKZs) bind RNA; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Killing mechanisms; Leishmania infection; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK6/MAPK4 signaling; Maturation of nucleoprotein; Metabolism of RNA; Metabolism of proteins; Mitotic G1 phase and G1/S transition; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NOTCH1 Intracellular Domain Regulates Transcription; Nervous system development; Neurodegenerative Diseases; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; RNA Polymerase II Transcription; RUNX3 regulates WNT signaling; Regulation of HSF1-mediated heat shock response; Regulation of PTEN gene transcription; Regulation of RUNX2 expression and activity; Repression of WNT target genes; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by ALK; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; Signaling by WNT in cancer; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TFAP2 (AP-2) family regulates transcription of cell cycle factors; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription of E2F targets under negative control by DREAM complex; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Translation of Structural Proteins; Truncations of AMER1 destabilize the destruction complex; Ub-specific processing proteases; Ubiquitin-dependent degradation of Cyclin D; WNT5:FZD7-mediated leishmania damping"}
{"pert_id":"BRD-K69726342","pert_iname":"atorvastatin","canonical_smiles":"CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1","inchi_key":"XUKUURHRXDUEBC-KAYWLYCHSA-N","target":"DPP4; HMGCR","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"2250","NameAliasMer":"atorvastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"AHR; APOA1; APOB; APOE; CCL2; CD40LG; CETP; CRP; CYP3A5; DPP4; FASLG; HMGCR; IL6; LDLR; LPL; MTTP; PON1; RHOA; SERPINE1; SLCO1B1; VCAM1","mergeTargets":"DPP4; HMGCR; AHR; APOA1; APOB; APOE; CCL2; CD40LG; CETP; CRP; CYP3A5; FASLG; IL6; LDLR; LPL; MTTP; PON1; RHOA; SERPINE1; SLCO1B1; VCAM1","Ntar":21,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; ATF4 activates genes in response to endoplasmic reticulum  stress; Activation of gene expression by SREBF (SREBP); Adaptive Immune System; Aflatoxin activation and detoxification; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Arachidonic acid metabolism; Aryl hydrocarbon receptor signalling; Assembly of active LPL and LIPC lipase complexes; Axon guidance; Axonal growth inhibition (RHOA activation); Axonal growth stimulation; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Beta-catenin independent WNT signaling; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; CASP8 activity is inhibited; CD163 mediating an anti-inflammatory response; Cargo recognition for clathrin-mediated endocytosis; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Classical antibody-mediated complement activation; Clathrin-mediated endocytosis; Complement cascade; Creation of C4 and C2 activators; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Death Receptor Signalling; Defective ABCA1 causes TGD; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Dimerization of procaspase-8; Disease; Diseases of programmed cell death; Disorders of transmembrane transporters; Dissolution of Fibrin Clot; ECM proteoglycans; EGR2 and SOX10-mediated initiation of Schwann cell myelination; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERBB2 Regulates Cell Motility; Endogenous sterols; Extracellular matrix organization; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; FasL/ CD95L signaling; Fatty acid metabolism; G alpha (12/13) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GPCR downstream signalling; GPCR ligand binding; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; HDL clearance; HDL remodeling; Heme degradation; Heme signaling; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Incretin synthesis, secretion, and inactivation; Infectious disease; Initial triggering of complement; Innate Immune System; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; LDL clearance; LDL remodeling; Leishmania infection; Leishmania parasite growth and survival; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nervous system development; Neurodegenerative Diseases; Neutrophil degranulation; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PCP/CE pathway; PERK regulates gene expression; PI3K/AKT activation; PPARA activates gene expression; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; RAF-independent MAPK1/3 activation; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate ROCKs; RHO GTPases Activate Rhotekin and Rhophilins; RHO GTPases activate CIT; RHO GTPases activate KTN1; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOC GTPase cycle; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulated Necrosis; Regulation by c-FLIP; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of necroptotic cell death; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SLC transporter disorders; SLC-mediated transmembrane transport; SLIT2:ROBO1 increases RHOA activity; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Scavenging of heme from plasma; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Synthesis of 5-eicosatetraenoic acids; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP); TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway; TNFR2 non-canonical NF-kB pathway; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Unfolded Protein Response (UPR); VEGFA-VEGFR2 Pathway; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction; Xenobiotics; p75 NTR receptor-mediated signalling; p75NTR regulates axonogenesis"}
{"pert_id":"BRD-U88459701","pert_iname":"atorvastatin","canonical_smiles":"CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(O)=O)-c1ccccc1","inchi_key":"XUKUURHRXDUEBC-UHFFFAOYSA-N","target":"DPP4; HMGCR","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"2250","NameAliasMer":"atorvastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"AHR; APOA1; APOB; APOE; CCL2; CD40LG; CETP; CRP; CYP3A5; DPP4; FASLG; HMGCR; IL6; LDLR; LPL; MTTP; PON1; RHOA; SERPINE1; SLCO1B1; VCAM1","mergeTargets":"DPP4; HMGCR; AHR; APOA1; APOB; APOE; CCL2; CD40LG; CETP; CRP; CYP3A5; FASLG; IL6; LDLR; LPL; MTTP; PON1; RHOA; SERPINE1; SLCO1B1; VCAM1","Ntar":21,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; ATF4 activates genes in response to endoplasmic reticulum  stress; Activation of gene expression by SREBF (SREBP); Adaptive Immune System; Aflatoxin activation and detoxification; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Arachidonic acid metabolism; Aryl hydrocarbon receptor signalling; Assembly of active LPL and LIPC lipase complexes; Axon guidance; Axonal growth inhibition (RHOA activation); Axonal growth stimulation; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Beta-catenin independent WNT signaling; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; CASP8 activity is inhibited; CD163 mediating an anti-inflammatory response; Cargo recognition for clathrin-mediated endocytosis; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Classical antibody-mediated complement activation; Clathrin-mediated endocytosis; Complement cascade; Creation of C4 and C2 activators; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Death Receptor Signalling; Defective ABCA1 causes TGD; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Dimerization of procaspase-8; Disease; Diseases of programmed cell death; Disorders of transmembrane transporters; Dissolution of Fibrin Clot; ECM proteoglycans; EGR2 and SOX10-mediated initiation of Schwann cell myelination; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERBB2 Regulates Cell Motility; Endogenous sterols; Extracellular matrix organization; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; FasL/ CD95L signaling; Fatty acid metabolism; G alpha (12/13) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GPCR downstream signalling; GPCR ligand binding; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; HDL clearance; HDL remodeling; Heme degradation; Heme signaling; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Incretin synthesis, secretion, and inactivation; Infectious disease; Initial triggering of complement; Innate Immune System; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; LDL clearance; LDL remodeling; Leishmania infection; Leishmania parasite growth and survival; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nervous system development; Neurodegenerative Diseases; Neutrophil degranulation; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PCP/CE pathway; PERK regulates gene expression; PI3K/AKT activation; PPARA activates gene expression; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; RAF-independent MAPK1/3 activation; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate ROCKs; RHO GTPases Activate Rhotekin and Rhophilins; RHO GTPases activate CIT; RHO GTPases activate KTN1; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOC GTPase cycle; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulated Necrosis; Regulation by c-FLIP; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of necroptotic cell death; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SLC transporter disorders; SLC-mediated transmembrane transport; SLIT2:ROBO1 increases RHOA activity; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Scavenging of heme from plasma; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Synthesis of 5-eicosatetraenoic acids; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP); TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway; TNFR2 non-canonical NF-kB pathway; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Unfolded Protein Response (UPR); VEGFA-VEGFR2 Pathway; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction; Xenobiotics; p75 NTR receptor-mediated signalling; p75NTR regulates axonogenesis"}
{"pert_id":"BRD-A82307304","pert_iname":"atorvastatin","canonical_smiles":"CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(O)=O)-c1ccccc1","inchi_key":"XUKUURHRXDUEBC-UHFFFAOYSA-N","target":"DPP4; HMGCR","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"2250","NameAliasMer":"atorvastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"AHR; APOA1; APOB; APOE; CCL2; CD40LG; CETP; CRP; CYP3A5; DPP4; FASLG; HMGCR; IL6; LDLR; LPL; MTTP; PON1; RHOA; SERPINE1; SLCO1B1; VCAM1","mergeTargets":"DPP4; HMGCR; AHR; APOA1; APOB; APOE; CCL2; CD40LG; CETP; CRP; CYP3A5; FASLG; IL6; LDLR; LPL; MTTP; PON1; RHOA; SERPINE1; SLCO1B1; VCAM1","Ntar":21,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; ATF4 activates genes in response to endoplasmic reticulum  stress; Activation of gene expression by SREBF (SREBP); Adaptive Immune System; Aflatoxin activation and detoxification; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Arachidonic acid metabolism; Aryl hydrocarbon receptor signalling; Assembly of active LPL and LIPC lipase complexes; Axon guidance; Axonal growth inhibition (RHOA activation); Axonal growth stimulation; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Beta-catenin independent WNT signaling; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; CASP8 activity is inhibited; CD163 mediating an anti-inflammatory response; Cargo recognition for clathrin-mediated endocytosis; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Classical antibody-mediated complement activation; Clathrin-mediated endocytosis; Complement cascade; Creation of C4 and C2 activators; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Death Receptor Signalling; Defective ABCA1 causes TGD; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Dimerization of procaspase-8; Disease; Diseases of programmed cell death; Disorders of transmembrane transporters; Dissolution of Fibrin Clot; ECM proteoglycans; EGR2 and SOX10-mediated initiation of Schwann cell myelination; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERBB2 Regulates Cell Motility; Endogenous sterols; Extracellular matrix organization; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; FasL/ CD95L signaling; Fatty acid metabolism; G alpha (12/13) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GPCR downstream signalling; GPCR ligand binding; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; HDL clearance; HDL remodeling; Heme degradation; Heme signaling; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Incretin synthesis, secretion, and inactivation; Infectious disease; Initial triggering of complement; Innate Immune System; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; LDL clearance; LDL remodeling; Leishmania infection; Leishmania parasite growth and survival; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nervous system development; Neurodegenerative Diseases; Neutrophil degranulation; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PCP/CE pathway; PERK regulates gene expression; PI3K/AKT activation; PPARA activates gene expression; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; RAF-independent MAPK1/3 activation; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate ROCKs; RHO GTPases Activate Rhotekin and Rhophilins; RHO GTPases activate CIT; RHO GTPases activate KTN1; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOC GTPase cycle; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulated Necrosis; Regulation by c-FLIP; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of necroptotic cell death; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SLC transporter disorders; SLC-mediated transmembrane transport; SLIT2:ROBO1 increases RHOA activity; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Scavenging of heme from plasma; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Synthesis of 5-eicosatetraenoic acids; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP); TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway; TNFR2 non-canonical NF-kB pathway; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Unfolded Protein Response (UPR); VEGFA-VEGFR2 Pathway; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction; Xenobiotics; p75 NTR receptor-mediated signalling; p75NTR regulates axonogenesis"}
{"pert_id":"BRD-K81169441","pert_iname":"cerivastatin","canonical_smiles":"COCc1c(nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1c2ccc(F)cc2)C(C)C","inchi_key":"SEERZIQQUAZTOL-ANMDKAQQSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":1,"pubchem_cid":"23663992","chembl_id":"CHEMBL1200563","molregno":674514,"PubChem_ID":23663992,"pref_name":"CERIVASTATIN SODIUM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1996,"availability_type":-2,"usan_stem":"-stat-","usan_stem_definition":"enzyme inhibitors: antihyperlipidemics (HMG-CoA inhibitors)","indication_class":"Inhibitor (HMG-CoA reductase); Antihyperlipidemic","withdrawn_flag":1,"mechanism_of_action":"HMG-CoA reductase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cerivastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor; HMG-CoA reductase inhibitor","t_gn_sym":"CYP2C8; CYP3A5; HMGCR","mergeTargets":"HMGCR; CYP2C8; CYP3A5","Ntar":3,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Fatty acid metabolism; Metabolism; Metabolism of lipids; Metabolism of steroids; Nervous system development; PPARA activates gene expression; Phase I - Functionalization of compounds; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K66296774","pert_iname":"fluvastatin","canonical_smiles":"CC(C)n1c(C=C[C@@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12","inchi_key":"FJLGEFLZQAZZCD-MCBHFWOFSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"1548972","chembl_id":"CHEMBL350239","molregno":262775,"PubChem_ID":1548972,"DrugBank_ID":"DB01095","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fluvastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"APOA1; APOB; APOE; CYBA; CYP2C8; CYP2C9; F3; HMGCR; ICAM1; LDLR; RHOA; SELP; SERPINE1","mergeTargets":"HMGCR; APOA1; APOB; APOE; CYBA; CYP2C8; CYP2C9; F3; ICAM1; LDLR; RHOA; SELP; SERPINE1","Ntar":13,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Activation of gene expression by SREBF (SREBP); Adaptive Immune System; Amyloid fiber formation; Antigen processing-Cross presentation; Arachidonic acid metabolism; Axon guidance; Axonal growth inhibition (RHOA activation); Axonal growth stimulation; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Beta-catenin independent WNT signaling; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CDC42 GTPase cycle; CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Circadian Clock; Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Cross-presentation of particulate exogenous antigens (phagosomes); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Death Receptor Signalling; Defective ABCA1 causes TGD; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Disease; Disorders of transmembrane transporters; Dissolution of Fibrin Clot; ECM proteoglycans; EGR2 and SOX10-mediated initiation of Schwann cell myelination; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERBB2 Regulates Cell Motility; Extracellular matrix organization; Extrinsic Pathway of Fibrin Clot Formation; Fatty acid metabolism; Formation of Fibrin Clot (Clotting Cascade); G alpha (12/13) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infectious disease; Innate Immune System; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Killing mechanisms; LDL clearance; LDL remodeling; Leishmania infection; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; NGF-stimulated transcription; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nervous system development; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PCP/CE pathway; PI3K/AKT activation; PPARA activates gene expression; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHO GTPases Activate Rhotekin and Rhophilins; RHO GTPases activate CIT; RHO GTPases activate KTN1; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOC GTPase cycle; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SLIT2:ROBO1 increases RHOA activity; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Scavenging of heme from plasma; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); Toll-like Receptor Cascades; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport of small molecules; VEGFA-VEGFR2 Pathway; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction; WNT5:FZD7-mediated leishmania damping; Xenobiotics; p75 NTR receptor-mediated signalling; p75NTR regulates axonogenesis"}
{"pert_id":"BRD-K39716612","pert_iname":"fluvastatin","canonical_smiles":"CC(C)n1c(C=C[C@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12","inchi_key":"FJLGEFLZQAZZCD-OALUTQOASA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"1548972","chembl_id":"CHEMBL350239","molregno":262775,"PubChem_ID":1548972,"DrugBank_ID":"DB01095","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fluvastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"APOA1; APOB; APOE; CYBA; CYP2C8; CYP2C9; F3; HMGCR; ICAM1; LDLR; RHOA; SELP; SERPINE1","mergeTargets":"HMGCR; APOA1; APOB; APOE; CYBA; CYP2C8; CYP2C9; F3; ICAM1; LDLR; RHOA; SELP; SERPINE1","Ntar":13,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Activation of gene expression by SREBF (SREBP); Adaptive Immune System; Amyloid fiber formation; Antigen processing-Cross presentation; Arachidonic acid metabolism; Axon guidance; Axonal growth inhibition (RHOA activation); Axonal growth stimulation; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Beta-catenin independent WNT signaling; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CDC42 GTPase cycle; CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Circadian Clock; Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Cross-presentation of particulate exogenous antigens (phagosomes); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Death Receptor Signalling; Defective ABCA1 causes TGD; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Disease; Disorders of transmembrane transporters; Dissolution of Fibrin Clot; ECM proteoglycans; EGR2 and SOX10-mediated initiation of Schwann cell myelination; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERBB2 Regulates Cell Motility; Extracellular matrix organization; Extrinsic Pathway of Fibrin Clot Formation; Fatty acid metabolism; Formation of Fibrin Clot (Clotting Cascade); G alpha (12/13) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infectious disease; Innate Immune System; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Killing mechanisms; LDL clearance; LDL remodeling; Leishmania infection; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; NGF-stimulated transcription; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nervous system development; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PCP/CE pathway; PI3K/AKT activation; PPARA activates gene expression; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHO GTPases Activate Rhotekin and Rhophilins; RHO GTPases activate CIT; RHO GTPases activate KTN1; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOC GTPase cycle; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SLIT2:ROBO1 increases RHOA activity; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Scavenging of heme from plasma; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); Toll-like Receptor Cascades; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport of small molecules; VEGFA-VEGFR2 Pathway; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction; WNT5:FZD7-mediated leishmania damping; Xenobiotics; p75 NTR receptor-mediated signalling; p75NTR regulates axonogenesis"}
{"pert_id":"BRD-K09416995","pert_iname":"lovastatin","canonical_smiles":"CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12","inchi_key":"PCZOHLXUXFIOCF-BXMDZJJMSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"3565209","chembl_id":"CHEMBL3187243","molregno":1676534,"PubChem_ID":3565209,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"lovastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"APOA1; APOB; CYP2C9; CYP3A5; HDAC2; HMGCR; ITGAL; LDLR; LMNA; NR1I2; RAF1; RASD1; RHOA; RHOB","mergeTargets":"HMGCR; APOA1; APOB; CYP2C9; CYP3A5; HDAC2; ITGAL; LDLR; LMNA; NR1I2; RAF1; RASD1; RHOA; RHOB","Ntar":14,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Activation of gene expression by SREBF (SREBP); Adaptive Immune System; Aflatoxin activation and detoxification; Amyloid fiber formation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Arachidonic acid metabolism; Axon guidance; Axonal growth inhibition (RHOA activation); Axonal growth stimulation; Beta-catenin independent WNT signaling; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Breakdown of the nuclear lamina; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chromatin modifying enzymes; Chromatin organization; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Clathrin-mediated endocytosis; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytochrome P450 - arranged by substrate type; Death Receptor Signalling; Defective ABCA1 causes TGD; Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERBB2 Regulates Cell Motility; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; Epigenetic regulation of gene expression; Extracellular matrix organization; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; G alpha (12/13) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gain-of-function MRAS complexes activate RAF signaling; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; IRE1alpha activates chaperones; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Integrin cell surface interactions; Intracellular signaling by second messengers; Ion channel transport; LDL clearance; LDL remodeling; M Phase; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Meiosis; Meiotic synapsis; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prophase; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Neurodegenerative Diseases; Neutrophil degranulation; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Receptor transcription pathway; Oncogenic MAPK signaling; Ovarian tumor domain proteases; PCP/CE pathway; PI3K/AKT activation; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Programmed Cell Death; RAF activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate ROCKs; RHO GTPases Activate Rhotekin and Rhophilins; RHO GTPases activate CIT; RHO GTPases activate KTN1; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX3 Regulates Immune Response and Cell Migration; Rap1 signalling; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TLR by endogenous ligand; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Reproduction; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SARS-CoV Infections; SHOC2 M1731 mutant abolishes MRAS complex function; SLIT2:ROBO1 increases RHOA activity; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Scavenging of heme from plasma; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Sensory Perception; Signal Transduction; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by ERBB2; Signaling by GPCR; Signaling by MRAS-complex mutants; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Stimuli-sensing channels; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX3; Transport of small molecules; Unfolded Protein Response (UPR); VEGFA-VEGFR2 Pathway; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction; XBP1(S) activates chaperone genes; Xenobiotics; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1; p75NTR regulates axonogenesis"}
{"pert_id":"BRD-K17113870","pert_iname":"lovastatin","canonical_smiles":"CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]12","inchi_key":"PCZOHLXUXFIOCF-ZZUUWIQOSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"3565209","chembl_id":"CHEMBL3187243","molregno":1676534,"PubChem_ID":3565209,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"lovastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"APOA1; APOB; CYP2C9; CYP3A5; HDAC2; HMGCR; ITGAL; LDLR; LMNA; NR1I2; RAF1; RASD1; RHOA; RHOB","mergeTargets":"HMGCR; APOA1; APOB; CYP2C9; CYP3A5; HDAC2; ITGAL; LDLR; LMNA; NR1I2; RAF1; RASD1; RHOA; RHOB","Ntar":14,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Activation of gene expression by SREBF (SREBP); Adaptive Immune System; Aflatoxin activation and detoxification; Amyloid fiber formation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Arachidonic acid metabolism; Axon guidance; Axonal growth inhibition (RHOA activation); Axonal growth stimulation; Beta-catenin independent WNT signaling; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Breakdown of the nuclear lamina; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chromatin modifying enzymes; Chromatin organization; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Clathrin-mediated endocytosis; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytochrome P450 - arranged by substrate type; Death Receptor Signalling; Defective ABCA1 causes TGD; Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERBB2 Regulates Cell Motility; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; Epigenetic regulation of gene expression; Extracellular matrix organization; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; G alpha (12/13) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gain-of-function MRAS complexes activate RAF signaling; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; IRE1alpha activates chaperones; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Integrin cell surface interactions; Intracellular signaling by second messengers; Ion channel transport; LDL clearance; LDL remodeling; M Phase; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Meiosis; Meiotic synapsis; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prophase; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Neurodegenerative Diseases; Neutrophil degranulation; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Receptor transcription pathway; Oncogenic MAPK signaling; Ovarian tumor domain proteases; PCP/CE pathway; PI3K/AKT activation; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Programmed Cell Death; RAF activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate ROCKs; RHO GTPases Activate Rhotekin and Rhophilins; RHO GTPases activate CIT; RHO GTPases activate KTN1; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX3 Regulates Immune Response and Cell Migration; Rap1 signalling; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TLR by endogenous ligand; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Reproduction; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SARS-CoV Infections; SHOC2 M1731 mutant abolishes MRAS complex function; SLIT2:ROBO1 increases RHOA activity; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Scavenging of heme from plasma; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Sensory Perception; Signal Transduction; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by ERBB2; Signaling by GPCR; Signaling by MRAS-complex mutants; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Stimuli-sensing channels; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX3; Transport of small molecules; Unfolded Protein Response (UPR); VEGFA-VEGFR2 Pathway; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction; XBP1(S) activates chaperone genes; Xenobiotics; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1; p75NTR regulates axonogenesis"}
{"pert_id":"BRD-A70155556","pert_iname":"lovastatin","canonical_smiles":"CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C12","inchi_key":"QLJODMDSTUBWDW-UHFFFAOYSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"3565209","chembl_id":"CHEMBL3187243","molregno":1676534,"PubChem_ID":3565209,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"lovastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"APOA1; APOB; CYP2C9; CYP3A5; HDAC2; HMGCR; ITGAL; LDLR; LMNA; NR1I2; RAF1; RASD1; RHOA; RHOB","mergeTargets":"HMGCR; APOA1; APOB; CYP2C9; CYP3A5; HDAC2; ITGAL; LDLR; LMNA; NR1I2; RAF1; RASD1; RHOA; RHOB","Ntar":14,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Activation of gene expression by SREBF (SREBP); Adaptive Immune System; Aflatoxin activation and detoxification; Amyloid fiber formation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Arachidonic acid metabolism; Axon guidance; Axonal growth inhibition (RHOA activation); Axonal growth stimulation; Beta-catenin independent WNT signaling; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Breakdown of the nuclear lamina; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chromatin modifying enzymes; Chromatin organization; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Clathrin-mediated endocytosis; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytochrome P450 - arranged by substrate type; Death Receptor Signalling; Defective ABCA1 causes TGD; Depolymerisation of the Nuclear Lamina; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERBB2 Regulates Cell Motility; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; Epigenetic regulation of gene expression; Extracellular matrix organization; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; G alpha (12/13) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gain-of-function MRAS complexes activate RAF signaling; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; IRE1alpha activates chaperones; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infectious disease; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Integrin cell surface interactions; Intracellular signaling by second messengers; Ion channel transport; LDL clearance; LDL remodeling; M Phase; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Meiosis; Meiotic synapsis; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prophase; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Neurodegenerative Diseases; Neutrophil degranulation; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Receptor transcription pathway; Oncogenic MAPK signaling; Ovarian tumor domain proteases; PCP/CE pathway; PI3K/AKT activation; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Programmed Cell Death; RAF activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate ROCKs; RHO GTPases Activate Rhotekin and Rhophilins; RHO GTPases activate CIT; RHO GTPases activate KTN1; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX3 Regulates Immune Response and Cell Migration; Rap1 signalling; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TLR by endogenous ligand; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Reproduction; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SARS-CoV Infections; SHOC2 M1731 mutant abolishes MRAS complex function; SLIT2:ROBO1 increases RHOA activity; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Scavenging of heme from plasma; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Sensory Perception; Signal Transduction; Signaling by ALK; Signaling by BRAF and RAF1 fusions; Signaling by ERBB2; Signaling by GPCR; Signaling by MRAS-complex mutants; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Stimuli-sensing channels; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX3; Transport of small molecules; Unfolded Protein Response (UPR); VEGFA-VEGFR2 Pathway; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction; XBP1(S) activates chaperone genes; Xenobiotics; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1; p75NTR regulates axonogenesis"}
{"pert_id":"BRD-K94441233","pert_iname":"mevastatin","canonical_smiles":"CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12","inchi_key":"AJLFOPYRIVGYMJ-INTXDZFKSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"29922189","NameAliasMer":"mevastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"HMGCR","mergeTargets":"HMGCR","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Cholesterol biosynthesis; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Metabolism; Metabolism of lipids; Metabolism of steroids; Nervous system development; PPARA activates gene expression; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha"}
{"pert_id":"BRD-K32403583","pert_iname":"mevastatin","canonical_smiles":"CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]12","inchi_key":"AJLFOPYRIVGYMJ-GJYIOPSLSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"29922189","NameAliasMer":"mevastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"HMGCR","mergeTargets":"HMGCR","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Cholesterol biosynthesis; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Metabolism; Metabolism of lipids; Metabolism of steroids; Nervous system development; PPARA activates gene expression; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha"}
{"pert_id":"BRD-K08229828","pert_iname":"mevastatin","canonical_smiles":"CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CCO3)[C@@H]12","inchi_key":"PCRLJXQATRCBPW-SOWWUCBVSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"29922189","NameAliasMer":"mevastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"HMGCR","mergeTargets":"HMGCR","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Cholesterol biosynthesis; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Metabolism; Metabolism of lipids; Metabolism of steroids; Nervous system development; PPARA activates gene expression; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha"}
{"pert_id":"BRD-K30097969","pert_iname":"pitavastatin","canonical_smiles":"O[C@H](C[C@H](O)/C=C/c1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(=O)O[Ca]OC(=O)C[C@H](O)C[C@H](O)/C=C/c5c(nc6ccccc6c5c7ccc(F)cc7)C8CC8","inchi_key":"RHGYHLPFVJEAOC-FFNUKLMVSA-L","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":1,"pubchem_cid":"11251522","NameAliasMer":"pitavastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"APOA1; CYP2C8; HMGCR","mergeTargets":"HMGCR; APOA1; CYP2C8","Ntar":3,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Activation of gene expression by SREBF (SREBP); Amyloid fiber formation; Arachidonic acid metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron remodeling; Cytochrome P450 - arranged by substrate type; Defective ABCA1 causes TGD; Developmental Biology; Disease; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Fatty acid metabolism; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Nervous system development; PPARA activates gene expression; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging of heme from plasma; Sensory Perception; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of small molecules; Vesicle-mediated transport; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K75958547","pert_iname":"pitavastatin","canonical_smiles":"O[C@H](C[C@H](O)C=Cc1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC(O)=O","inchi_key":"VGYFMXBACGZSIL-MCBHFWOFSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":1,"pubchem_cid":"11251522","NameAliasMer":"pitavastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"APOA1; CYP2C8; HMGCR","mergeTargets":"HMGCR; APOA1; CYP2C8","Ntar":3,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Activation of gene expression by SREBF (SREBP); Amyloid fiber formation; Arachidonic acid metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron remodeling; Cytochrome P450 - arranged by substrate type; Defective ABCA1 causes TGD; Developmental Biology; Disease; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Fatty acid metabolism; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Nervous system development; PPARA activates gene expression; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging of heme from plasma; Sensory Perception; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of small molecules; Vesicle-mediated transport; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K31447894","pert_iname":"pravastatin","canonical_smiles":"CC[C@H](C)C(=O)O[C@@H]1C[C@H](O)C=C2C=C[C@H](C)[C@@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12","inchi_key":"TUZYXOIXSAXUGO-QBHFJHEUSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"4889","chembl_id":"CHEMBL1617336","molregno":1040287,"PubChem_ID":4889,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"pravastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"ABCC2; APOB; CCL2; CETP; CRP; HMGCR; LCAT; SELP; SLCO1B1","mergeTargets":"HMGCR; ABCC2; APOB; CCL2; CETP; CRP; LCAT; SELP; SLCO1B1","Ntar":9,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATF4 activates genes in response to endoplasmic reticulum  stress; Activation of gene expression by SREBF (SREBP); Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Class A/1 (Rhodopsin-like receptors); Classical antibody-mediated complement activation; Clathrin-mediated endocytosis; Complement cascade; Creation of C4 and C2 activators; Cytokine Signaling in Immune system; Defective ABCC2 causes DJS; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Developmental Biology; Disease; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; GPCR ligand binding; HDL remodeling; Heme degradation; Heme signaling; Hemostasis; Immune System; Initial triggering of complement; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; LDL clearance; LDL remodeling; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nervous system development; PERK regulates gene expression; PPARA activates gene expression; Peptide ligand-binding receptors; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SLC transporter disorders; SLC-mediated transmembrane transport; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Toll-like Receptor Cascades; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Unfolded Protein Response (UPR); VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-K60511616","pert_iname":"pravastatin","canonical_smiles":"CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12","inchi_key":"TUZYXOIXSAXUGO-PZAWKZKUSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"4889","chembl_id":"CHEMBL1617336","molregno":1040287,"PubChem_ID":4889,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"pravastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"ABCC2; APOB; CCL2; CETP; CRP; HMGCR; LCAT; SELP; SLCO1B1","mergeTargets":"HMGCR; ABCC2; APOB; CCL2; CETP; CRP; LCAT; SELP; SLCO1B1","Ntar":9,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATF4 activates genes in response to endoplasmic reticulum  stress; Activation of gene expression by SREBF (SREBP); Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Class A/1 (Rhodopsin-like receptors); Classical antibody-mediated complement activation; Clathrin-mediated endocytosis; Complement cascade; Creation of C4 and C2 activators; Cytokine Signaling in Immune system; Defective ABCC2 causes DJS; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Developmental Biology; Disease; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; GPCR ligand binding; HDL remodeling; Heme degradation; Heme signaling; Hemostasis; Immune System; Initial triggering of complement; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; LDL clearance; LDL remodeling; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nervous system development; PERK regulates gene expression; PPARA activates gene expression; Peptide ligand-binding receptors; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SLC transporter disorders; SLC-mediated transmembrane transport; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Toll-like Receptor Cascades; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Unfolded Protein Response (UPR); VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-K25841245","pert_iname":"pravastatin","canonical_smiles":"CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@H]12","inchi_key":"TUZYXOIXSAXUGO-SDYRHPPTSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"4889","chembl_id":"CHEMBL1617336","molregno":1040287,"PubChem_ID":4889,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"pravastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"ABCC2; APOB; CCL2; CETP; CRP; HMGCR; LCAT; SELP; SLCO1B1","mergeTargets":"HMGCR; ABCC2; APOB; CCL2; CETP; CRP; LCAT; SELP; SLCO1B1","Ntar":9,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATF4 activates genes in response to endoplasmic reticulum  stress; Activation of gene expression by SREBF (SREBP); Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Class A/1 (Rhodopsin-like receptors); Classical antibody-mediated complement activation; Clathrin-mediated endocytosis; Complement cascade; Creation of C4 and C2 activators; Cytokine Signaling in Immune system; Defective ABCC2 causes DJS; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Developmental Biology; Disease; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; GPCR ligand binding; HDL remodeling; Heme degradation; Heme signaling; Hemostasis; Immune System; Initial triggering of complement; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; LDL clearance; LDL remodeling; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nervous system development; PERK regulates gene expression; PPARA activates gene expression; Peptide ligand-binding receptors; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SLC transporter disorders; SLC-mediated transmembrane transport; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Toll-like Receptor Cascades; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Unfolded Protein Response (UPR); VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-A71816415","pert_iname":"pravastatin","canonical_smiles":"CCC(C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)C12","inchi_key":"TUZYXOIXSAXUGO-XYLZAPOUSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"4889","chembl_id":"CHEMBL1617336","molregno":1040287,"PubChem_ID":4889,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"pravastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"ABCC2; APOB; CCL2; CETP; CRP; HMGCR; LCAT; SELP; SLCO1B1","mergeTargets":"HMGCR; ABCC2; APOB; CCL2; CETP; CRP; LCAT; SELP; SLCO1B1","Ntar":9,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATF4 activates genes in response to endoplasmic reticulum  stress; Activation of gene expression by SREBF (SREBP); Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Class A/1 (Rhodopsin-like receptors); Classical antibody-mediated complement activation; Clathrin-mediated endocytosis; Complement cascade; Creation of C4 and C2 activators; Cytokine Signaling in Immune system; Defective ABCC2 causes DJS; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Developmental Biology; Disease; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; GPCR ligand binding; HDL remodeling; Heme degradation; Heme signaling; Hemostasis; Immune System; Initial triggering of complement; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; LDL clearance; LDL remodeling; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nervous system development; PERK regulates gene expression; PPARA activates gene expression; Peptide ligand-binding receptors; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SLC transporter disorders; SLC-mediated transmembrane transport; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Toll-like Receptor Cascades; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Unfolded Protein Response (UPR); VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-A11170096","pert_iname":"pravastatin","canonical_smiles":"CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(O)=O)C12","inchi_key":"TUZYXOIXSAXUGO-UHFFFAOYSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"4889","chembl_id":"CHEMBL1617336","molregno":1040287,"PubChem_ID":4889,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"pravastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"ABCC2; APOB; CCL2; CETP; CRP; HMGCR; LCAT; SELP; SLCO1B1","mergeTargets":"HMGCR; ABCC2; APOB; CCL2; CETP; CRP; LCAT; SELP; SLCO1B1","Ntar":9,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATF4 activates genes in response to endoplasmic reticulum  stress; Activation of gene expression by SREBF (SREBP); Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Class A/1 (Rhodopsin-like receptors); Classical antibody-mediated complement activation; Clathrin-mediated endocytosis; Complement cascade; Creation of C4 and C2 activators; Cytokine Signaling in Immune system; Defective ABCC2 causes DJS; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Developmental Biology; Disease; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; GPCR ligand binding; HDL remodeling; Heme degradation; Heme signaling; Hemostasis; Immune System; Initial triggering of complement; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; LDL clearance; LDL remodeling; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nervous system development; PERK regulates gene expression; PPARA activates gene expression; Peptide ligand-binding receptors; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SLC transporter disorders; SLC-mediated transmembrane transport; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Toll-like Receptor Cascades; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Unfolded Protein Response (UPR); VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-K24616672","pert_iname":"procaine","canonical_smiles":"CCN(CC)CCOC(=O)c1ccc(N)cc1","inchi_key":"MFDFERRIHVXMIY-UHFFFAOYSA-N","target":"HTR3A","MOA":"HMGCR inhibitor","is_touchstone":0,"pubchem_cid":"5795","NameAliasMer":"procaine","mergeMOA":"HMGCR inhibitor","t_gn_sym":"CHRNA10; CHRNA2; GRIN3A; HTR3A; KCNMA1; KCNMB1; KCNMB2; KCNMB3; KCNMB4; KCNN1; KCNN2; KCNN3; KCNN4; MAOA; MAOB; SCN10A; SLC6A3","mergeTargets":"HTR3A; CHRNA10; CHRNA2; GRIN3A; KCNMA1; KCNMB1; KCNMB2; KCNMB3; KCNMB4; KCNN1; KCNN2; KCNN3; KCNN4; MAOA; MAOB; SCN10A; SLC6A3","Ntar":17,"isLAD":true,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine inhibits contraction of outer hair cells; Activation of NMDA receptors and postsynaptic events; Amine Oxidase reactions; Assembly and cell surface presentation of NMDA receptors; Axon guidance; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Ca2+ activated K+ channels; Cardiac conduction; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Developmental Biology; Disease; Diseases of metabolism; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Hemostasis; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Immune System; Interaction between L1 and Ankyrins; Interleukin-4 and Interleukin-13 signaling; L1CAM interactions; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Muscle contraction; Na+/Cl- dependent neurotransmitter transporters; Nervous system development; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Nitric oxide stimulates guanylate cyclase; Norepinephrine Neurotransmitter Release Cycle; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Platelet homeostasis; Postsynaptic nicotinic acetylcholine receptors; Potassium Channels; Presynaptic nicotinic acetylcholine receptors; SLC transporter disorders; SLC-mediated transmembrane transport; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; cGMP effects"}
{"pert_id":"BRD-K82941592","pert_iname":"rosuvastatin","canonical_smiles":"CC(C)c1nc(nc(-c2ccc(F)cc2)c1C=C[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O","inchi_key":"BPRHUIZQVSMCRT-VEUZHWNKSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":1,"pubchem_cid":"446157","chembl_id":"CHEMBL1496","molregno":418845,"PubChem_ID":446157,"DrugBank_ID":"DB01098","pref_name":"ROSUVASTATIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2003,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2000,"availability_type":1,"usan_stem":"-stat-","usan_stem_definition":"enzyme inhibitors: antihyperlipidemics (HMG-CoA inhibitors)","withdrawn_flag":0,"NameAliasMer":"rosuvastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor","t_gn_sym":"APOB; CRP; HMGCR; SLCO1B1","mergeTargets":"HMGCR; APOB; CRP; SLCO1B1","Ntar":4,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Classical antibody-mediated complement activation; Clathrin-mediated endocytosis; Complement cascade; Creation of C4 and C2 activators; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Developmental Biology; Disease; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Heme degradation; Heme signaling; Hemostasis; Immune System; Initial triggering of complement; Innate Immune System; LDL clearance; LDL remodeling; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Nervous system development; PPARA activates gene expression; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Retinoid metabolism and transport; SLC transporter disorders; SLC-mediated transmembrane transport; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Sensory Perception; Toll-like Receptor Cascades; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-K28026280","pert_iname":"simvastatin","canonical_smiles":"CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]12","inchi_key":"RYMZZMVNJRMUDD-HFFZACBOSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":1,"pubchem_cid":"54454","chembl_id":"CHEMBL1064","molregno":138562,"PubChem_ID":54454,"DrugBank_ID":"DB00641","pref_name":"SIMVASTATIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1991,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"-stat-","usan_stem_definition":"enzyme inhibitors: antihyperlipidemics (HMG-CoA inhibitors)","indication_class":"Antihyperlipidemic","withdrawn_flag":0,"mechanism_of_action":"HMG-CoA reductase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"simvastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor; HMG-CoA reductase inhibitor","t_gn_sym":"APOA1; APOE; COG2; CYP2C8; CYP3A4; CYP3A5; HMGCR; ITGAL; ITGB2; LDLR; PON1","mergeTargets":"HMGCR; APOA1; APOE; COG2; CYP2C8; CYP3A4; CYP3A5; ITGAL; ITGB2; LDLR; PON1","Ntar":11,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Activation of gene expression by SREBF (SREBP); Adaptive Immune System; Aflatoxin activation and detoxification; Amyloid fiber formation; Arachidonic acid metabolism; Asparagine N-linked glycosylation; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPI-mediated anterograde transport; CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective ABCA1 causes TGD; Developmental Biology; Disease; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ER to Golgi Anterograde Transport; Extracellular matrix organization; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Innate Immune System; Integrin cell surface interactions; Interleukin-4 and Interleukin-13 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intra-Golgi traffic; LDL clearance; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nervous system development; Neutrophil degranulation; Nuclear signaling by ERBB4; PPARA activates gene expression; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RNA Polymerase II Transcription; RUNX3 Regulates Immune Response and Cell Migration; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Retrograde transport at the Trans-Golgi-Network; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging of heme from plasma; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 5-eicosatetraenoic acids; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport of small molecules; Transport to the Golgi and subsequent modification; Vesicle-mediated transport; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K22134346","pert_iname":"simvastatin","canonical_smiles":"CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12","inchi_key":"RYMZZMVNJRMUDD-HGQWONQESA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":1,"pubchem_cid":"54454","chembl_id":"CHEMBL1064","molregno":138562,"PubChem_ID":54454,"DrugBank_ID":"DB00641","pref_name":"SIMVASTATIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1991,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"-stat-","usan_stem_definition":"enzyme inhibitors: antihyperlipidemics (HMG-CoA inhibitors)","indication_class":"Antihyperlipidemic","withdrawn_flag":0,"mechanism_of_action":"HMG-CoA reductase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"simvastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor; HMG-CoA reductase inhibitor","t_gn_sym":"APOA1; APOE; COG2; CYP2C8; CYP3A4; CYP3A5; HMGCR; ITGAL; ITGB2; LDLR; PON1","mergeTargets":"HMGCR; APOA1; APOE; COG2; CYP2C8; CYP3A4; CYP3A5; ITGAL; ITGB2; LDLR; PON1","Ntar":11,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Activation of gene expression by SREBF (SREBP); Adaptive Immune System; Aflatoxin activation and detoxification; Amyloid fiber formation; Arachidonic acid metabolism; Asparagine N-linked glycosylation; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPI-mediated anterograde transport; CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective ABCA1 causes TGD; Developmental Biology; Disease; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ER to Golgi Anterograde Transport; Extracellular matrix organization; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Innate Immune System; Integrin cell surface interactions; Interleukin-4 and Interleukin-13 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intra-Golgi traffic; LDL clearance; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nervous system development; Neutrophil degranulation; Nuclear signaling by ERBB4; PPARA activates gene expression; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RNA Polymerase II Transcription; RUNX3 Regulates Immune Response and Cell Migration; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Retrograde transport at the Trans-Golgi-Network; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging of heme from plasma; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 5-eicosatetraenoic acids; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport of small molecules; Transport to the Golgi and subsequent modification; Vesicle-mediated transport; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-A81772229","pert_iname":"simvastatin","canonical_smiles":"CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12","inchi_key":"RYMZZMVNJRMUDD-UHFFFAOYSA-N","target":"HMGCR","MOA":"HMGCR inhibitor","is_touchstone":1,"pubchem_cid":"54454","chembl_id":"CHEMBL1064","molregno":138562,"PubChem_ID":54454,"DrugBank_ID":"DB00641","pref_name":"SIMVASTATIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1991,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"-stat-","usan_stem_definition":"enzyme inhibitors: antihyperlipidemics (HMG-CoA inhibitors)","indication_class":"Antihyperlipidemic","withdrawn_flag":0,"mechanism_of_action":"HMG-CoA reductase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"simvastatin","MOAclue":"HMGCR inhibitor","mergeMOA":"HMGCR inhibitor; HMG-CoA reductase inhibitor","t_gn_sym":"APOA1; APOE; COG2; CYP2C8; CYP3A4; CYP3A5; HMGCR; ITGAL; ITGB2; LDLR; PON1","mergeTargets":"HMGCR; APOA1; APOE; COG2; CYP2C8; CYP3A4; CYP3A5; ITGAL; ITGB2; LDLR; PON1","Ntar":11,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Activation of gene expression by SREBF (SREBP); Adaptive Immune System; Aflatoxin activation and detoxification; Amyloid fiber formation; Arachidonic acid metabolism; Asparagine N-linked glycosylation; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPI-mediated anterograde transport; CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective ABCA1 causes TGD; Developmental Biology; Disease; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ER to Golgi Anterograde Transport; Extracellular matrix organization; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Innate Immune System; Integrin cell surface interactions; Interleukin-4 and Interleukin-13 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intra-Golgi traffic; LDL clearance; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nervous system development; Neutrophil degranulation; Nuclear signaling by ERBB4; PPARA activates gene expression; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RNA Polymerase II Transcription; RUNX3 Regulates Immune Response and Cell Migration; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Retrograde transport at the Trans-Golgi-Network; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging of heme from plasma; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 5-eicosatetraenoic acids; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport of small molecules; Transport to the Golgi and subsequent modification; Vesicle-mediated transport; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K08310154","pert_iname":"AG-1024","canonical_smiles":"CC(C)(C)c1cc(C=C(C#N)C#N)cc(Br)c1O","inchi_key":"ABBADGFSRBWENF-UHFFFAOYSA-N","target":"IGF1R","MOA":"IGF-1 inhibitor","NameAliasMer":"AG-1024","mergeMOA":"IGF-1 inhibitor","mergeTargets":"IGF1R","Ntar":1,"isLAD":false,"Target_pathway":"ESR-mediated signaling; Extra-nuclear estrogen signaling; IGF1R signaling cascade; IRS-related events triggered by IGF1R; SHC-related events triggered by IGF1R; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)"}
{"pert_id":"BRD-K34581968","pert_iname":"BMS-536924","canonical_smiles":"Cc1cc(cc2[nH]c(nc12)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O)N1CCOCC1","inchi_key":"FDBVBFZVZLTNFJ-KKPVDXMRSA-N","target":"IGF1R","MOA":"IGF-1 inhibitor","is_touchstone":1,"pubchem_cid":"11353973","NameAliasMer":"BMS-536924","MOAclue":"IGF-1 inhibitor","mergeMOA":"IGF-1 inhibitor","t_gn_sym":"AKT1; CCNE1; CDK2; CYP3A4; ERBB2; IGF1R; INSR; KDR; LCK; MET; PDGFRA; PDGFRB; RET","mergeTargets":"IGF1R; AKT1; CCNE1; CDK2; CYP3A4; ERBB2; INSR; KDR; LCK; MET; PDGFRA; PDGFRB; RET","Ntar":13,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; APC/C-mediated degradation of cell cycle proteins; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of ATR in response to replication stress; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of the pre-replicative complex; Adaptive Immune System; Aflatoxin activation and detoxification; Apoptosis; Association of TriC/CCT with target proteins during biosynthesis; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CDK-mediated phosphorylation and removal of Cdc6; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromosome Maintenance; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by Overexpressed ERBB2; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Deactivation of the beta-catenin transactivating complex; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Developmental Biology; Disease; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downstream TCR signaling; Downstream signal transduction; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug resistance of PDGFR mutants; Drug-mediated inhibition of ERBB2 signaling; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extension of Telomeres; Extra-nuclear estrogen signaling; Extracellular matrix organization; FLT3 Signaling; FLT3 signaling through SRC family kinases; FOXO-mediated transcription; Factors involved in megakaryocyte development and platelet production; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2 Phase; G2/M Checkpoints; G2/M Transition; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; Hemostasis; Homology Directed Repair; Host Interactions of HIV factors; IGF1R signaling cascade; IRS activation; IRS-related events triggered by IGF1R; Imatinib-resistant PDGFR mutants; Immune System; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Innate Immune System; Insulin receptor recycling; Insulin receptor signalling cascade; Integrin cell surface interactions; Integrin signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; MTOR signalling; Meiosis; Meiotic recombination; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of MET activity; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Orc1 removal from chromatin; PD-1 signaling; PDGFR mutants bind TKIs; PECAM1 interactions; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTEN Regulation; PTK6 Regulates Cell Cycle; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Phase I - Functionalization of compounds; Phosphorylation of CD3 and TCR zeta chains; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Processing of DNA double-strand break ends; Programmed Cell Death; Protein folding; RAB GEFs exchange GTP for GDP on RABs; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; RHOBTB3 ATPase cycle; RHOH GTPase cycle; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regorafenib-resistant PDGFR mutants; Regulation of APC/C activators between G1/S and early anaphase; Regulation of KIT signaling; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Reproduction; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SHC-related events triggered by IGF1R; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal attenuation; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MET; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant PDGFR mutants; Switching of origins to a post-replicative state; Synthesis of DNA; TCF dependent signaling in response to WNT; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; Telomere Extension By Telomerase; Telomere Maintenance; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The role of Nef in HIV-1 replication and disease pathogenesis; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Translocation of ZAP-70 to Immunological synapse; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Xenobiotics; eNOS activation; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K13049116","pert_iname":"BMS-754807","canonical_smiles":"C[C@]1(CCCN1c1nc(Nc2cc(n[nH]2)C2CC2)c2cccn2n1)C(=O)Nc1ccc(F)nc1","inchi_key":"LQVXSNNAFNGRAH-QHCPKHFHSA-N","target":"IGF1R","MOA":"IGF-1 inhibitor","is_touchstone":1,"pubchem_cid":"24785538","chembl_id":"CHEMBL575448","molregno":570962,"PubChem_ID":24785538,"DrugBank_ID":"DB15399","pref_name":"BMS-754807","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Insulin receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"BMS-754807","MOAclue":"IGF-1 inhibitor","mergeMOA":"IGF-1 inhibitor; Insulin receptor inhibitor","t_gn_sym":"AKT1; IGF1R","mergeTargets":"IGF1R; AKT1","Ntar":2,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Apoptosis; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 Signaling; FOXO-mediated transcription; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-related events triggered by IGF1R; Immune System; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; S Phase; SHC-related events triggered by IGF1R; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation"}
{"pert_id":"BRD-K32710582","pert_iname":"EI-247","canonical_smiles":"O[C@H](c1ccc2ccccc2c1)P(O)(O)=O","inchi_key":"AMJJLDJPDLKNJA-NSHDSACASA-N","target":"INSR","MOA":"IGF-1 inhibitor","is_touchstone":1,"pubchem_cid":"73707420","NameAliasMer":"EI-247","MOAclue":"IGF-1 inhibitor","mergeMOA":"IGF-1 inhibitor","t_gn_sym":"INSR","mergeTargets":"INSR","Ntar":1,"isLAD":false,"Target_pathway":"IRS activation; Insulin receptor recycling; Insulin receptor signalling cascade; Intracellular signaling by second messengers; Negative regulation of the PI3K/AKT network; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Signal Transduction; Signal attenuation; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K04833372","pert_iname":"GSK-1904529A","canonical_smiles":"CCc1cc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2ccc(OC)c(c2)C(=O)Nc2c(F)cccc2F)c(OC)cc1N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O","inchi_key":"MOSKATHMXWSZTQ-UHFFFAOYSA-N","target":"IGF1R; INSR","MOA":"IGF-1 inhibitor; Insulin receptor ligand","is_touchstone":1,"pubchem_cid":"25124816","NameAliasMer":"GSK-1904529A","MOAclue":"IGF-1 inhibitor; IGF-1R inhibitor; Insulin receptor ligand","mergeMOA":"IGF-1 inhibitor; Insulin receptor ligand; IGF-1R inhibitor","t_gn_sym":"IGF1R; INSR","mergeTargets":"IGF1R; INSR","Ntar":2,"isLAD":false,"Target_pathway":"ESR-mediated signaling; Extra-nuclear estrogen signaling; IGF1R signaling cascade; IRS activation; IRS-related events triggered by IGF1R; Insulin receptor recycling; Insulin receptor signalling cascade; Intracellular signaling by second messengers; Negative regulation of the PI3K/AKT network; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; SHC-related events triggered by IGF1R; Signal Transduction; Signal attenuation; Signaling by Insulin receptor; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)"}
{"pert_id":"BRD-K86118762","pert_iname":"linsitinib","canonical_smiles":"C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc3ccc(nc3c2)-c2ccccc2)c2c(N)nccn12","inchi_key":"PKCDDUHJAFVJJB-VLZXCDOPSA-N","target":"IGF1R; INSR","MOA":"IGF-1 inhibitor","is_touchstone":0,"pubchem_cid":"11640390","chembl_id":"CHEMBL1996234","molregno":1317525,"PubChem_ID":11640390,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"linsitinib","MOAclue":"IGF-1 inhibitor","mergeMOA":"IGF-1 inhibitor","t_gn_sym":"IGF1R; INSR; INSRR","mergeTargets":"IGF1R; INSR; INSRR","Ntar":3,"isLAD":false,"Target_pathway":"ESR-mediated signaling; Extra-nuclear estrogen signaling; IGF1R signaling cascade; IRS activation; IRS-related events triggered by IGF1R; Insulin receptor recycling; Insulin receptor signalling cascade; Intracellular signaling by second messengers; Negative regulation of the PI3K/AKT network; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; SHC-related events triggered by IGF1R; Signal Transduction; Signal attenuation; Signaling by Insulin receptor; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)"}
{"pert_id":"BRD-K07667918","pert_iname":"linsitinib","canonical_smiles":"C[C@@]1(O)CC(C1)c1nc(-c2ccc3ccc(nc3c2)-c2ccccc2)c2c(N)nccn12","inchi_key":"PKCDDUHJAFVJJB-FQFBAAABSA-N","target":"IGF1R; INSR","MOA":"IGF-1 inhibitor","is_touchstone":0,"pubchem_cid":"11640390","chembl_id":"CHEMBL1996234","molregno":1317525,"PubChem_ID":11640390,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"linsitinib","MOAclue":"IGF-1 inhibitor","mergeMOA":"IGF-1 inhibitor","t_gn_sym":"IGF1R; INSR; INSRR","mergeTargets":"IGF1R; INSR; INSRR","Ntar":3,"isLAD":false,"Target_pathway":"ESR-mediated signaling; Extra-nuclear estrogen signaling; IGF1R signaling cascade; IRS activation; IRS-related events triggered by IGF1R; Insulin receptor recycling; Insulin receptor signalling cascade; Intracellular signaling by second messengers; Negative regulation of the PI3K/AKT network; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; SHC-related events triggered by IGF1R; Signal Transduction; Signal attenuation; Signaling by Insulin receptor; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)"}
{"pert_id":"BRD-K08589866","pert_iname":"linsitinib","canonical_smiles":"CC1(C)CC(C1)c1nc(-c2ccc3ccc(nc3c2)-c2ccccc2)c2c(N)nccn12","inchi_key":"RGLPLEBXLNEXKU-UHFFFAOYSA-N","target":"IGF1R; INSR","MOA":"IGF-1 inhibitor","is_touchstone":0,"pubchem_cid":"11640390","chembl_id":"CHEMBL1996234","molregno":1317525,"PubChem_ID":11640390,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"linsitinib","MOAclue":"IGF-1 inhibitor","mergeMOA":"IGF-1 inhibitor","t_gn_sym":"IGF1R; INSR; INSRR","mergeTargets":"IGF1R; INSR; INSRR","Ntar":3,"isLAD":false,"Target_pathway":"ESR-mediated signaling; Extra-nuclear estrogen signaling; IGF1R signaling cascade; IRS activation; IRS-related events triggered by IGF1R; Insulin receptor recycling; Insulin receptor signalling cascade; Intracellular signaling by second messengers; Negative regulation of the PI3K/AKT network; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; SHC-related events triggered by IGF1R; Signal Transduction; Signal attenuation; Signaling by Insulin receptor; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)"}
{"pert_id":"BRD-K15179513","pert_iname":"NVP-ADW742","canonical_smiles":"Nc1ncnc2n(cc(-c3cccc(OCc4ccccc4)c3)c12)[C@H]1C[C@H](CN2CCCC2)C1","inchi_key":"LSFLAQVDISHMNB-AFARHQOCSA-N","target":"IGF1R","MOA":"IGF-1 inhibitor","NameAliasMer":"NVP-ADW742","mergeMOA":"IGF-1 inhibitor","mergeTargets":"IGF1R","Ntar":1,"isLAD":false,"Target_pathway":"ESR-mediated signaling; Extra-nuclear estrogen signaling; IGF1R signaling cascade; IRS-related events triggered by IGF1R; SHC-related events triggered by IGF1R; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)"}
{"pert_id":"BRD-K20696416","pert_iname":"NVP-AEW541","canonical_smiles":"C1CN(C1)CC2CC(C2)N3C=C(C4=C3N=CN=C4N)C5=CC(=CC=C5)OCC6=CC=CC=C6","inchi_key":"AECDBHGVIIRMOI-UHFFFAOYSA-N","target":"IGF1R","MOA":"IGF-1 inhibitor","is_touchstone":0,"pubchem_cid":"46881851","NameAliasMer":"NVP-AEW541","mergeMOA":"IGF-1 inhibitor","mergeTargets":"IGF1R","Ntar":1,"isLAD":false,"Target_pathway":"ESR-mediated signaling; Extra-nuclear estrogen signaling; IGF1R signaling cascade; IRS-related events triggered by IGF1R; SHC-related events triggered by IGF1R; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)"}
{"pert_id":"BRD-K98333955","pert_iname":"NVP-AEW541","canonical_smiles":"Nc1ncnc2n(cc(-c3ccc(OCc4ccccc4)cc3)c12)[C@H]1C[C@H](CN2CCC2)C1","inchi_key":"MJEHBQIPZHTMNZ-AQYVVDRMSA-N","target":"IGF1R","MOA":"IGF-1 inhibitor","is_touchstone":0,"pubchem_cid":"46881851","NameAliasMer":"NVP-AEW541","mergeMOA":"IGF-1 inhibitor","mergeTargets":"IGF1R","Ntar":1,"isLAD":false,"Target_pathway":"ESR-mediated signaling; Extra-nuclear estrogen signaling; IGF1R signaling cascade; IRS-related events triggered by IGF1R; SHC-related events triggered by IGF1R; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)"}
{"pert_id":"BRD-K24696047","pert_iname":"NVP-AEW541","canonical_smiles":"Nc1ncnc2n(cc(-c3cccc(OCc4ccccc4)c3)c12)[C@@H]1C[C@H](CN2CCC2)C1","inchi_key":"AECDBHGVIIRMOI-GRGXKFILSA-N","target":"IGF1R","MOA":"IGF-1 inhibitor","is_touchstone":0,"pubchem_cid":"46881851","NameAliasMer":"NVP-AEW541","mergeMOA":"IGF-1 inhibitor","mergeTargets":"IGF1R","Ntar":1,"isLAD":false,"Target_pathway":"ESR-mediated signaling; Extra-nuclear estrogen signaling; IGF1R signaling cascade; IRS-related events triggered by IGF1R; SHC-related events triggered by IGF1R; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)"}
{"pert_id":"BRD-K67537649","pert_iname":"PQ-401","canonical_smiles":"COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12","inchi_key":"YBLWOZUPHDKFOT-UHFFFAOYSA-N","target":"IGF1R","MOA":"IGF-1 inhibitor","is_touchstone":1,"pubchem_cid":"9549305","chembl_id":"CHEMBL439259","molregno":430212,"PubChem_ID":9549305,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PQ-401","MOAclue":"IGF-1 inhibitor; IGF-1R inhibitor","mergeMOA":"IGF-1 inhibitor; IGF-1R inhibitor","t_gn_sym":"IGF1R","mergeTargets":"IGF1R","Ntar":1,"isLAD":false,"Target_pathway":"ESR-mediated signaling; Extra-nuclear estrogen signaling; IGF1R signaling cascade; IRS-related events triggered by IGF1R; SHC-related events triggered by IGF1R; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)"}
{"pert_id":"BRD-K62196610","pert_iname":"AVN-944","canonical_smiles":"CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1","inchi_key":"GYCPCOJTCINIFZ-OXJNMPFZSA-N","target":"IMPDH1; IMPDH2","MOA":"IMPDH inhibitor","NameAliasMer":"AVN-944","mergeMOA":"IMPDH inhibitor","mergeTargets":"IMPDH1; IMPDH2","Ntar":2,"isLAD":false,"Target_pathway":"Disease; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of nucleotides; Neutrophil degranulation; Nucleobase biosynthesis; Potential therapeutics for SARS; Purine ribonucleoside monophosphate biosynthesis; SARS-CoV Infections"}
{"pert_id":"BRD-K09372874","pert_iname":"merimepodib","canonical_smiles":"COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1","inchi_key":"JBPUGFODGPKTDW-SFHVURJKSA-N","target":"IMPDH1","MOA":"IMPDH inhibitor","NameAliasMer":"merimepodib","mergeMOA":"IMPDH inhibitor","mergeTargets":"IMPDH1","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of nucleotides; Neutrophil degranulation; Nucleobase biosynthesis; Potential therapeutics for SARS; Purine ribonucleoside monophosphate biosynthesis; SARS-CoV Infections"}
{"pert_id":"BRD-K92428153","pert_iname":"mycophenolate-mofetil","canonical_smiles":"COc1c(C)c2COC(=O)c2c(O)c1CC=C(/C)CCC(=O)OCCN1CCOCC1","inchi_key":"RTGDFNSFWBGLEC-SYZQJQIISA-N","target":"IMPDH1; IMPDH2","MOA":"IMPDH inhibitor; IMPase inhibitor; Immunosuppressant; Dehydrogenase inhibitor; Hydroxycarboxylic acid receptor agonist","is_touchstone":1,"pubchem_cid":"5281078","chembl_id":"CHEMBL1456","molregno":386457,"PubChem_ID":5281078,"DrugBank_ID":"DB00688","pref_name":"MYCOPHENOLATE MOFETIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1995,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1990,"availability_type":1,"indication_class":"Immunomodulator","withdrawn_flag":0,"mechanism_of_action":"Inosine-5'-monophosphate dehydrogenase (IMPDH) inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"mycophenolate-mofetil","MOAclue":"Dehydrogenase inhibitor; Hydroxycarboxylic acid receptor agonist; Immunosuppressant; Inosine monophosphate dehydrogenase inhibitor; Inositol monophosphatase inhibitor","mergeMOA":"IMPDH inhibitor; IMPase inhibitor; Immunosuppressant; Dehydrogenase inhibitor; Hydroxycarboxylic acid receptor agonist; Inosine monophosphate dehydrogenase inhibitor; Inositol monophosphatase inhibitor; Inosine-5'-monophosphate dehydrogenase (IMPDH) inhibitor","t_gn_sym":"HCAR2; IMPDH1; IMPDH2","mergeTargets":"IMPDH1; IMPDH2; HCAR2","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Hydroxycarboxylic acid-binding receptors; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of nucleotides; Neutrophil degranulation; Nucleobase biosynthesis; Potential therapeutics for SARS; Purine ribonucleoside monophosphate biosynthesis; SARS-CoV Infections; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A82772293","pert_iname":"mepazine","canonical_smiles":"CN1CCCC(CN2c3ccccc3Sc3ccccc23)C1","inchi_key":"CBHCDHNUZWWAPP-UHFFFAOYSA-N","target":"MALT1","MOA":"MALT1 inhibitor","NameAliasMer":"mepazine","mergeMOA":"MALT1 inhibitor","mergeTargets":"MALT1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Immune System; Innate Immune System; Signaling by the B Cell Receptor (BCR); TCR signaling"}
{"pert_id":"BRD-A31521121","pert_iname":"methocarbamol","canonical_smiles":"COc1ccccc1OCC(O)COC(N)=O","inchi_key":"GNXFOGHNGIVQEH-UHFFFAOYSA-N","target":"CA1","MOA":"Muscle relaxant","is_touchstone":1,"pubchem_cid":"4107","chembl_id":"CHEMBL1201117","molregno":675068,"PubChem_ID":4107,"DrugBank_ID":"DB00423","pref_name":"METHOCARBAMOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1957,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Relaxant (skeletal muscle)","withdrawn_flag":0,"mechanism_of_action":"Carbonic anhydrase I inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"methocarbamol","MOAclue":"Muscle relaxant","mergeMOA":"Muscle relaxant; Carbonic anhydrase I inhibitor","t_gn_sym":"CA1","mergeTargets":"CA1","Ntar":1,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; O2/CO2 exchange in erythrocytes; Reversible hydration of carbon dioxide; Signaling by Interleukins; Transport of small molecules"}
{"pert_id":"BRD-K26947839","pert_iname":"BRD-K26947839","canonical_smiles":"CC(=O)c1ccc2Sc3ccccc3Nc2c1","inchi_key":"JWGBOHJGWOPYCL-UHFFFAOYSA-N","target":"NOX1","MOA":"NADPH inhibitor","is_touchstone":0,"pubchem_cid":"81131","chembl_id":"CHEMBL407734","molregno":428233,"PubChem_ID":81131,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K26947839","mergeMOA":"NADPH inhibitor","mergeTargets":"NOX1","Ntar":1,"isLAD":false,"Target_pathway":"CDC42 GTPase cycle; Disease; Infectious disease; Killing mechanisms; Leishmania infection; RAC1 GTPase cycle; RAC3 GTPase cycle; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; WNT5:FZD7-mediated leishmania damping"}
{"pert_id":"BRD-K82236179","pert_iname":"dicoumarol","canonical_smiles":"Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12","inchi_key":"DOBMPNYZJYQDGZ-UHFFFAOYSA-N","target":"NQO1; VKORC1","MOA":"NADPH inhibitor","is_touchstone":0,"pubchem_cid":"653","NameAliasMer":"dicoumarol","mergeMOA":"NADPH inhibitor","t_gn_sym":"CRYZ; NQO1; VKORC1","mergeTargets":"NQO1; VKORC1; CRYZ","Ntar":3,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of amino acids and derivatives; Metabolism of fat-soluble vitamins; Metabolism of polyamines; Metabolism of vitamin K; Metabolism of vitamins and cofactors; Regulation of ornithine decarboxylase (ODC)"}
{"pert_id":"BRD-K47335880","pert_iname":"GMX-1778","canonical_smiles":"Clc1ccc(OCCCCCCN=C(NC#N)Nc2ccncc2)cc1","inchi_key":"BOIPLTNGIAPDBY-UHFFFAOYSA-N","target":"NAMPT","MOA":"NAMPT inhibitor","NameAliasMer":"GMX-1778","mergeMOA":"NAMPT inhibitor","mergeTargets":"NAMPT","Ntar":1,"isLAD":false,"Target_pathway":"BMAL1:CLOCK,NPAS2 activates circadian gene expression; Circadian Clock; Metabolism; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism"}
{"pert_id":"BRD-K83289131","pert_iname":"CAY-10618","canonical_smiles":"O=C(CCCCCCCn1cc(nn1)-c1cccnc1)Nc1ccccc1-c1ccccc1","inchi_key":"SJOLTIOPWDLDEB-UHFFFAOYSA-N","target":"NAMPT","MOA":"NAMPT inhibitor","is_touchstone":1,"pubchem_cid":"44819697","chembl_id":"CHEMBL568305","molregno":573982,"PubChem_ID":44819697,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CAY-10618","MOAclue":"NAMPT inhibitor","mergeMOA":"NAMPT inhibitor","mergeTargets":"NAMPT","Ntar":1,"isLAD":false,"Target_pathway":"BMAL1:CLOCK,NPAS2 activates circadian gene expression; Circadian Clock; Metabolism; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism"}
{"pert_id":"BRD-K65716359","pert_iname":"exifone","canonical_smiles":"Oc1ccc(C(=O)c2cc(O)c(O)c(O)c2)c(O)c1O","inchi_key":"XEDWWPGWIXPVRQ-UHFFFAOYSA-N","target":"TYR","MOA":"Nootropic agent","is_touchstone":0,"pubchem_cid":"40399","chembl_id":"CHEMBL329522","molregno":163172,"PubChem_ID":40399,"pref_name":"EXIFONE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"withdrawn_flag":1,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Exifone possesses potent anti-radical properties, and has beneficial effects on age-related cognitive disorders.","NameAliasMer":"exifone","mergeMOA":"Nootropic agent; Unknown","mergeTargets":"TYR","Ntar":1,"isLAD":false,"Target_pathway":"Melanin biosynthesis; Metabolism; Metabolism of amino acids and derivatives"}
{"pert_id":"BRD-K33204703","pert_iname":"AG-370","canonical_smiles":"NC(=C(C#N)C#N)/C(=C/c1ccc2[nH]ccc2c1)/C#N","inchi_key":"CMMDWEJTQUTCKG-WUXMJOGZSA-N","target":"PDGFRB","MOA":"PDGFR inhibitor","is_touchstone":1,"pubchem_cid":"5328748","chembl_id":"CHEMBL59150","molregno":87728,"PubChem_ID":5328748,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AG-370","MOAclue":"PDGFR receptor inhibitor","mergeMOA":"PDGFR inhibitor; PDGFR receptor inhibitor","t_gn_sym":"PDGFRB","mergeTargets":"PDGFRB","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of the PI3K/AKT network; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; Signal Transduction; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K29905972","pert_iname":"axitinib","canonical_smiles":"CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1","inchi_key":"RITAVMQDGBJQJZ-FMIVXFBMSA-N","target":"FLT1; FLT4; KDR","MOA":"PDGFR inhibitor; VEGFR inhibitor","is_touchstone":1,"pubchem_cid":"6450551","chembl_id":"CHEMBL1289926","molregno":716337,"PubChem_ID":6450551,"DrugBank_ID":"DB06626","pref_name":"AXITINIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2012,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2005,"availability_type":1,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Vascular endothelial growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"axitinib","MOAclue":"PDGFR receptor inhibitor; VEGFR inhibitor","mergeMOA":"PDGFR inhibitor; VEGFR inhibitor; PDGFR receptor inhibitor; Vascular endothelial growth factor receptor inhibitor","t_gn_sym":"ABL2; AURKC; CSF1; CYP3A5; FLT1; FLT4; KDR; KIT; PDGFRA; PDGFRB; PLK4","mergeTargets":"FLT1; FLT4; KDR; ABL2; AURKC; CSF1; CYP3A5; KIT; PDGFRA; PDGFRB; PLK4","Ntar":11,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Aflatoxin activation and detoxification; Anchoring of the basal body to the plasma membrane; Axon guidance; Biological oxidations; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; Extracellular matrix organization; FLT3 Signaling; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Integrin cell surface interactions; Interleukin-10 signaling; Intracellular signaling by second messengers; KIT mutants bind TKIs; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; Metabolism; Metabolism of proteins; Mitotic G2-G2/M phases; Mitotic Prometaphase; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Nilotinib-resistant KIT mutants; Organelle biogenesis and maintenance; Other interleukin signaling; PDGFR mutants bind TKIs; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Post-translational protein modification; Post-translational protein phosphorylation; RAC1 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RHO GTPase cycle; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of KIT signaling; Regulation of PLK1 Activity at G2/M Transition; Role of ABL in ROBO-SLIT signaling; Signal Transduction; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH4; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Xenobiotics"}
{"pert_id":"BRD-K43621685","pert_iname":"CP-673451","canonical_smiles":"COCCOc1ccc2n(cnc2c1)-c1ccc2cccc(N3CCC(N)CC3)c2n1","inchi_key":"DEEOXSOLTLIWMG-UHFFFAOYSA-N","target":"PDGFRB","MOA":"PDGFR inhibitor","NameAliasMer":"CP-673451","mergeMOA":"PDGFR inhibitor","mergeTargets":"PDGFRB","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of the PI3K/AKT network; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; Signal Transduction; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K22127577","pert_iname":"crenolanib","canonical_smiles":"CC1(COc2ccc3n(cnc3c2)-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1","inchi_key":"DYNHJHQFHQTFTP-UHFFFAOYSA-N","target":"PDGFRA; PDGFRB","MOA":"PDGFR inhibitor","NameAliasMer":"crenolanib","mergeMOA":"PDGFR inhibitor","mergeTargets":"PDGFRA; PDGFRB","Ntar":2,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of PDGFR mutants; Imatinib-resistant PDGFR mutants; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of the PI3K/AKT network; PDGFR mutants bind TKIs; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; Regorafenib-resistant PDGFR mutants; Signal Transduction; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant PDGFR mutants"}
{"pert_id":"BRD-K78692225","pert_iname":"leflunomide","canonical_smiles":"Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"VHOGYURTWQBHIL-UHFFFAOYSA-N","target":"DHODH","MOA":"PDGFR inhibitor; Dihydroorotate dehydrogenase inhibitor","is_touchstone":1,"pubchem_cid":"3899","chembl_id":"CHEMBL960","molregno":93895,"PubChem_ID":3899,"DrugBank_ID":"DB01097","pref_name":"LEFLUNOMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1998,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1998,"availability_type":1,"withdrawn_flag":0,"mechanism_of_action":"Dihydroorotate dehydrogenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"leflunomide","MOAclue":"Dihydroorotate dehydrogenase inhibitor; PDGFR receptor inhibitor","mergeMOA":"PDGFR inhibitor; Dihydroorotate dehydrogenase inhibitor; PDGFR receptor inhibitor","t_gn_sym":"AHR; DHODH; PTK2B; STAT6","mergeTargets":"DHODH; AHR; PTK2B; STAT6","Ntar":4,"isLAD":false,"Target_pathway":"Aryl hydrocarbon receptor signalling; Biological oxidations; Cell-Cell communication; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; Downstream signal transduction; Endogenous sterols; Immune System; Innate Immune System; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of nucleotides; Nucleobase biosynthesis; PPARA activates gene expression; Phase I - Functionalization of compounds; Pyrimidine biosynthesis; RHO GTPase cycle; RHOU GTPase cycle; Regulation of lipid metabolism by PPARalpha; STAT6-mediated induction of chemokines; STING mediated induction of host immune responses; Signal Transduction; Signal regulatory protein family interactions; Signaling by Interleukins; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; VEGFA-VEGFR2 Pathway; Xenobiotics"}
{"pert_id":"BRD-K99749624","pert_iname":"linifanib","canonical_smiles":"Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1","inchi_key":"MPVGZUGXCQEXTM-UHFFFAOYSA-N","target":"CSF1R; FLT1; FLT3; FLT4; KDR; PDGFRB","MOA":"PDGFR inhibitor; VEGFR inhibitor","is_touchstone":1,"pubchem_cid":"11485656","chembl_id":"CHEMBL223360","molregno":371147,"PubChem_ID":11485656,"pref_name":"LINIFANIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2009,"usan_stem":"-anib","usan_stem_definition":"angiogenesis inhibitors","withdrawn_flag":0,"mechanism_of_action":"Macrophage colony stimulating factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"linifanib","MOAclue":"PDGFR receptor inhibitor; VEGFR inhibitor","mergeMOA":"PDGFR inhibitor; VEGFR inhibitor; PDGFR receptor inhibitor; Macrophage colony stimulating factor receptor inhibitor","t_gn_sym":"AURKC; CDK13; CDK19; CDK8; CSF1; CSF1R; DDR1; EPHB6; FLT1; FLT3; FLT4; HIPK4; KDR; KIT; MUSK; PDGFRA; PDGFRB; RET; TEK","mergeTargets":"CSF1R; FLT1; FLT3; FLT4; KDR; PDGFRB; AURKC; CDK13; CDK19; CDK8; CSF1; DDR1; EPHB6; HIPK4; KIT; MUSK; PDGFRA; RET; TEK","Ntar":19,"isLAD":false,"Target_pathway":"Axon guidance; Cell surface interactions at the vascular wall; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytokine Signaling in Immune system; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; ECM proteoglycans; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; Ephrin signaling; Extracellular matrix organization; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Innate Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Interleukin-10 signaling; Intracellular signaling by second messengers; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; Metabolism; Metabolism of lipids; Metabolism of proteins; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Neutrophil degranulation; Nilotinib-resistant KIT mutants; Non-integrin membrane-ECM interactions; Other interleukin signaling; PDGFR mutants bind TKIs; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Post-translational protein modification; Post-translational protein phosphorylation; RAF/MAP kinase cascade; RET signaling; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of KIT signaling; Regulation of lipid metabolism by PPARalpha; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH4; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TP53 Regulates Transcription of DNA Repair Genes; Tie2 Signaling; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K60487568","pert_iname":"SU-4312","canonical_smiles":"CN(C)c1ccc(C=C2C(=O)Nc3ccccc23)cc1","inchi_key":"UAKWLVYMKBWHMX-UHFFFAOYSA-N","target":"KDR","MOA":"PDGFR inhibitor; VEGFR inhibitor; Tyrosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"6450842","chembl_id":"CHEMBL328710","molregno":141768,"PubChem_ID":6450842,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SU-4312","MOAclue":"PDGFR receptor inhibitor; Tyrosine kinase inhibitor; VEGFR inhibitor","mergeMOA":"PDGFR inhibitor; VEGFR inhibitor; Tyrosine kinase inhibitor; PDGFR receptor inhibitor","t_gn_sym":"KDR; PDGFRB","mergeTargets":"KDR; PDGFRB","Ntar":2,"isLAD":true,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Extracellular matrix organization; Integrin cell surface interactions; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of the PI3K/AKT network; Neurophilin interactions with VEGF and VEGFR; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; Signal Transduction; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K20287671","pert_iname":"SU-4312","canonical_smiles":"CN(C)c1ccc(cc1)C=C1/C(=O)Nc2ccccc12","inchi_key":"UAKWLVYMKBWHMX-PTNGSMBKSA-N","target":"KDR","MOA":"PDGFR inhibitor; VEGFR inhibitor; Tyrosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"6450842","chembl_id":"CHEMBL328710","molregno":141768,"PubChem_ID":6450842,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SU-4312","MOAclue":"PDGFR receptor inhibitor; Tyrosine kinase inhibitor; VEGFR inhibitor","mergeMOA":"PDGFR inhibitor; VEGFR inhibitor; Tyrosine kinase inhibitor; PDGFR receptor inhibitor","t_gn_sym":"KDR; PDGFRB","mergeTargets":"KDR; PDGFRB","Ntar":2,"isLAD":true,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Extracellular matrix organization; Integrin cell surface interactions; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of the PI3K/AKT network; Neurophilin interactions with VEGF and VEGFR; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; Signal Transduction; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K95763993","pert_iname":"trapidil","canonical_smiles":"CCN(CC)c1cc(C)nc2ncnn12","inchi_key":"GSNOZLZNQMLSKJ-UHFFFAOYSA-N","target":"PDGFRA","MOA":"PDGFR inhibitor","is_touchstone":1,"pubchem_cid":"5531","chembl_id":"CHEMBL132767","molregno":223582,"PubChem_ID":5531,"DrugBank_ID":"DB09283","pref_name":"TRAPIDIL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-dil","usan_stem_definition":"vasodilators (undefined group)","withdrawn_flag":0,"NameAliasMer":"trapidil","MOAclue":"PDGFR receptor inhibitor","mergeMOA":"PDGFR inhibitor; PDGFR receptor inhibitor","t_gn_sym":"FGFR3; PDE10A; PDE11A; PDE1A; PDE1B; PDE1C; PDE2A; PDE3A; PDE3B; PDE4A; PDE4B; PDE4C; PDE4D; PDE5A; PDE6A; PDE6B; PDE6C; PDE7A; PDE7B; PDE8A; PDE8B; PDE9A; PDGFRA","mergeTargets":"PDGFRA; FGFR3; PDE10A; PDE11A; PDE1A; PDE1B; PDE1C; PDE2A; PDE3A; PDE3B; PDE4A; PDE4B; PDE4C; PDE4D; PDE5A; PDE6A; PDE6B; PDE6C; PDE7A; PDE7B; PDE8A; PDE8B; PDE9A","Ntar":23,"isLAD":false,"Target_pathway":"Activation of the phototransduction cascade; Beta-catenin independent WNT signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cam-PDE 1 activation; Constitutive Signaling by Aberrant PI3K in Cancer; DAG and IP3 signaling; DARPP-32 events; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Downstream signaling of activated FGFR3; Drug resistance of PDGFR mutants; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3b ligand binding and activation; FGFR3c ligand binding and activation; FRS-mediated FGFR3 signaling; G alpha (i) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant PDGFR mutants; Inactivation, recovery and regulation of the phototransduction cascade; Insulin receptor signalling cascade; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of FGFR3 signaling; Negative regulation of the PI3K/AKT network; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; PDE3B signalling; PDGFR mutants bind TKIs; PI-3K cascade:FGFR3; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKB-mediated events; PLC beta mediated events; Phospholipase C-mediated cascade; FGFR3; Platelet homeostasis; RAF/MAP kinase cascade; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Regorafenib-resistant PDGFR mutants; SHC-mediated cascade:FGFR3; Sensory Perception; Signal Transduction; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by GPCR; Signaling by Insulin receptor; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by WNT; Signaling by activated point mutants of FGFR3; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant PDGFR mutants; The phototransduction cascade; Visual phototransduction; cGMP effects; t(4;14) translocations of FGFR3"}
{"pert_id":"BRD-K30020243","pert_iname":"aliskiren","canonical_smiles":"COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC","inchi_key":"UXOWGYHJODZGMF-QORCZRPOSA-N","target":"REN","MOA":"Renin inhibitor; Protease inhibitor; Peptidase inhibitor; Anti-hypertensive agent","is_touchstone":1,"pubchem_cid":"5493444","chembl_id":"CHEMBL1639","molregno":480746,"PubChem_ID":5493444,"DrugBank_ID":"DB09026","pref_name":"ALISKIREN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2007,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2005,"availability_type":1,"usan_stem":"-kiren","usan_stem_definition":"renin inhibitors","withdrawn_flag":0,"NameAliasMer":"aliskiren","MOAclue":"Antihypertensive; Peptidase inhibitor; Protease inhibitor; Renin inhibitor","mergeMOA":"Renin inhibitor; Protease inhibitor; Peptidase inhibitor; Anti-hypertensive agent; Antihypertensive","t_gn_sym":"ACE2; AGT; CMA1; CPA3; CTSG; CTSZ; ENPEP; REN","mergeTargets":"REN; ACE2; AGT; CMA1; CPA3; CTSG; CTSZ; ENPEP","Ntar":8,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Antimicrobial peptides; Asparagine N-linked glycosylation; Attachment and Entry; COPII-mediated vesicle transport; Cargo concentration in the ER; Cell recruitment (pro-inflammatory response); Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Degradation of the extracellular matrix; Disease; ER to Golgi Anterograde Transport; Extracellular matrix organization; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Leishmania infection; Lysosome Vesicle Biogenesis; Membrane Trafficking; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of lipids; Metabolism of proteins; Neutrophil degranulation; PPARA activates gene expression; Peptide hormone metabolism; Peptide ligand-binding receptors; Post-translational protein modification; Potential therapeutics for SARS; Purinergic signaling in leishmaniasis infection; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of lipid metabolism by PPARalpha; Response of Mtb to phagocytosis; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Suppression of apoptosis; Transport to the Golgi and subsequent modification; Vesicle-mediated transport; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K81694556","pert_iname":"VTP-27999","canonical_smiles":"CN[C@H](CNC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(Cl)c1)C[C@H]1CCCOC1","inchi_key":"NXWASIVXQMMPLM-ZXMXYHOLSA-N","target":"REN","MOA":"Renin inhibitor","NameAliasMer":"VTP-27999","mergeMOA":"Renin inhibitor","mergeTargets":"REN","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism"}
{"pert_id":"BRD-K99696746","pert_iname":"fatostatin","canonical_smiles":"CCCc1cc(ccn1)c2nc(cs2)c3ccc(C)cc3","inchi_key":"ZROSUBKIGBSZCG-UHFFFAOYSA-N","target":"SREBF1; SREBF2","MOA":"SREBP inhibitor","is_touchstone":1,"pubchem_cid":"2850562","chembl_id":"CHEMBL1455549","molregno":879433,"PubChem_ID":2850562,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fatostatin","MOAclue":"SREBP inhibitor","mergeMOA":"SREBP inhibitor","t_gn_sym":"SREBF1; SREBF2","mergeTargets":"SREBF1; SREBF2","Ntar":2,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Circadian Clock; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of steroids; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 and NR1H3-mediated signaling; Nervous system development; PPARA activates gene expression; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Signal Transduction; Signaling by Nuclear Receptors; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K34185671","pert_iname":"AMG-517","canonical_smiles":"CC(=O)Nc1nc2c(Oc3cc(ncn3)-c3ccc(cc3)C(F)(F)F)cccc2s1","inchi_key":"YUTIXVXZQIQWGY-UHFFFAOYSA-N","target":"TRPV1","MOA":"TRPV antagonist","NameAliasMer":"AMG-517","mergeMOA":"TRPV antagonist","mergeTargets":"TRPV1","Ntar":1,"isLAD":false,"Target_pathway":"Ion channel transport; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K43068349","pert_iname":"AMG-9810","canonical_smiles":"CC(C)(C)c1ccc(C=CC(=O)Nc2ccc3OCCOc3c2)cc1","inchi_key":"GZTFUVZVLYUPRG-UHFFFAOYSA-N","target":"TRPV1","MOA":"TRPV antagonist","is_touchstone":1,"pubchem_cid":"680502","chembl_id":"CHEMBL195789","molregno":323063,"PubChem_ID":680502,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AMG-9810","MOAclue":"TRPV antagonist","mergeMOA":"TRPV antagonist","t_gn_sym":"TRPV1","mergeTargets":"TRPV1","Ntar":1,"isLAD":false,"Target_pathway":"Ion channel transport; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K01995783","pert_iname":"AMG-9810","canonical_smiles":"CC(C)(C)c1ccc(cc1)C=CC(=O)Nc1ccc2OCCOc2c1","inchi_key":"GZTFUVZVLYUPRG-IZZDOVSWSA-N","target":"TRPV1","MOA":"TRPV antagonist","is_touchstone":1,"pubchem_cid":"680502","chembl_id":"CHEMBL195789","molregno":323063,"PubChem_ID":680502,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AMG-9810","MOAclue":"TRPV antagonist","mergeMOA":"TRPV antagonist","t_gn_sym":"TRPV1","mergeTargets":"TRPV1","Ntar":1,"isLAD":false,"Target_pathway":"Ion channel transport; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K51770398","pert_iname":"JNJ-17203212","canonical_smiles":"FC(F)(F)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2C(F)(F)F)nc1","inchi_key":"JFRYYGVYCWYIDQ-UHFFFAOYSA-N","target":"TRPV1","MOA":"TRPV antagonist","NameAliasMer":"JNJ-17203212","mergeMOA":"TRPV antagonist","mergeTargets":"TRPV1","Ntar":1,"isLAD":false,"Target_pathway":"Ion channel transport; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K08832567","pert_iname":"naringenin","canonical_smiles":"Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1","inchi_key":"FTVWIRXFELQLPI-ZDUSSCGKSA-N","target":"CYP19A1; ESR2","MOA":"TRPV antagonist; Aromatase inhibitor","is_touchstone":1,"pubchem_cid":"439246","chembl_id":"CHEMBL9352","molregno":5170,"PubChem_ID":439246,"DrugBank_ID":"DB03467","pref_name":"NARINGENIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"naringenin","MOAclue":"Aromatase inhibitor; TRPV antagonist","mergeMOA":"TRPV antagonist; Aromatase inhibitor","t_gn_sym":"AKR1C1; CYP19A1; CYP1B1; ESR2; GLO1; HSD17B1; KANSL3; SHBG","mergeTargets":"CYP19A1; ESR2; AKR1C1; CYP1B1; GLO1; HSD17B1; KANSL3; SHBG","Ntar":8,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Defective CYP1B1 causes Glaucoma; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Endogenous sterols; Estrogen biosynthesis; Extra-nuclear estrogen signaling; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; HATs acetylate histones; Intracellular signaling by second messengers; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by Nuclear Receptors; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); The canonical retinoid cycle in rods (twilight vision); The citric acid (TCA) cycle and respiratory electron transport; Visual phototransduction"}
{"pert_id":"BRD-A94669766","pert_iname":"naringenin","canonical_smiles":"Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2","inchi_key":"FTVWIRXFELQLPI-UHFFFAOYSA-N","target":"CYP19A1; ESR2","MOA":"TRPV antagonist; Aromatase inhibitor","is_touchstone":1,"pubchem_cid":"439246","chembl_id":"CHEMBL9352","molregno":5170,"PubChem_ID":439246,"DrugBank_ID":"DB03467","pref_name":"NARINGENIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"naringenin","MOAclue":"Aromatase inhibitor; TRPV antagonist","mergeMOA":"TRPV antagonist; Aromatase inhibitor","t_gn_sym":"AKR1C1; CYP19A1; CYP1B1; ESR2; GLO1; HSD17B1; KANSL3; SHBG","mergeTargets":"CYP19A1; ESR2; AKR1C1; CYP1B1; GLO1; HSD17B1; KANSL3; SHBG","Ntar":8,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Defective CYP1B1 causes Glaucoma; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Endogenous sterols; Estrogen biosynthesis; Extra-nuclear estrogen signaling; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; HATs acetylate histones; Intracellular signaling by second messengers; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by Nuclear Receptors; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); The canonical retinoid cycle in rods (twilight vision); The citric acid (TCA) cycle and respiratory electron transport; Visual phototransduction"}
{"pert_id":"BRD-K21350491","pert_iname":"phenamil","canonical_smiles":"Nc1nc(N)c(nc1Cl)C(=O)NC(=N)Nc2ccccc2","inchi_key":"NIOHELZQFBGCEO-UHFFFAOYSA-N","target":"PKD2L1","MOA":"TRPV antagonist","is_touchstone":1,"pubchem_cid":"135403792","chembl_id":"CHEMBL211502","molregno":352494,"PubChem_ID":135403792,"pref_name":"PHENAMIL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"phenamil","MOAclue":"TRPV antagonist","mergeMOA":"TRPV antagonist","t_gn_sym":"PKD2L1","mergeTargets":"PKD2L1","Ntar":1,"isLAD":false}
{"pert_id":"BRD-K95581532","pert_iname":"RN-1734","canonical_smiles":"CC(C)NCCN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1Cl","inchi_key":"IHYZMEAZAIFMTN-UHFFFAOYSA-N","target":"TRPV4","MOA":"TRPV antagonist","NameAliasMer":"RN-1734","mergeMOA":"TRPV antagonist","mergeTargets":"TRPV4","Ntar":1,"isLAD":false,"Target_pathway":"Ion channel transport; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K61536336","pert_iname":"SB-366791","canonical_smiles":"COc1cccc(NC(=O)C=Cc2ccc(Cl)cc2)c1","inchi_key":"RYAMDQKWNKKFHD-JXMROGBWSA-N","target":"TRPV1","MOA":"TRPV antagonist","is_touchstone":1,"pubchem_cid":"667594","chembl_id":"CHEMBL122413","molregno":199113,"PubChem_ID":667594,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-366791","MOAclue":"TRPV antagonist","mergeMOA":"TRPV antagonist","t_gn_sym":"TRPV1","mergeTargets":"TRPV1","Ntar":1,"isLAD":false,"Target_pathway":"Ion channel transport; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K59331372","pert_iname":"SB-366791","canonical_smiles":"COc1cccc(NC(=O)C=Cc2ccc(Cl)cc2)c1","inchi_key":"RYAMDQKWNKKFHD-UHFFFAOYSA-N","target":"TRPV1","MOA":"TRPV antagonist","is_touchstone":1,"pubchem_cid":"667594","chembl_id":"CHEMBL122413","molregno":199113,"PubChem_ID":667594,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-366791","MOAclue":"TRPV antagonist","mergeMOA":"TRPV antagonist","t_gn_sym":"TRPV1","mergeTargets":"TRPV1","Ntar":1,"isLAD":false,"Target_pathway":"Ion channel transport; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K65991129","pert_iname":"SB-705498","canonical_smiles":"FC(F)(F)c1ccc(nc1)N1CC[C@H](C1)NC(=O)Nc1ccccc1Br","inchi_key":"JYILLRHXRVTRSH-GFCCVEGCSA-N","target":"TRPV1","MOA":"TRPV antagonist","NameAliasMer":"SB-705498","mergeMOA":"TRPV antagonist","mergeTargets":"TRPV1","Ntar":1,"isLAD":false,"Target_pathway":"Ion channel transport; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K97951054","pert_iname":"BRD-K97951054","canonical_smiles":"Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12","inchi_key":"AQZHBCDRWFMXIN-UHFFFAOYSA-N","target":"PIM1; AURKB","MOA":"VEGFR inhibitor; Pim kinase inhibitor; Aurora kinase inhibitor","is_touchstone":0,"pubchem_cid":"5281657","chembl_id":"CHEMBL466154","molregno":463705,"PubChem_ID":5281657,"pref_name":"NORLICHEXANTHONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K97951054","mergeMOA":"VEGFR inhibitor; Pim kinase inhibitor; Aurora kinase inhibitor","mergeTargets":"PIM1; AURKB","Ntar":2,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; EML4 and NUDC in mitotic spindle formation; FLT3 signaling in disease; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Regulation of MECP2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by Interleukins; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K51544265","pert_iname":"cabozantinib","canonical_smiles":"COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC","inchi_key":"ONIQOQHATWINJY-UHFFFAOYSA-N","target":"FLT3; KDR; KIT; MET; RET; TEK","MOA":"VEGFR inhibitor; RET tyrosine kinase inhibitor","NameAliasMer":"cabozantinib","mergeMOA":"VEGFR inhibitor; RET tyrosine kinase inhibitor","t_gn_sym":"KDR; MET; RET","mergeTargets":"FLT3; KDR; KIT; MET; RET; TEK","Ntar":6,"isLAD":false,"Target_pathway":"Axon guidance; Cell surface interactions at the vascular wall; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; Extracellular matrix organization; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Immune System; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Insulin receptor signalling cascade; Integrin cell surface interactions; Intracellular signaling by second messengers; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Masitinib-resistant KIT mutants; Negative regulation of FLT3; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Nilotinib-resistant KIT mutants; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RET signaling; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regulation of KIT signaling; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by KIT in disease; Signaling by MET; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sunitinib-resistant KIT mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Tie2 Signaling; Transcriptional Regulation by MECP2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K03449891","pert_iname":"foretinib","canonical_smiles":"COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1","inchi_key":"CXQHYVUVSFXTMY-UHFFFAOYSA-N","target":"KDR; MET","MOA":"VEGFR inhibitor","is_touchstone":0,"pubchem_cid":"42642645","chembl_id":"CHEMBL1230609","molregno":692959,"PubChem_ID":42642645,"DrugBank_ID":"DB12307","pref_name":"FORETINIB","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2009,"usan_stem":"-retin-; -tinib","usan_stem_definition":"retinol derivatives; tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Hepatocyte growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"foretinib","mergeMOA":"VEGFR inhibitor; Hepatocyte growth factor receptor inhibitor","t_gn_sym":"ABL2; ALK; AURKC; AXL; BLK; BTK; CDK14; CDK15; CDK19; CDK7; CHEK2; DDR1; DDR2; EPHA1; EPHA2; EPHA3; EPHA4; EPHA5; EPHA6; EPHA7; EPHA8; EPHB1; EPHB2; EPHB3; EPHB4; EPHB6; FER; FGR; FLT4; FYN; HCK; HGF; HIPK3; HIPK4; INSRR; ITK; KDR; MAP2K1; MAP2K2; MAP2K5; MAP3K12; MAP3K13; MAP3K19; MAP4K1; MAP4K5; MAPK13; MAPK15; MERTK; MKNK1; MKNK2; MLTK; MST1R; MUSK; NTRK1; NTRK2; NTRK3; PDGFRA; PIP4K2C; PLK4; PTK2B; PTK6; RET; RIPK2; ROS1; SLK; SRMS; STK10; TEK; TIE1; TNK1; TYRO3; YES1","mergeTargets":"KDR; MET; ABL2; ALK; AURKC; AXL; BLK; BTK; CDK14; CDK15; CDK19; CDK7; CHEK2; DDR1; DDR2; EPHA1; EPHA2; EPHA3; EPHA4; EPHA5; EPHA6; EPHA7; EPHA8; EPHB1; EPHB2; EPHB3; EPHB4; EPHB6; FER; FGR; FLT4; FYN; HCK; HGF; HIPK3; HIPK4; INSRR; ITK; MAP2K1; MAP2K2; MAP2K5; MAP3K12; MAP3K13; MAP3K19; MAP4K1; MAP4K5; MAPK13; MAPK15; MERTK; MKNK1; MKNK2; MLTK; MST1R; MUSK; NTRK1; NTRK2; NTRK3; PDGFRA; PIP4K2C; PLK4; PTK2B; PTK6; RET; RIPK2; ROS1; SLK; SRMS; STK10; TEK; TIE1; TNK1; TYRO3; YES1","Ntar":73,"isLAD":false,"Target_pathway":"ALK mutants bind TKIs; ARMS-mediated activation; ASP-3026- resistant ALK mutants; AURKA Activation by TPX2; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activated NTRK3 signals through PI3K; Activated NTRK3 signals through PLCG1; Activated NTRK3 signals through RAS; Activation of TRKA receptors; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Axon guidance; BDNF activates NTRK2 (TRKB) signaling; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Cilium Assembly; Class I MHC mediated antigen processing & presentation; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Death Receptor Signalling; Dectin-2 family; Deubiquitination; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Drug resistance of ALK mutants; Drug resistance of PDGFR mutants; Dual incision in TC-NER; ECM proteoglycans; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ER-Phagosome pathway; ERBB2 Activates PTK6 Signaling; Ephrin signaling; Epigenetic regulation of gene expression; Extracellular matrix organization; FCERI mediated Ca+2 mobilization; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of Incision Complex in GG-NER; Formation of RNA Pol II elongation complex; Formation of TC-NER Pre-Incision Complex; Formation of the Early Elongation Complex; Formation of the HIV-1 Early Elongation Complex; Frs2-mediated activation; G alpha (12/13) signalling events; G alpha (q) signalling events; G beta:gamma signalling through BTK; G-protein beta:gamma signalling; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GPCR downstream signalling; GPVI-mediated activation cascade; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV Transcription Initiation; Hemostasis; Host Interactions of HIV factors; IRAK4 deficiency (TLR2/4); Imatinib-resistant PDGFR mutants; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Innate Immune System; Integrin cell surface interactions; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-7 signaling; Intracellular signaling by second messengers; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; L1CAM interactions; Late Phase of HIV Life Cycle; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Metabolism; Metabolism of RNA; Metabolism of lipids; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Prometaphase; MyD88 cascade initiated on plasma membrane; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NGF-independant TRKA activation; NOD1/2 Signaling Pathway; NOTCH4 Intracellular Domain Regulates Transcription; NTF3 activates NTRK2 (TRKB) signaling; NTF3 activates NTRK3 signaling; NTF4 activates NTRK2 (TRKB) signaling; NTRK2 activates RAC1; NTRK3 as a dependence receptor; NVP-TAE684-resistant ALK mutants; Nef and signal transduction; Negative epigenetic regulation of rRNA expression; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of FLT3; Negative regulation of MAPK pathway; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; Netrin-1 signaling; Neuronal System; Neurophilin interactions with VEGF and VEGFR; Neutrophil degranulation; NoRC negatively regulates rRNA expression; Non-integrin membrane-ECM interactions; Nuclear events stimulated by ALK signaling in cancer; Nucleotide Excision Repair; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PDGFR mutants bind TKIs; PECAM1 interactions; PI Metabolism; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P Regulates TP53 Acetylation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC-gamma1 signalling; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PPARA activates gene expression; PTK6 Activates STAT3; PTK6 Down-Regulation; PTK6 Expression; PTK6 Regulates Cell Cycle; PTK6 Regulates Proteins Involved in RNA Processing; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; PTK6 promotes HIF1A stabilization; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phospholipid metabolism; Platelet Adhesion to exposed collagen; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Prolonged ERK activation events; Protein-protein interactions at synapses; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOG GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RNA Pol II CTD phosphorylation and interaction with CE; RNA Pol II CTD phosphorylation and interaction with CE during HIV infection; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Escape; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase I Transcription Termination; RNA Polymerase II HIV Promoter Escape; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Promoter Escape; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA Polymerase II Transcription Initiation; RNA Polymerase II Transcription Initiation And Promoter Clearance; RNA Polymerase II Transcription Pre-Initiation And Promoter Opening; RNA polymerase II transcribes snRNA genes; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; RUNX1 regulates transcription of genes involved in BCR signaling; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Receptor-type tyrosine-protein phosphatases; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Reelin signalling pathway; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of actin dynamics for phagocytic cup formation; Regulation of lipid metabolism by PPARalpha; Regulation of signaling by CBL; Response to elevated platelet cytosolic Ca2+; Retrograde neurotrophin signalling; Role of ABL in ROBO-SLIT signaling; Role of LAT2/NTAL/LAB on calcium mobilization; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion; Sema3A PAK dependent Axon repulsion; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signal regulatory protein family interactions; Signal transduction by L1; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by CSF3 (G-CSF); Signaling by ERBB2; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MAP2K mutants; Signaling by MET; Signaling by MST1; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERK5; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; Sorafenib-resistant PDGFR mutants; Spry regulation of FGF signaling; Stabilization of p53; Sunitinib-resistant PDGFR mutants; Synthesis of PIPs at the plasma membrane; Synthesis of PIPs in the nucleus; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; TRKA activation by NGF; Tat-mediated elongation of the HIV-1 transcript; The role of Nef in HIV-1 replication and disease pathogenesis; Tie2 Signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription of the HIV genome; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation of pluripotent stem cells; Transcriptional regulation of white adipocyte differentiation; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; activated TAK1 mediates p38 MAPK activation; alectinib resistant ALK mutants; brigatinib-resistant ALK mutants; ceritinib-resistant ALK mutants; crizotinib-resistant ALK mutants; lorlatinib-resistant ALK mutants; mRNA Capping; p38MAPK events; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K69001009","pert_iname":"golvatinib","canonical_smiles":"CN1CCN(CC1)C1CCN(CC1)C(=O)Nc1cc(Oc2ccc(NC(=O)C3(CC3)C(=O)Nc3ccc(F)cc3)c(F)c2)ccn1","inchi_key":"UQRCJCNVNUFYDX-UHFFFAOYSA-N","target":"KDR; MET","MOA":"VEGFR inhibitor","NameAliasMer":"golvatinib","mergeMOA":"VEGFR inhibitor","mergeTargets":"KDR; MET","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Integrin cell surface interactions; Intracellular signaling by second messengers; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by MET; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Transcriptional Regulation by MECP2; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K95655893","pert_iname":"MAZ-51","canonical_smiles":"CN(C)c1ccc(/C=C/2C(=O)Nc3ccccc23)c4ccccc14","inchi_key":"VFCXONOPGCDDBQ-AQTBWJFISA-N","target":"FLT4","MOA":"VEGFR inhibitor","is_touchstone":1,"pubchem_cid":"53230017","NameAliasMer":"MAZ-51","MOAclue":"VEGFR inhibitor","mergeMOA":"VEGFR inhibitor","t_gn_sym":"FLT4","mergeTargets":"FLT4","Ntar":1,"isLAD":false,"Target_pathway":"NOTCH4 Intracellular Domain Regulates Transcription; Signal Transduction; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions"}
{"pert_id":"BRD-K33193182","pert_iname":"methylnorlichexanthone","canonical_smiles":"COc1cc(C)c2c(=O)c3c(O)cc(O)cc3oc2c1","inchi_key":"RFENQGQGMLPVJM-UHFFFAOYSA-N","target":"PIM1; AURKB","MOA":"VEGFR inhibitor; Pim kinase inhibitor; Aurora kinase inhibitor","is_touchstone":1,"pubchem_cid":"5377914","NameAliasMer":"methylnorlichexanthone","MOAclue":"Aurora kinase inhibitor; PIM inhibitor; VEGFR inhibitor","mergeMOA":"VEGFR inhibitor; Pim kinase inhibitor; Aurora kinase inhibitor; PIM inhibitor","t_gn_sym":"AURKB; KDR; PIM1","mergeTargets":"PIM1; AURKB; KDR","Ntar":3,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; EML4 and NUDC in mitotic spindle formation; Extracellular matrix organization; FLT3 signaling in disease; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Integrin cell surface interactions; Interleukin-4 and Interleukin-13 signaling; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Neurophilin interactions with VEGF and VEGFR; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Regulation of MECP2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by Interleukins; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K56277358","pert_iname":"MGCD-265","canonical_smiles":"Cn1cnc(c1)-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1","inchi_key":"UFICVEHDQUKCEA-UHFFFAOYSA-N","target":"MET; AXL","MOA":"VEGFR inhibitor","is_touchstone":0,"pubchem_cid":"24901704","chembl_id":"CHEMBL254760","molregno":426232,"PubChem_ID":24901704,"pref_name":"MGCD-265","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MGCD-265","mergeMOA":"VEGFR inhibitor","mergeTargets":"MET; AXL","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Intracellular signaling by second messengers; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by MET; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Transcriptional Regulation by MECP2; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K76694128","pert_iname":"rebastinib","canonical_smiles":"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3-c3ccc4ncccc4c3)C(C)(C)C)c(F)c2)ccn1","inchi_key":"WVXNSAVVKYZVOE-UHFFFAOYSA-N","target":"FLT3; ABL1; KDR; BCR; TEK","MOA":"VEGFR inhibitor; Abl kinase inhibitor; TIE tyrosine kinase inhibitor","NameAliasMer":"rebastinib","mergeMOA":"VEGFR inhibitor; Abl kinase inhibitor; TIE tyrosine kinase inhibitor","t_gn_sym":"YES1","mergeTargets":"FLT3; ABL1; KDR; BCR; TEK; YES1","Ntar":6,"isLAD":false,"Target_pathway":"Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; CD28 co-stimulation; CDC42 GTPase cycle; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of FLT3 mutants; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; Extracellular matrix organization; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G1 Phase; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Mitotic G1 phase and G1/S transition; Myogenesis; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; PECAM1 interactions; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Parasite infection; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of KIT signaling; Regulation of actin dynamics for phagocytic cup formation; Regulation of signaling by CBL; Role of ABL in ROBO-SLIT signaling; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by ERBB2; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by PDGFR in disease; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Tie2 Signaling; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K63504947","pert_iname":"semaxanib","canonical_smiles":"Cc1cc(C)c(C=C2/C(=O)Nc3ccccc23)[nH]1","inchi_key":"WUWDLXZGHZSWQZ-WQLSENKSSA-N","target":"FLT1; KDR; KIT; PDGFRB","MOA":"VEGFR inhibitor","is_touchstone":1,"pubchem_cid":"5329098","chembl_id":"CHEMBL276711","molregno":12911,"PubChem_ID":5329098,"DrugBank_ID":"DB06436","pref_name":"SEMAXANIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2000,"usan_stem":"-anib","usan_stem_definition":"angiogenesis inhibitors","withdrawn_flag":0,"mechanism_of_action":"Stem cell growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"semaxanib","MOAclue":"VEGFR inhibitor","mergeMOA":"VEGFR inhibitor; Stem cell growth factor receptor inhibitor","t_gn_sym":"FLT1; FLT3; KDR; KIT; MET; PDGFRA; PDGFRB; RET","mergeTargets":"FLT1; KDR; KIT; PDGFRB; FLT3; MET; PDGFRA; RET","Ntar":8,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of FLT3 mutants; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; Extracellular matrix organization; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; Gene expression (Transcription); Generic Transcription Pathway; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Insulin receptor signalling cascade; Integrin cell surface interactions; Intracellular signaling by second messengers; KIT mutants bind TKIs; KW2449-resistant FLT3 mutants; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Masitinib-resistant KIT mutants; Negative regulation of FLT3; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; Nilotinib-resistant KIT mutants; PDGFR mutants bind TKIs; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RET signaling; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by KIT in disease; Signaling by MET; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional Regulation by MECP2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K34995470","pert_iname":"SU-1498","canonical_smiles":"CC(C)c1cc(/C=C(C#N)/C(=O)NCCCc2ccccc2)cc(C(C)C)c1O","inchi_key":"JANPYFTYAGTSIN-FYJGNVAPSA-N","target":"ERBB2","MOA":"VEGFR inhibitor","is_touchstone":1,"pubchem_cid":"5941539","chembl_id":"CHEMBL261508","molregno":429983,"PubChem_ID":5941539,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SU-1498","MOAclue":"VEGFR inhibitor","mergeMOA":"VEGFR inhibitor","t_gn_sym":"ERBB2; KDR","mergeTargets":"ERBB2; KDR","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; Extracellular matrix organization; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gene expression (Transcription); Generic Transcription Pathway; Integrin cell surface interactions; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Neurophilin interactions with VEGF and VEGFR; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGFR in disease; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K53414658","pert_iname":"tivozanib","canonical_smiles":"COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC","inchi_key":"SPMVMDHWKHCIDT-UHFFFAOYSA-N","target":"FLT1; FLT4; KDR; KIT; PDGFRA; PDGFRB","MOA":"VEGFR inhibitor","is_touchstone":1,"pubchem_cid":"9911830","chembl_id":"CHEMBL1289494","molregno":715901,"PubChem_ID":9911830,"DrugBank_ID":"DB11800","pref_name":"TIVOZANIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2009,"availability_type":-1,"usan_stem":"-anib","usan_stem_definition":"angiogenesis inhibitors","withdrawn_flag":0,"mechanism_of_action":"Vascular endothelial growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"tivozanib","MOAclue":"VEGFR inhibitor","mergeMOA":"VEGFR inhibitor; Vascular endothelial growth factor receptor inhibitor","t_gn_sym":"FLT1; FLT4; KDR; KIT; PDGFRA; PDGFRB","mergeTargets":"FLT1; FLT4; KDR; KIT; PDGFRA; PDGFRB","Ntar":6,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Dasatinib-resistant KIT mutants; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Integrin cell surface interactions; Intracellular signaling by second messengers; KIT mutants bind TKIs; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; NOTCH4 Intracellular Domain Regulates Transcription; Negative regulation of the PI3K/AKT network; Neurophilin interactions with VEGF and VEGFR; Nilotinib-resistant KIT mutants; PDGFR mutants bind TKIs; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; Signal Transduction; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH4; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by VEGF; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K67831364","pert_iname":"ZM-323881","canonical_smiles":"Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O","inchi_key":"NVBNDZZLJRYRPD-UHFFFAOYSA-N","target":"KDR","MOA":"VEGFR inhibitor","is_touchstone":1,"pubchem_cid":"16759369","chembl_id":"CHEMBL1558704","molregno":982588,"PubChem_ID":16759369,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ZM-323881","MOAclue":"VEGFR inhibitor","mergeMOA":"VEGFR inhibitor","t_gn_sym":"KDR","mergeTargets":"KDR","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Diseases of signal transduction by growth factor receptors and second messengers; Extracellular matrix organization; Integrin cell surface interactions; Neurophilin interactions with VEGF and VEGFR; Signal Transduction; Signaling by PDGFR in disease; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K02526760","pert_iname":"QS-11","canonical_smiles":"OC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3CCCc3c2)nc2n(Cc3ccc(cc3)-c3ccccc3)cnc12","inchi_key":"DOKZLKDGUQWMSX-HKBQPEDESA-N","target":"ARFGAP1","MOA":"ARFGAP inhibitor","is_touchstone":1,"pubchem_cid":"42623900","chembl_id":"CHEMBL259181","molregno":428361,"PubChem_ID":42623900,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"QS-11","MOAclue":"ARFGAP inhibitor","mergeMOA":"ARFGAP inhibitor","t_gn_sym":"ARFGAP1","mergeTargets":"ARFGAP1","Ntar":1,"isLAD":false,"Target_pathway":"Asparagine N-linked glycosylation; COPI-dependent Golgi-to-ER retrograde traffic; COPI-mediated anterograde transport; Cellular responses to stimuli; Cellular responses to stress; Clathrin-mediated endocytosis; ER to Golgi Anterograde Transport; Golgi-to-ER retrograde transport; IRE1alpha activates chaperones; Intra-Golgi and retrograde Golgi-to-ER traffic; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Transport to the Golgi and subsequent modification; Unfolded Protein Response (UPR); Vesicle-mediated transport; XBP1(S) activates chaperone genes"}
{"pert_id":"BRD-A56892734","pert_iname":"esomeprazole","canonical_smiles":"COc1ccc2n([Mg]n3c(nc4cc(OC)ccc34)S(=O)Cc5ncc(C)c(OC)c5C)c(nc2c1)S(=O)Cc6ncc(C)c(OC)c6C","inchi_key":"KWORUUGOSLYAGD-UHFFFAOYSA-N","target":"ATP4A","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"5311083","NameAliasMer":"esomeprazole","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP4A; CYP3A4","mergeTargets":"ATP4A; CYP3A4","Ntar":2,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytochrome P450 - arranged by substrate type; Ion channel transport; Ion transport by P-type ATPases; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-A75817871","pert_iname":"blebbistatin","canonical_smiles":"Cc1ccc2N=C3N(CCC3(O)C(=O)c2c1)c1ccccc1","inchi_key":"LZAXPYOBKSJSEX-UHFFFAOYSA-N","target":"MYH2","MOA":"ATPase inhibitor","NameAliasMer":"blebbistatin","mergeMOA":"ATPase inhibitor","t_gn_sym":"MYH14","mergeTargets":"MYH2; MYH14","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Developmental Biology; Disease; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; FCGR3A-mediated phagocytosis; Fcgamma receptor (FCGR) dependent phagocytosis; Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; Nervous system development; Parasite infection; RHO GTPase Effectors; RHO GTPases Activate ROCKs; RHO GTPases activate CIT; RHO GTPases activate PAKs; RHO GTPases activate PKNs; Regulation of actin dynamics for phagocytic cup formation; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-K63606607","pert_iname":"bufalin","canonical_smiles":"C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]2(O)CC[C@@H]1c5ccc(=O)oc5","inchi_key":"QEEBRPGZBVVINN-BMPKRDENSA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"9547215","chembl_id":"CHEMBL399680","molregno":417248,"PubChem_ID":9547215,"pref_name":"BUFALIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"bufalin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP1A1","mergeTargets":"ATP1A1","Ntar":1,"isLAD":false,"Target_pathway":"Cardiac conduction; Disease; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; SARS-CoV Infections; Transport of small molecules"}
{"pert_id":"BRD-A80502530","pert_iname":"cinobufagin","canonical_smiles":"C[C@@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@]45O[C@@H]5[C@H](OC(=O)C)[C@@H](C14)c6ccc(=O)oc6","inchi_key":"XSIZUTIZDQZYMA-SBWPMOMYSA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"23947601","NameAliasMer":"cinobufagin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP1A1; ATP1A2; ATP1A3; ATP1A4; ATP1B1; ATP1B2; ATP1B3; ATP1B4; FXYD2","mergeTargets":"ATP1A1; ATP1A2; ATP1A3; ATP1A4; ATP1B1; ATP1B2; ATP1B3; ATP1B4; FXYD2","Ntar":9,"isLAD":false,"Target_pathway":"Basigin interactions; Cardiac conduction; Cell surface interactions at the vascular wall; Disease; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; RNA Polymerase II Transcription; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transport of small molecules"}
{"pert_id":"BRD-A10420615","pert_iname":"cyclopiazonic-acid","canonical_smiles":"CC(=O)C1C(=O)[C@@H]2[C@@H]3[C@@H](Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O","inchi_key":"TZCOBUQKVNFIQF-ARUUDZKJSA-N","target":"ATP2A1","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"cyclopiazonic-acid","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP2A1","mergeTargets":"ATP2A1","Ntar":1,"isLAD":false,"Target_pathway":"Cardiac conduction; Hemostasis; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Platelet calcium homeostasis; Platelet homeostasis; Pre-NOTCH Expression and Processing; Pre-NOTCH Processing in Golgi; Reduction of cytosolic Ca++ levels; Signal Transduction; Signaling by NOTCH; Transport of small molecules"}
{"pert_id":"BRD-A26787626","pert_iname":"cyclopiazonic-acid","canonical_smiles":"CC(=O)C1C(=O)C2C3C(Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O","inchi_key":"TZCOBUQKVNFIQF-UHFFFAOYSA-N","target":"ATP2A1","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"cyclopiazonic-acid","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP2A1","mergeTargets":"ATP2A1","Ntar":1,"isLAD":false,"Target_pathway":"Cardiac conduction; Hemostasis; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Platelet calcium homeostasis; Platelet homeostasis; Pre-NOTCH Expression and Processing; Pre-NOTCH Processing in Golgi; Reduction of cytosolic Ca++ levels; Signal Transduction; Signaling by NOTCH; Transport of small molecules"}
{"pert_id":"BRD-K08486545","pert_iname":"cymarin","canonical_smiles":"CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)O[C@H](C)[C@H]1O","inchi_key":"XQCGNURMLWFQJR-ZNDDOCHDSA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"441853","chembl_id":"CHEMBL1075788","molregno":610498,"PubChem_ID":441853,"DrugBank_ID":"DB13240","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cymarin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP1A1","mergeTargets":"ATP1A1","Ntar":1,"isLAD":false,"Target_pathway":"Cardiac conduction; Disease; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; SARS-CoV Infections; Transport of small molecules"}
{"pert_id":"BRD-A71459254","pert_iname":"cymarin","canonical_smiles":"COC1CC(O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)C(CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)OC(C)C1O","inchi_key":"XQCGNURMLWFQJR-LZLVDNNYSA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"441853","chembl_id":"CHEMBL1075788","molregno":610498,"PubChem_ID":441853,"DrugBank_ID":"DB13240","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cymarin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP1A1","mergeTargets":"ATP1A1","Ntar":1,"isLAD":false,"Target_pathway":"Cardiac conduction; Disease; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; SARS-CoV Infections; Transport of small molecules"}
{"pert_id":"BRD-K59873006","pert_iname":"digitoxin","canonical_smiles":"C[C@H]1O[C@@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C","inchi_key":"WDJUZGPOPHTGOT-DTLXFLGHSA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"441207","chembl_id":"CHEMBL254219","molregno":419508,"PubChem_ID":441207,"DrugBank_ID":"DB01396","pref_name":"DIGITOXIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":0,"usan_stem":"-oxin","usan_stem_definition":"fluoroquinolone derivatives, nonantibacterial indications (e.g., antineoplastic antibiotics)","indication_class":"Cardiotonic","withdrawn_flag":0,"mechanism_of_action":"Sodium/potassium-transporting ATPase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"digitoxin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor; Sodium/potassium-transporting ATPase inhibitor","t_gn_sym":"ATP1A1","mergeTargets":"ATP1A1","Ntar":1,"isLAD":false,"Target_pathway":"Cardiac conduction; Disease; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; SARS-CoV Infections; Transport of small molecules"}
{"pert_id":"BRD-A93236127","pert_iname":"digitoxin","canonical_smiles":"C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CCC5C4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C","inchi_key":"WDJUZGPOPHTGOT-KSVSUYAUSA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"441207","chembl_id":"CHEMBL254219","molregno":419508,"PubChem_ID":441207,"DrugBank_ID":"DB01396","pref_name":"DIGITOXIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":0,"usan_stem":"-oxin","usan_stem_definition":"fluoroquinolone derivatives, nonantibacterial indications (e.g., antineoplastic antibiotics)","indication_class":"Cardiotonic","withdrawn_flag":0,"mechanism_of_action":"Sodium/potassium-transporting ATPase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"digitoxin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor; Sodium/potassium-transporting ATPase inhibitor","t_gn_sym":"ATP1A1","mergeTargets":"ATP1A1","Ntar":1,"isLAD":false,"Target_pathway":"Cardiac conduction; Disease; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; SARS-CoV Infections; Transport of small molecules"}
{"pert_id":"BRD-K23478508","pert_iname":"digoxin","canonical_smiles":"C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4","inchi_key":"LTMHDMANZUZIPE-PUGKRICDSA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":0,"pubchem_cid":"30322","NameAliasMer":"digoxin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ABCB1; ABCG2; ATP1A1; RORC; SLCO1B3; SLCO4C1","mergeTargets":"ATP1A1; ABCB1; ABCG2; RORC; SLCO1B3; SLCO4C1","Ntar":6,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Bile acid and bile salt metabolism; Cardiac conduction; Cytokine Signaling in Immune system; Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Disease; Disorders of transmembrane transporters; Gene expression (Transcription); Generic Transcription Pathway; Heme biosynthesis; Heme degradation; Immune System; Infectious disease; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Iron uptake and transport; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroids; Muscle contraction; Neutrophil degranulation; Nuclear Receptor transcription pathway; Potential therapeutics for SARS; RNA Polymerase II Transcription; RUNX3 Regulates Immune Response and Cell Migration; Recycling of bile acids and salts; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Signaling by Interleukins; Transcriptional regulation by RUNX3; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules"}
{"pert_id":"BRD-K40476324","pert_iname":"digoxin","canonical_smiles":"C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C","inchi_key":"LTMHDMANZUZIPE-JEJJVJTCSA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":0,"pubchem_cid":"30322","NameAliasMer":"digoxin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ABCB1; ABCG2; ATP1A1; RORC; SLCO1B3; SLCO4C1","mergeTargets":"ATP1A1; ABCB1; ABCG2; RORC; SLCO1B3; SLCO4C1","Ntar":6,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Bile acid and bile salt metabolism; Cardiac conduction; Cytokine Signaling in Immune system; Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Disease; Disorders of transmembrane transporters; Gene expression (Transcription); Generic Transcription Pathway; Heme biosynthesis; Heme degradation; Immune System; Infectious disease; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Iron uptake and transport; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroids; Muscle contraction; Neutrophil degranulation; Nuclear Receptor transcription pathway; Potential therapeutics for SARS; RNA Polymerase II Transcription; RUNX3 Regulates Immune Response and Cell Migration; Recycling of bile acids and salts; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Signaling by Interleukins; Transcriptional regulation by RUNX3; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules"}
{"pert_id":"BRD-A75144621","pert_iname":"digoxin","canonical_smiles":"C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)C(CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C","inchi_key":"LTMHDMANZUZIPE-YUICGFAKSA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":0,"pubchem_cid":"30322","NameAliasMer":"digoxin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ABCB1; ABCG2; ATP1A1; RORC; SLCO1B3; SLCO4C1","mergeTargets":"ATP1A1; ABCB1; ABCG2; RORC; SLCO1B3; SLCO4C1","Ntar":6,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Bile acid and bile salt metabolism; Cardiac conduction; Cytokine Signaling in Immune system; Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Disease; Disorders of transmembrane transporters; Gene expression (Transcription); Generic Transcription Pathway; Heme biosynthesis; Heme degradation; Immune System; Infectious disease; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Iron uptake and transport; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroids; Muscle contraction; Neutrophil degranulation; Nuclear Receptor transcription pathway; Potential therapeutics for SARS; RNA Polymerase II Transcription; RUNX3 Regulates Immune Response and Cell Migration; Recycling of bile acids and salts; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Signaling by Interleukins; Transcriptional regulation by RUNX3; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules"}
{"pert_id":"BRD-A94756469","pert_iname":"digoxin","canonical_smiles":"C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CCC5C4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C","inchi_key":"LTMHDMANZUZIPE-QVYPYPLASA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":0,"pubchem_cid":"30322","NameAliasMer":"digoxin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ABCB1; ABCG2; ATP1A1; RORC; SLCO1B3; SLCO4C1","mergeTargets":"ATP1A1; ABCB1; ABCG2; RORC; SLCO1B3; SLCO4C1","Ntar":6,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Bile acid and bile salt metabolism; Cardiac conduction; Cytokine Signaling in Immune system; Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Disease; Disorders of transmembrane transporters; Gene expression (Transcription); Generic Transcription Pathway; Heme biosynthesis; Heme degradation; Immune System; Infectious disease; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Iron uptake and transport; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroids; Muscle contraction; Neutrophil degranulation; Nuclear Receptor transcription pathway; Potential therapeutics for SARS; RNA Polymerase II Transcription; RUNX3 Regulates Immune Response and Cell Migration; Recycling of bile acids and salts; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Signaling by Interleukins; Transcriptional regulation by RUNX3; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules"}
{"pert_id":"BRD-A55962179","pert_iname":"omeprazole","canonical_smiles":"COc1ccc2nc([nH]c2c1)S(=O)Cc1ncc(C)c(OC)c1C","inchi_key":"SUBDBMMJDZJVOS-UHFFFAOYSA-N","target":"ATP4A","MOA":"ATPase inhibitor","is_touchstone":0,"pubchem_cid":"4594","chembl_id":"CHEMBL1503","molregno":419601,"PubChem_ID":4594,"DrugBank_ID":"DB00338","pref_name":"OMEPRAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1989,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1986,"availability_type":2,"usan_stem":"-prazole","usan_stem_definition":"antiulcer agents (benzimidazole derivatives)","indication_class":"Antisecretory (gastric),Depressant (gastric acid secretory)","withdrawn_flag":0,"mechanism_of_action":"Potassium-transporting ATPase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"omeprazole","mergeMOA":"ATPase inhibitor; Potassium-transporting ATPase inhibitor","t_gn_sym":"AHR; ATP12A; ATP1A1; ATP4A","mergeTargets":"ATP4A; AHR; ATP12A; ATP1A1","Ntar":4,"isLAD":false,"Target_pathway":"Aryl hydrocarbon receptor signalling; Biological oxidations; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Disease; Endogenous sterols; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Metabolism; Metabolism of lipids; Muscle contraction; PPARA activates gene expression; Phase I - Functionalization of compounds; Potential therapeutics for SARS; Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-A29082194","pert_iname":"gitoxigenin","canonical_smiles":"C[C@@]12CCC3C(CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]2(O)C[C@H](O)[C@@H]1C5=CC(=O)OC5","inchi_key":"PVAMXWLZJKTXFW-YOUFMJPESA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"348482","chembl_id":"CHEMBL464658","molregno":465358,"PubChem_ID":348482,"pref_name":"GITOXIGENIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"gitoxigenin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP1A1","mergeTargets":"ATP1A1","Ntar":1,"isLAD":false,"Target_pathway":"Cardiac conduction; Disease; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; SARS-CoV Infections; Transport of small molecules"}
{"pert_id":"BRD-K95412502","pert_iname":"istaroxime","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4CC(CC[C@]34C)=NOCCN)[C@@H]1CCC2=O","inchi_key":"MPYLDWFDPHRTEG-PAAYLBSLSA-N","target":"ATP1A1","MOA":"ATPase inhibitor","NameAliasMer":"istaroxime","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP1A1; ATP2A2","mergeTargets":"ATP1A1; ATP2A2","Ntar":2,"isLAD":false,"Target_pathway":"Cardiac conduction; Disease; Hemostasis; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Platelet calcium homeostasis; Platelet homeostasis; Potential therapeutics for SARS; Pre-NOTCH Expression and Processing; Pre-NOTCH Processing in Golgi; Reduction of cytosolic Ca++ levels; SARS-CoV Infections; Signal Transduction; Signaling by NOTCH; Transport of small molecules"}
{"pert_id":"BRD-A49172652","pert_iname":"lansoprazole","canonical_smiles":"Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1","inchi_key":"MJIHNNLFOKEZEW-UHFFFAOYSA-N","target":"ATP4A","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"3883","chembl_id":"CHEMBL480","molregno":5975,"PubChem_ID":3883,"DrugBank_ID":"DB00448","pref_name":"LANSOPRAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1995,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1989,"availability_type":2,"usan_stem":"-prazole","usan_stem_definition":"antiulcer agents (benzimidazole derivatives)","indication_class":"Anti-Ulcerative","withdrawn_flag":0,"mechanism_of_action":"Potassium-transporting ATPase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"lansoprazole","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor; Potassium-transporting ATPase inhibitor","t_gn_sym":"ATP4A; CYP2C9; CYP3A4; CYP3A5; MAPT","mergeTargets":"ATP4A; CYP2C9; CYP3A4; CYP3A5; MAPT","Ntar":5,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of NMDA receptors and postsynaptic events; Aflatoxin activation and detoxification; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Caspase-mediated cleavage of cytoskeletal proteins; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Ion channel transport; Ion transport by P-type ATPases; Metabolism; Metabolism of lipids; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Programmed Cell Death; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transmission across Chemical Synapses; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K74133369","pert_iname":"oligomycin-a","canonical_smiles":"CC[C@H]1CC[C@@H]2O[C@]3(CC[C@@H](C)[C@@H](C[C@@H](C)O)O3)[C@H](C)[C@H](OC(=O)C=C[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)CC=CC=C1)[C@H]2C","inchi_key":"MNULEGDCPYONBU-JBMMDCLPSA-N","target":"ATP5F1A","MOA":"ATPase inhibitor; ATP synthase inhibitor","is_touchstone":0,"pubchem_cid":"6364620","chembl_id":"CHEMBL4171551","molregno":2274582,"PubChem_ID":6364620,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"oligomycin-a","MOAclue":"ATP synthase inhibitor; ATPase inhibitor","mergeMOA":"ATPase inhibitor; ATP synthase inhibitor","t_gn_sym":"ATP5A1","mergeTargets":"ATP5F1A; ATP5A1","Ntar":2,"isLAD":false,"Target_pathway":"Cristae formation; Formation of ATP by chemiosmotic coupling; Metabolism; Mitochondrial biogenesis; Mitochondrial protein import; Organelle biogenesis and maintenance; Protein localization; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; The citric acid (TCA) cycle and respiratory electron transport"}
{"pert_id":"BRD-K70555272","pert_iname":"oligomycin-a","canonical_smiles":"CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)C=C[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)CC=CC=C1)[C@H]2C","inchi_key":"MNULEGDCPYONBU-WMBHJXFZSA-N","target":"ATP5F1A","MOA":"ATPase inhibitor; ATP synthase inhibitor","is_touchstone":0,"pubchem_cid":"6364620","chembl_id":"CHEMBL4171551","molregno":2274582,"PubChem_ID":6364620,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"oligomycin-a","MOAclue":"ATP synthase inhibitor; ATPase inhibitor","mergeMOA":"ATPase inhibitor; ATP synthase inhibitor","t_gn_sym":"ATP5A1","mergeTargets":"ATP5F1A; ATP5A1","Ntar":2,"isLAD":false,"Target_pathway":"Cristae formation; Formation of ATP by chemiosmotic coupling; Metabolism; Mitochondrial biogenesis; Mitochondrial protein import; Organelle biogenesis and maintenance; Protein localization; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; The citric acid (TCA) cycle and respiratory electron transport"}
{"pert_id":"BRD-A81541225","pert_iname":"oligomycin-a","canonical_smiles":"CCC1CCC2OC3(CC[C@@H](C)C(C[C@H](C)O)O3)[C@H](C)C(OC(=O)C=C[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)CC=CC=C1)[C@H]2C","inchi_key":"MNULEGDCPYONBU-VVXVDZGXSA-N","target":"ATP5F1A","MOA":"ATPase inhibitor; ATP synthase inhibitor","is_touchstone":0,"pubchem_cid":"6364620","chembl_id":"CHEMBL4171551","molregno":2274582,"PubChem_ID":6364620,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"oligomycin-a","MOAclue":"ATP synthase inhibitor; ATPase inhibitor","mergeMOA":"ATPase inhibitor; ATP synthase inhibitor","t_gn_sym":"ATP5A1","mergeTargets":"ATP5F1A; ATP5A1","Ntar":2,"isLAD":false,"Target_pathway":"Cristae formation; Formation of ATP by chemiosmotic coupling; Metabolism; Mitochondrial biogenesis; Mitochondrial protein import; Organelle biogenesis and maintenance; Protein localization; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; The citric acid (TCA) cycle and respiratory electron transport"}
{"pert_id":"BRD-K05350981","pert_iname":"oligomycin-c","canonical_smiles":"CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)C=C[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@@H](C)CC=CC=C1)[C@H]2C","inchi_key":"CMMLZMMKTYEOKV-JEKNLLRFSA-N","target":"ATP5F1A","MOA":"ATPase inhibitor; ATP synthase inhibitor","is_touchstone":1,"pubchem_cid":"5281901","NameAliasMer":"oligomycin-c","MOAclue":"ATPase inhibitor; ATP synthase inhibitor","mergeMOA":"ATPase inhibitor; ATP synthase inhibitor","t_gn_sym":"ATP5A1","mergeTargets":"ATP5F1A; ATP5A1","Ntar":2,"isLAD":false,"Target_pathway":"Cristae formation; Formation of ATP by chemiosmotic coupling; Metabolism; Mitochondrial biogenesis; Mitochondrial protein import; Organelle biogenesis and maintenance; Protein localization; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; The citric acid (TCA) cycle and respiratory electron transport"}
{"pert_id":"BRD-K33277808","pert_iname":"ouabain","canonical_smiles":"C[C@@H]1O[C@@H](O[C@@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O","inchi_key":"LPMXVESGRSUGHW-VGFRVVOQSA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":0,"pubchem_cid":"439501","chembl_id":"CHEMBL222863","molregno":372805,"PubChem_ID":439501,"DrugBank_ID":"DB01092","pref_name":"OUABAIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ouabain","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP1A1; ATP1A2; ATP1A3; ATP1A4; ATP1B1; ATP1B2; ATP1B3; ATP1B4; FXYD2","mergeTargets":"ATP1A1; ATP1A2; ATP1A3; ATP1A4; ATP1B1; ATP1B2; ATP1B3; ATP1B4; FXYD2","Ntar":9,"isLAD":false,"Target_pathway":"Basigin interactions; Cardiac conduction; Cell surface interactions at the vascular wall; Disease; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; RNA Polymerase II Transcription; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transport of small molecules"}
{"pert_id":"BRD-K35708212","pert_iname":"ouabain","canonical_smiles":"C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O","inchi_key":"LPMXVESGRSUGHW-CIMHIGIKSA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":0,"pubchem_cid":"439501","chembl_id":"CHEMBL222863","molregno":372805,"PubChem_ID":439501,"DrugBank_ID":"DB01092","pref_name":"OUABAIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ouabain","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP1A1; ATP1A2; ATP1A3; ATP1A4; ATP1B1; ATP1B2; ATP1B3; ATP1B4; FXYD2","mergeTargets":"ATP1A1; ATP1A2; ATP1A3; ATP1A4; ATP1B1; ATP1B2; ATP1B3; ATP1B4; FXYD2","Ntar":9,"isLAD":false,"Target_pathway":"Basigin interactions; Cardiac conduction; Cell surface interactions at the vascular wall; Disease; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; RNA Polymerase II Transcription; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transport of small molecules"}
{"pert_id":"BRD-A68930007","pert_iname":"ouabain","canonical_smiles":"C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)C4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O","inchi_key":"LPMXVESGRSUGHW-XPXORLBYSA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":0,"pubchem_cid":"439501","chembl_id":"CHEMBL222863","molregno":372805,"PubChem_ID":439501,"DrugBank_ID":"DB01092","pref_name":"OUABAIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ouabain","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP1A1; ATP1A2; ATP1A3; ATP1A4; ATP1B1; ATP1B2; ATP1B3; ATP1B4; FXYD2","mergeTargets":"ATP1A1; ATP1A2; ATP1A3; ATP1A4; ATP1B1; ATP1B2; ATP1B3; ATP1B4; FXYD2","Ntar":9,"isLAD":false,"Target_pathway":"Basigin interactions; Cardiac conduction; Cell surface interactions at the vascular wall; Disease; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; RNA Polymerase II Transcription; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transport of small molecules"}
{"pert_id":"BRD-A46747628","pert_iname":"ouabain","canonical_smiles":"CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C6=CC(=O)OC6)C(O)C(O)C1O","inchi_key":"LPMXVESGRSUGHW-UHFFFAOYSA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":0,"pubchem_cid":"439501","chembl_id":"CHEMBL222863","molregno":372805,"PubChem_ID":439501,"DrugBank_ID":"DB01092","pref_name":"OUABAIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ouabain","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP1A1; ATP1A2; ATP1A3; ATP1A4; ATP1B1; ATP1B2; ATP1B3; ATP1B4; FXYD2","mergeTargets":"ATP1A1; ATP1A2; ATP1A3; ATP1A4; ATP1B1; ATP1B2; ATP1B3; ATP1B4; FXYD2","Ntar":9,"isLAD":false,"Target_pathway":"Basigin interactions; Cardiac conduction; Cell surface interactions at the vascular wall; Disease; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; RNA Polymerase II Transcription; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transport of small molecules"}
{"pert_id":"BRD-A22380646","pert_iname":"pantoprazole","canonical_smiles":"COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC","inchi_key":"IQPSEEYGBUAQFF-UHFFFAOYSA-N","target":"ATP4A","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"4679","chembl_id":"CHEMBL1502","molregno":419598,"PubChem_ID":4679,"DrugBank_ID":"DB00213","pref_name":"PANTOPRAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2000,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1991,"availability_type":1,"usan_stem":"-prazole","usan_stem_definition":"antiulcer agents (benzimidazole derivatives)","indication_class":"Anti-Ulcerative","withdrawn_flag":0,"NameAliasMer":"pantoprazole","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP12A; ATP1A1; ATP4A; CYP2C9; CYP3A4","mergeTargets":"ATP4A; ATP12A; ATP1A1; CYP2C9; CYP3A4","Ntar":5,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Disease; Fatty acid metabolism; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Metabolism; Metabolism of lipids; Muscle contraction; Phase I - Functionalization of compounds; Potential therapeutics for SARS; SARS-CoV Infections; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-A34806832","pert_iname":"proscillaridin","canonical_smiles":"C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CCC3=C2)c6ccc(=O)oc6)[C@H](O)[C@H](O)[C@H]1O","inchi_key":"MYEJFUXQJGHEQK-BVLCKXLMSA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"5284613","chembl_id":"CHEMBL600325","molregno":421211,"PubChem_ID":5284613,"DrugBank_ID":"DB13307","pref_name":"PROSCILLARIDIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1967,"availability_type":-1,"indication_class":"Cardiotonic","withdrawn_flag":0,"NameAliasMer":"proscillaridin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP1A1","mergeTargets":"ATP1A1","Ntar":1,"isLAD":false,"Target_pathway":"Cardiac conduction; Disease; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; SARS-CoV Infections; Transport of small molecules"}
{"pert_id":"BRD-A39390670","pert_iname":"rabeprazole","canonical_smiles":"COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C","inchi_key":"YREYEVIYCVEVJK-UHFFFAOYSA-N","target":"ATP4A","MOA":"ATPase inhibitor; Gastrin inhibitor","is_touchstone":1,"pubchem_cid":"5029","chembl_id":"CHEMBL1219","molregno":222203,"PubChem_ID":5029,"DrugBank_ID":"DB01129","pref_name":"RABEPRAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1995,"availability_type":1,"usan_stem":"-prazole","usan_stem_definition":"antiulcer agents (benzimidazole derivatives)","indication_class":"Anti-Ulcerative; Gastric Acid Pump Inhibitor","withdrawn_flag":0,"NameAliasMer":"rabeprazole","MOAclue":"ATPase inhibitor; Gastrin inhibitor","mergeMOA":"ATPase inhibitor; Gastrin inhibitor","t_gn_sym":"ATP4A; ATP4B; CTDSP1","mergeTargets":"ATP4A; ATP4B; CTDSP1","Ntar":3,"isLAD":false,"Target_pathway":"Ion channel transport; Ion transport by P-type ATPases; Transport of small molecules"}
{"pert_id":"BRD-K55748775","pert_iname":"SCH-28080","canonical_smiles":"Cc1nc2c(OCc3ccccc3)cccn2c1CC#N","inchi_key":"PYKJFEPAUKAXNN-UHFFFAOYSA-N","target":"ATP4A","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"108137","chembl_id":"CHEMBL47529","molregno":69747,"PubChem_ID":108137,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SCH-28080","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP4A","mergeTargets":"ATP4A","Ntar":1,"isLAD":false,"Target_pathway":"Ion channel transport; Ion transport by P-type ATPases; Transport of small molecules"}
{"pert_id":"BRD-K84595254","pert_iname":"strophanthidin","canonical_smiles":"C[C@@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]2(O)CC[C@@H]1C5=CC(=O)OC5","inchi_key":"ODJLBQGVINUMMR-HZXDTFASSA-N","target":"ATP1A1","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"6185","chembl_id":"CHEMBL111743","molregno":182909,"PubChem_ID":6185,"pref_name":"STROPHANTHIDIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"strophanthidin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP1A1; ATP1A2; ATP1A3; ATP1A4; ATP1B1; ATP1B2; ATP1B3; ATP1B4; FXYD2","mergeTargets":"ATP1A1; ATP1A2; ATP1A3; ATP1A4; ATP1B1; ATP1B2; ATP1B3; ATP1B4; FXYD2","Ntar":9,"isLAD":false,"Target_pathway":"Basigin interactions; Cardiac conduction; Cell surface interactions at the vascular wall; Disease; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; RNA Polymerase II Transcription; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transport of small molecules"}
{"pert_id":"BRD-A42270467","pert_iname":"tenatoprazole","canonical_smiles":"COc1ccc2[nH]c(nc2n1)S(=O)Cc1ncc(C)c(OC)c1C","inchi_key":"ZBFDAUIVDSSISP-UHFFFAOYSA-N","target":"IDO1","MOA":"ATPase inhibitor","is_touchstone":0,"pubchem_cid":"636411","chembl_id":"CHEMBL1475252","molregno":899136,"PubChem_ID":636411,"pref_name":"TENATOPRAZOLE","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-prazole","usan_stem_definition":"antiulcer agents (benzimidazole derivatives)","withdrawn_flag":0,"NameAliasMer":"tenatoprazole","mergeMOA":"ATPase inhibitor","mergeTargets":"IDO1","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of amino acids and derivatives; Tryptophan catabolism"}
{"pert_id":"BRD-K69023402","pert_iname":"thapsigargin","canonical_smiles":"CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)/C(=CC)/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(=O)C)[C@@H]12)OC(=O)CCC)C","inchi_key":"IXFPJGBNCFXKPI-FSIHEZPISA-N","target":"ATP2A1","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"5353993","NameAliasMer":"thapsigargin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP2A1; ATP2A2; ATP2A3; ATP2C1; ATP2C2","mergeTargets":"ATP2A1; ATP2A2; ATP2A3; ATP2C1; ATP2C2","Ntar":5,"isLAD":true,"Target_pathway":"Cardiac conduction; Hemostasis; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Platelet calcium homeostasis; Platelet homeostasis; Pre-NOTCH Expression and Processing; Pre-NOTCH Processing in Golgi; Reduction of cytosolic Ca++ levels; Signal Transduction; Signaling by NOTCH; Transport of small molecules"}
{"pert_id":"BRD-A62809825","pert_iname":"thapsigargin","canonical_smiles":"CCCCCCCC(=O)OC1C(OC(=O)/C(=C/C)/C)C(=C2C3OC(=O)C(C)(O)C3(O)C(CC(C)(OC(=O)C)C12)OC(=O)CCC)C","inchi_key":"IXFPJGBNCFXKPI-YBFXNURJSA-N","target":"ATP2A1","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"5353993","NameAliasMer":"thapsigargin","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"ATP2A1; ATP2A2; ATP2A3; ATP2C1; ATP2C2","mergeTargets":"ATP2A1; ATP2A2; ATP2A3; ATP2C1; ATP2C2","Ntar":5,"isLAD":true,"Target_pathway":"Cardiac conduction; Hemostasis; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Platelet calcium homeostasis; Platelet homeostasis; Pre-NOTCH Expression and Processing; Pre-NOTCH Processing in Golgi; Reduction of cytosolic Ca++ levels; Signal Transduction; Signaling by NOTCH; Transport of small molecules"}
{"pert_id":"BRD-K77390737","pert_iname":"xanthohumol","canonical_smiles":"COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c2ccc(O)cc2","inchi_key":"ORXQGKIUCDPEAJ-YRNVUSSQSA-N","target":"VCP","MOA":"ATPase inhibitor","is_touchstone":1,"pubchem_cid":"639665","chembl_id":"CHEMBL253896","molregno":421551,"PubChem_ID":639665,"DrugBank_ID":"DB15359","pref_name":"XANTHOHUMOL","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"xanthohumol","MOAclue":"ATPase inhibitor","mergeMOA":"ATPase inhibitor","t_gn_sym":"CYP19A1; VCP","mergeTargets":"VCP; CYP19A1","Ntar":2,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Aggrephagy; Asparagine N-linked glycosylation; Attachment and Entry; Autophagy; Biological oxidations; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; DNA Damage Bypass; DNA Repair; Defective CFTR causes cystic fibrosis; Defective CYP19A1 causes AEXS; Deubiquitination; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; E3 ubiquitin ligases ubiquitinate target proteins; Endogenous sterols; Estrogen biosynthesis; HSF1 activation; Hedgehog ligand biogenesis; Hh mutants abrogate ligand secretion; Hh mutants are degraded by ERAD; Immune System; Infectious disease; Innate Immune System; Josephin domain DUBs; Macroautophagy; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; N-glycan trimming in the ER and Calnexin/Calreticulin cycle; Neutrophil degranulation; Ovarian tumor domain proteases; Phase I - Functionalization of compounds; Post-translational protein modification; Protein methylation; Protein ubiquitination; RHO GTPase cycle; RHOH GTPase cycle; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Selective autophagy; Signal Transduction; Signaling by Hedgehog; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Translesion Synthesis by POLH; Translesion synthesis by Y family DNA polymerases bypasses lesions on DNA template; Transport of small molecules"}
{"pert_id":"BRD-K15014948","pert_iname":"tranexamic-acid","canonical_smiles":"NC[C@H]1CC[C@@H](CC1)C(O)=O","inchi_key":"GYDJEQRTZSCIOI-LJGSYFOKSA-N","target":"PLG","MOA":"Antifibrinolytic; Fibrinogen stimulant; Plasminogen activator inhibitor","is_touchstone":0,"pubchem_cid":"5526","NameAliasMer":"tranexamic-acid","mergeMOA":"Antifibrinolytic; Fibrinogen stimulant; Plasminogen activator inhibitor","mergeTargets":"PLG","Ntar":1,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Degradation of the extracellular matrix; Dissolution of Fibrin Clot; Extracellular matrix organization; Hemostasis; Metabolism of proteins; Platelet activation, signaling and aggregation; Platelet degranulation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K92848252","pert_iname":"diminazene-aceturate","canonical_smiles":"NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1","inchi_key":"XNYZHCFCZNMTFY-UHFFFAOYSA-N","target":"AOC1","MOA":"DNA intercalator; Topoisomerase inhibitor; Angiotensin converting enzyme activator","NameAliasMer":"diminazene-aceturate","mergeMOA":"DNA intercalator; Topoisomerase inhibitor; Angiotensin converting enzyme activator","mergeTargets":"AOC1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Immune System; Innate Immune System; Metabolism; Neutrophil degranulation; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K68191783","pert_iname":"ALW-II-38-3","canonical_smiles":"Cc1cn(cn1)-c1cc(cc(c1)C(F)(F)F)C(=O)Nc1ccc(C)c(NC(=O)c2ccno2)c1","inchi_key":"IYUFHBXMTTXZBE-UHFFFAOYSA-N","target":"DDR1","MOA":"Ephrin inhibitor","is_touchstone":1,"pubchem_cid":"24880028","NameAliasMer":"ALW-II-38-3","MOAclue":"Ephrin inhibitor","mergeMOA":"Ephrin inhibitor","t_gn_sym":"DDR1; EPHA2; EPHA4; EPHB2; EPHB4; EPHB6","mergeTargets":"DDR1; EPHA2; EPHA4; EPHB2; EPHB4; EPHB6","Ntar":6,"isLAD":false,"Target_pathway":"Axon guidance; Developmental Biology; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; Ephrin signaling; Extracellular matrix organization; L1CAM interactions; Nervous system development; Non-integrin membrane-ECM interactions; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RHO GTPase cycle; RHOG GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-K22096725","pert_iname":"ALW-II-49-7","canonical_smiles":"Cc1ccc(cc1Nc1cncc(c1)C(N)=O)C(=O)Nc1cccc(c1)C(F)(F)F","inchi_key":"SAAYRHKJHDIDPH-UHFFFAOYSA-N","target":"DDR1","MOA":"Ephrin inhibitor","is_touchstone":1,"pubchem_cid":"24875320","chembl_id":"CHEMBL552425","molregno":561110,"PubChem_ID":24875320,"DrugBank_ID":"DB07970","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ALW-II-49-7","MOAclue":"Ephrin inhibitor","mergeMOA":"Ephrin inhibitor","t_gn_sym":"DDR1; EPHA2; EPHA4; EPHA7; EPHB2; EPHB4; EPHB6","mergeTargets":"DDR1; EPHA2; EPHA4; EPHA7; EPHB2; EPHB4; EPHB6","Ntar":7,"isLAD":false,"Target_pathway":"Axon guidance; Developmental Biology; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; Ephrin signaling; Extracellular matrix organization; L1CAM interactions; Nervous system development; Non-integrin membrane-ECM interactions; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RHO GTPase cycle; RHOG GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-K79259477","pert_iname":"NVP-BHG712","canonical_smiles":"Cc1ccc(cc1Nc1nc(nc2n(C)ncc12)-c1cccnc1)C(=O)Nc1cccc(c1)C(F)(F)F","inchi_key":"ZCCPLJOKGAACRT-UHFFFAOYSA-N","target":"EPHB4","MOA":"Ephrin inhibitor","NameAliasMer":"NVP-BHG712","mergeMOA":"Ephrin inhibitor","mergeTargets":"EPHB4","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Developmental Biology; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; Ephrin signaling; Nervous system development"}
{"pert_id":"BRD-K19669037","pert_iname":"GGTI-298","canonical_smiles":"COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12","inchi_key":"XVWPFYDMUFBHBF-CLOONOSVSA-N","target":"CDKN1A","MOA":"GGTase inhibitor","is_touchstone":0,"pubchem_cid":"9811606","chembl_id":"CHEMBL282748","molregno":35725,"PubChem_ID":9811606,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GGTI-298","mergeMOA":"GGTase inhibitor","mergeTargets":"CDKN1A","Ntar":1,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DNA Damage/Telomere Stress Induced Senescence; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Developmental Biology; Disease; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; FLT3 signaling in disease; FOXO-mediated transcription; FOXO-mediated transcription of cell cycle genes; Formation of Senescence-Associated Heterochromatin Foci (SAHF); G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; RNA Polymerase II Transcription; RUNX3 regulates CDKN1A transcription; S Phase; SCF(Skp2)-mediated degradation of p27/p21; STAT5 activation downstream of FLT3 ITD mutants; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by Interleukins; TFAP2 (AP-2) family regulates transcription of cell cycle factors; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by TP53; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K09778810","pert_iname":"FGIN-1-27","canonical_smiles":"CCCCCCN(CCCCCC)C(=O)Cc1c([nH]c2ccccc12)-c1ccc(F)cc1","inchi_key":"VUWXAQFLTSBUDB-UHFFFAOYSA-N","target":"TSPO","MOA":"IMPase inhibitor","is_touchstone":1,"pubchem_cid":"132496","chembl_id":"CHEMBL63154","molregno":103366,"PubChem_ID":132496,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"FGIN-1-27","MOAclue":"Inositol monophosphatase inhibitor","mergeMOA":"IMPase inhibitor; Inositol monophosphatase inhibitor","t_gn_sym":"TSPO","mergeTargets":"TSPO","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Pregnenolone biosynthesis"}
{"pert_id":"BRD-K28470988","pert_iname":"L-690330","canonical_smiles":"CC(Oc1ccc(O)cc1)(P(O)(O)=O)P(O)(O)=O","inchi_key":"JKOCAAWWDVHWKB-UHFFFAOYSA-N","target":"IMPA1","MOA":"IMPase inhibitor","is_touchstone":1,"pubchem_cid":"132449","chembl_id":"CHEMBL34819","molregno":49366,"PubChem_ID":132449,"pref_name":"L-690330","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-690330","MOAclue":"Inositol monophosphatase inhibitor","mergeMOA":"IMPase inhibitor; Inositol monophosphatase inhibitor","t_gn_sym":"IMPA1","mergeTargets":"IMPA1","Ntar":1,"isLAD":false,"Target_pathway":"Inositol phosphate metabolism; Metabolism; Synthesis of IP2, IP, and Ins in the cytosol"}
{"pert_id":"BRD-K69328504","pert_iname":"L-690488","canonical_smiles":"CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(C)(Oc1ccc(O)cc1)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C","inchi_key":"LOTSPVPQHAUHCE-UHFFFAOYSA-N","target":"IMPA1","MOA":"IMPase inhibitor","is_touchstone":1,"pubchem_cid":"5132514","chembl_id":"CHEMBL1356422","molregno":780306,"PubChem_ID":5132514,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-690488","MOAclue":"Inositol monophosphatase inhibitor","mergeMOA":"IMPase inhibitor; Inositol monophosphatase inhibitor","t_gn_sym":"IMPA1","mergeTargets":"IMPA1","Ntar":1,"isLAD":false,"Target_pathway":"Inositol phosphate metabolism; Metabolism; Synthesis of IP2, IP, and Ins in the cytosol"}
{"pert_id":"BRD-K64935403","pert_iname":"ebelactone-b","canonical_smiles":"CC[C@@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)C=C(/C)C[C@H](C)[C@H]1OC(=O)[C@H]1CC","inchi_key":"UNBMQQNYLCPCHS-MGTGEOTMSA-N","target":"PNLIP","MOA":"Lipase inhibitor","is_touchstone":1,"pubchem_cid":"73707410","NameAliasMer":"ebelactone-b","MOAclue":"Lipase inhibitor","mergeMOA":"Lipase inhibitor","t_gn_sym":"PNLIP","mergeTargets":"PNLIP","Ntar":1,"isLAD":false,"Target_pathway":"Digestion; Digestion and absorption; Digestion of dietary lipid; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of vitamins and cofactors; Retinoid metabolism and transport; Sensory Perception; Visual phototransduction"}
{"pert_id":"BRD-K63343048","pert_iname":"orlistat","canonical_smiles":"CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O","inchi_key":"AHLBNYSZXLDEJQ-FWEHEUNISA-N","target":"FASN; PNLIP; DAGLA; LIPF","MOA":"Lipase inhibitor","is_touchstone":1,"pubchem_cid":"3034010","chembl_id":"CHEMBL175247","molregno":293438,"PubChem_ID":3034010,"DrugBank_ID":"DB01083","pref_name":"ORLISTAT","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1991,"availability_type":2,"usan_stem":"-stat","usan_stem_definition":"enzyme inhibitors: gastrointestinal lipase inhibitors","indication_class":"Inhibitor (pancreatic lipase)","withdrawn_flag":0,"mechanism_of_action":"Gastric lipase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"orlistat","MOAclue":"Lipase inhibitor","mergeMOA":"Lipase inhibitor; Gastric lipase inhibitor","t_gn_sym":"CNR1; DAGLA; DAGLB; FASN; LIPF; LPL; PNLIP","mergeTargets":"FASN; PNLIP; DAGLA; LIPF; CNR1; DAGLB; LPL","Ntar":7,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Arachidonate production from DAG; Assembly of active LPL and LIPC lipase complexes; ChREBP activates metabolic gene expression; Chylomicron remodeling; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Digestion; Digestion and absorption; Digestion of dietary lipid; Effects of PIP2 hydrolysis; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 and NR1H3-mediated signaling; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Regulation of cholesterol biosynthesis by SREBP (SREBF); Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Nuclear Receptors; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; Visual phototransduction; Vitamin B5 (pantothenate) metabolism"}
{"pert_id":"BRD-K91699951","pert_iname":"benzonatate","canonical_smiles":"CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC","inchi_key":"MAFMQEKGGFWBAB-UHFFFAOYSA-N","target":"SCN5A","MOA":"Local anesthetic","is_touchstone":1,"pubchem_cid":"7699","chembl_id":"CHEMBL1374379","molregno":798263,"PubChem_ID":7699,"DrugBank_ID":"DB00868","pref_name":"BENZONATATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1958,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antitussive","withdrawn_flag":0,"mechanism_of_action":"Slowly adapting pulmonary stretch receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"benzonatate","MOAclue":"Local anesthetic","mergeMOA":"Local anesthetic; Slowly adapting pulmonary stretch receptor inhibitor","t_gn_sym":"SCN5A","mergeTargets":"SCN5A","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-A53952395","pert_iname":"prilocaine","canonical_smiles":"CCCNC(C)C(=O)Nc1ccccc1C","inchi_key":"MVFGUOIZUNYYSO-UHFFFAOYSA-N","target":"SCN5A","MOA":"Local anesthetic","is_touchstone":1,"pubchem_cid":"92163","NameAliasMer":"prilocaine","MOAclue":"Local anesthetic","mergeMOA":"Local anesthetic","t_gn_sym":"SCN5A","mergeTargets":"SCN5A","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-K63126190","pert_iname":"epinephrine","canonical_smiles":"CNC[C@H](O)c1ccc(O)c(O)c1","inchi_key":"UCTWMZQNUQWSLP-VIFPVBQESA-N","target":"ADRA1D; ADRA1B; ADRA1A; ADRA2A; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3","MOA":"Neurotransmitter; Adrenergic receptor agonist","NameAliasMer":"epinephrine","MOAclue":"carbonic anhydrase activator","mergeMOA":"Neurotransmitter; Adrenergic receptor agonist; carbonic anhydrase activator","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; PAH; TNF","mergeTargets":"ADRA1D; ADRA1B; ADRA1A; ADRA2A; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; PAH; TNF","Ntar":11,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Death Receptor Signalling; Deubiquitination; Developmental Biology; Disease; Diseases of metabolism; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Immune System; Infectious disease; Integration of energy metabolism; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of amino acids and derivatives; Metabolism of proteins; Phenylalanine and tyrosine metabolism; Phenylalanine metabolism; Phenylketonuria; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Regulation of TNFR1 signaling; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Surfactant metabolism; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional regulation of white adipocyte differentiation; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K14653796","pert_iname":"tasquinimod","canonical_smiles":"COc1cccc2n(C)c(=O)c(C(=O)N(C)c3ccc(cc3)C(F)(F)F)c(O)c12","inchi_key":"ONDYALNGTUAJDX-UHFFFAOYSA-N","target":"S100A9; HDAC4","MOA":"S100A9 inhibitor; Angiogenesis inhibitor","NameAliasMer":"tasquinimod","mergeMOA":"S100A9 inhibitor; Angiogenesis inhibitor","mergeTargets":"S100A9; HDAC4","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen processing-Cross presentation; Antimicrobial peptides; Class I MHC mediated antigen processing & presentation; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; ER-Phagosome pathway; Gene expression (Transcription); Generic Transcription Pathway; IRAK4 deficiency (TLR2/4); Immune System; Innate Immune System; Metabolism of proteins; Metal sequestration by antimicrobial proteins; MyD88 deficiency (TLR2/4); MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NOTCH1 Intracellular Domain Regulates Transcription; Neutrophil degranulation; Notch-HLH transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; RUNX3 regulates p14-ARF; Regulation of TLR by endogenous ligand; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; SUMOylation of intracellular receptors; Signal Transduction; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3"}
{"pert_id":"BRD-K30296925","pert_iname":"flavokavain-b","canonical_smiles":"COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OC)c1","inchi_key":"QKQLSQLKXBHUSO-CMDGGOBGSA-N","target":"IKBKB","MOA":"Anti-cancer agent","is_touchstone":1,"pubchem_cid":"5356121","chembl_id":"CHEMBL104255","molregno":171828,"PubChem_ID":5356121,"pref_name":"FLAVOKAWAIN B","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"flavokavain-b","MOAclue":"Antineoplastic","mergeMOA":"Anti-cancer agent; Antineoplastic","t_gn_sym":"HIF1A","mergeTargets":"IKBKB; HIF1A","Ntar":2,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Deubiquitination; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; NOTCH1 Intracellular Domain Regulates Transcription; Neddylation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PTK6 Expression; PTK6 promotes HIF1A stabilization; Post-translational protein modification; RIP-mediated NFkB activation via ZBP1; Regulation of TNFR1 signaling; Regulation of gene expression by Hypoxia-inducible Factor; STAT3 nuclear events downstream of ALK signaling; Signal Transduction; Signaling by ALK; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Ub-specific processing proteases; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K05926469","pert_iname":"lenalidomide","canonical_smiles":"Nc1cccc2C(=O)N(Cc12)[C@@H]1CCC(=O)NC1=O","inchi_key":"GOTYRUGSSMKFNF-SNVBAGLBSA-N","target":"CRBN; TNF","MOA":"Anti-cancer agent","is_touchstone":0,"pubchem_cid":"216326","chembl_id":"CHEMBL848","molregno":63649,"PubChem_ID":216326,"DrugBank_ID":"DB00480","pref_name":"LENALIDOMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2005,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2004,"availability_type":1,"usan_stem":"-domide; -nal-","usan_stem_definition":"thalidomide derivatives; narcotic agonists/antagonists (normorphine type)","withdrawn_flag":0,"mechanism_of_action":"CRL4(CRBN) E3 ubiquitin ligase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"lenalidomide","MOAclue":"Antineoplastic","mergeMOA":"Anti-cancer agent; Antineoplastic; CRL4(CRBN) E3 ubiquitin ligase inhibitor","t_gn_sym":"CDH5; CRBN; DDB1; TNF; TNFSF11","mergeTargets":"CRBN; TNF; CDH5; DDB1; TNFSF11","Ntar":5,"isLAD":false,"Target_pathway":"Adherens junctions interactions; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Cytokine Signaling in Immune system; DNA Damage Bypass; DNA Damage Recognition in GG-NER; DNA Repair; Death Receptor Signalling; Developmental Biology; Disease; Dual Incision in GG-NER; Dual incision in TC-NER; Formation of Incision Complex in GG-NER; Formation of TC-NER Pre-Incision Complex; Gap-filling DNA repair synthesis and ligation in TC-NER; Global Genome Nucleotide Excision Repair (GG-NER); Immune System; Infectious disease; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism of proteins; Neddylation; Nucleotide Excision Repair; Post-translational protein modification; Potential therapeutics for SARS; Recognition of DNA damage by PCNA-containing replication complex; Regulation of TNFR1 signaling; SARS-CoV Infections; Signal Transduction; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TNFs bind their physiological receptors; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional regulation of white adipocyte differentiation; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability"}
{"pert_id":"BRD-A17883755","pert_iname":"lenalidomide","canonical_smiles":"Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O","inchi_key":"GOTYRUGSSMKFNF-UHFFFAOYSA-N","target":"CRBN; TNF","MOA":"Anti-cancer agent","is_touchstone":0,"pubchem_cid":"216326","chembl_id":"CHEMBL848","molregno":63649,"PubChem_ID":216326,"DrugBank_ID":"DB00480","pref_name":"LENALIDOMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2005,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2004,"availability_type":1,"usan_stem":"-domide; -nal-","usan_stem_definition":"thalidomide derivatives; narcotic agonists/antagonists (normorphine type)","withdrawn_flag":0,"mechanism_of_action":"CRL4(CRBN) E3 ubiquitin ligase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"lenalidomide","MOAclue":"Antineoplastic","mergeMOA":"Anti-cancer agent; Antineoplastic; CRL4(CRBN) E3 ubiquitin ligase inhibitor","t_gn_sym":"CDH5; CRBN; DDB1; TNF; TNFSF11","mergeTargets":"CRBN; TNF; CDH5; DDB1; TNFSF11","Ntar":5,"isLAD":false,"Target_pathway":"Adherens junctions interactions; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Cytokine Signaling in Immune system; DNA Damage Bypass; DNA Damage Recognition in GG-NER; DNA Repair; Death Receptor Signalling; Developmental Biology; Disease; Dual Incision in GG-NER; Dual incision in TC-NER; Formation of Incision Complex in GG-NER; Formation of TC-NER Pre-Incision Complex; Gap-filling DNA repair synthesis and ligation in TC-NER; Global Genome Nucleotide Excision Repair (GG-NER); Immune System; Infectious disease; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism of proteins; Neddylation; Nucleotide Excision Repair; Post-translational protein modification; Potential therapeutics for SARS; Recognition of DNA damage by PCNA-containing replication complex; Regulation of TNFR1 signaling; SARS-CoV Infections; Signal Transduction; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TNFs bind their physiological receptors; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional regulation of white adipocyte differentiation; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability"}
{"pert_id":"BRD-K56700933","pert_iname":"phenethyl-isothiocyanate","canonical_smiles":"S=C=NCCc1ccccc1","inchi_key":"IZJDOKYDEWTZSO-UHFFFAOYSA-N","target":"CYP2E1","MOA":"Anti-cancer agent","is_touchstone":1,"pubchem_cid":"16741","chembl_id":"CHEMBL151649","molregno":251346,"PubChem_ID":16741,"DrugBank_ID":"DB12695","pref_name":"PHENETHYLISOTHIOCYANATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"phenethyl-isothiocyanate","MOAclue":"Antineoplastic","mergeMOA":"Anti-cancer agent; Antineoplastic","t_gn_sym":"CYP2E1","mergeTargets":"CYP2E1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Xenobiotics"}
{"pert_id":"BRD-A58955223","pert_iname":"sulforaphane","canonical_smiles":"CS(=O)CCCCN=C=S","inchi_key":"SUVMJBTUFCVSAD-UHFFFAOYSA-N","target":"NFE2L2","MOA":"Anti-cancer agent; Aryl hydrocarbon receptor antagonist","is_touchstone":1,"pubchem_cid":"5350","chembl_id":"CHEMBL48802","molregno":75869,"PubChem_ID":5350,"pref_name":"SULFORAPHANE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"sulforaphane","MOAclue":"Antineoplastic; Aryl hydrocarbon receptor antagonist","mergeMOA":"Anti-cancer agent; Aryl hydrocarbon receptor antagonist; Antineoplastic","t_gn_sym":"NFE2L2","mergeTargets":"NFE2L2","Ntar":1,"isLAD":true,"Target_pathway":"Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytoprotection by HMOX1; Heme signaling; ROS sensing by NFE2L2; Regulation of HMOX1 expression and activity"}
{"pert_id":"BRD-K43245338","pert_iname":"MDL-28170","canonical_smiles":"CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C=O","inchi_key":"NGBKFLTYGSREKK-PMACEKPBSA-N","target":"CTSB; CAPN1","MOA":"Calpain inhibitor","is_touchstone":1,"pubchem_cid":"72430","chembl_id":"CHEMBL286722","molregno":31775,"PubChem_ID":72430,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MDL-28170","MOAclue":"Calpain inhibitor","mergeMOA":"Calpain inhibitor","t_gn_sym":"CAPN1; CTSB; CTSL","mergeTargets":"CTSB; CAPN1; CTSL","Ntar":3,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen processing-Cross presentation; Assembly of collagen fibrils and other multimeric structures; Attachment and Entry; Class I MHC mediated antigen processing & presentation; Collagen degradation; Collagen formation; Degradation of the extracellular matrix; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Developmental Biology; Disease; Diseases of programmed cell death; Endosomal/Vacuolar pathway; Extracellular matrix organization; Formation of the cornified envelope; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Innate Immune System; Keratinization; MHC class II antigen presentation; Neurodegenerative Diseases; Neutrophil degranulation; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of keratinocytes; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Transcriptional regulation by RUNX1"}
{"pert_id":"BRD-K03504028","pert_iname":"amygdalin","canonical_smiles":"OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","inchi_key":"XUCIJNAGGSZNQT-JHSLDZJXSA-N","target":"CASP3","MOA":"Caspase activator","NameAliasMer":"amygdalin","mergeMOA":"Caspase activator","mergeTargets":"CASP3","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Degradation of the extracellular matrix; Extracellular matrix organization; Immune System; Intrinsic Pathway for Apoptosis; NADE modulates death signalling; Other interleukin signaling; Programmed Cell Death; Pyroptosis; Regulated Necrosis; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Stimulation of the cell death response by PAK-2p34; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K45401373","pert_iname":"betulinic-acid","canonical_smiles":"CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O","inchi_key":"QGJZLNKBHJESQX-FZFNOLFKSA-N","target":"GPBAR1","MOA":"Caspase activator; Apoptosis stimulant; NFkB pathway activator; HIV integrase inhibitor; Topoisomerase inhibitor; Diacylglycerol O acyltransferase inhibitor; SARS coronavirus 3C-like protease inhibitor","is_touchstone":1,"pubchem_cid":"64971","chembl_id":"CHEMBL269277","molregno":1763,"PubChem_ID":64971,"DrugBank_ID":"DB12480","pref_name":"BETULINIC ACID","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"betulinic-acid","MOAclue":"Apoptosis stimulant; Caspase activator; Diacylglycerol O acyltransferase inhibitor; HIV integrase inhibitor; NFkB pathway activator; NFkB pathway inhibitor; SARS coronavirus 3C-like protease inhibitor; Topoisomerase inhibitor","mergeMOA":"Caspase activator; Apoptosis stimulant; NFkB pathway activator; HIV integrase inhibitor; Topoisomerase inhibitor; Diacylglycerol O acyltransferase inhibitor; SARS coronavirus 3C-like protease inhibitor; NFkB pathway inhibitor","t_gn_sym":"CASP3; CASP8; GPBAR1; TOP1","mergeTargets":"GPBAR1; CASP3; CASP8; TOP1","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of caspases through apoptosome-mediated cleavage; Activation, myristolyation of BID and translocation to mitochondria; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; C-type lectin receptors (CLRs); CASP8 activity is inhibited; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Class A/1 (Rhodopsin-like receptors); Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Defective RIPK1-mediated regulated necrosis; Degradation of the extracellular matrix; Dimerization of procaspase-8; Disease; Diseases of programmed cell death; Extracellular matrix organization; FasL/ CD95L signaling; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Innate Immune System; Intrinsic Pathway for Apoptosis; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; Microbial modulation of RIPK1-mediated regulated necrosis; MyD88-independent TLR4 cascade; NADE modulates death signalling; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Other interleukin signaling; Post-translational protein modification; Programmed Cell Death; Pyroptosis; RIPK1-mediated regulated necrosis; Regulated Necrosis; Regulation by c-FLIP; Regulation of TNFR1 signaling; Regulation of necroptotic cell death; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Signal Transduction; Signaling by GPCR; Signaling by Hippo; Signaling by Interleukins; Stimulation of the cell death response by PAK-2p34; TLR3-mediated TICAM1-dependent programmed cell death; TNF signaling; TNFR1-induced proapoptotic signaling; TRAIL  signaling; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K38744518","pert_iname":"betulinic-acid","canonical_smiles":"CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12)C(O)=O","inchi_key":"QGJZLNKBHJESQX-XNWPAUOFSA-N","target":"GPBAR1","MOA":"Caspase activator; Apoptosis stimulant; NFkB pathway activator; HIV integrase inhibitor; Topoisomerase inhibitor; Diacylglycerol O acyltransferase inhibitor; SARS coronavirus 3C-like protease inhibitor","is_touchstone":1,"pubchem_cid":"64971","chembl_id":"CHEMBL269277","molregno":1763,"PubChem_ID":64971,"DrugBank_ID":"DB12480","pref_name":"BETULINIC ACID","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"betulinic-acid","MOAclue":"Apoptosis stimulant; Caspase activator; Diacylglycerol O acyltransferase inhibitor; HIV integrase inhibitor; NFkB pathway activator; NFkB pathway inhibitor; SARS coronavirus 3C-like protease inhibitor; Topoisomerase inhibitor","mergeMOA":"Caspase activator; Apoptosis stimulant; NFkB pathway activator; HIV integrase inhibitor; Topoisomerase inhibitor; Diacylglycerol O acyltransferase inhibitor; SARS coronavirus 3C-like protease inhibitor; NFkB pathway inhibitor","t_gn_sym":"CASP3; CASP8; GPBAR1; TOP1","mergeTargets":"GPBAR1; CASP3; CASP8; TOP1","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of caspases through apoptosome-mediated cleavage; Activation, myristolyation of BID and translocation to mitochondria; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; C-type lectin receptors (CLRs); CASP8 activity is inhibited; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Class A/1 (Rhodopsin-like receptors); Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Defective RIPK1-mediated regulated necrosis; Degradation of the extracellular matrix; Dimerization of procaspase-8; Disease; Diseases of programmed cell death; Extracellular matrix organization; FasL/ CD95L signaling; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Innate Immune System; Intrinsic Pathway for Apoptosis; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; Microbial modulation of RIPK1-mediated regulated necrosis; MyD88-independent TLR4 cascade; NADE modulates death signalling; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Other interleukin signaling; Post-translational protein modification; Programmed Cell Death; Pyroptosis; RIPK1-mediated regulated necrosis; Regulated Necrosis; Regulation by c-FLIP; Regulation of TNFR1 signaling; Regulation of necroptotic cell death; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Signal Transduction; Signaling by GPCR; Signaling by Hippo; Signaling by Interleukins; Stimulation of the cell death response by PAK-2p34; TLR3-mediated TICAM1-dependent programmed cell death; TNF signaling; TNFR1-induced proapoptotic signaling; TRAIL  signaling; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K30064966","pert_iname":"BRD-K30064966","canonical_smiles":"Oc1cccc2cc(C(=O)Nc3cccc(c3)-c3cn4ccccc4n3)c(=O)oc12","inchi_key":"FCODPGUEFHCCIA-UHFFFAOYSA-N","target":"CASP3","MOA":"Caspase activator","is_touchstone":0,"pubchem_cid":"44197249","NameAliasMer":"BRD-K30064966","mergeMOA":"Caspase activator","mergeTargets":"CASP3","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Degradation of the extracellular matrix; Extracellular matrix organization; Immune System; Intrinsic Pathway for Apoptosis; NADE modulates death signalling; Other interleukin signaling; Programmed Cell Death; Pyroptosis; Regulated Necrosis; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Stimulation of the cell death response by PAK-2p34; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-A99449986","pert_iname":"MT-21","canonical_smiles":"CCCCCCCCN1C(=O)C(=C(C)C1(C)O)C(=O)C","inchi_key":"IWFCPVZRZLDTPI-UHFFFAOYSA-N","target":"CYCS","MOA":"Caspase activator","is_touchstone":1,"pubchem_cid":"4262","chembl_id":"CHEMBL129328","molregno":211224,"PubChem_ID":4262,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MT-21","MOAclue":"Caspase activator","mergeMOA":"Caspase activator","t_gn_sym":"CYCS; SLC25A4","mergeTargets":"CYCS; SLC25A4","Ntar":2,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptotic factor-mediated response; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytochrome c-mediated apoptotic response; Cytoprotection by HMOX1; Detoxification of Reactive Oxygen Species; Disease; Formation of apoptosome; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Host Interactions of HIV factors; Infectious disease; Interactions of Vpr with host cellular proteins; Intrinsic Pathway for Apoptosis; Metabolism; Mitochondrial biogenesis; Mitochondrial protein import; Organelle biogenesis and maintenance; Programmed Cell Death; Protein localization; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Regulation of the apoptosome activity; Release of apoptotic factors from the mitochondria; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; SLC-mediated transmembrane transport; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; TP53 Regulates Metabolic Genes; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vpr-mediated induction of apoptosis by mitochondrial outer membrane permeabilization"}
{"pert_id":"BRD-K92991072","pert_iname":"PAC-1","canonical_smiles":"Oc1c(CC=C)cccc1C=NNC(=O)CN1CCN(Cc2ccccc2)CC1","inchi_key":"YQNRVGJCPCNMKT-LFVJCYFKSA-N","target":"CASP3","MOA":"Caspase activator","is_touchstone":0,"pubchem_cid":"135421197","NameAliasMer":"PAC-1","MOAclue":"Caspase activator","mergeMOA":"Caspase activator","t_gn_sym":"CASP3","mergeTargets":"CASP3","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Degradation of the extracellular matrix; Extracellular matrix organization; Immune System; Intrinsic Pathway for Apoptosis; NADE modulates death signalling; Other interleukin signaling; Programmed Cell Death; Pyroptosis; Regulated Necrosis; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Stimulation of the cell death response by PAK-2p34; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K50841342","pert_iname":"PAC-1","canonical_smiles":"Oc1c(CC=C)cccc1C=NNC(=O)CN2CCN(Cc3ccccc3)CC2","inchi_key":"YQNRVGJCPCNMKT-UHFFFAOYSA-N","target":"CASP3","MOA":"Caspase activator","is_touchstone":0,"pubchem_cid":"135421197","NameAliasMer":"PAC-1","MOAclue":"Caspase activator","mergeMOA":"Caspase activator","t_gn_sym":"CASP3","mergeTargets":"CASP3","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Degradation of the extracellular matrix; Extracellular matrix organization; Immune System; Intrinsic Pathway for Apoptosis; NADE modulates death signalling; Other interleukin signaling; Programmed Cell Death; Pyroptosis; Regulated Necrosis; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Stimulation of the cell death response by PAK-2p34; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K36258877","pert_iname":"AZ-10417808","canonical_smiles":"[O-][N+](=O)c1cc(C(=O)NCC=C)c2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1","inchi_key":"VUBILPOZTRGZJK-UHFFFAOYSA-N","target":"CASP3","MOA":"Caspase inhibitor","is_touchstone":1,"pubchem_cid":"135665263","chembl_id":"CHEMBL586058","molregno":577268,"PubChem_ID":135665263,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AZ-10417808","MOAclue":"Caspase inhibitor","mergeMOA":"Caspase inhibitor","t_gn_sym":"CASP3","mergeTargets":"CASP3","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Degradation of the extracellular matrix; Extracellular matrix organization; Immune System; Intrinsic Pathway for Apoptosis; NADE modulates death signalling; Other interleukin signaling; Programmed Cell Death; Pyroptosis; Regulated Necrosis; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Stimulation of the cell death response by PAK-2p34; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K48969316","pert_iname":"BRD-K48969316","canonical_smiles":"CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C#N","inchi_key":"KENKPOUHXLJLEY-QANKJYHBSA-N","target":"CASP1","MOA":"Caspase inhibitor","is_touchstone":0,"pubchem_cid":"44620939","chembl_id":"CHEMBL1552969","molregno":976853,"PubChem_ID":44620939,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K48969316","mergeMOA":"Caspase inhibitor","mergeTargets":"CASP1","Ntar":1,"isLAD":false,"Target_pathway":"Cell recruitment (pro-inflammatory response); Cytokine Signaling in Immune system; Disease; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-37 signaling; Leishmania infection; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Signaling by Interleukins; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Death Genes; The AIM2 inflammasome; The IPAF inflammasome; The NLRP3 inflammasome; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K87426499","pert_iname":"BRD-K87426499","canonical_smiles":"COc1ccc(cc1C)S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N(C[C@H]2C)[C@@H](C)CO","inchi_key":"APTVJNKPZZAJMD-FXZPAHAQSA-N","target":"CASP3","MOA":"Caspase inhibitor","is_touchstone":0,"pubchem_cid":"46907796","chembl_id":"CHEMBL1891435","molregno":1232006,"PubChem_ID":46907796,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K87426499","mergeMOA":"Caspase inhibitor","mergeTargets":"CASP3","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Degradation of the extracellular matrix; Extracellular matrix organization; Immune System; Intrinsic Pathway for Apoptosis; NADE modulates death signalling; Other interleukin signaling; Programmed Cell Death; Pyroptosis; Regulated Necrosis; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Stimulation of the cell death response by PAK-2p34; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K64610608","pert_iname":"EMF-BCA1-57","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N(C[C@H]2C)[C@@H](C)CO","inchi_key":"FXIXTIXYCSOXIT-UDKTZTBJSA-N","target":"CASP3","MOA":"Caspase inhibitor","is_touchstone":1,"pubchem_cid":"44489675","chembl_id":"CHEMBL1877364","molregno":1217935,"PubChem_ID":44489675,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EMF-BCA1-57","mergeMOA":"Caspase inhibitor","t_gn_sym":"CASP3","mergeTargets":"CASP3","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Degradation of the extracellular matrix; Extracellular matrix organization; Immune System; Intrinsic Pathway for Apoptosis; NADE modulates death signalling; Other interleukin signaling; Programmed Cell Death; Pyroptosis; Regulated Necrosis; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Stimulation of the cell death response by PAK-2p34; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K11540476","pert_iname":"EMF-BCA1-64","canonical_smiles":"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3OCCOc3c2)Oc4c(NC(=O)Nc5cccc6ccccc56)cccc4C1=O","inchi_key":"YDFFDCBBGWXONN-MODXFSQWSA-N","target":"STAT1; CASP3","MOA":"Caspase inhibitor","is_touchstone":1,"pubchem_cid":"46907798","chembl_id":"CHEMBL1881825","molregno":1222396,"PubChem_ID":46907798,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EMF-BCA1-64","MOAclue":"Caspase inhibitor","mergeMOA":"Caspase inhibitor","t_gn_sym":"CASP3","mergeTargets":"STAT1; CASP3","Ntar":2,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Degradation of the extracellular matrix; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Extracellular matrix organization; FGFR1 mutant receptor activation; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; ISG15 antiviral mechanism; Immune System; Inactivation of CSF3 (G-CSF) signaling; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin-12 family signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-27 signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-9 signaling; Intrinsic Pathway for Apoptosis; NADE modulates death signalling; NOTCH3 Intracellular Domain Regulates Transcription; Other interleukin signaling; Programmed Cell Death; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Regulation of IFNA signaling; Regulation of IFNG signaling; Regulation of RUNX2 expression and activity; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by CSF3 (G-CSF); Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by Hippo; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH3; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Stimulation of the cell death response by PAK-2p34; Transcriptional regulation by RUNX2; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K64402243","pert_iname":"ivachtin","canonical_smiles":"CC(=O)OCCN1C(=O)c2c(C1=O)c3cc(ccc3nc2C)S(=O)(=O)N4CCOCC4","inchi_key":"MWXJJTMEUGWKKY-UHFFFAOYSA-N","target":"CASP3","MOA":"Caspase inhibitor","is_touchstone":1,"pubchem_cid":"11201705","chembl_id":"CHEMBL192330","molregno":322495,"PubChem_ID":11201705,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ivachtin","MOAclue":"Caspase inhibitor","mergeMOA":"Caspase inhibitor","t_gn_sym":"CASP3","mergeTargets":"CASP3","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Degradation of the extracellular matrix; Extracellular matrix organization; Immune System; Intrinsic Pathway for Apoptosis; NADE modulates death signalling; Other interleukin signaling; Programmed Cell Death; Pyroptosis; Regulated Necrosis; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Stimulation of the cell death response by PAK-2p34; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K20197062","pert_iname":"SA-94315","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N(C[C@@H]2C)[C@@H](C)CO","inchi_key":"FXIXTIXYCSOXIT-WDCWYOMISA-N","target":"CASP3","MOA":"Caspase inhibitor","is_touchstone":1,"pubchem_cid":"44488016","chembl_id":"CHEMBL1868011","molregno":1208582,"PubChem_ID":44488016,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SA-94315","MOAclue":"Caspase inhibitor","mergeMOA":"Caspase inhibitor","t_gn_sym":"CASP3","mergeTargets":"CASP3","Ntar":1,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell death signalling via NRAGE, NRIF and NADE; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Death Receptor Signalling; Degradation of the extracellular matrix; Extracellular matrix organization; Immune System; Intrinsic Pathway for Apoptosis; NADE modulates death signalling; Other interleukin signaling; Programmed Cell Death; Pyroptosis; Regulated Necrosis; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Stimulation of the cell death response by PAK-2p34; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K26712974","pert_iname":"VX-765","canonical_smiles":"CCO[C@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C","inchi_key":"SJDDOCKBXFJEJB-QQSSDERHSA-N","target":"CASP1","MOA":"Caspase inhibitor","NameAliasMer":"VX-765","mergeMOA":"Caspase inhibitor","t_gn_sym":"CASP1; IL1B","mergeTargets":"CASP1; IL1B","Ntar":2,"isLAD":false,"Target_pathway":"C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cytokine Signaling in Immune system; Disease; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-37 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Signaling by Interleukins; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Death Genes; The AIM2 inflammasome; The IPAF inflammasome; The NLRP3 inflammasome; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K08554278","pert_iname":"bisbenzimide","canonical_smiles":"CCOc1ccc(cc1)c2nc3cc(ccc3[nH]2)c4nc5cc(ccc5[nH]4)N6CCN(C)CC6","inchi_key":"KTHLBVBTGUUEFS-DIBXZPPDSA-N","target":"TOP1","MOA":"DNA binding agent","is_touchstone":1,"pubchem_cid":"1464","chembl_id":"CHEMBL343002","molregno":240123,"PubChem_ID":1464,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"bisbenzimide","MOAclue":"DNA binding agent","mergeMOA":"DNA binding agent","t_gn_sym":"BCL2L1; TOP1","mergeTargets":"TOP1; BCL2L1","Ntar":2,"isLAD":false,"Target_pathway":"Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; FLT3 signaling in disease; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism of proteins; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Post-translational protein modification; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Interleukins; The NLRP1 inflammasome"}
{"pert_id":"BRD-K87718015","pert_iname":"dynasore","canonical_smiles":"Oc1ccc(C=NNC(=O)c2cc3ccccc3cc2O)cc1O","inchi_key":"SYNDQCRDGGCQRZ-VXLYETTFSA-N","target":"DNM1L; DNM1; DNM2","MOA":"Dynamin inhibitor","NameAliasMer":"dynasore","mergeMOA":"Dynamin inhibitor","mergeTargets":"DNM1L; DNM1; DNM2","Ntar":3,"isLAD":false,"Target_pathway":"Adaptive Immune System; Apoptosis; Apoptotic execution phase; Axon guidance; Clathrin-mediated endocytosis; Developmental Biology; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; Formation of annular gap junctions; Gap junction degradation; Gap junction trafficking; Gap junction trafficking and regulation; Golgi Associated Vesicle Biogenesis; Immune System; Innate Immune System; L1CAM interactions; Lysosome Vesicle Biogenesis; MHC class II antigen presentation; Membrane Trafficking; Metabolism; Metabolism of nitric oxide: NOS3 activation and regulation; NGF-stimulated transcription; NOSTRIN mediated eNOS trafficking; Nervous system development; Nuclear Events (kinase and transcription factor activation); Programmed Cell Death; Recycling pathway of L1; Retrograde neurotrophin signalling; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Vesicle-mediated transport; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K97810537","pert_iname":"beclomethasone-dipropionate","canonical_smiles":"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C","inchi_key":"KUVIULQEHSCUHY-XYWKZLDCSA-N","target":"NR3C1","MOA":"Immunosuppressant; Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"21700","chembl_id":"CHEMBL1200500","molregno":674451,"PubChem_ID":21700,"DrugBank_ID":"DB00394","pref_name":"BECLOMETHASONE DIPROPIONATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1976,"oral":0,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1973,"availability_type":1,"indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"beclomethasone-dipropionate","mergeMOA":"Immunosuppressant; Glucocorticoid receptor agonist","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A11319535","pert_iname":"beclomethasone-dipropionate","canonical_smiles":"CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC12C","inchi_key":"KUVIULQEHSCUHY-UHFFFAOYSA-N","target":"NR3C1","MOA":"Immunosuppressant; Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"21700","chembl_id":"CHEMBL1200500","molregno":674451,"PubChem_ID":21700,"DrugBank_ID":"DB00394","pref_name":"BECLOMETHASONE DIPROPIONATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1976,"oral":0,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1973,"availability_type":1,"indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"beclomethasone-dipropionate","mergeMOA":"Immunosuppressant; Glucocorticoid receptor agonist","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K88025533","pert_iname":"fingolimod","canonical_smiles":"CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1","inchi_key":"KKGQTZUTZRNORY-UHFFFAOYSA-N","target":"S1PR1; S1PR3; S1PR5; S1PR4","MOA":"Immunosuppressant; Sphingosine 1 phosphate receptor agonist","NameAliasMer":"fingolimod","mergeMOA":"Immunosuppressant; Sphingosine 1 phosphate receptor agonist","t_gn_sym":"HDAC1; S1PR3; S1PR4; S1PR5","mergeTargets":"S1PR1; S1PR3; S1PR5; S1PR4; HDAC1","Ntar":5,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of beta-catenin by the destruction complex; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of SMAD2/3:SMAD4 transcriptional activity; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of the beta-catenin:TCF transactivating complex; G alpha (i) signalling events; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; Hemostasis; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; Lysosphingolipid and LPA receptors; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of neuronal ligands; Metabolism of proteins; Mitotic G1 phase and G1/S transition; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Repression of WNT target genes; SARS-CoV Infections; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Signal Transduction; Signaling by ALK; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; Transcription of E2F targets under negative control by DREAM complex; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K89329876","pert_iname":"BRD-K89329876","canonical_smiles":"CC(C)(C)c1ccc2cc(C#N)c(C#N)cc2c1","inchi_key":"MKILROQBJOOZKC-UHFFFAOYSA-N","target":"KIF11","MOA":"Kinesin inhibitor","NameAliasMer":"BRD-K89329876","mergeMOA":"Kinesin inhibitor","mergeTargets":"KIF11","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; COPI-dependent Golgi-to-ER retrograde traffic; Factors involved in megakaryocyte development and platelet production; Golgi-to-ER retrograde transport; Hemostasis; Immune System; Intra-Golgi and retrograde Golgi-to-ER traffic; Kinesins; MHC class II antigen presentation; Membrane Trafficking; Vesicle-mediated transport"}
{"pert_id":"BRD-K37379014","pert_iname":"filanesib","canonical_smiles":"CON(C)C(=O)N1N=C(S[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F","inchi_key":"LLXISKGBWFTGEI-FQEVSTJZSA-N","target":"KIF11","MOA":"Kinesin inhibitor","NameAliasMer":"filanesib","mergeMOA":"Kinesin inhibitor","t_gn_sym":"KIF11","mergeTargets":"KIF11","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; COPI-dependent Golgi-to-ER retrograde traffic; Factors involved in megakaryocyte development and platelet production; Golgi-to-ER retrograde transport; Hemostasis; Immune System; Intra-Golgi and retrograde Golgi-to-ER traffic; Kinesins; MHC class II antigen presentation; Membrane Trafficking; Vesicle-mediated transport"}
{"pert_id":"BRD-K64881305","pert_iname":"ispinesib","canonical_smiles":"CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1","inchi_key":"QJZRFPJCWMNVAV-HHHXNRCGSA-N","target":"KIF11","MOA":"Kinesin inhibitor","is_touchstone":1,"pubchem_cid":"6851740","chembl_id":"CHEMBL228814","molregno":385659,"PubChem_ID":6851740,"DrugBank_ID":"DB06188","pref_name":"ISPINESIB","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2005,"usan_stem":"-nesib","usan_stem_definition":"kinesin inhibitors","withdrawn_flag":0,"NameAliasMer":"ispinesib","MOAclue":"Kinesin-like spindle protein inhibitor","mergeMOA":"Kinesin inhibitor; Kinesin-like spindle protein inhibitor","t_gn_sym":"KIF11","mergeTargets":"KIF11","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; COPI-dependent Golgi-to-ER retrograde traffic; Factors involved in megakaryocyte development and platelet production; Golgi-to-ER retrograde transport; Hemostasis; Immune System; Intra-Golgi and retrograde Golgi-to-ER traffic; Kinesins; MHC class II antigen presentation; Membrane Trafficking; Vesicle-mediated transport"}
{"pert_id":"BRD-A78377521","pert_iname":"monastrol","canonical_smiles":"CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1","inchi_key":"LOBCDGHHHHGHFA-UHFFFAOYSA-N","target":"KIF11","MOA":"Kinesin inhibitor","is_touchstone":1,"pubchem_cid":"2987927","chembl_id":"CHEMBL236789","molregno":402029,"PubChem_ID":2987927,"pref_name":"MONASTROL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"monastrol","MOAclue":"Kinesin-like spindle protein inhibitor","mergeMOA":"Kinesin inhibitor; Kinesin-like spindle protein inhibitor","t_gn_sym":"KIF11","mergeTargets":"KIF11","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; COPI-dependent Golgi-to-ER retrograde traffic; Factors involved in megakaryocyte development and platelet production; Golgi-to-ER retrograde transport; Hemostasis; Immune System; Intra-Golgi and retrograde Golgi-to-ER traffic; Kinesins; MHC class II antigen presentation; Membrane Trafficking; Vesicle-mediated transport"}
{"pert_id":"BRD-K08037784","pert_iname":"arbutin","canonical_smiles":"OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O","inchi_key":"BJRNKVDFDLYUGJ-RMPHRYRLSA-N","target":"TYR","MOA":"Melanin inhibitor","is_touchstone":0,"pubchem_cid":"440936","chembl_id":"CHEMBL232202","molregno":395949,"PubChem_ID":440936,"DrugBank_ID":"DB11217","pref_name":"ARBUTIN","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"arbutin","mergeMOA":"Melanin inhibitor","t_gn_sym":"TYR","mergeTargets":"TYR","Ntar":1,"isLAD":true,"Target_pathway":"Melanin biosynthesis; Metabolism; Metabolism of amino acids and derivatives"}
{"pert_id":"BRD-K54262262","pert_iname":"monobenzone","canonical_smiles":"Oc1ccc(OCc2ccccc2)cc1","inchi_key":"VYQNWZOUAUKGHI-UHFFFAOYSA-N","target":"TYR","MOA":"Melanin inhibitor","is_touchstone":0,"pubchem_cid":"7638","chembl_id":"CHEMBL1388","molregno":328158,"PubChem_ID":7638,"DrugBank_ID":"DB00600","pref_name":"MONOBENZONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1952,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Depigmentor","withdrawn_flag":0,"mechanism_of_action":"Tyrosinase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"monobenzone","mergeMOA":"Melanin inhibitor; Tyrosinase inhibitor","t_gn_sym":"TYR","mergeTargets":"TYR","Ntar":1,"isLAD":false,"Target_pathway":"Melanin biosynthesis; Metabolism; Metabolism of amino acids and derivatives"}
{"pert_id":"BRD-K83963101","pert_iname":"MLN-8054","canonical_smiles":"OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1","inchi_key":"HHFBDROWDBDFBR-UHFFFAOYSA-N","target":"AURKA","MOA":"Mitotic inhibitor; Aurora kinase inhibitor; Protein kinase inhibitor","is_touchstone":1,"pubchem_cid":"11712649","chembl_id":"CHEMBL259084","molregno":428508,"PubChem_ID":11712649,"DrugBank_ID":"DB13061","pref_name":"MLN-8054","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Serine/threonine-protein kinase Aurora-A inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"MLN-8054","MOAclue":"Aurora kinase inhibitor; Mitotic inhibitor; Protein kinase inhibitor","mergeMOA":"Mitotic inhibitor; Aurora kinase inhibitor; Protein kinase inhibitor; Serine/threonine-protein kinase Aurora-A inhibitor","t_gn_sym":"AURKA","mergeTargets":"AURKA","Ntar":1,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Cell Cycle; Cell Cycle, Mitotic; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Interaction between PHLDA1 and AURKA; Metabolism of proteins; Mitotic G2-G2/M phases; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K71266197","pert_iname":"PSB-06126","canonical_smiles":"Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2cccc3ccccc23)cc1S(O)(=O)=O","inchi_key":"ZHQRPIRGSWEALJ-UHFFFAOYSA-N","target":"ENTPD3","MOA":"NTPDase inhibitor","is_touchstone":1,"pubchem_cid":"24868313","chembl_id":"CHEMBL498423","molregno":501217,"PubChem_ID":24868313,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSB-06126","MOAclue":"NTPDase inhibitor","mergeMOA":"NTPDase inhibitor","t_gn_sym":"ENTPD3","mergeTargets":"ENTPD3","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of nucleotides; Nucleobase catabolism; Phosphate bond hydrolysis by NTPDase proteins"}
{"pert_id":"BRD-K79366068","pert_iname":"PSB-069","canonical_smiles":"Nc1c(cc(Nc2ccc(Cl)cc2)c3C(=O)c4ccccc4C(=O)c13)S(=O)(=O)O","inchi_key":"MHSMKEQLFFWYOS-UHFFFAOYSA-N","target":"ENTPD1; ENTPD2; ENTPD3","MOA":"NTPDase inhibitor","is_touchstone":1,"pubchem_cid":"24868311","chembl_id":"CHEMBL271673","molregno":438642,"PubChem_ID":24868311,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSB-069","MOAclue":"NTPDase inhibitor","mergeMOA":"NTPDase inhibitor","t_gn_sym":"ENTPD1; ENTPD2; ENTPD3","mergeTargets":"ENTPD1; ENTPD2; ENTPD3","Ntar":3,"isLAD":false,"Target_pathway":"Cell recruitment (pro-inflammatory response); Disease; Infectious disease; Leishmania infection; Metabolism; Metabolism of nucleotides; Nucleobase catabolism; Phosphate bond hydrolysis by NTPDase proteins; Purinergic signaling in leishmaniasis infection"}
{"pert_id":"BRD-K30634073","pert_iname":"levallorphan","canonical_smiles":"Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC=C)c2c1","inchi_key":"OZYUPQUCAUTOBP-QXAKKESOSA-N","target":"OPRM1","MOA":"Opioid antagonist","NameAliasMer":"levallorphan","mergeMOA":"Opioid antagonist","t_gn_sym":"OPRM1","mergeTargets":"OPRM1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K71106091","pert_iname":"fludarabine-phosphate","canonical_smiles":"Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O","inchi_key":"GIUYCYHIANZCFB-FJFJXFQQSA-N","target":"POLA1; RRM1","MOA":"Purine antagonist; DNA synthesis inhibitor; DNA repair enzyme inhibitor","NameAliasMer":"fludarabine-phosphate","mergeMOA":"Purine antagonist; DNA synthesis inhibitor; DNA repair enzyme inhibitor","mergeTargets":"POLA1; RRM1","Ntar":2,"isLAD":false,"Target_pathway":"Activation of the pre-replicative complex; Cell Cycle; Cell Cycle, Mitotic; Chromosome Maintenance; DNA Replication; DNA Replication Pre-Initiation; DNA replication initiation; DNA strand elongation; Defective pyroptosis; Disease; Diseases of programmed cell death; E2F mediated regulation of DNA replication; Extension of Telomeres; G1/S Transition; G1/S-Specific Transcription; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Interconversion of nucleotide di- and triphosphates; Lagging Strand Synthesis; Leading Strand Synthesis; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition; Polymerase switching; Polymerase switching on the C-strand of the telomere; Processive synthesis on the lagging strand; Removal of the Flap Intermediate; S Phase; Synthesis of DNA; Telomere C-strand (Lagging Strand) Synthesis; Telomere C-strand synthesis initiation; Telomere Maintenance"}
{"pert_id":"BRD-K49350383","pert_iname":"thioguanine","canonical_smiles":"Nc1nc2nc[nH]c2c(=S)[nH]1","inchi_key":"WYWHKKSPHMUBEB-UHFFFAOYSA-N","target":"IMPDH1; IMPDH2","MOA":"Purine antagonist","NameAliasMer":"thioguanine","mergeMOA":"Purine antagonist","mergeTargets":"IMPDH1; IMPDH2","Ntar":2,"isLAD":false,"Target_pathway":"Disease; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of nucleotides; Neutrophil degranulation; Nucleobase biosynthesis; Potential therapeutics for SARS; Purine ribonucleoside monophosphate biosynthesis; SARS-CoV Infections"}
{"pert_id":"BRD-K13078532","pert_iname":"hydrochlorothiazide","canonical_smiles":"NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl","inchi_key":"JZUFKLXOESDKRF-UHFFFAOYSA-N","target":"SLC12A3","MOA":"Thiazide diuretic","is_touchstone":0,"pubchem_cid":"3639","chembl_id":"CHEMBL435","molregno":2045,"PubChem_ID":3639,"DrugBank_ID":"DB00999","pref_name":"HYDROCHLOROTHIAZIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1959,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-thiazide","usan_stem_definition":"diuretics (thiazide derivatives)","indication_class":"Diuretic","withdrawn_flag":0,"mechanism_of_action":"Thiazide-sensitive sodium-chloride cotransporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"hydrochlorothiazide","mergeMOA":"Thiazide diuretic; Thiazide-sensitive sodium-chloride cotransporter inhibitor","t_gn_sym":"CA1; CA4; KCNMA1; SLC12A3","mergeTargets":"SLC12A3; CA1; CA4; KCNMA1","Ntar":4,"isLAD":false,"Target_pathway":"Acetylcholine inhibits contraction of outer hair cells; Ca2+ activated K+ channels; Cation-coupled Chloride cotransporters; Cytokine Signaling in Immune system; Defective SLC12A3 causes Gitelman syndrome (GS); Disease; Disorders of transmembrane transporters; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Hemostasis; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; Neuronal System; Nitric oxide stimulates guanylate cyclase; O2/CO2 exchange in erythrocytes; Platelet homeostasis; Potassium Channels; Reversible hydration of carbon dioxide; SLC transporter disorders; SLC-mediated transmembrane transport; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Signaling by Interleukins; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; cGMP effects"}
{"pert_id":"BRD-A95869247","pert_iname":"indapamide","canonical_smiles":"CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O","inchi_key":"NDDAHWYSQHTHNT-UHFFFAOYSA-N","target":"KCNQ1; SLC12A3","MOA":"Thiazide diuretic","is_touchstone":1,"pubchem_cid":"3702","chembl_id":"CHEMBL406","molregno":619,"PubChem_ID":3702,"DrugBank_ID":"DB00808","pref_name":"INDAPAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1983,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1979,"availability_type":1,"usan_stem":"-pamide","usan_stem_definition":"diuretics (sulfamoylbenzoic acid derivatives)","indication_class":"Antihypertensive; Diuretic","withdrawn_flag":0,"mechanism_of_action":"Thiazide-sensitive sodium-chloride cotransporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"indapamide","MOAclue":"Thiazide diuretic","mergeMOA":"Thiazide diuretic; Thiazide-sensitive sodium-chloride cotransporter inhibitor","t_gn_sym":"CA7; KCNE1; KCNQ1; SLC12A3","mergeTargets":"KCNQ1; SLC12A3; CA7; KCNE1","Ntar":4,"isLAD":false,"Target_pathway":"Cardiac conduction; Cation-coupled Chloride cotransporters; Defective SLC12A3 causes Gitelman syndrome (GS); Disease; Disorders of transmembrane transporters; Metabolism; Muscle contraction; Neuronal System; Phase 2 - plateau phase; Phase 3 - rapid repolarisation; Potassium Channels; Reversible hydration of carbon dioxide; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Voltage gated Potassium channels"}
{"pert_id":"BRD-A59303141","pert_iname":"quinethazone","canonical_smiles":"CCC1NC(=O)c2cc(c(Cl)cc2N1)S(N)(=O)=O","inchi_key":"AGMMTXLNIQSRCG-UHFFFAOYSA-N","target":"SLC12A3","MOA":"Thiazide diuretic","is_touchstone":1,"pubchem_cid":"6307","chembl_id":"CHEMBL1532","molregno":428791,"PubChem_ID":6307,"DrugBank_ID":"DB01325","pref_name":"QUINETHAZONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1963,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"withdrawn_flag":0,"mechanism_of_action":"Thiazide-sensitive sodium-chloride cotransporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"quinethazone","MOAclue":"Thiazide diuretic","mergeMOA":"Thiazide diuretic; Thiazide-sensitive sodium-chloride cotransporter inhibitor","t_gn_sym":"CA1; SLC12A1; SLC12A2; SLC12A3","mergeTargets":"SLC12A3; CA1; SLC12A1; SLC12A2","Ntar":4,"isLAD":false,"Target_pathway":"Cation-coupled Chloride cotransporters; Cytokine Signaling in Immune system; Defective SLC12A1 causes Bartter syndrome 1 (BS1); Defective SLC12A3 causes Gitelman syndrome (GS); Disease; Disorders of transmembrane transporters; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; O2/CO2 exchange in erythrocytes; Reversible hydration of carbon dioxide; SLC transporter disorders; SLC-mediated transmembrane transport; Signaling by Interleukins; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K43806473","pert_iname":"camostat-mesilate","canonical_smiles":"CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1","inchi_key":"XASIMHXSUQUHLV-UHFFFAOYSA-N","target":"PRSS1","MOA":"Trypsin inhibitor; Protease inhibitor; Peptidase inhibitor","NameAliasMer":"camostat-mesilate","mergeMOA":"Trypsin inhibitor; Protease inhibitor; Peptidase inhibitor","mergeTargets":"PRSS1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Cobalamin (Cbl, vitamin B12) transport and metabolism; Degradation of the extracellular matrix; Extracellular matrix organization; Metabolism; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors"}
{"pert_id":"BRD-K23363278","pert_iname":"CYT-997","canonical_smiles":"CCC[C@H](Nc1nc(ncc1C)-c1ccc(NC(=O)NCC)c(OC)c1)c1cccnc1","inchi_key":"MTJHLONVHHPNSI-IBGZPJMESA-N","target":"TUBB","MOA":"Tubulin inhibitor","NameAliasMer":"CYT-997","mergeMOA":"Tubulin inhibitor","mergeTargets":"TUBB","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Disease; G2/M Transition; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic G2-G2/M phases; Mitotic Prometaphase; Neutrophil degranulation; Organelle biogenesis and maintenance; Potential therapeutics for SARS; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; SARS-CoV Infections"}
{"pert_id":"BRD-K42125900","pert_iname":"docetaxel","canonical_smiles":"CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C","inchi_key":"ZDZOTLJHXYCWBA-AWAZFWMNSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"73707494","NameAliasMer":"docetaxel","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"ABCB1; ABCG2; BCL2; GHRHR; KIF1A; KIF1B; KIF1C; KLK3; MAP2; MAP4; MAPT; NDC80; NR1I2; TUBA1A; TUBA1B; TUBA1C; TUBB; TUBB1; TYMP","mergeTargets":"TUBB; ABCB1; ABCG2; BCL2; GHRHR; KIF1A; KIF1B; KIF1C; KLK3; MAP2; MAP4; MAPT; NDC80; NR1I2; TUBA1A; TUBA1B; TUBA1C; TUBB1; TYMP","Ntar":19,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of AMPK downstream of NMDARs; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of NMDA receptors and postsynaptic events; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; COPI-dependent Golgi-to-ER retrograde traffic; Carboxyterminal post-translational modifications of tubulin; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Class B/2 (Secretin family receptors); Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytokine Signaling in Immune system; Disease; EML4 and NUDC in mitotic spindle formation; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Factors involved in megakaryocyte development and platelet production; Formation of tubulin folding intermediates by CCT/TriC; G alpha (s) signalling events; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucagon-type ligand receptors; Golgi-to-ER retrograde transport; Heme biosynthesis; Heme degradation; Hemostasis; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intrinsic Pathway for Apoptosis; Iron uptake and transport; Kinesins; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Membrane Trafficking; Metabolism; Metabolism of nucleotides; Metabolism of porphyrins; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Nuclear Receptor transcription pathway; Nucleobase catabolism; Nucleotide salvage; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Post NMDA receptor activation events; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Programmed Cell Death; Protein folding; Pyrimidine catabolism; Pyrimidine salvage; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases activate PKNs; RHOH GTPase cycle; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PLK1 Activity at G2/M Transition; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sealing of the nuclear envelope (NE) by ESCRT-III; Separation of Sister Chromatids; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The NLRP1 inflammasome; Transmission across Chemical Synapses; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K63265447","pert_iname":"docetaxel","canonical_smiles":"CC(=O)O[C@]12CO[C@@H]2C[C@H](O)[C@]3(C)[C@@H]1[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C","inchi_key":"ZDZOTLJHXYCWBA-VJAAGMARSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"73707494","NameAliasMer":"docetaxel","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"ABCB1; ABCG2; BCL2; GHRHR; KIF1A; KIF1B; KIF1C; KLK3; MAP2; MAP4; MAPT; NDC80; NR1I2; TUBA1A; TUBA1B; TUBA1C; TUBB; TUBB1; TYMP","mergeTargets":"TUBB; ABCB1; ABCG2; BCL2; GHRHR; KIF1A; KIF1B; KIF1C; KLK3; MAP2; MAP4; MAPT; NDC80; NR1I2; TUBA1A; TUBA1B; TUBA1C; TUBB1; TYMP","Ntar":19,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of AMPK downstream of NMDARs; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of NMDA receptors and postsynaptic events; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; COPI-dependent Golgi-to-ER retrograde traffic; Carboxyterminal post-translational modifications of tubulin; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Class B/2 (Secretin family receptors); Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytokine Signaling in Immune system; Disease; EML4 and NUDC in mitotic spindle formation; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Factors involved in megakaryocyte development and platelet production; Formation of tubulin folding intermediates by CCT/TriC; G alpha (s) signalling events; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucagon-type ligand receptors; Golgi-to-ER retrograde transport; Heme biosynthesis; Heme degradation; Hemostasis; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intrinsic Pathway for Apoptosis; Iron uptake and transport; Kinesins; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Membrane Trafficking; Metabolism; Metabolism of nucleotides; Metabolism of porphyrins; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Nuclear Receptor transcription pathway; Nucleobase catabolism; Nucleotide salvage; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Post NMDA receptor activation events; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Programmed Cell Death; Protein folding; Pyrimidine catabolism; Pyrimidine salvage; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases activate PKNs; RHOH GTPase cycle; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PLK1 Activity at G2/M Transition; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sealing of the nuclear envelope (NE) by ESCRT-III; Separation of Sister Chromatids; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The NLRP1 inflammasome; Transmission across Chemical Synapses; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-A05821830","pert_iname":"docetaxel","canonical_smiles":"CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)C2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C","inchi_key":"ZDZOTLJHXYCWBA-JXHJHTFNSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"73707494","NameAliasMer":"docetaxel","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"ABCB1; ABCG2; BCL2; GHRHR; KIF1A; KIF1B; KIF1C; KLK3; MAP2; MAP4; MAPT; NDC80; NR1I2; TUBA1A; TUBA1B; TUBA1C; TUBB; TUBB1; TYMP","mergeTargets":"TUBB; ABCB1; ABCG2; BCL2; GHRHR; KIF1A; KIF1B; KIF1C; KLK3; MAP2; MAP4; MAPT; NDC80; NR1I2; TUBA1A; TUBA1B; TUBA1C; TUBB1; TYMP","Ntar":19,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of AMPK downstream of NMDARs; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of NMDA receptors and postsynaptic events; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; COPI-dependent Golgi-to-ER retrograde traffic; Carboxyterminal post-translational modifications of tubulin; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Class B/2 (Secretin family receptors); Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytokine Signaling in Immune system; Disease; EML4 and NUDC in mitotic spindle formation; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Factors involved in megakaryocyte development and platelet production; Formation of tubulin folding intermediates by CCT/TriC; G alpha (s) signalling events; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucagon-type ligand receptors; Golgi-to-ER retrograde transport; Heme biosynthesis; Heme degradation; Hemostasis; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intrinsic Pathway for Apoptosis; Iron uptake and transport; Kinesins; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Membrane Trafficking; Metabolism; Metabolism of nucleotides; Metabolism of porphyrins; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Nuclear Receptor transcription pathway; Nucleobase catabolism; Nucleotide salvage; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Post NMDA receptor activation events; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Programmed Cell Death; Protein folding; Pyrimidine catabolism; Pyrimidine salvage; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases activate PKNs; RHOH GTPase cycle; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PLK1 Activity at G2/M Transition; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sealing of the nuclear envelope (NE) by ESCRT-III; Separation of Sister Chromatids; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The NLRP1 inflammasome; Transmission across Chemical Synapses; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K30618791","pert_iname":"docetaxel","canonical_smiles":"CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@]1(C)[C@H]2[C@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C","inchi_key":"ZDZOTLJHXYCWBA-FNKMKNBQSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"73707494","NameAliasMer":"docetaxel","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"ABCB1; ABCG2; BCL2; GHRHR; KIF1A; KIF1B; KIF1C; KLK3; MAP2; MAP4; MAPT; NDC80; NR1I2; TUBA1A; TUBA1B; TUBA1C; TUBB; TUBB1; TYMP","mergeTargets":"TUBB; ABCB1; ABCG2; BCL2; GHRHR; KIF1A; KIF1B; KIF1C; KLK3; MAP2; MAP4; MAPT; NDC80; NR1I2; TUBA1A; TUBA1B; TUBA1C; TUBB1; TYMP","Ntar":19,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of AMPK downstream of NMDARs; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of NMDA receptors and postsynaptic events; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; COPI-dependent Golgi-to-ER retrograde traffic; Carboxyterminal post-translational modifications of tubulin; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Class B/2 (Secretin family receptors); Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytokine Signaling in Immune system; Disease; EML4 and NUDC in mitotic spindle formation; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Factors involved in megakaryocyte development and platelet production; Formation of tubulin folding intermediates by CCT/TriC; G alpha (s) signalling events; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucagon-type ligand receptors; Golgi-to-ER retrograde transport; Heme biosynthesis; Heme degradation; Hemostasis; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intrinsic Pathway for Apoptosis; Iron uptake and transport; Kinesins; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Membrane Trafficking; Metabolism; Metabolism of nucleotides; Metabolism of porphyrins; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Nuclear Receptor transcription pathway; Nucleobase catabolism; Nucleotide salvage; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Post NMDA receptor activation events; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Programmed Cell Death; Protein folding; Pyrimidine catabolism; Pyrimidine salvage; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases activate PKNs; RHOH GTPase cycle; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PLK1 Activity at G2/M Transition; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sealing of the nuclear envelope (NE) by ESCRT-III; Separation of Sister Chromatids; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The NLRP1 inflammasome; Transmission across Chemical Synapses; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K68164687","pert_iname":"epothilone-b","canonical_smiles":"C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@@H](OC(=O)C[C@@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(C)=Cc1csc(C)n1","inchi_key":"QXRSDHAAWVKZLJ-AXCXJGFASA-N","target":"TUBB","MOA":"Tubulin inhibitor; Microtubule stimulant; Microtubule stabilizing agent","NameAliasMer":"epothilone-b","mergeMOA":"Tubulin inhibitor; Microtubule stimulant; Microtubule stabilizing agent","mergeTargets":"TUBB","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Disease; G2/M Transition; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic G2-G2/M phases; Mitotic Prometaphase; Neutrophil degranulation; Organelle biogenesis and maintenance; Potential therapeutics for SARS; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; SARS-CoV Infections"}
{"pert_id":"BRD-K51318897","pert_iname":"fenbendazole","canonical_smiles":"COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1","inchi_key":"HDDSHPAODJUKPD-UHFFFAOYSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":1,"pubchem_cid":"3334","chembl_id":"CHEMBL37161","molregno":51961,"PubChem_ID":3334,"DrugBank_ID":"DB11410","pref_name":"FENBENDAZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"usan_stem":"-bendazole","usan_stem_definition":"anthelmintics (tibendazole type)","indication_class":"Anthelmintic","withdrawn_flag":0,"NameAliasMer":"fenbendazole","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"CYP2D6; CYP2J2; CYP3A4; TUBB","mergeTargets":"TUBB; CYP2D6; CYP2J2; CYP3A4","Ntar":4,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Aflatoxin activation and detoxification; Anchoring of the basal body to the plasma membrane; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Cytochrome P450 - arranged by substrate type; Disease; Fatty acid metabolism; Fatty acids; G2/M Transition; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism; Metabolism of lipids; Miscellaneous substrates; Mitotic G2-G2/M phases; Mitotic Prometaphase; Neutrophil degranulation; Organelle biogenesis and maintenance; Phase I - Functionalization of compounds; Potential therapeutics for SARS; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; SARS-CoV Infections; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K86003836","pert_iname":"flubendazole","canonical_smiles":"COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccc(F)cc1","inchi_key":"CPEUVMUXAHMANV-UHFFFAOYSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":1,"pubchem_cid":"35802","chembl_id":"CHEMBL1454946","molregno":878830,"PubChem_ID":35802,"DrugBank_ID":"DB08974","pref_name":"FLUBENDAZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"usan_stem":"-bendazole","usan_stem_definition":"anthelmintics (tibendazole type)","indication_class":"Antiprotozoal","withdrawn_flag":0,"NameAliasMer":"flubendazole","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"TUBB","mergeTargets":"TUBB","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Disease; G2/M Transition; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic G2-G2/M phases; Mitotic Prometaphase; Neutrophil degranulation; Organelle biogenesis and maintenance; Potential therapeutics for SARS; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; SARS-CoV Infections"}
{"pert_id":"BRD-K91301684","pert_iname":"noscapine","canonical_smiles":"COc1ccc2[C@@H](OC(=O)c2c1OC)[C@@H]1N(C)CCc2cc3OCOc3c(OC)c12","inchi_key":"AKNNEGZIBPJZJG-QZTJIDSGSA-N","target":"SIGMAR1","MOA":"Tubulin inhibitor; Bradykinin receptor antagonist","is_touchstone":1,"pubchem_cid":"12310313","NameAliasMer":"noscapine","MOAclue":"Bradykinin receptor antagonist; Tubulin inhibitor","mergeMOA":"Tubulin inhibitor; Bradykinin receptor antagonist","t_gn_sym":"BDKRB2; SIGMAR1","mergeTargets":"SIGMAR1; BDKRB2","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Peptide ligand-binding receptors; Potential therapeutics for SARS; SARS-CoV Infections; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K66043364","pert_iname":"noscapine","canonical_smiles":"COc1ccc2[C@@H](OC(=O)c2c1OC)[C@H]1N(C)CCc2cc3OCOc3c(OC)c12","inchi_key":"AKNNEGZIBPJZJG-ZENAZSQFSA-N","target":"SIGMAR1","MOA":"Tubulin inhibitor; Bradykinin receptor antagonist","is_touchstone":1,"pubchem_cid":"12310313","NameAliasMer":"noscapine","MOAclue":"Bradykinin receptor antagonist; Tubulin inhibitor","mergeMOA":"Tubulin inhibitor; Bradykinin receptor antagonist","t_gn_sym":"BDKRB2; SIGMAR1","mergeTargets":"SIGMAR1; BDKRB2","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Peptide ligand-binding receptors; Potential therapeutics for SARS; SARS-CoV Infections; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K89237706","pert_iname":"noscapine","canonical_smiles":"COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34","inchi_key":"AKNNEGZIBPJZJG-QNSVNVJESA-N","target":"SIGMAR1","MOA":"Tubulin inhibitor; Bradykinin receptor antagonist","is_touchstone":1,"pubchem_cid":"12310313","NameAliasMer":"noscapine","MOAclue":"Bradykinin receptor antagonist; Tubulin inhibitor","mergeMOA":"Tubulin inhibitor; Bradykinin receptor antagonist","t_gn_sym":"BDKRB2; SIGMAR1","mergeTargets":"SIGMAR1; BDKRB2","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Peptide ligand-binding receptors; Potential therapeutics for SARS; SARS-CoV Infections; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A51393488","pert_iname":"noscapine","canonical_smiles":"COc1ccc2[C@H](OC(=O)c2c1OC)C1N(C)CCc2cc3OCOc3c(OC)c12","inchi_key":"AKNNEGZIBPJZJG-ZVAWYAOSSA-N","target":"SIGMAR1","MOA":"Tubulin inhibitor; Bradykinin receptor antagonist","is_touchstone":1,"pubchem_cid":"12310313","NameAliasMer":"noscapine","MOAclue":"Bradykinin receptor antagonist; Tubulin inhibitor","mergeMOA":"Tubulin inhibitor; Bradykinin receptor antagonist","t_gn_sym":"BDKRB2; SIGMAR1","mergeTargets":"SIGMAR1; BDKRB2","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Peptide ligand-binding receptors; Potential therapeutics for SARS; SARS-CoV Infections; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K52075715","pert_iname":"oxibendazole","canonical_smiles":"CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1","inchi_key":"RAOCRURYZCVHMG-UHFFFAOYSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":1,"pubchem_cid":"4622","chembl_id":"CHEMBL1087630","molregno":612457,"PubChem_ID":4622,"DrugBank_ID":"DB04910","pref_name":"OXIBENDAZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1973,"usan_stem":"-bendazole","usan_stem_definition":"anthelmintics (tibendazole type)","indication_class":"Anthelmintic","withdrawn_flag":0,"NameAliasMer":"oxibendazole","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"TUBB; TUBB4B","mergeTargets":"TUBB; TUBB4B","Ntar":2,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Carboxyterminal post-translational modifications of tubulin; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Disease; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; SARS-CoV Infections; Sealing of the nuclear envelope (NE) by ESCRT-III"}
{"pert_id":"BRD-K86858124","pert_iname":"paclitaxel","canonical_smiles":"CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@H]3[C@@]4(CO[C@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1","inchi_key":"RCINICONZNJXQF-XINRTLPHSA-N","target":"TUBB; NR1I2","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"4666","NameAliasMer":"paclitaxel","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"ABCB1; BCL2; CYP2C8; KIF11; KIF1A; KIF1B; KIF1C; KIF5B; MAP2; MAP4; MAPT; NDC80; NR1I2; NUF2; TLR4; TUBB; TUBB1","mergeTargets":"TUBB; NR1I2; ABCB1; BCL2; CYP2C8; KIF11; KIF1A; KIF1B; KIF1C; KIF5B; MAP2; MAP4; MAPT; NDC80; NUF2; TLR4; TUBB1","Ntar":17,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of AMPK downstream of NMDARs; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Antigen processing-Cross presentation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Arachidonic acid metabolism; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPI-dependent Golgi-to-ER retrograde traffic; CYP2E1 reactions; Carboxyterminal post-translational modifications of tubulin; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Class I MHC mediated antigen processing & presentation; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; EML4 and NUDC in mitotic spindle formation; ER-Phagosome pathway; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Golgi-to-ER retrograde transport; Heme signaling; Hemostasis; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Inflammasomes; Innate Immune System; Insulin processing; Interleukin-4 and Interleukin-13 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intrinsic Pathway for Apoptosis; Kinesins; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MHC class II antigen presentation; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Nuclear Receptor transcription pathway; Nuclear events stimulated by ALK signaling in cancer; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Peptide hormone metabolism; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Programmed Cell Death; Protein folding; RHO GTPase Effectors; RHO GTPases Activate Formins; RHO GTPases activate KTN1; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Regulation of TLR by endogenous ligand; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sealing of the nuclear envelope (NE) by ESCRT-III; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; The NLRP1 inflammasome; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transmission across Chemical Synapses; Transport of small molecules; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-A63610676","pert_iname":"paclitaxel","canonical_smiles":"CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1","inchi_key":"RCINICONZNJXQF-WLUSQHPBSA-N","target":"TUBB; NR1I2","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"4666","NameAliasMer":"paclitaxel","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"ABCB1; BCL2; CYP2C8; KIF11; KIF1A; KIF1B; KIF1C; KIF5B; MAP2; MAP4; MAPT; NDC80; NR1I2; NUF2; TLR4; TUBB; TUBB1","mergeTargets":"TUBB; NR1I2; ABCB1; BCL2; CYP2C8; KIF11; KIF1A; KIF1B; KIF1C; KIF5B; MAP2; MAP4; MAPT; NDC80; NUF2; TLR4; TUBB1","Ntar":17,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of AMPK downstream of NMDARs; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Antigen processing-Cross presentation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Arachidonic acid metabolism; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPI-dependent Golgi-to-ER retrograde traffic; CYP2E1 reactions; Carboxyterminal post-translational modifications of tubulin; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Class I MHC mediated antigen processing & presentation; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; EML4 and NUDC in mitotic spindle formation; ER-Phagosome pathway; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Golgi-to-ER retrograde transport; Heme signaling; Hemostasis; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Inflammasomes; Innate Immune System; Insulin processing; Interleukin-4 and Interleukin-13 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intrinsic Pathway for Apoptosis; Kinesins; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MHC class II antigen presentation; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Nuclear Receptor transcription pathway; Nuclear events stimulated by ALK signaling in cancer; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Peptide hormone metabolism; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Programmed Cell Death; Protein folding; RHO GTPase Effectors; RHO GTPases Activate Formins; RHO GTPases activate KTN1; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Regulation of TLR by endogenous ligand; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sealing of the nuclear envelope (NE) by ESCRT-III; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; The NLRP1 inflammasome; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transmission across Chemical Synapses; Transport of small molecules; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-A28746609","pert_iname":"paclitaxel","canonical_smiles":"CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1","inchi_key":"RCINICONZNJXQF-VAZQATRQSA-N","target":"TUBB; NR1I2","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"4666","NameAliasMer":"paclitaxel","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"ABCB1; BCL2; CYP2C8; KIF11; KIF1A; KIF1B; KIF1C; KIF5B; MAP2; MAP4; MAPT; NDC80; NR1I2; NUF2; TLR4; TUBB; TUBB1","mergeTargets":"TUBB; NR1I2; ABCB1; BCL2; CYP2C8; KIF11; KIF1A; KIF1B; KIF1C; KIF5B; MAP2; MAP4; MAPT; NDC80; NUF2; TLR4; TUBB1","Ntar":17,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of AMPK downstream of NMDARs; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Antigen processing-Cross presentation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Arachidonic acid metabolism; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPI-dependent Golgi-to-ER retrograde traffic; CYP2E1 reactions; Carboxyterminal post-translational modifications of tubulin; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Class I MHC mediated antigen processing & presentation; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; EML4 and NUDC in mitotic spindle formation; ER-Phagosome pathway; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Golgi-to-ER retrograde transport; Heme signaling; Hemostasis; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Inflammasomes; Innate Immune System; Insulin processing; Interleukin-4 and Interleukin-13 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intrinsic Pathway for Apoptosis; Kinesins; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MHC class II antigen presentation; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Nuclear Receptor transcription pathway; Nuclear events stimulated by ALK signaling in cancer; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Peptide hormone metabolism; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Programmed Cell Death; Protein folding; RHO GTPase Effectors; RHO GTPases Activate Formins; RHO GTPases activate KTN1; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Regulation of TLR by endogenous ligand; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sealing of the nuclear envelope (NE) by ESCRT-III; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; The NLRP1 inflammasome; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transmission across Chemical Synapses; Transport of small molecules; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-A23723433","pert_iname":"paclitaxel","canonical_smiles":"CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)c3ccccc3)C4C5(COC5CC(O)C4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)C(O)C(NC(=O)c6ccccc6)c7ccccc7","inchi_key":"RCINICONZNJXQF-UHFFFAOYSA-N","target":"TUBB; NR1I2","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"4666","NameAliasMer":"paclitaxel","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"ABCB1; BCL2; CYP2C8; KIF11; KIF1A; KIF1B; KIF1C; KIF5B; MAP2; MAP4; MAPT; NDC80; NR1I2; NUF2; TLR4; TUBB; TUBB1","mergeTargets":"TUBB; NR1I2; ABCB1; BCL2; CYP2C8; KIF11; KIF1A; KIF1B; KIF1C; KIF5B; MAP2; MAP4; MAPT; NDC80; NUF2; TLR4; TUBB1","Ntar":17,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of AMPK downstream of NMDARs; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Antigen processing-Cross presentation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Arachidonic acid metabolism; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPI-dependent Golgi-to-ER retrograde traffic; CYP2E1 reactions; Carboxyterminal post-translational modifications of tubulin; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Class I MHC mediated antigen processing & presentation; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; EML4 and NUDC in mitotic spindle formation; ER-Phagosome pathway; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Golgi-to-ER retrograde transport; Heme signaling; Hemostasis; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Inflammasomes; Innate Immune System; Insulin processing; Interleukin-4 and Interleukin-13 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intrinsic Pathway for Apoptosis; Kinesins; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MHC class II antigen presentation; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Nuclear Receptor transcription pathway; Nuclear events stimulated by ALK signaling in cancer; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Peptide hormone metabolism; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Programmed Cell Death; Protein folding; RHO GTPase Effectors; RHO GTPases Activate Formins; RHO GTPases activate KTN1; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Regulation of TLR by endogenous ligand; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sealing of the nuclear envelope (NE) by ESCRT-III; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; The NLRP1 inflammasome; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transmission across Chemical Synapses; Transport of small molecules; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K02407574","pert_iname":"parbendazole","canonical_smiles":"CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1","inchi_key":"YRWLZFXJFBZBEY-UHFFFAOYSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":1,"pubchem_cid":"26596","chembl_id":"CHEMBL528271","molregno":524882,"PubChem_ID":26596,"pref_name":"PARBENDAZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1968,"usan_stem":"-bendazole","usan_stem_definition":"anthelmintics (tibendazole type)","indication_class":"Anthelmintic","withdrawn_flag":0,"NameAliasMer":"parbendazole","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"TUBB","mergeTargets":"TUBB","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Disease; G2/M Transition; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic G2-G2/M phases; Mitotic Prometaphase; Neutrophil degranulation; Organelle biogenesis and maintenance; Potential therapeutics for SARS; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; SARS-CoV Infections"}
{"pert_id":"BRD-K01188359","pert_iname":"vinblastine","canonical_smiles":"CC[C@]1(O)C[C@@H]2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC","inchi_key":"JXLYSJRDGCGARV-CFWMRBGOSA-N","target":"TUBB","MOA":"Tubulin inhibitor; Microtubule inhibitor","is_touchstone":0,"pubchem_cid":"5667","NameAliasMer":"vinblastine","MOAclue":"Microtubule inhibitor; Tubulin inhibitor","mergeMOA":"Tubulin inhibitor; Microtubule inhibitor","t_gn_sym":"ABCB1; ABCB4; ABCC2; JUN; STMN4; TUBA1A; TUBB; TUBD1; TUBE1; TUBG1","mergeTargets":"TUBB; ABCB1; ABCB4; ABCC2; JUN; STMN4; TUBA1A; TUBD1; TUBE1; TUBG1","Ntar":10,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of the AP-1 family of transcription factors; Anchoring of the basal body to the plasma membrane; Carboxyterminal post-translational modifications of tubulin; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytokine Signaling in Immune system; Defective ABCB4 causes PFIC3, ICP3 and GBD1; Defective ABCC2 causes DJS; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Developmental Biology; Disease; Diseases of programmed cell death; Disorders of transmembrane transporters; ESR-mediated signaling; Estrogen-dependent gene expression; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Heme degradation; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; Intracellular signaling by second messengers; Killing mechanisms; Leishmania infection; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK6/MAPK4 signaling; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neurodegenerative Diseases; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; Sealing of the nuclear envelope (NE) by ESCRT-III; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by NOTCH; Signaling by Nuclear Receptors; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transport of small molecules; WNT5:FZD7-mediated leishmania damping"}
{"pert_id":"BRD-K12515392","pert_iname":"vinblastine","canonical_smiles":"CC[C@]1(O)C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC","inchi_key":"JXLYSJRDGCGARV-XQKSVPLYSA-N","target":"TUBB","MOA":"Tubulin inhibitor; Microtubule inhibitor","is_touchstone":0,"pubchem_cid":"5667","NameAliasMer":"vinblastine","MOAclue":"Microtubule inhibitor; Tubulin inhibitor","mergeMOA":"Tubulin inhibitor; Microtubule inhibitor","t_gn_sym":"ABCB1; ABCB4; ABCC2; JUN; STMN4; TUBA1A; TUBB; TUBD1; TUBE1; TUBG1","mergeTargets":"TUBB; ABCB1; ABCB4; ABCC2; JUN; STMN4; TUBA1A; TUBD1; TUBE1; TUBG1","Ntar":10,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of the AP-1 family of transcription factors; Anchoring of the basal body to the plasma membrane; Carboxyterminal post-translational modifications of tubulin; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytokine Signaling in Immune system; Defective ABCB4 causes PFIC3, ICP3 and GBD1; Defective ABCC2 causes DJS; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Developmental Biology; Disease; Diseases of programmed cell death; Disorders of transmembrane transporters; ESR-mediated signaling; Estrogen-dependent gene expression; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Heme degradation; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; Intracellular signaling by second messengers; Killing mechanisms; Leishmania infection; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK6/MAPK4 signaling; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neurodegenerative Diseases; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; Sealing of the nuclear envelope (NE) by ESCRT-III; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by NOTCH; Signaling by Nuclear Receptors; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transport of small molecules; WNT5:FZD7-mediated leishmania damping"}
{"pert_id":"BRD-A55594068","pert_iname":"vinblastine","canonical_smiles":"CC[C@]1(O)CC2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC","inchi_key":"JXLYSJRDGCGARV-CUGARIAGSA-N","target":"TUBB","MOA":"Tubulin inhibitor; Microtubule inhibitor","is_touchstone":0,"pubchem_cid":"5667","NameAliasMer":"vinblastine","MOAclue":"Microtubule inhibitor; Tubulin inhibitor","mergeMOA":"Tubulin inhibitor; Microtubule inhibitor","t_gn_sym":"ABCB1; ABCB4; ABCC2; JUN; STMN4; TUBA1A; TUBB; TUBD1; TUBE1; TUBG1","mergeTargets":"TUBB; ABCB1; ABCB4; ABCC2; JUN; STMN4; TUBA1A; TUBD1; TUBE1; TUBG1","Ntar":10,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of the AP-1 family of transcription factors; Anchoring of the basal body to the plasma membrane; Carboxyterminal post-translational modifications of tubulin; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytokine Signaling in Immune system; Defective ABCB4 causes PFIC3, ICP3 and GBD1; Defective ABCC2 causes DJS; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Developmental Biology; Disease; Diseases of programmed cell death; Disorders of transmembrane transporters; ESR-mediated signaling; Estrogen-dependent gene expression; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Heme degradation; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; Intracellular signaling by second messengers; Killing mechanisms; Leishmania infection; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK6/MAPK4 signaling; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neurodegenerative Diseases; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; Sealing of the nuclear envelope (NE) by ESCRT-III; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by NOTCH; Signaling by Nuclear Receptors; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transport of small molecules; WNT5:FZD7-mediated leishmania damping"}
{"pert_id":"BRD-A85648045","pert_iname":"vinblastine","canonical_smiles":"CCC1(O)CC2CN(C1)CCc1c([nH]c3ccccc13)C(C2)(C(=O)OC)c1cc2c(cc1OC)N(C)C1C22CCN3CC=CC(CC)(C23)C(OC(C)=O)C1(O)C(=O)OC","inchi_key":"JXLYSJRDGCGARV-UHFFFAOYSA-N","target":"TUBB","MOA":"Tubulin inhibitor; Microtubule inhibitor","is_touchstone":0,"pubchem_cid":"5667","NameAliasMer":"vinblastine","MOAclue":"Microtubule inhibitor; Tubulin inhibitor","mergeMOA":"Tubulin inhibitor; Microtubule inhibitor","t_gn_sym":"ABCB1; ABCB4; ABCC2; JUN; STMN4; TUBA1A; TUBB; TUBD1; TUBE1; TUBG1","mergeTargets":"TUBB; ABCB1; ABCB4; ABCC2; JUN; STMN4; TUBA1A; TUBD1; TUBE1; TUBG1","Ntar":10,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of the AP-1 family of transcription factors; Anchoring of the basal body to the plasma membrane; Carboxyterminal post-translational modifications of tubulin; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytokine Signaling in Immune system; Defective ABCB4 causes PFIC3, ICP3 and GBD1; Defective ABCC2 causes DJS; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Developmental Biology; Disease; Diseases of programmed cell death; Disorders of transmembrane transporters; ESR-mediated signaling; Estrogen-dependent gene expression; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Heme degradation; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; Intracellular signaling by second messengers; Killing mechanisms; Leishmania infection; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK6/MAPK4 signaling; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neurodegenerative Diseases; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; Sealing of the nuclear envelope (NE) by ESCRT-III; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by NOTCH; Signaling by Nuclear Receptors; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transport of small molecules; WNT5:FZD7-mediated leishmania damping"}
{"pert_id":"BRD-A22783572","pert_iname":"vinblastine","canonical_smiles":"CCC1(O)CC2CN(C1)CCc3c([nH]c4ccccc34)C(C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7C86CCN9CC=CC(CC)(C98)C(C(=O)OC)C7(O)C(=O)OC","inchi_key":"SLIRURSWQCRWFG-UHFFFAOYSA-N","target":"TUBB","MOA":"Tubulin inhibitor; Microtubule inhibitor","is_touchstone":0,"pubchem_cid":"5667","NameAliasMer":"vinblastine","MOAclue":"Microtubule inhibitor; Tubulin inhibitor","mergeMOA":"Tubulin inhibitor; Microtubule inhibitor","t_gn_sym":"ABCB1; ABCB4; ABCC2; JUN; STMN4; TUBA1A; TUBB; TUBD1; TUBE1; TUBG1","mergeTargets":"TUBB; ABCB1; ABCB4; ABCC2; JUN; STMN4; TUBA1A; TUBD1; TUBE1; TUBG1","Ntar":10,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of the AP-1 family of transcription factors; Anchoring of the basal body to the plasma membrane; Carboxyterminal post-translational modifications of tubulin; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytokine Signaling in Immune system; Defective ABCB4 causes PFIC3, ICP3 and GBD1; Defective ABCC2 causes DJS; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Developmental Biology; Disease; Diseases of programmed cell death; Disorders of transmembrane transporters; ESR-mediated signaling; Estrogen-dependent gene expression; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Heme degradation; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; Intracellular signaling by second messengers; Killing mechanisms; Leishmania infection; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK6/MAPK4 signaling; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neurodegenerative Diseases; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; Sealing of the nuclear envelope (NE) by ESCRT-III; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by NOTCH; Signaling by Nuclear Receptors; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transport of small molecules; WNT5:FZD7-mediated leishmania damping"}
{"pert_id":"BRD-K82109576","pert_iname":"vincristine","canonical_smiles":"CC[C@]1(O)C[C@@H]2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@@H]7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC","inchi_key":"OGWKCGZFUXNPDA-CFWMRBGOSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"6324671","NameAliasMer":"vincristine","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"TUBA4A; TUBB","mergeTargets":"TUBB; TUBA4A","Ntar":2,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Disease; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Hemostasis; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Platelet activation, signaling and aggregation; Platelet degranulation; Post-chaperonin tubulin folding pathway; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; Sealing of the nuclear envelope (NE) by ESCRT-III"}
{"pert_id":"BRD-K74793820","pert_iname":"vincristine","canonical_smiles":"CC[C@]1(O)C[C@H]2C[N@@](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CCN3CC=C[C@@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC","inchi_key":"OGWKCGZFUXNPDA-YPKBQUEXSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"6324671","NameAliasMer":"vincristine","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"TUBA4A; TUBB","mergeTargets":"TUBB; TUBA4A","Ntar":2,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Disease; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Hemostasis; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Platelet activation, signaling and aggregation; Platelet degranulation; Post-chaperonin tubulin folding pathway; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; Sealing of the nuclear envelope (NE) by ESCRT-III"}
{"pert_id":"BRD-K49229349","pert_iname":"vincristine","canonical_smiles":"CC[C@]1(O)C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC","inchi_key":"OGWKCGZFUXNPDA-XQKSVPLYSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"6324671","NameAliasMer":"vincristine","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"TUBA4A; TUBB","mergeTargets":"TUBB; TUBA4A","Ntar":2,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Disease; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Hemostasis; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Platelet activation, signaling and aggregation; Platelet degranulation; Post-chaperonin tubulin folding pathway; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; Sealing of the nuclear envelope (NE) by ESCRT-III"}
{"pert_id":"BRD-A60414806","pert_iname":"vincristine","canonical_smiles":"CC[C@]1(O)CC2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC","inchi_key":"OGWKCGZFUXNPDA-CUGARIAGSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"6324671","NameAliasMer":"vincristine","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"TUBA4A; TUBB","mergeTargets":"TUBB; TUBA4A","Ntar":2,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Disease; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Hemostasis; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Platelet activation, signaling and aggregation; Platelet degranulation; Post-chaperonin tubulin folding pathway; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; Sealing of the nuclear envelope (NE) by ESCRT-III"}
{"pert_id":"BRD-A76528577","pert_iname":"vincristine","canonical_smiles":"CCC1(O)CC2CN(C1)CCc3c([nH]c4ccccc34)C(C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)C7C86CCN9CC=CC(CC)(C98)C(C(=O)OC)C7(O)C(=O)OC","inchi_key":"KUSGVVPSWLLOSB-UHFFFAOYSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"6324671","NameAliasMer":"vincristine","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"TUBA4A; TUBB","mergeTargets":"TUBB; TUBA4A","Ntar":2,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Disease; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Hemostasis; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Platelet activation, signaling and aggregation; Platelet degranulation; Post-chaperonin tubulin folding pathway; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; Sealing of the nuclear envelope (NE) by ESCRT-III"}
{"pert_id":"BRD-M30523314","pert_iname":"vinorelbine","canonical_smiles":"CCC1=C[C@@H]2C[N@](C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC","inchi_key":"GBABOYUKABKIAF-JEEMQKELSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"73707409","NameAliasMer":"vinorelbine","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"TUBB","mergeTargets":"TUBB","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Disease; G2/M Transition; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic G2-G2/M phases; Mitotic Prometaphase; Neutrophil degranulation; Organelle biogenesis and maintenance; Potential therapeutics for SARS; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; SARS-CoV Infections"}
{"pert_id":"BRD-K10916986","pert_iname":"vinorelbine","canonical_smiles":"CCC1=C[C@@H]2C[N@](C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC","inchi_key":"GBABOYUKABKIAF-JEEMQKELSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"73707409","NameAliasMer":"vinorelbine","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"TUBB","mergeTargets":"TUBB","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Disease; G2/M Transition; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic G2-G2/M phases; Mitotic Prometaphase; Neutrophil degranulation; Organelle biogenesis and maintenance; Potential therapeutics for SARS; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; SARS-CoV Infections"}
{"pert_id":"BRD-K69280563","pert_iname":"vinorelbine","canonical_smiles":"CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC","inchi_key":"GBABOYUKABKIAF-IELIFDKJSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"73707409","NameAliasMer":"vinorelbine","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"TUBB","mergeTargets":"TUBB","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Disease; G2/M Transition; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic G2-G2/M phases; Mitotic Prometaphase; Neutrophil degranulation; Organelle biogenesis and maintenance; Potential therapeutics for SARS; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; SARS-CoV Infections"}
{"pert_id":"BRD-K97514127","pert_iname":"vinorelbine","canonical_smiles":"CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC","inchi_key":"GBABOYUKABKIAF-JKVZWNDSSA-N","target":"TUBB","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"73707409","NameAliasMer":"vinorelbine","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"TUBB","mergeTargets":"TUBB","Ntar":1,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Disease; G2/M Transition; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Mitotic G2-G2/M phases; Mitotic Prometaphase; Neutrophil degranulation; Organelle biogenesis and maintenance; Potential therapeutics for SARS; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; SARS-CoV Infections"}
{"pert_id":"BRD-K62008436","pert_iname":"paclitaxel","canonical_smiles":"CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1","inchi_key":"RCINICONZNJXQF-MZXODVADSA-N","target":"TUBB; NR1I2","MOA":"Tubulin inhibitor","is_touchstone":0,"pubchem_cid":"4666","NameAliasMer":"paclitaxel","MOAclue":"Tubulin inhibitor","mergeMOA":"Tubulin inhibitor","t_gn_sym":"ABCB1; BCL2; CYP2C8; KIF11; KIF1A; KIF1B; KIF1C; KIF5B; MAP2; MAP4; MAPT; NDC80; NR1I2; NUF2; TLR4; TUBB; TUBB1","mergeTargets":"TUBB; NR1I2; ABCB1; BCL2; CYP2C8; KIF11; KIF1A; KIF1B; KIF1C; KIF5B; MAP2; MAP4; MAPT; NDC80; NUF2; TLR4; TUBB1","Ntar":17,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of AMPK downstream of NMDARs; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Antigen processing-Cross presentation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Arachidonic acid metabolism; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPI-dependent Golgi-to-ER retrograde traffic; CYP2E1 reactions; Carboxyterminal post-translational modifications of tubulin; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Class I MHC mediated antigen processing & presentation; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; EML4 and NUDC in mitotic spindle formation; ER-Phagosome pathway; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Golgi-to-ER retrograde transport; Heme signaling; Hemostasis; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Inflammasomes; Innate Immune System; Insulin processing; Interleukin-4 and Interleukin-13 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Intrinsic Pathway for Apoptosis; Kinesins; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MHC class II antigen presentation; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Nuclear Receptor transcription pathway; Nuclear events stimulated by ALK signaling in cancer; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Peptide hormone metabolism; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Programmed Cell Death; Protein folding; RHO GTPase Effectors; RHO GTPases Activate Formins; RHO GTPases activate KTN1; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Regulation of TLR by endogenous ligand; Resolution of Sister Chromatid Cohesion; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sealing of the nuclear envelope (NE) by ESCRT-III; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; The NLRP1 inflammasome; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transmission across Chemical Synapses; Transport of small molecules; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K87156652","pert_iname":"carbimazole","canonical_smiles":"CCOC(=O)n1ccn(C)c1=S","inchi_key":"CFOYWRHIYXMDOT-UHFFFAOYSA-N","target":"TPO","MOA":"Anti-thyroid agent","is_touchstone":0,"pubchem_cid":"31072","chembl_id":"CHEMBL508102","molregno":517099,"PubChem_ID":31072,"DrugBank_ID":"DB00389","pref_name":"CARBIMAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"mechanism_of_action":"Thyroid peroxidase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Carbimazole is a prodrug as after absorption it is converted to the active form, methimazole. Methimazole prevents thyroid peroxidase enzyme from coupling and iodinating the tyrosine residues on thyroglobulin, hence reducing the production of the thyroid hormones T3 and T4.","NameAliasMer":"carbimazole","mergeMOA":"Anti-thyroid agent; Thyroid peroxidase inhibitor","t_gn_sym":"TPO","mergeTargets":"TPO","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Thyroxine biosynthesis"}
{"pert_id":"BRD-K54416256","pert_iname":"methimazole","canonical_smiles":"Cn1cc[nH]c1=S","inchi_key":"PMRYVIKBURPHAH-UHFFFAOYSA-N","target":"TPO","MOA":"Anti-thyroid agent","is_touchstone":1,"pubchem_cid":"1349907","chembl_id":"CHEMBL1515","molregno":421089,"PubChem_ID":1349907,"DrugBank_ID":"DB00763","pref_name":"METHIMAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1950,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Thyroid Inhibitor","withdrawn_flag":0,"mechanism_of_action":"Thyroid peroxidase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"methimazole","MOAclue":"Antithyroid","mergeMOA":"Anti-thyroid agent; Antithyroid; Thyroid peroxidase inhibitor","t_gn_sym":"FMO1; FMO2; FMO3; MPO; TG; TPO","mergeTargets":"TPO; FMO1; FMO2; FMO3; MPO; TG","Ntar":6,"isLAD":false,"Target_pathway":"Biological oxidations; Defective FMO3 causes TMAU; Disease; Diseases of metabolism; Events associated with phagocytolytic activity of PMN cells; FMO oxidises nucleophiles; Immune System; Innate Immune System; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Neutrophil degranulation; Phase I - Functionalization of compounds; ROS and RNS production in phagocytes; Thyroxine biosynthesis"}
{"pert_id":"BRD-K03095347","pert_iname":"levosimendan","canonical_smiles":"C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1","inchi_key":"WHXMKTBCFHIYNQ-SECBINFHSA-N","target":"TNNC1","MOA":"Calcium sensitizer","NameAliasMer":"levosimendan","mergeMOA":"Calcium sensitizer","t_gn_sym":"KCNJ11; KCNJ8; PDE3A; TNNC1","mergeTargets":"TNNC1; KCNJ11; KCNJ8; PDE3A","Ntar":4,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Cardiac conduction; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; G alpha (s) signalling events; GPCR downstream signalling; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Muscle contraction; Neuronal System; Potassium Channels; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Striated Muscle Contraction; Transport of small molecules"}
{"pert_id":"BRD-A84575140","pert_iname":"pimobendan","canonical_smiles":"COc1ccc(cc1)-c1nc2cc(ccc2[nH]1)C1=NNC(=O)CC1C","inchi_key":"GLBJJMFZWDBELO-UHFFFAOYSA-N","target":"PDE3A","MOA":"Calcium sensitizer; Phosphodiesterase inhibitor","NameAliasMer":"pimobendan","mergeMOA":"Calcium sensitizer; Phosphodiesterase inhibitor","mergeTargets":"PDE3A","Ntar":1,"isLAD":false,"Target_pathway":"G alpha (s) signalling events; GPCR downstream signalling; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K34730807","pert_iname":"levodopa","canonical_smiles":"N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O","inchi_key":"WTDRDQBEARUVNC-LURJTMIESA-N","target":"DRD3","MOA":"Dopamine precursor","is_touchstone":0,"pubchem_cid":"6047","NameAliasMer":"levodopa","mergeMOA":"Dopamine precursor","t_gn_sym":"COMT; DDC; DRD1; DRD3; DRD4; FARS2; FOSB; GAD1; PAH; PDYN; SLC7A8; TH; TYR","mergeTargets":"DRD3; COMT; DDC; DRD1; DRD4; FARS2; FOSB; GAD1; PAH; PDYN; SLC7A8; TH; TYR","Ntar":13,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Amino acid transport across the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Basigin interactions; Biological oxidations; Catecholamine biosynthesis; Cell surface interactions at the vascular wall; Class A/1 (Rhodopsin-like receptors); Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Dopamine receptors; ESR-mediated signaling; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Estrogen-dependent gene expression; G alpha (i) signalling events; G alpha (s) signalling events; G-protein activation; GABA synthesis; GABA synthesis, release, reuptake and degradation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; MECP2 regulates transcription of genes involved in GABA signaling; Melanin biosynthesis; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of proteins; Methylation; Mitochondrial tRNA aminoacylation; NGF-stimulated transcription; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Nuclear Events (kinase and transcription factor activation); Opioid Signalling; Peptide ligand-binding receptors; Phase II - Conjugation of compounds; Phenylalanine and tyrosine metabolism; Phenylalanine metabolism; Phenylketonuria; Potential therapeutics for SARS; RNA Polymerase II Transcription; SARS-CoV Infections; SLC-mediated transmembrane transport; Serotonin and melatonin biosynthesis; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2; Translation; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; tRNA Aminoacylation"}
{"pert_id":"BRD-K54936858","pert_iname":"DMP-777","canonical_smiles":"CCC[C@@H](NC(=O)N1[C@@H](Oc2ccc(cc2)C(=O)N2CCN(C)CC2)C(CC)(CC)C1=O)c1ccc2OCOc2c1","inchi_key":"ZSDCIRYNTCVTMF-GIGWZHCTSA-N","target":"MPO","MOA":"Elastase inhibitor","NameAliasMer":"DMP-777","mergeMOA":"Elastase inhibitor","mergeTargets":"MPO","Ntar":1,"isLAD":false,"Target_pathway":"Events associated with phagocytolytic activity of PMN cells; Immune System; Innate Immune System; Neutrophil degranulation; ROS and RNS production in phagocytes"}
{"pert_id":"BRD-K15916496","pert_iname":"clotrimazole","canonical_smiles":"Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1","inchi_key":"VNFPBHJOKIVQEB-UHFFFAOYSA-N","target":"KCNN4","MOA":"Imidazoline ligand; Cytochrome P450 inhibitor","is_touchstone":1,"pubchem_cid":"2812","chembl_id":"CHEMBL104","molregno":13494,"PubChem_ID":2812,"DrugBank_ID":"DB00257","pref_name":"CLOTRIMAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1975,"oral":1,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1970,"availability_type":2,"indication_class":"Antifungal","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 51 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Has also been implicated as a therapy for sickle cell anemia, by inhibiting the gardos channel, causing dehydration of the cells (PMID: 8636434)","NameAliasMer":"clotrimazole","MOAclue":"Cytochrome P450 inhibitor; Imidazoline receptor ligand","mergeMOA":"Imidazoline ligand; Cytochrome P450 inhibitor; Imidazoline receptor ligand; Cytochrome P450 51 inhibitor","t_gn_sym":"CYP3A4; CYP46A1; CYP51A1; KCNN4; NR1I2; NR1I3; TRPM2; TRPM4; TRPM8","mergeTargets":"KCNN4; CYP3A4; CYP46A1; CYP51A1; NR1I2; NR1I3; TRPM2; TRPM4; TRPM8","Ntar":9,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Ca2+ activated K+ channels; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Ion channel transport; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nervous system development; Neuronal System; Neutrophil degranulation; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; Potassium Channels; RNA Polymerase II Transcription; Regulation of cholesterol biosynthesis by SREBP (SREBF); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Stimuli-sensing channels; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; TRP channels; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K25723200","pert_iname":"azilsartan-medoxomil","canonical_smiles":"CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1nc(=O)o[nH]1","inchi_key":"QJFSABGVXDWMIW-UHFFFAOYSA-N","target":"AGTR2","MOA":"Insulin sensitizer; Angiotensin antagonist; Angiotensin receptor antagonist","NameAliasMer":"azilsartan-medoxomil","mergeMOA":"Insulin sensitizer; Angiotensin antagonist; Angiotensin receptor antagonist","mergeTargets":"AGTR2","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A00147595","pert_iname":"balaglitazone","canonical_smiles":"Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O","inchi_key":"IETKPTYAGKZLKY-UHFFFAOYSA-N","target":"PPARG","MOA":"Insulin sensitizer; PPAR receptor partial agonist","NameAliasMer":"balaglitazone","mergeMOA":"Insulin sensitizer; PPAR receptor partial agonist","mergeTargets":"PPARG","Ntar":1,"isLAD":false,"Target_pathway":"Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-A61858259","pert_iname":"CAY-10415","canonical_smiles":"CCc1ccc(nc1)C(=O)COc1ccc(CC2SC(=O)NC2=O)cc1","inchi_key":"IRNJSRAGRIZIHD-UHFFFAOYSA-N","target":"INS","MOA":"Insulin sensitizer","is_touchstone":1,"pubchem_cid":"10429242","chembl_id":"CHEMBL146624","molregno":245543,"PubChem_ID":10429242,"DrugBank_ID":"DB11721","pref_name":"MITOGLITAZONE","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-glitazone","usan_stem_definition":"PPST agonists (thiazolidene derivatives)","withdrawn_flag":0,"NameAliasMer":"CAY-10415","MOAclue":"Insulin sensitizer","mergeMOA":"Insulin sensitizer","t_gn_sym":"INS","mergeTargets":"INS","Ntar":1,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Asparagine N-linked glycosylation; COPI-mediated anterograde transport; Developmental Biology; ER to Golgi Anterograde Transport; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; IRS activation; Insulin processing; Insulin receptor recycling; Insulin receptor signalling cascade; Integration of energy metabolism; Intracellular signaling by second messengers; Membrane Trafficking; Metabolism; Metabolism of proteins; Negative regulation of the PI3K/AKT network; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Peptide hormone metabolism; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Signal Transduction; Signal attenuation; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Synthesis, secretion, and deacylation of Ghrelin; Transport to the Golgi and subsequent modification; Vesicle-mediated transport"}
{"pert_id":"BRD-K82983861","pert_iname":"GW-0742","canonical_smiles":"Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F","inchi_key":"HWVNEWGKWRGSRK-UHFFFAOYSA-N","target":"PPARD","MOA":"Insulin sensitizer; PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"9934458","chembl_id":"CHEMBL38508","molregno":56132,"PubChem_ID":9934458,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GW-0742","MOAclue":"PPAR receptor agonist; Insulin sensitizer","mergeMOA":"Insulin sensitizer; PPAR receptor agonist","t_gn_sym":"INS; PPARD","mergeTargets":"PPARD; INS","Ntar":2,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Asparagine N-linked glycosylation; COPI-mediated anterograde transport; Carnitine metabolism; Developmental Biology; ER to Golgi Anterograde Transport; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; IRS activation; Insulin processing; Insulin receptor recycling; Insulin receptor signalling cascade; Integration of energy metabolism; Intracellular signaling by second messengers; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Peptide hormone metabolism; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of pyruvate dehydrogenase (PDH) complex; Signal Transduction; Signal attenuation; Signaling by Insulin receptor; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Synthesis, secretion, and deacylation of Ghrelin; The citric acid (TCA) cycle and respiratory electron transport; Transport to the Golgi and subsequent modification; Vesicle-mediated transport"}
{"pert_id":"BRD-A15415227","pert_iname":"GW-1929","canonical_smiles":"CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1ccccn1","inchi_key":"QTQMRBZOBKYXCG-UHFFFAOYSA-N","target":"PPARG","MOA":"Insulin sensitizer; PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"6518171","chembl_id":"CHEMBL434063","molregno":244653,"PubChem_ID":6518171,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GW-1929","MOAclue":"PPAR receptor agonist; Insulin sensitizer","mergeMOA":"Insulin sensitizer; PPAR receptor agonist","t_gn_sym":"INS; PPARG","mergeTargets":"PPARG; INS","Ntar":2,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Asparagine N-linked glycosylation; COPI-mediated anterograde transport; Developmental Biology; ER to Golgi Anterograde Transport; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; IRS activation; Insulin processing; Insulin receptor recycling; Insulin receptor signalling cascade; Integration of energy metabolism; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Peptide hormone metabolism; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signal attenuation; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Synthesis, secretion, and deacylation of Ghrelin; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation; Transport to the Golgi and subsequent modification; Vesicle-mediated transport"}
{"pert_id":"BRD-K14880289","pert_iname":"GW-501516","canonical_smiles":"Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F","inchi_key":"YDBLKRPLXZNVNB-UHFFFAOYSA-N","target":"PPARD","MOA":"Insulin sensitizer; PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"9803963","chembl_id":"CHEMBL38943","molregno":56133,"PubChem_ID":9803963,"DrugBank_ID":"DB05416","pref_name":"GW501516","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"GW-501516","MOAclue":"PPAR receptor agonist; Insulin sensitizer","mergeMOA":"Insulin sensitizer; PPAR receptor agonist","t_gn_sym":"INS; PPARA; PPARD","mergeTargets":"PPARD; INS; PPARA","Ntar":3,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Amyloid fiber formation; Asparagine N-linked glycosylation; BMAL1:CLOCK,NPAS2 activates circadian gene expression; COPI-mediated anterograde transport; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytoprotection by HMOX1; Developmental Biology; ER to Golgi Anterograde Transport; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; IRS activation; Insulin processing; Insulin receptor recycling; Insulin receptor signalling cascade; Integration of energy metabolism; Intracellular signaling by second messengers; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Peptide hormone metabolism; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of beta-cell development; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signal attenuation; Signaling by Insulin receptor; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Synthesis, secretion, and deacylation of Ghrelin; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation; Transport to the Golgi and subsequent modification; Vesicle-mediated transport"}
{"pert_id":"BRD-K52618540","pert_iname":"inositol","canonical_smiles":"O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O","inchi_key":"CDAISMWEOUEBRE-GPIVLXJGSA-N","target":"CDIPT","MOA":"Insulin sensitizer","NameAliasMer":"inositol","mergeMOA":"Insulin sensitizer","mergeTargets":"CDIPT","Ntar":1,"isLAD":true,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Phospholipid metabolism; Synthesis of PI"}
{"pert_id":"BRD-A48430263","pert_iname":"pioglitazone","canonical_smiles":"CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1","inchi_key":"HYAFETHFCAUJAY-UHFFFAOYSA-N","target":"PPARG","MOA":"Insulin sensitizer; PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"4829","chembl_id":"CHEMBL595","molregno":19737,"PubChem_ID":4829,"DrugBank_ID":"DB01132","pref_name":"PIOGLITAZONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1989,"availability_type":1,"usan_stem":"-glitazone","usan_stem_definition":"PPST agonists (thiazolidene derivatives)","indication_class":"Antidiabetic","withdrawn_flag":0,"NameAliasMer":"pioglitazone","MOAclue":"Insulin sensitizer; PPAR receptor agonist","mergeMOA":"Insulin sensitizer; PPAR receptor agonist","t_gn_sym":"ADIPOQ; ANGPTL4; CARM1; CCL2; CCNC; CCND3; CD36; CDK19; CDK4; CDK8; CEBPA; CEBPB; CEBPD; CHD9; CREBBP; CRP; EBF1; EGR2; EP300; EPCAM; FABP4; HDAC3; HELZ2; INS; INSR; IRS1; KLF4; LEP; LPL; MAOB; MED1; MED10; MED11; MED12; MED13; MED13L; MED14; MED15; MED16; MED17; MED18; MED19; MED20; MED21; MED22; MED23; MED24; MED25; MED26; MED27; MED29; MED30; MED31; MED4; MED6; MED7; MED8; MED9; NCOA1; NCOA2; NCOA3; NCOA6; NCOR1; NCOR2; PCK1; PLIN1; PPARA; PPARD; PPARG; PPARGC1A; RETN; SERPINE1; SLC2A1; SLC2A4; SMARCD3; TBL1X; TBL1XR1; TGFB1; TGS1; TNF; TRPM3; WNT1; WNT10B","mergeTargets":"PPARG; ADIPOQ; ANGPTL4; CARM1; CCL2; CCNC; CCND3; CD36; CDK19; CDK4; CDK8; CEBPA; CEBPB; CEBPD; CHD9; CREBBP; CRP; EBF1; EGR2; EP300; EPCAM; FABP4; HDAC3; HELZ2; INS; INSR; IRS1; KLF4; LEP; LPL; MAOB; MED1; MED10; MED11; MED12; MED13; MED13L; MED14; MED15; MED16; MED17; MED18; MED19; MED20; MED21; MED22; MED23; MED24; MED25; MED26; MED27; MED29; MED30; MED31; MED4; MED6; MED7; MED8; MED9; NCOA1; NCOA2; NCOA3; NCOA6; NCOR1; NCOR2; PCK1; PLIN1; PPARA; PPARD; PPARGC1A; RETN; SERPINE1; SLC2A1; SLC2A4; SMARCD3; TBL1X; TBL1XR1; TGFB1; TGS1; TNF; TRPM3; WNT1; WNT10B","Ntar":83,"isLAD":false,"Target_pathway":"AMPK inhibits chREBP transcriptional activation activity; ATF4 activates genes in response to endoplasmic reticulum  stress; Abacavir metabolism; Abacavir transport and metabolism; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK3 signals through PI3K; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of HOX genes during differentiation; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Activation of the TFAP2 (AP-2) family of transcription factors; Adaptive Immune System; Amine Oxidase reactions; Amyloid fiber formation; Antigen processing-Cross presentation; Asparagine N-linked glycosylation; Assembly of active LPL and LIPC lipase complexes; Association of TriC/CCT with target proteins during biosynthesis; Attenuation phase; B-WICH complex positively regulates rRNA expression; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Beta-catenin independent WNT signaling; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; COPI-mediated anterograde transport; Carnitine metabolism; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular hexose transport; Cellular response to chemical stress; Cellular response to heat stress; Cellular response to hypoxia; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chemokine receptors bind chemokines; Chromatin modifying enzymes; Chromatin organization; Chylomicron remodeling; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Class B/2 (Secretin family receptors); Class I MHC mediated antigen processing & presentation; Classical antibody-mediated complement activation; Complement cascade; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Creation of C4 and C2 activators; Cross-presentation of particulate exogenous antigens (phagosomes); Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Repair; Death Receptor Signalling; Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1); Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Deubiquitination; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases associated with the TLR signaling cascade; Diseases of Cellular Senescence; Diseases of Immune System; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Disorders of transmembrane transporters; Dissolution of Fibrin Clot; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Downregulation of TGF-beta receptor signaling; Dual incision in TC-NER; ECM proteoglycans; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ER to Golgi Anterograde Transport; ER-Phagosome pathway; ESR-mediated signaling; Elastic fibre formation; Endogenous sterols; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extracellular matrix organization; FOXO-mediated transcription; FOXO-mediated transcription of cell cycle genes; FOXO-mediated transcription of cell death genes; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Formation of TC-NER Pre-Incision Complex; Formation of the beta-catenin:TCF transactivating complex; Free fatty acids regulate insulin secretion; G1 Phase; G1/S Transition; G2/M Transition; GPCR ligand binding; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene expression (Transcription); Generic Transcription Pathway; Gluconeogenesis; Glucose metabolism; Growth hormone receptor signaling; HATs acetylate histones; HCMV Early Events; HCMV Infection; HCMV Late Events; HDACs deacetylate histones; HSF1-dependent transactivation; Heme signaling; Hemostasis; IGF1R signaling cascade; IRAK4 deficiency (TLR2/4); IRS activation; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Incretin synthesis, secretion, and inactivation; Infectious disease; Influenza Infection; Influenza Virus Induced Apoptosis; Initial triggering of complement; Innate Immune System; Insulin processing; Insulin receptor recycling; Insulin receptor signalling cascade; Integration of energy metabolism; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-7 signaling; Intracellular metabolism of fatty acids regulates insulin secretion; Intracellular signaling by second messengers; Ion channel transport; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Lactose synthesis; Loss of Function of SMAD2/3 in Cancer; Loss of Function of TGFBR1 in Cancer; Loss of Function of TGFBR2 in Cancer; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK6/MAPK4 signaling; MECP2 regulates transcription factors; Meiosis; Meiotic recombination; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of non-coding RNA; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metalloprotease DUBs; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Molecules associated with elastic fibres; MyD88 deficiency (TLR2/4); MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-stimulated transcription; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH2 intracellular domain regulates transcription; NOTCH3 Intracellular Domain Regulates Transcription; NOTCH4 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative regulation of the PI3K/AKT network; Nervous system development; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Notch-HLH transcription pathway; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nuclear events stimulated by ALK signaling in cancer; Nuclear signaling by ERBB4; Nucleotide Excision Repair; Oncogene Induced Senescence; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PCP/CE pathway; PERK regulates gene expression; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P Regulates TP53 Acetylation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; PTK6 Regulates Cell Cycle; Peptide hormone metabolism; Peptide ligand-binding receptors; Pervasive developmental disorders; Phase I - Functionalization of compounds; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Polo-like kinase mediated events; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Protein folding; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases activate PKNs; RMTs methylate histone arginines; RNA Polymerase II Transcription; RORA activates gene expression; RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates CDKN1A transcription; RUNX3 regulates NOTCH signaling; RUNX3 regulates p14-ARF; Recycling of bile acids and salts; Regulation of FOXO transcriptional activity by acetylation; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of RUNX1 Expression and Activity; Regulation of RUNX2 expression and activity; Regulation of RUNX3 expression and activity; Regulation of TLR by endogenous ligand; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Methylation; Regulation of beta-cell development; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of gene expression by Hypoxia-inducible Factor; Regulation of gene expression in beta cells; Regulation of gene expression in late stage (branching morphogenesis) pancreatic bud precursor cells; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; Reproduction; Response of EIF2AK1 (HRI) to heme deficiency; Response of EIF2AK4 (GCN2) to amino acid deficiency; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SLC transporter disorders; SLC-mediated transmembrane transport; SMAD2/3 Phosphorylation Motif Mutants in Cancer; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; SOS-mediated signalling; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Scavenging by Class B Receptors; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signal attenuation; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Leptin; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH2; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by WNT; Stimuli-sensing channels; Syndecan interactions; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis, secretion, and deacylation of Ghrelin; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); TCF dependent signaling in response to WNT; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 KD Mutants in Cancer; TGFBR1 LBD Mutants in Cancer; TGFBR2 Kinase Domain Mutants in Cancer; TGFBR2 MSI Frameshift Mutants in Cancer; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; TRP channels; The citric acid (TCA) cycle and respiratory electron transport; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transcriptional regulation of pluripotent stem cells; Transcriptional regulation of white adipocyte differentiation; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transport of small molecules; Transport to the Golgi and subsequent modification; Triglyceride catabolism; Triglyceride metabolism; UCH proteinases; Ubiquitin-dependent degradation of Cyclin D; Unfolded Protein Response (UPR); Vesicle-mediated transport; Visual phototransduction; Vitamin C (ascorbate) metabolism; WNT ligand biogenesis and trafficking; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1; snRNP Assembly"}
{"pert_id":"BRD-A97437073","pert_iname":"rosiglitazone","canonical_smiles":"CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1","inchi_key":"YASAKCUCGLMORW-UHFFFAOYSA-N","target":"PPARG","MOA":"Insulin sensitizer; PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"77999","chembl_id":"CHEMBL121","molregno":20027,"PubChem_ID":77999,"DrugBank_ID":"DB00412","pref_name":"ROSIGLITAZONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"usan_stem":"-glitazone","usan_stem_definition":"PPST agonists (thiazolidene derivatives)","indication_class":"Antidiabetic","withdrawn_flag":1,"NameAliasMer":"rosiglitazone","MOAclue":"Insulin sensitizer; PPAR receptor agonist","mergeMOA":"Insulin sensitizer; PPAR receptor agonist","t_gn_sym":"ACSL4; CYP2C8; FFAR1; INS; PPARA; PPARD; PPARG; RXRA; RXRB; RXRG; TRPC5; TRPM3","mergeTargets":"PPARG; ACSL4; CYP2C8; FFAR1; INS; PPARA; PPARD; RXRA; RXRB; RXRG; TRPC5; TRPM3","Ntar":12,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Amyloid fiber formation; Arachidonic acid metabolism; Asparagine N-linked glycosylation; Axon guidance; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPI-mediated anterograde transport; CYP2E1 reactions; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; ER to Golgi Anterograde Transport; Endogenous sterols; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Free fatty acid receptors; Free fatty acids regulate insulin secretion; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; IRS activation; Incretin synthesis, secretion, and inactivation; Insulin processing; Insulin receptor recycling; Insulin receptor signalling cascade; Integration of energy metabolism; Intracellular metabolism of fatty acids regulates insulin secretion; Intracellular signaling by second messengers; Ion channel transport; MECP2 regulates transcription factors; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Peptide hormone metabolism; Phase I - Functionalization of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of PTEN gene transcription; Regulation of beta-cell development; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; Role of second messengers in netrin-1 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signal attenuation; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Stimuli-sensing channels; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Synthesis of very long-chain fatty acyl-CoAs; Synthesis, secretion, and deacylation of Ghrelin; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP); TRP channels; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; Transport to the Golgi and subsequent modification; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K15507868","pert_iname":"tesaglitazar","canonical_smiles":"CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(O)=O","inchi_key":"CXGTZJYQWSUFET-IBGZPJMESA-N","target":"PPARA; PPARG","MOA":"Insulin sensitizer; PPAR receptor agonist","NameAliasMer":"tesaglitazar","mergeMOA":"Insulin sensitizer; PPAR receptor agonist","t_gn_sym":"PPARA; PPARG","mergeTargets":"PPARA; PPARG","Ntar":2,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytoprotection by HMOX1; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-translational protein modification; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of PTEN gene transcription; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-A13084692","pert_iname":"troglitazone","canonical_smiles":"Cc1c(C)c2OC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)CCc2c(C)c1O","inchi_key":"GXPHKUHSUJUWKP-UHFFFAOYSA-N","target":"PPARG","MOA":"Insulin sensitizer; PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"5591","chembl_id":"CHEMBL408","molregno":666,"PubChem_ID":5591,"DrugBank_ID":"DB00197","pref_name":"TROGLITAZONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1995,"availability_type":-2,"usan_stem":"-glitazone","usan_stem_definition":"PPST agonists (thiazolidene derivatives)","indication_class":"Antidiabetic","withdrawn_flag":1,"mechanism_of_action":"Peroxisome proliferator-activated receptor gamma agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"troglitazone","MOAclue":"Insulin sensitizer; PPAR receptor agonist","mergeMOA":"Insulin sensitizer; PPAR receptor agonist; Peroxisome proliferator-activated receptor gamma agonist","t_gn_sym":"ABCB11; ACSL4; AKR1B1; CCL2; CCND1; CD36; CYP3A4; ESRRA; ESRRG; FABP4; IL8; INS; IRS1; JUN; LEP; LPL; MAPK3; PPARA; PPARD; PPARG; PPARGC1A; SERPINE1; SLC29A1; SLC2A1; SLC2A4; TNF; TRPM3; UCP2","mergeTargets":"PPARG; ABCB11; ACSL4; AKR1B1; CCL2; CCND1; CD36; CYP3A4; ESRRA; ESRRG; FABP4; IL8; INS; IRS1; JUN; LEP; LPL; MAPK3; PPARA; PPARD; PPARGC1A; SERPINE1; SLC29A1; SLC2A1; SLC2A4; TNF; TRPM3; UCP2","Ntar":28,"isLAD":false,"Target_pathway":"ABC transporter disorders; ATF4 activates genes in response to endoplasmic reticulum  stress; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK3 signals through PI3K; Activation of HOX genes during differentiation; Activation of NMDA receptors and postsynaptic events; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Activation of the AP-1 family of transcription factors; Adaptive Immune System; Advanced glycosylation endproduct receptor signaling; Aflatoxin activation and detoxification; Amyloid fiber formation; Antigen processing-Cross presentation; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptotic factor-mediated response; Asparagine N-linked glycosylation; Assembly of active LPL and LIPC lipase complexes; Axon guidance; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPI-mediated anterograde transport; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Carnitine metabolism; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular hexose transport; Cellular response to chemical stress; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Chromatin modifying enzymes; Chromatin organization; Chylomicron remodeling; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Constitutive Signaling by Aberrant PI3K in Cancer; Cross-presentation of particulate exogenous antigens (phagosomes); Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Death Receptor Signalling; Defective ABCB11 causes PFIC2 and BRIC2; Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1); Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Dissolution of Fibrin Clot; ECM proteoglycans; ER to Golgi Anterograde Transport; ER-Phagosome pathway; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FCGR3A-mediated phagocytosis; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of apoptosome; Free fatty acids regulate insulin secretion; Frs2-mediated activation; Fructose biosynthesis; Fructose metabolism; G alpha (q) signalling events; G1 Phase; G1/S Transition; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; HCMV Early Events; HCMV Infection; HCMV Late Events; Heme signaling; Hemostasis; IGF1R signaling cascade; IRAK4 deficiency (TLR2/4); IRS activation; IRS-mediated signalling; IRS-related events triggered by IGF1R; ISG15 antiviral mechanism; Immune System; Incretin synthesis, secretion, and inactivation; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Insulin processing; Insulin receptor recycling; Insulin receptor signalling cascade; Integration of energy metabolism; Interferon Signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-7 signaling; Intracellular metabolism of fatty acids regulates insulin secretion; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Ion channel transport; Killing mechanisms; L1CAM interactions; Lactose synthesis; Leishmania infection; Leishmania phagocytosis; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MECP2 regulates transcription factors; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial Uncoupling; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Neurodegenerative Diseases; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nuclear events stimulated by ALK signaling in cancer; Oncogene Induced Senescence; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PERK regulates gene expression; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; PTK6 Regulates Cell Cycle; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post NMDA receptor activation events; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Pregnenolone biosynthesis; Programmed Cell Death; Prolonged ERK activation events; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RMTs methylate histone arginines; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RORA activates gene expression; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Recycling of bile acids and salts; Regulation of HSF1-mediated heat shock response; Regulation of PTEN gene transcription; Regulation of RUNX1 Expression and Activity; Regulation of RUNX2 expression and activity; Regulation of TLR by endogenous ligand; Regulation of TNFR1 signaling; Regulation of actin dynamics for phagocytic cup formation; Regulation of beta-cell development; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; Regulation of the apoptosome activity; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; Response of Mtb to phagocytosis; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SLC transporter disorders; SLC-mediated transmembrane transport; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; SOS-mediated signalling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Scavenging by Class B Receptors; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signal attenuation; Signal transduction by L1; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Leptin; Signaling by MAP2K mutants; Signaling by NOTCH; Signaling by NTRK1 (TRKA); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Spry regulation of FGF signaling; Stimuli-sensing channels; Suppression of apoptosis; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of very long-chain fatty acyl-CoAs; Synthesis, secretion, and deacylation of Ghrelin; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; TRP channels; The citric acid (TCA) cycle and respiratory electron transport; The fatty acid cycling model; The proton buffering model; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Transport to the Golgi and subsequent modification; Triglyceride catabolism; Triglyceride metabolism; Ubiquitin-dependent degradation of Cyclin D; Unfolded Protein Response (UPR); Vesicle-mediated transport; Visual phototransduction; Vitamin C (ascorbate) metabolism; WNT5:FZD7-mediated leishmania damping; Xenobiotics"}
{"pert_id":"BRD-K00521308","pert_iname":"ATN-161","canonical_smiles":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(N)=O","inchi_key":"MMHDBUJXLOFTLC-WOYTXXSLSA-N","target":"ITGA5; ITGAV; ITGB1; ITGB3","MOA":"Integrin inhibitor","NameAliasMer":"ATN-161","mergeMOA":"Integrin inhibitor","mergeTargets":"ITGA5; ITGAV; ITGB1; ITGB3","Ntar":4,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen processing-Cross presentation; Axon guidance; Basigin interactions; CHL1 interactions; Cell junction organization; Cell surface interactions at the vascular wall; Cell-Cell communication; Cell-extracellular matrix interactions; Class I MHC mediated antigen processing & presentation; Cross-presentation of particulate exogenous antigens (phagosomes); Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ECM proteoglycans; Elastic fibre formation; Extracellular matrix organization; Fibronectin matrix formation; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infectious disease; Innate Immune System; Integrin cell surface interactions; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; L1CAM interactions; Laminin interactions; Localization of the PINCH-ILK-PARVIN complex to focal adhesions; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET interacts with TNS proteins; MET promotes cell motility; Molecules associated with elastic fibres; Nervous system development; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Oncogenic MAPK signaling; Other semaphorin interactions; PECAM1 interactions; Paradoxical activation of RAF signaling by kinase inactive BRAF; Platelet Adhesion to exposed collagen; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; Potential therapeutics for SARS; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHOG GTPase cycle; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by Interleukins; Signaling by MET; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Syndecan interactions; Transcriptional regulation by RUNX2; VEGFA-VEGFR2 Pathway; p130Cas linkage to MAPK signaling for integrins"}
{"pert_id":"BRD-K57252450","pert_iname":"cilengitide","canonical_smiles":"CC(C)[C@@H]1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O","inchi_key":"AMLYAMJWYAIXIA-VWNVYAMZSA-N","target":"ITGAV; ITGB3","MOA":"Integrin inhibitor","NameAliasMer":"cilengitide","mergeMOA":"Integrin inhibitor","t_gn_sym":"ITGAV","mergeTargets":"ITGAV; ITGB3","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen processing-Cross presentation; Axon guidance; Cell surface interactions at the vascular wall; Class I MHC mediated antigen processing & presentation; Cross-presentation of particulate exogenous antigens (phagosomes); Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ECM proteoglycans; Elastic fibre formation; Extracellular matrix organization; GRB2:SOS provides linkage to MAPK signaling for Integrins; Hemostasis; Immune System; Innate Immune System; Integrin cell surface interactions; Integrin signaling; L1CAM interactions; Laminin interactions; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Molecules associated with elastic fibres; Nervous system development; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Oncogenic MAPK signaling; PECAM1 interactions; Paradoxical activation of RAF signaling by kinase inactive BRAF; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; RAF/MAP kinase cascade; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Syndecan interactions; VEGFA-VEGFR2 Pathway; p130Cas linkage to MAPK signaling for integrins"}
{"pert_id":"BRD-K17513304","pert_iname":"firategrast","canonical_smiles":"CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(O)=O)cc2)c(OC)c1","inchi_key":"YLFZHHDVRSYTKT-NRFANRHFSA-N","target":"ITGA4","MOA":"Integrin inhibitor","NameAliasMer":"firategrast","mergeMOA":"Integrin inhibitor","mergeTargets":"ITGA4","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Cell surface interactions at the vascular wall; Disease; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infectious disease; Integrin cell surface interactions; Potential therapeutics for SARS; RNA Polymerase II Transcription; RUNX3 Regulates Immune Response and Cell Migration; SARS-CoV Infections; Transcriptional regulation by RUNX3"}
{"pert_id":"BRD-K12120659","pert_iname":"GR-144053","canonical_smiles":"NC(=N)c1ccc(cc1)N1CCN(CC1)C1CCN(CC(O)=O)CC1","inchi_key":"QGEGSJUSWLLZLH-UHFFFAOYSA-N","target":"ITGB3","MOA":"Integrin inhibitor","is_touchstone":1,"pubchem_cid":"173614","chembl_id":"CHEMBL36326","molregno":56343,"PubChem_ID":173614,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GR-144053","MOAclue":"Integrin antagonist","mergeMOA":"Integrin inhibitor; Integrin antagonist","t_gn_sym":"ITGA2B; ITGB3","mergeTargets":"ITGB3; ITGA2B","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cell surface interactions at the vascular wall; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ECM proteoglycans; Elastic fibre formation; Extracellular matrix organization; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Integrin cell surface interactions; Integrin signaling; L1CAM interactions; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Molecules associated with elastic fibres; Nervous system development; Non-integrin membrane-ECM interactions; Oncogenic MAPK signaling; PECAM1 interactions; Paradoxical activation of RAF signaling by kinase inactive BRAF; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Syndecan interactions; Transcriptional regulation by RUNX1; VEGFA-VEGFR2 Pathway; p130Cas linkage to MAPK signaling for integrins"}
{"pert_id":"BRD-K54095730","pert_iname":"CMPD-1","canonical_smiles":"Oc1ccc(NC(=O)CCCc2ccc(cc2)-c2ccccc2F)cc1","inchi_key":"ODYAQBDIXCVKAE-UHFFFAOYSA-N","target":"MAPK14","MOA":"P38 MAPK inhibitor","is_touchstone":1,"pubchem_cid":"11382492","chembl_id":"CHEMBL235658","molregno":399479,"PubChem_ID":11382492,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CMPD-1","MOAclue":"p38 MAPK inhibitor","mergeMOA":"P38 MAPK inhibitor; p38 MAPK inhibitor","t_gn_sym":"GNRHR; MAPK14","mergeTargets":"MAPK14; GNRHR","Ntar":2,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DSCAM interactions; Developmental Biology; Disease; ERK/MAPK targets; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Hormone ligand-binding receptors; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolism of RNA; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Signal Transduction; Signal amplification; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K74065929","pert_iname":"doramapimod","canonical_smiles":"Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C","inchi_key":"MVCOAUNKQVWQHZ-UHFFFAOYSA-N","target":"MAPK14; MAPK11; MAPK12","MOA":"P38 MAPK inhibitor","is_touchstone":0,"pubchem_cid":"156422","chembl_id":"CHEMBL103667","molregno":167995,"PubChem_ID":156422,"DrugBank_ID":"DB03044","pref_name":"DORAMAPIMOD","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2002,"usan_stem":"-imod","usan_stem_definition":"immunomodulators: mitogen-activated protein (MAP) kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"MAP kinase p38 alpha inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Allosteric MAPK14 inhibitor. In addition to MAPK11,  BIRB-796 has been shown to inhibit MAPK11, MAPK12 and MAPK13 (PMID:15755732).","NameAliasMer":"doramapimod","mergeMOA":"P38 MAPK inhibitor; MAP kinase p38 alpha inhibitor","mergeTargets":"MAPK14; MAPK11; MAPK12","Ntar":3,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DSCAM interactions; Developmental Biology; Disease; ERK/MAPK targets; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; Metabolism of RNA; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Negative regulation of MAPK pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K42452249","pert_iname":"EO-1428","canonical_smiles":"Cc1ccccc1C(=O)c1ccc(Nc2ccc(Br)cc2N)cc1Cl","inchi_key":"HDCLCHNAEZNGNV-UHFFFAOYSA-N","target":"MAPK14; MAPK11","MOA":"P38 MAPK inhibitor","is_touchstone":1,"pubchem_cid":"9801969","chembl_id":"CHEMBL347496","molregno":254800,"PubChem_ID":9801969,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EO-1428","MOAclue":"p38 MAPK inhibitor","mergeMOA":"P38 MAPK inhibitor; p38 MAPK inhibitor","t_gn_sym":"MAPK11; MAPK14","mergeTargets":"MAPK14; MAPK11","Ntar":2,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DSCAM interactions; Developmental Biology; Disease; ERK/MAPK targets; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolism of RNA; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K05464208","pert_iname":"JX-401","canonical_smiles":"COc1cc(SC)ccc1C(=O)N1CCC(Cc2ccccc2)CC1","inchi_key":"OMGLGPKQUFSRNN-UHFFFAOYSA-N","target":"MAPK14","MOA":"P38 MAPK inhibitor","is_touchstone":1,"pubchem_cid":"1126109","chembl_id":"CHEMBL1450144","molregno":874028,"PubChem_ID":1126109,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JX-401","MOAclue":"p38 MAPK inhibitor","mergeMOA":"P38 MAPK inhibitor; p38 MAPK inhibitor","t_gn_sym":"MAPK14","mergeTargets":"MAPK14","Ntar":1,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DSCAM interactions; Developmental Biology; Disease; ERK/MAPK targets; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolism of RNA; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K56195681","pert_iname":"losmapimod","canonical_smiles":"Cc1c(F)cc(cc1-c1ccc(cn1)C(=O)NCC(C)(C)C)C(=O)NC1CC1","inchi_key":"KKYABQBFGDZVNQ-UHFFFAOYSA-N","target":"MAPK14","MOA":"P38 MAPK inhibitor","NameAliasMer":"losmapimod","mergeMOA":"P38 MAPK inhibitor","mergeTargets":"MAPK14","Ntar":1,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DSCAM interactions; Developmental Biology; Disease; ERK/MAPK targets; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolism of RNA; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K06234293","pert_iname":"LY-364947","canonical_smiles":"c1[nH]nc(c1-c1ccnc2ccccc12)-c1ccccn1","inchi_key":"IBCXZJCWDGCXQT-UHFFFAOYSA-N","target":"TGFBR1","MOA":"P38 MAPK inhibitor; TGF beta receptor inhibitor","is_touchstone":1,"pubchem_cid":"447966","chembl_id":"CHEMBL261454","molregno":428708,"PubChem_ID":447966,"DrugBank_ID":"DB03921","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LY-364947","MOAclue":"TGF beta receptor inhibitor; p38 MAPK inhibitor","mergeMOA":"P38 MAPK inhibitor; TGF beta receptor inhibitor; p38 MAPK inhibitor","t_gn_sym":"TGFBR1","mergeTargets":"TGFBR1","Ntar":1,"isLAD":false,"Target_pathway":"Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of TGF-beta receptor signaling; Loss of Function of SMAD2/3 in Cancer; Loss of Function of TGFBR1 in Cancer; Loss of Function of TGFBR2 in Cancer; Metabolism of proteins; Post-translational protein modification; SMAD2/3 Phosphorylation Motif Mutants in Cancer; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 KD Mutants in Cancer; TGFBR1 LBD Mutants in Cancer; TGFBR2 Kinase Domain Mutants in Cancer; UCH proteinases; Ub-specific processing proteases"}
{"pert_id":"BRD-K95202259","pert_iname":"ML-3163","canonical_smiles":"C[S+](O)c1ccc(CSc2nc(c([nH]2)c3ccc(F)cc3)c4ccncc4)cc1","inchi_key":"ANMPJJNVRCURIU-UHFFFAOYSA-N","target":"MAPK14","MOA":"P38 MAPK inhibitor","is_touchstone":1,"pubchem_cid":"23748533","NameAliasMer":"ML-3163","MOAclue":"p38 MAPK inhibitor","mergeMOA":"P38 MAPK inhibitor; p38 MAPK inhibitor","t_gn_sym":"CYP2D6; CYP3A4; MAPK11; MAPK12; MAPK14","mergeTargets":"MAPK14; CYP2D6; CYP3A4; MAPK11; MAPK12","Ntar":5,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CD163 mediating an anti-inflammatory response; CYP2E1 reactions; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DSCAM interactions; Developmental Biology; Disease; ERK/MAPK targets; Fatty acids; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; Metabolism; Metabolism of RNA; Metabolism of lipids; Miscellaneous substrates; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Negative regulation of MAPK pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; Xenobiotics; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K95880107","pert_iname":"PH-797804","canonical_smiles":"CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O","inchi_key":"KCAJXIDMCNPGHZ-UHFFFAOYSA-N","target":"MAPK14","MOA":"P38 MAPK inhibitor","NameAliasMer":"PH-797804","mergeMOA":"P38 MAPK inhibitor","t_gn_sym":"MAPK14","mergeTargets":"MAPK14","Ntar":1,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DSCAM interactions; Developmental Biology; Disease; ERK/MAPK targets; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolism of RNA; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K54330070","pert_iname":"SB-202190","canonical_smiles":"Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1","inchi_key":"QHKYPYXTTXKZST-UHFFFAOYSA-N","target":"MAPK14","MOA":"P38 MAPK inhibitor","is_touchstone":1,"pubchem_cid":"5353940","NameAliasMer":"SB-202190","MOAclue":"p38 MAPK inhibitor","mergeMOA":"P38 MAPK inhibitor; p38 MAPK inhibitor","t_gn_sym":"AKT1; ALOX5; CHEK1; GSK3B; LCK; MAPK11; MAPK12; MAPK14; MAPK8; PRKCA; ROCK1; RPS6KB1; SGK1","mergeTargets":"MAPK14; AKT1; ALOX5; CHEK1; GSK3B; LCK; MAPK11; MAPK12; MAPK8; PRKCA; ROCK1; RPS6KB1; SGK1","Ntar":13,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Acetylcholine regulates insulin secretion; Activation of ATR in response to replication stress; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Arachidonic acid metabolism; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD163 mediating an anti-inflammatory response; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell surface interactions at the vascular wall; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downstream TCR signaling; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERK/MAPK targets; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FLT3 Signaling; FLT3 signaling through SRC family kinases; FOXO-mediated transcription; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; GPVI-mediated activation cascade; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; Hedgehog 'off' state; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Integration of energy metabolism; Integrin signaling; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Ion channel transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KSRP (KHSRP) binds and destabilizes mRNA; Killing mechanisms; Leishmania infection; Leishmania parasite growth and survival; M Phase; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MTOR signalling; Maturation of nucleoprotein; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NGF-stimulated transcription; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of MAPK pathway; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Opioid Signalling; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PCP/CE pathway; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Positive epigenetic regulation of rRNA expression; Potential therapeutics for SARS; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RNA Polymerase II Transcription; RND3 GTPase cycle; ROBO receptors bind AKAP5; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of HSF1-mediated heat shock response; Regulation of KIT signaling; Regulation of PTEN stability and activity; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Sensory Perception; Signal Transduction; Signal amplification; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by ERBB2; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signalling to ERKs; Signalling to RAS; Stimuli-sensing channels; Syndecan interactions; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; The role of Nef in HIV-1 replication and disease pathogenesis; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by E2F6; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translation of Structural Proteins; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Transport of small molecules; Truncations of AMER1 destabilize the destruction complex; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; WNT5:FZD7-mediated leishmania damping; WNT5A-dependent internalization of FZD4; activated TAK1 mediates p38 MAPK activation; eNOS activation; mTORC1-mediated signalling; p38MAPK events; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K99291625","pert_iname":"SB-203580","canonical_smiles":"CS(=O)(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4","inchi_key":"XEOVWJYINDYNSM-UHFFFAOYSA-N","target":"MAPK14; MAPK1; MAPK11","MOA":"P38 MAPK inhibitor","is_touchstone":0,"pubchem_cid":"176155","chembl_id":"CHEMBL10","molregno":250,"PubChem_ID":176155,"pref_name":"SB-203580","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-203580","MOAclue":"p38 MAPK inhibitor","mergeMOA":"P38 MAPK inhibitor; p38 MAPK inhibitor","t_gn_sym":"AKT1; ALOX5; CHEK1; CYP2D6; CYP3A4; GAK; GSK3B; LCK; MAPK10; MAPK11; MAPK12; MAPK14; MAPK8; MAPK9; PRKCA; RAF1; RIPK2; ROCK1; RPS6KB1; SGK1; SRC; TNF","mergeTargets":"MAPK14; MAPK1; MAPK11; AKT1; ALOX5; CHEK1; CYP2D6; CYP3A4; GAK; GSK3B; LCK; MAPK10; MAPK12; MAPK8; MAPK9; PRKCA; RAF1; RIPK2; ROCK1; RPS6KB1; SGK1; SRC; TNF","Ntar":23,"isLAD":true,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Acetylcholine regulates insulin secretion; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of ATR in response to replication stress; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of NMDA receptors and postsynaptic events; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Advanced glycosylation endproduct receptor signaling; Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Arachidonic acid metabolism; Autophagy; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Biological oxidations; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; CYP2E1 reactions; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Clathrin-mediated endocytosis; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Deubiquitination; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; Downstream TCR signaling; Downstream signal transduction; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Ephrin signaling; Epigenetic regulation of gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Estrogen-stimulated signaling through PRKCZ; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; FOXO-mediated transcription; Fatty acid metabolism; Fatty acids; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of apoptosome; Frs2-mediated activation; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; GAB1 signalosome; GLI3 is processed to GLI3R by the proteasome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gain-of-function MRAS complexes activate RAF signaling; Gap junction trafficking and regulation; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Golgi Associated Vesicle Biogenesis; Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; Hedgehog 'off' state; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infection with Mycobacterium tuberculosis; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Insulin receptor signalling cascade; Integration of energy metabolism; Integrin signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Ion channel transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KSRP (KHSRP) binds and destabilizes mRNA; Killing mechanisms; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; MTOR signalling; Macroautophagy; Maturation of nucleoprotein; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Miscellaneous substrates; Mitochondrial biogenesis; Mitophagy; Mitotic G1 phase and G1/S transition; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NCAM signaling for neurite out-growth; NGF-stimulated transcription; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear events stimulated by ALK signaling in cancer; Nuclear signaling by ERBB4; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PCP/CE pathway; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phase I - Functionalization of compounds; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Positive epigenetic regulation of rRNA expression; Post NMDA receptor activation events; Post-translational protein modification; Potential therapeutics for SARS; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Programmed Cell Death; Prolonged ERK activation events; RAB GEFs exchange GTP for GDP on RABs; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; RND3 GTPase cycle; ROBO receptors bind AKAP5; RSK activation; RUNX2 regulates bone development; RUNX2 regulates genes involved in cell migration; RUNX2 regulates osteoblast differentiation; Rab regulation of trafficking; Rap1 signalling; Receptor Mediated Mitophagy; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling pathway of L1; Regulation of HSF1-mediated heat shock response; Regulation of KIT signaling; Regulation of PTEN gene transcription; Regulation of PTEN stability and activity; Regulation of RUNX1 Expression and Activity; Regulation of RUNX2 expression and activity; Regulation of RUNX3 expression and activity; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of actin dynamics for phagocytic cup formation; Regulation of beta-cell development; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of the apoptosome activity; Response of Mtb to phagocytosis; Response to elevated platelet cytosolic Ca2+; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SHC1 events in ERBB2 signaling; SHOC2 M1731 mutant abolishes MRAS complex function; Selective autophagy; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signal amplification; Signal attenuation; Signal regulatory protein family interactions; Signal transduction by L1; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by BRAF and RAF1 fusions; Signaling by CTNNB1 phospho-site mutants; Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MAP2K mutants; Signaling by MAPK mutants; Signaling by MET; Signaling by MRAS-complex mutants; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Spry regulation of FGF signaling; Stimuli-sensing channels; Suppression of apoptosis; Syndecan interactions; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); T41 mutants of beta-catenin aren't phosphorylated; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TCR signaling; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by E2F6; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; Translation of Structural Proteins; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Transport of small molecules; Truncations of AMER1 destabilize the destruction complex; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; WNT5:FZD7-mediated leishmania damping; WNT5A-dependent internalization of FZD4; Xenobiotics; activated TAK1 mediates p38 MAPK activation; eNOS activation; mTORC1-mediated signalling; p130Cas linkage to MAPK signaling for integrins; p38MAPK events; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB; phospho-PLA2 pathway; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-A37704979","pert_iname":"SB-203580","canonical_smiles":"CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1","inchi_key":"CDMGBJANTYXAIV-UHFFFAOYSA-N","target":"MAPK14; MAPK1; MAPK11","MOA":"P38 MAPK inhibitor","is_touchstone":0,"pubchem_cid":"176155","chembl_id":"CHEMBL10","molregno":250,"PubChem_ID":176155,"pref_name":"SB-203580","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-203580","MOAclue":"p38 MAPK inhibitor","mergeMOA":"P38 MAPK inhibitor; p38 MAPK inhibitor","t_gn_sym":"AKT1; ALOX5; CHEK1; CYP2D6; CYP3A4; GAK; GSK3B; LCK; MAPK10; MAPK11; MAPK12; MAPK14; MAPK8; MAPK9; PRKCA; RAF1; RIPK2; ROCK1; RPS6KB1; SGK1; SRC; TNF","mergeTargets":"MAPK14; MAPK1; MAPK11; AKT1; ALOX5; CHEK1; CYP2D6; CYP3A4; GAK; GSK3B; LCK; MAPK10; MAPK12; MAPK8; MAPK9; PRKCA; RAF1; RIPK2; ROCK1; RPS6KB1; SGK1; SRC; TNF","Ntar":23,"isLAD":true,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Acetylcholine regulates insulin secretion; Activated NTRK2 signals through FYN; Activated NTRK3 signals through PI3K; Activation of ATR in response to replication stress; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of NMDA receptors and postsynaptic events; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Advanced glycosylation endproduct receptor signaling; Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Arachidonic acid metabolism; Autophagy; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Biological oxidations; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; CYP2E1 reactions; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Clathrin-mediated endocytosis; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Depolymerisation of the Nuclear Lamina; Deubiquitination; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of ERBB4 signaling; Downstream TCR signaling; Downstream signal transduction; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Ephrin signaling; Epigenetic regulation of gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Estrogen-stimulated signaling through PRKCZ; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling through SRC family kinases; FOXO-mediated transcription; Fatty acid metabolism; Fatty acids; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of apoptosome; Frs2-mediated activation; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; GAB1 signalosome; GLI3 is processed to GLI3R by the proteasome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gain-of-function MRAS complexes activate RAF signaling; Gap junction trafficking and regulation; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Golgi Associated Vesicle Biogenesis; Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; Hedgehog 'off' state; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infection with Mycobacterium tuberculosis; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Insulin receptor signalling cascade; Integration of energy metabolism; Integrin signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Ion channel transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KSRP (KHSRP) binds and destabilizes mRNA; Killing mechanisms; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; Long-term potentiation; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; MTOR signalling; Macroautophagy; Maturation of nucleoprotein; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Miscellaneous substrates; Mitochondrial biogenesis; Mitophagy; Mitotic G1 phase and G1/S transition; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NCAM signaling for neurite out-growth; NGF-stimulated transcription; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nuclear events stimulated by ALK signaling in cancer; Nuclear signaling by ERBB4; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PCP/CE pathway; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phase I - Functionalization of compounds; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Positive epigenetic regulation of rRNA expression; Post NMDA receptor activation events; Post-translational protein modification; Potential therapeutics for SARS; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Programmed Cell Death; Prolonged ERK activation events; RAB GEFs exchange GTP for GDP on RABs; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; RND3 GTPase cycle; ROBO receptors bind AKAP5; RSK activation; RUNX2 regulates bone development; RUNX2 regulates genes involved in cell migration; RUNX2 regulates osteoblast differentiation; Rab regulation of trafficking; Rap1 signalling; Receptor Mediated Mitophagy; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling pathway of L1; Regulation of HSF1-mediated heat shock response; Regulation of KIT signaling; Regulation of PTEN gene transcription; Regulation of PTEN stability and activity; Regulation of RUNX1 Expression and Activity; Regulation of RUNX2 expression and activity; Regulation of RUNX3 expression and activity; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of actin dynamics for phagocytic cup formation; Regulation of beta-cell development; Regulation of commissural axon pathfinding by SLIT and ROBO; Regulation of gap junction activity; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of the apoptosome activity; Response of Mtb to phagocytosis; Response to elevated platelet cytosolic Ca2+; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SHC1 events in ERBB2 signaling; SHOC2 M1731 mutant abolishes MRAS complex function; Selective autophagy; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signal amplification; Signal attenuation; Signal regulatory protein family interactions; Signal transduction by L1; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by BRAF and RAF1 fusions; Signaling by CTNNB1 phospho-site mutants; Signaling by EGFR; Signaling by ERBB2; Signaling by ERBB4; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by MAP2K mutants; Signaling by MAPK mutants; Signaling by MET; Signaling by MRAS-complex mutants; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Spry regulation of FGF signaling; Stimuli-sensing channels; Suppression of apoptosis; Syndecan interactions; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); T41 mutants of beta-catenin aren't phosphorylated; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TCR signaling; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; The role of Nef in HIV-1 replication and disease pathogenesis; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by E2F6; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; Translation of Structural Proteins; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Transport of small molecules; Truncations of AMER1 destabilize the destruction complex; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; WNT5:FZD7-mediated leishmania damping; WNT5A-dependent internalization of FZD4; Xenobiotics; activated TAK1 mediates p38 MAPK activation; eNOS activation; mTORC1-mediated signalling; p130Cas linkage to MAPK signaling for integrins; p38MAPK events; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB; phospho-PLA2 pathway; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K82091397","pert_iname":"SB-239063","canonical_smiles":"COc1nccc(n1)-c1c(ncn1[C@H]1CC[C@H](O)CC1)-c1ccc(F)cc1","inchi_key":"ZQUSFAUAYSEREK-WKILWMFISA-N","target":"MAPK14; MAPK11","MOA":"P38 MAPK inhibitor","is_touchstone":1,"pubchem_cid":"5166","chembl_id":"CHEMBL256835","molregno":435217,"PubChem_ID":5166,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-239063","MOAclue":"p38 MAPK inhibitor","mergeMOA":"P38 MAPK inhibitor; p38 MAPK inhibitor","t_gn_sym":"MAPK11; MAPK14; TNF","mergeTargets":"MAPK14; MAPK11; TNF","Ntar":3,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DSCAM interactions; Death Receptor Signalling; Developmental Biology; Disease; ERK/MAPK targets; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolism of RNA; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional regulation of white adipocyte differentiation; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K98143437","pert_iname":"SB-239063","canonical_smiles":"COc1nccc(n1)c2c(ncn2C3CCC(O)CC3)c4ccc(F)cc4","inchi_key":"ZQUSFAUAYSEREK-UHFFFAOYSA-N","target":"MAPK14; MAPK11","MOA":"P38 MAPK inhibitor","is_touchstone":1,"pubchem_cid":"5166","chembl_id":"CHEMBL256835","molregno":435217,"PubChem_ID":5166,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-239063","MOAclue":"p38 MAPK inhibitor","mergeMOA":"P38 MAPK inhibitor; p38 MAPK inhibitor","t_gn_sym":"MAPK11; MAPK14; TNF","mergeTargets":"MAPK14; MAPK11; TNF","Ntar":3,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DSCAM interactions; Death Receptor Signalling; Developmental Biology; Disease; ERK/MAPK targets; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolism of RNA; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional regulation of white adipocyte differentiation; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K85871428","pert_iname":"SC-68376","canonical_smiles":"Cc1nc(c(o1)c2ccncc2)c3ccccc3","inchi_key":"BHWCZLOXTLWZAQ-UHFFFAOYSA-N","target":"MAPK14","MOA":"P38 MAPK inhibitor","is_touchstone":1,"pubchem_cid":"5174","chembl_id":"CHEMBL36450","molregno":50155,"PubChem_ID":5174,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SC-68376","MOAclue":"p38 MAPK inhibitor","mergeMOA":"P38 MAPK inhibitor; p38 MAPK inhibitor","t_gn_sym":"MAPK14","mergeTargets":"MAPK14","Ntar":1,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DSCAM interactions; Developmental Biology; Disease; ERK/MAPK targets; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolism of RNA; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K91904471","pert_iname":"SD-169","canonical_smiles":"NC(=O)c1ccc2[nH]ccc2c1","inchi_key":"GQMYQEAXTITUAE-UHFFFAOYSA-N","target":"MAPK14","MOA":"P38 MAPK inhibitor","is_touchstone":1,"pubchem_cid":"14973220","chembl_id":"CHEMBL1435541","molregno":859425,"PubChem_ID":14973220,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SD-169","MOAclue":"p38 MAPK inhibitor","mergeMOA":"P38 MAPK inhibitor; p38 MAPK inhibitor","t_gn_sym":"MAPK14","mergeTargets":"MAPK14","Ntar":1,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DSCAM interactions; Developmental Biology; Disease; ERK/MAPK targets; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolism of RNA; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K83607951","pert_iname":"skepinone-l","canonical_smiles":"OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)cc4F)ccc3C(=O)c2c1","inchi_key":"HXMGCTFLLWPVFM-GOSISDBHSA-N","target":"MAPK14","MOA":"P38 MAPK inhibitor","NameAliasMer":"skepinone-l","mergeMOA":"P38 MAPK inhibitor","mergeTargets":"MAPK14","Ntar":1,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DSCAM interactions; Developmental Biology; Disease; ERK/MAPK targets; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolism of RNA; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K52751261","pert_iname":"TAK-715","canonical_smiles":"CCc1nc(c(s1)-c1ccnc(NC(=O)c2ccccc2)c1)-c1cccc(C)c1","inchi_key":"HEKAIDKUDLCBRU-UHFFFAOYSA-N","target":"MAPK14","MOA":"P38 MAPK inhibitor","is_touchstone":1,"pubchem_cid":"9952773","chembl_id":"CHEMBL363648","molregno":328880,"PubChem_ID":9952773,"pref_name":"TAK-715","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"MAP kinase p38 alpha inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"TAK-715","MOAclue":"p38 MAPK inhibitor","mergeMOA":"P38 MAPK inhibitor; p38 MAPK inhibitor; MAP kinase p38 alpha inhibitor","t_gn_sym":"MAPK14; TNF","mergeTargets":"MAPK14; TNF","Ntar":2,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DSCAM interactions; Death Receptor Signalling; Developmental Biology; Disease; ERK/MAPK targets; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolism of RNA; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional regulation of white adipocyte differentiation; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K17555800","pert_iname":"talmapimod","canonical_smiles":"C[C@H]1CN([C@H](C)CN1Cc1ccc(F)cc1)C(=O)c1cc2c(cn(C)c2cc1Cl)C(=O)C(=O)N(C)C","inchi_key":"ZMELOYOKMZBMRB-DLBZAZTESA-N","target":"MAPK14","MOA":"P38 MAPK inhibitor","NameAliasMer":"talmapimod","mergeMOA":"P38 MAPK inhibitor","t_gn_sym":"COX2; IL1B; MAPK11; MAPK14; TNF","mergeTargets":"MAPK14; COX2; IL1B; MAPK11; TNF","Ntar":5,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DSCAM interactions; Death Receptor Signalling; Developmental Biology; Disease; ERK/MAPK targets; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolism of RNA; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulated Necrosis; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional regulation of white adipocyte differentiation; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K07736136","pert_iname":"VX-702","canonical_smiles":"NC(=O)N(c1ccc(C(N)=O)c(n1)-c1ccc(F)cc1F)c1c(F)cccc1F","inchi_key":"FYSRKRZDBHOFAY-UHFFFAOYSA-N","target":"MAPK14","MOA":"P38 MAPK inhibitor","is_touchstone":1,"pubchem_cid":"10341154","chembl_id":"CHEMBL1090090","molregno":619385,"PubChem_ID":10341154,"DrugBank_ID":"DB05470","pref_name":"VX-702","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"MAP kinase p38 alpha inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Also potent inhibitor of MAPK11","NameAliasMer":"VX-702","MOAclue":"p38 MAPK inhibitor","mergeMOA":"P38 MAPK inhibitor; p38 MAPK inhibitor; MAP kinase p38 alpha inhibitor","t_gn_sym":"IL1B; IL6; MAPK11; MAPK12; MAPK14; NLK; TNF","mergeTargets":"MAPK14; IL1B; IL6; MAPK11; MAPK12; NLK; TNF","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Ca2+ pathway; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DSCAM interactions; Death Receptor Signalling; Developmental Biology; Disease; ERK/MAPK targets; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism of RNA; Metabolism of proteins; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Negative regulation of MAPK pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulated Necrosis; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signalling to ERKs; Signalling to RAS; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K91900765","pert_iname":"VX-745","canonical_smiles":"Fc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1","inchi_key":"VEPKQEUBKLEPRA-UHFFFAOYSA-N","target":"MAPK14","MOA":"P38 MAPK inhibitor","is_touchstone":1,"pubchem_cid":"3038525","chembl_id":"CHEMBL119385","molregno":193962,"PubChem_ID":3038525,"DrugBank_ID":"DB07138","pref_name":"NEFLAMAPIMOD","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2016,"usan_stem":"-imod","usan_stem_definition":"immunomodulators: mitogen-activated protein (MAP) kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"MAP kinase p38 alpha inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"VX-745","MOAclue":"p38 MAPK inhibitor","mergeMOA":"P38 MAPK inhibitor; p38 MAPK inhibitor; MAP kinase p38 alpha inhibitor","t_gn_sym":"MAPK11; MAPK12; MAPK14","mergeTargets":"MAPK14; MAPK11; MAPK12","Ntar":3,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DSCAM interactions; Developmental Biology; Disease; ERK/MAPK targets; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; Metabolism of RNA; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Negative regulation of MAPK pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K24681473","pert_iname":"YM-155","canonical_smiles":"COCC[n+]1c(C)n(Cc2cnccn2)c2c1C(=O)c1ccccc1C2=O","inchi_key":"OTSOOHRUMBRSHZ-UHFFFAOYSA-N","target":"BIRC5","MOA":"Survivin inhibitor","is_touchstone":1,"pubchem_cid":"10126189","chembl_id":"CHEMBL2110734","molregno":1383174,"PubChem_ID":10126189,"pref_name":"SEPANTRONIUM","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2011,"usan_stem":"-onium","usan_stem_definition":"quaternary ammonium derivatives","withdrawn_flag":0,"NameAliasMer":"YM-155","MOAclue":"Survivin inhibitor","mergeMOA":"Survivin inhibitor","t_gn_sym":"BIRC5","mergeTargets":"BIRC5","Ntar":1,"isLAD":false,"Target_pathway":"Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cytokine Signaling in Immune system; EML4 and NUDC in mitotic spindle formation; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Neddylation; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Resolution of Sister Chromatid Cohesion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signaling by Interleukins; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TP53 Regulates Transcription of Cell Death Genes; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K76703230","pert_iname":"YM-155","canonical_smiles":"COCCn1c2c(C(=O)c3ccccc3C2=O)[n+](Cc2cnccn2)c1C","inchi_key":"OTSOOHRUMBRSHZ-UHFFFAOYSA-N","target":"BIRC5","MOA":"Survivin inhibitor","is_touchstone":1,"pubchem_cid":"10126189","chembl_id":"CHEMBL2110734","molregno":1383174,"PubChem_ID":10126189,"pref_name":"SEPANTRONIUM","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2011,"usan_stem":"-onium","usan_stem_definition":"quaternary ammonium derivatives","withdrawn_flag":0,"NameAliasMer":"YM-155","MOAclue":"Survivin inhibitor","mergeMOA":"Survivin inhibitor","t_gn_sym":"BIRC5","mergeTargets":"BIRC5","Ntar":1,"isLAD":false,"Target_pathway":"Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cytokine Signaling in Immune system; EML4 and NUDC in mitotic spindle formation; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Neddylation; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Resolution of Sister Chromatid Cohesion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signaling by Interleukins; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TP53 Regulates Transcription of Cell Death Genes; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-A10012892","pert_iname":"argatroban","canonical_smiles":"C[C@@H]1CCN([C@@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12","inchi_key":"KXNPVXPOPUZYGB-YZYLHUITSA-N","target":"F2","MOA":"Thrombin inhibitor","is_touchstone":1,"pubchem_cid":"92722","chembl_id":"CHEMBL1166","molregno":188815,"PubChem_ID":92722,"DrugBank_ID":"DB00278","pref_name":"ARGATROBAN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2000,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"usan_stem":"-troban","usan_stem_definition":"antithrombotics (thromboxane A2 receptor antagonists)","indication_class":"Anticoagulant","withdrawn_flag":0,"mechanism_of_action":"Thrombin inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"argatroban","MOAclue":"Thrombin inhibitor","mergeMOA":"Thrombin inhibitor","t_gn_sym":"CYP3A5; F2; SELP","mergeTargets":"F2; CYP3A5; SELP","Ntar":3,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cell surface interactions at the vascular wall; Class A/1 (Rhodopsin-like receptors); Common Pathway of Fibrin Clot Formation; Complement cascade; Cytochrome P450 - arranged by substrate type; Defective F8 cleavage by thrombin; Defective factor VIII causes hemophilia A; Defective factor XII causes hereditary angioedema; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Formation of Fibrin Clot (Clotting Cascade); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Immune System; Innate Immune System; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of proteins; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Regulation of Complement cascade; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Removal of aminoterminal propeptides from gamma-carboxylated proteins; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by GPCR; Thrombin signalling through proteinase activated receptors (PARs); Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Xenobiotics"}
{"pert_id":"BRD-A48261811","pert_iname":"argatroban","canonical_smiles":"C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2CC(C)CNc12","inchi_key":"KXNPVXPOPUZYGB-IOVMHBDKSA-N","target":"F2","MOA":"Thrombin inhibitor","is_touchstone":1,"pubchem_cid":"92722","chembl_id":"CHEMBL1166","molregno":188815,"PubChem_ID":92722,"DrugBank_ID":"DB00278","pref_name":"ARGATROBAN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2000,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"usan_stem":"-troban","usan_stem_definition":"antithrombotics (thromboxane A2 receptor antagonists)","indication_class":"Anticoagulant","withdrawn_flag":0,"mechanism_of_action":"Thrombin inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"argatroban","MOAclue":"Thrombin inhibitor","mergeMOA":"Thrombin inhibitor","t_gn_sym":"CYP3A5; F2; SELP","mergeTargets":"F2; CYP3A5; SELP","Ntar":3,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cell surface interactions at the vascular wall; Class A/1 (Rhodopsin-like receptors); Common Pathway of Fibrin Clot Formation; Complement cascade; Cytochrome P450 - arranged by substrate type; Defective F8 cleavage by thrombin; Defective factor VIII causes hemophilia A; Defective factor XII causes hereditary angioedema; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Formation of Fibrin Clot (Clotting Cascade); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Immune System; Innate Immune System; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of proteins; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Regulation of Complement cascade; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Removal of aminoterminal propeptides from gamma-carboxylated proteins; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by GPCR; Thrombin signalling through proteinase activated receptors (PARs); Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Xenobiotics"}
{"pert_id":"BRD-K38168441","pert_iname":"dabigatran","canonical_smiles":"Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1","inchi_key":"YBSJFWOBGCMAKL-UHFFFAOYSA-N","target":"F2","MOA":"Thrombin inhibitor","NameAliasMer":"dabigatran","mergeMOA":"Thrombin inhibitor","mergeTargets":"F2","Ntar":1,"isLAD":false,"Target_pathway":"Cell surface interactions at the vascular wall; Class A/1 (Rhodopsin-like receptors); Common Pathway of Fibrin Clot Formation; Complement cascade; Defective F8 cleavage by thrombin; Defective factor VIII causes hemophilia A; Defective factor XII causes hereditary angioedema; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Formation of Fibrin Clot (Clotting Cascade); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Immune System; Innate Immune System; Intrinsic Pathway of Fibrin Clot Formation; Metabolism of proteins; Peptide ligand-binding receptors; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Regulation of Complement cascade; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Removal of aminoterminal propeptides from gamma-carboxylated proteins; Signal Transduction; Signaling by GPCR; Thrombin signalling through proteinase activated receptors (PARs); Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus"}
{"pert_id":"BRD-K57041787","pert_iname":"dabigatran-etexilate","canonical_smiles":"CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1","inchi_key":"KSGXQBZTULBEEQ-UHFFFAOYSA-N","target":"F2","MOA":"Thrombin inhibitor; Serine protease inhibitor","NameAliasMer":"dabigatran-etexilate","mergeMOA":"Thrombin inhibitor; Serine protease inhibitor","mergeTargets":"F2","Ntar":1,"isLAD":false,"Target_pathway":"Cell surface interactions at the vascular wall; Class A/1 (Rhodopsin-like receptors); Common Pathway of Fibrin Clot Formation; Complement cascade; Defective F8 cleavage by thrombin; Defective factor VIII causes hemophilia A; Defective factor XII causes hereditary angioedema; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Formation of Fibrin Clot (Clotting Cascade); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Immune System; Innate Immune System; Intrinsic Pathway of Fibrin Clot Formation; Metabolism of proteins; Peptide ligand-binding receptors; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Regulation of Complement cascade; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Removal of aminoterminal propeptides from gamma-carboxylated proteins; Signal Transduction; Signaling by GPCR; Thrombin signalling through proteinase activated receptors (PARs); Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus"}
{"pert_id":"BRD-K73824630","pert_iname":"skatole","canonical_smiles":"Cc1c[nH]c2ccccc12","inchi_key":"ZFRKQXVRDFCRJG-UHFFFAOYSA-N","target":"CYP2F1","MOA":"Thrombin inhibitor","is_touchstone":1,"pubchem_cid":"6736","chembl_id":"CHEMBL1329793","molregno":753677,"PubChem_ID":6736,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"skatole","MOAclue":"Thrombin inhibitor","mergeMOA":"Thrombin inhibitor","t_gn_sym":"F2","mergeTargets":"CYP2F1; F2","Ntar":2,"isLAD":false,"Target_pathway":"Biological oxidations; CYP2E1 reactions; Cell surface interactions at the vascular wall; Class A/1 (Rhodopsin-like receptors); Common Pathway of Fibrin Clot Formation; Complement cascade; Cytochrome P450 - arranged by substrate type; Defective F8 cleavage by thrombin; Defective factor VIII causes hemophilia A; Defective factor XII causes hereditary angioedema; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Fatty acids; Formation of Fibrin Clot (Clotting Cascade); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Immune System; Innate Immune System; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of proteins; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Regulation of Complement cascade; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Removal of aminoterminal propeptides from gamma-carboxylated proteins; Signal Transduction; Signaling by GPCR; Thrombin signalling through proteinase activated receptors (PARs); Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Xenobiotics"}
{"pert_id":"BRD-K73504359","pert_iname":"bivalirudin","canonical_smiles":"CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(O)=O","inchi_key":"OIRCOABEOLEUMC-GEJPAHFPSA-N","target":"F2","MOA":"Thrombin inhibitor","NameAliasMer":"bivalirudin","mergeMOA":"Thrombin inhibitor","mergeTargets":"F2","Ntar":1,"isLAD":false,"Target_pathway":"Cell surface interactions at the vascular wall; Class A/1 (Rhodopsin-like receptors); Common Pathway of Fibrin Clot Formation; Complement cascade; Defective F8 cleavage by thrombin; Defective factor VIII causes hemophilia A; Defective factor XII causes hereditary angioedema; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Formation of Fibrin Clot (Clotting Cascade); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Immune System; Innate Immune System; Intrinsic Pathway of Fibrin Clot Formation; Metabolism of proteins; Peptide ligand-binding receptors; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Regulation of Complement cascade; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Removal of aminoterminal propeptides from gamma-carboxylated proteins; Signal Transduction; Signaling by GPCR; Thrombin signalling through proteinase activated receptors (PARs); Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus"}
{"pert_id":"BRD-K75024268","pert_iname":"lesinurad","canonical_smiles":"OC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12","inchi_key":"FGQFOYHRJSUHMR-UHFFFAOYSA-N","target":"SLC22A12","MOA":"Uric acid diuretic","NameAliasMer":"lesinurad","mergeMOA":"Uric acid diuretic","t_gn_sym":"SLC22A11; SLC22A12","mergeTargets":"SLC22A12; SLC22A11","Ntar":2,"isLAD":false,"Target_pathway":"Defective SLC22A12 causes renal hypouricemia 1 (RHUC1); Disease; Disorders of transmembrane transporters; Organic anion transport; Organic cation/anion/zwitterion transport; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K95237249","pert_iname":"probenecid","canonical_smiles":"CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(O)=O","inchi_key":"DBABZHXKTCFAPX-UHFFFAOYSA-N","target":"SLC22A11; SLC22A6; SLC22A8","MOA":"Uricosuric blocker","is_touchstone":1,"pubchem_cid":"4911","chembl_id":"CHEMBL897","molregno":77474,"PubChem_ID":4911,"DrugBank_ID":"DB01032","pref_name":"PROBENECID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1951,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Uricosuric","withdrawn_flag":0,"mechanism_of_action":"Solute carrier family 22 member 11 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"probenecid","MOAclue":"Uricosuric blocker","mergeMOA":"Uricosuric blocker; Solute carrier family 22 member 11 inhibitor","t_gn_sym":"ABCC1; ABCC4; CYP2C9; OAT; PANX1; SLC22A11; SLC22A12; SLC22A6; SLC22A8; SLCO1C1; TAS2R16; TRPV2","mergeTargets":"SLC22A11; SLC22A6; SLC22A8; ABCC1; ABCC4; CYP2C9; OAT; PANX1; SLC22A12; SLCO1C1; TAS2R16; TRPV2","Ntar":12,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class C/3 (Metabotropic glutamate/pheromone receptors); Cobalamin (Cbl, vitamin B12) transport and metabolism; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective SLC22A12 causes renal hypouricemia 1 (RHUC1); Disease; Disorders of transmembrane transporters; Electric Transmission Across Gap Junctions; Fatty acid metabolism; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Glutamate and glutamine metabolism; Heme degradation; Hemostasis; Immune System; Inflammasomes; Innate Immune System; Ion channel transport; Metabolism; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of porphyrins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neuronal System; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organic anion transport; Organic cation/anion/zwitterion transport; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Response to elevated platelet cytosolic Ca2+; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Stimuli-sensing channels; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TRP channels; The NLRP3 inflammasome; Transmission across Electrical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Xenobiotics"}
{"pert_id":"BRD-A36217750","pert_iname":"sulfinpyrazone","canonical_smiles":"O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c1ccccc1)c1ccccc1","inchi_key":"MBGGBVCUIVRRBF-UHFFFAOYSA-N","target":"SLC22A12; ABCC1","MOA":"Uricosuric blocker","is_touchstone":1,"pubchem_cid":"5342","chembl_id":"CHEMBL832","molregno":60232,"PubChem_ID":5342,"DrugBank_ID":"DB01138","pref_name":"SULFINPYRAZONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1959,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Uricosuric","withdrawn_flag":0,"mechanism_of_action":"Solute carrier family 22 member 12 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"sulfinpyrazone","MOAclue":"Uricosuric blocker","mergeMOA":"Uricosuric blocker; Solute carrier family 22 member 12 inhibitor","t_gn_sym":"ABCC1; ABCC2; ABCC5; FPR1; NR1I2; SLC22A12","mergeTargets":"SLC22A12; ABCC1; ABCC2; ABCC5; FPR1; NR1I2","Ntar":6,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Arachidonic acid metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cobalamin (Cbl, vitamin B12) transport and metabolism; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Defective ABCC2 causes DJS; Defective SLC22A12 causes renal hypouricemia 1 (RHUC1); Disease; Disorders of transmembrane transporters; Fatty acid metabolism; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycosaminoglycan metabolism; Heme degradation; Hyaluronan biosynthesis and export; Hyaluronan metabolism; Immune System; Innate Immune System; Interleukin-10 signaling; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neutrophil degranulation; Nuclear Receptor transcription pathway; Organic anion transport; Organic cation/anion/zwitterion transport; Peptide ligand-binding receptors; Post-translational protein modification; RNA Polymerase II Transcription; SLC transporter disorders; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Synthesis of Leukotrienes (LT) and Eoxins (EX); Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K97746869","pert_iname":"chlorpropamide","canonical_smiles":"CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1","inchi_key":"RKWGIWYCVPQPMF-UHFFFAOYSA-N","target":"ABCC8","MOA":"ATP channel blocker","NameAliasMer":"chlorpropamide","mergeMOA":"ATP channel blocker","t_gn_sym":"ABCC8; KCNJ10","mergeTargets":"ABCC8; KCNJ10","Ntar":2,"isLAD":false,"Target_pathway":"ABC transporter disorders; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Defective ABCC8 can cause hypo- and hyper-glycemias; Disease; Disorders of transmembrane transporters; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Inwardly rectifying K+ channels; Metabolism; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Potassium transport channels; Regulation of insulin secretion; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A61154809","pert_iname":"gliclazide","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1","inchi_key":"BOVGTQGAOIONJV-UHFFFAOYSA-N","target":"ABCC8","MOA":"ATP channel blocker; Insulin secretagogue","is_touchstone":0,"pubchem_cid":"3475","chembl_id":"CHEMBL427216","molregno":346895,"PubChem_ID":3475,"DrugBank_ID":"DB01120","pref_name":"GLICLAZIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"gli-","usan_stem_definition":"antihyperglycemics","withdrawn_flag":0,"NameAliasMer":"gliclazide","mergeMOA":"ATP channel blocker; Insulin secretagogue","t_gn_sym":"ABCC8; KCNJ1; KCNJ11; VEGFA","mergeTargets":"ABCC8; KCNJ1; KCNJ11; VEGFA","Ntar":4,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Cardiac conduction; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Integration of energy metabolism; Interleukin-4 and Interleukin-13 signaling; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Muscle contraction; Neuronal System; Platelet activation, signaling and aggregation; Platelet degranulation; Potassium Channels; Potassium transport channels; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of gene expression by Hypoxia-inducible Factor; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; Signal Transduction; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport of small molecules; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K85119730","pert_iname":"tolbutamide","canonical_smiles":"CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1","inchi_key":"JLRGJRBPOGGCBT-UHFFFAOYSA-N","target":"KCNJ11; ABCC8","MOA":"ATP channel blocker","is_touchstone":1,"pubchem_cid":"5505","chembl_id":"CHEMBL782","molregno":46726,"PubChem_ID":5505,"DrugBank_ID":"DB01124","pref_name":"TOLBUTAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1961,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antidiabetic,Diagnostic Aid (diabetes)","withdrawn_flag":0,"mechanism_of_action":"Sulfonylurea receptor 1, Kir6.2 blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"tolbutamide","MOAclue":"ATP channel blocker","mergeMOA":"ATP channel blocker; Sulfonylurea receptor 1, Kir6.2 blocker","t_gn_sym":"ABCC8; CYP2B6; CYP2C8; CYP2C9; KCNJ1; KCNJ11; KCNJ8","mergeTargets":"KCNJ11; ABCC8; CYP2B6; CYP2C8; CYP2C9; KCNJ1; KCNJ8","Ntar":7,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; Fatty acid metabolism; Fatty acids; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Metabolism of lipids; Muscle contraction; Neuronal System; Phase I - Functionalization of compounds; Potassium Channels; Potassium transport channels; Regulation of insulin secretion; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-A99117172","pert_iname":"hydroxychloroquine","canonical_smiles":"CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12","inchi_key":"XXSMGPRMXLTPCZ-UHFFFAOYSA-N","target":"TLR7; TLR9","MOA":"Anti-malarial agent","is_touchstone":0,"pubchem_cid":"3652","chembl_id":"CHEMBL1535","molregno":429737,"PubChem_ID":3652,"DrugBank_ID":"DB01611","pref_name":"HYDROXYCHLOROQUINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1955,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antimalarial; Suppressant (lupus erythematosus)","withdrawn_flag":0,"NameAliasMer":"hydroxychloroquine","mergeMOA":"Anti-malarial agent","t_gn_sym":"TLR7; TLR9","mergeTargets":"TLR7; TLR9","Ntar":2,"isLAD":false,"Target_pathway":"Disease; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; MyD88 dependent cascade initiated on endosome; PI3K Cascade; Potential therapeutics for SARS; SARS-CoV Infections; Signal Transduction; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR"}
{"pert_id":"BRD-K10670311","pert_iname":"sulfasalazine","canonical_smiles":"OC(=O)c1cc(ccc1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1","inchi_key":"NCEXYHBECQHGNR-QZQOTICOSA-N","target":"ALOX5; PTGS1; PTGS2","MOA":"Anti-rheumatic drug; NFKB pathway inhibitor","is_touchstone":1,"pubchem_cid":"5359476","NameAliasMer":"sulfasalazine","MOAclue":"Antirheumatic; NFkB pathway inhibitor","mergeMOA":"Anti-rheumatic drug; NFKB pathway inhibitor; Antirheumatic; NFkB pathway inhibitor","t_gn_sym":"ACAT1; ALOX5; CHUK; CRP; IKBKB; MPO; NAT2; NFKB2; NFKBIA; PLA2G1B; PPARG; SLC46A1; SLC7A11; TBXAS1; TNF","mergeTargets":"ALOX5; PTGS1; PTGS2; ACAT1; CHUK; CRP; IKBKB; MPO; NAT2; NFKB2; NFKBIA; PLA2G1B; PPARG; SLC46A1; SLC7A11; TBXAS1; TNF","Ntar":17,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Acetylation; Activation of NF-kappaB in B cells; Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Adaptive Immune System; Amino acid transport across the plasma membrane; Antigen processing-Cross presentation; Arachidonic acid metabolism; Basigin interactions; Biological oxidations; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Branched-chain amino acid catabolism; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; COX reactions; Cell recruitment (pro-inflammatory response); Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class I MHC mediated antigen processing & presentation; Classical antibody-mediated complement activation; Complement cascade; Constitutive Signaling by AKT1 E17K in Cancer; Creation of C4 and C2 activators; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Defective TBXAS1 causes GHDD; Deubiquitination; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; Eicosanoids; Events associated with phagocytolytic activity of PMN cells; FCERI mediated NF-kB activation; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Heme signaling; Hemostasis; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Initial triggering of complement; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Iron uptake and transport; Ketone body metabolism; Leishmania infection; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MECP2 regulates transcription factors; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amino acids and derivatives; Metabolism of folate and pterines; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NIK-->noncanonical NF-kB signaling; NOD1/2 Signaling Pathway; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Receptor transcription pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PKMTs methylate histone lysines; PPARA activates gene expression; PTEN Regulation; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Phospholipid metabolism; Post-translational protein modification; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulation of PTEN gene transcription; Regulation of TNFR1 signaling; Regulation of lipid metabolism by PPARalpha; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of 5-eicosatetraenoic acids; Synthesis of Ketone Bodies; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); Synthesis of PA; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Ub-specific processing proteases; Utilization of Ketone Bodies; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A32349859","pert_iname":"methyl-angolensate","canonical_smiles":"COC(=O)CC1C(C)(C)C(=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC(C3=C)[C@]12C","inchi_key":"YNMYHRYTRCKSMI-RPKVDDIGSA-N","target":"HTR2B","MOA":"Apoptosis inhibitor","is_touchstone":1,"pubchem_cid":"21596327","chembl_id":"CHEMBL483006","molregno":483711,"PubChem_ID":21596327,"pref_name":"METHYLANGOLENSATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"methyl-angolensate","MOAclue":"Apoptosis inhibitor","mergeMOA":"Apoptosis inhibitor","t_gn_sym":"HTR2B","mergeTargets":"HTR2B","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K89085489","pert_iname":"fenretinide","canonical_smiles":"CC(/C=C/C1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)cc1","inchi_key":"AKJHMTWEGVYYSE-FXILSDISSA-N","target":"RARA","MOA":"Apoptosis stimulant; Retinoid receptor agonist","is_touchstone":1,"pubchem_cid":"5353342","NameAliasMer":"fenretinide","MOAclue":"Apoptosis stimulant; Retinoid receptor agonist","mergeMOA":"Apoptosis stimulant; Retinoid receptor agonist","t_gn_sym":"CYP2C8; CYP3A5; RARA; RARG; RBP4","mergeTargets":"RARA; CYP2C8; CYP3A5; RARG; RBP4","Ntar":5,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Developmental Biology; Disease; Diseases associated with visual transduction; Diseases of the neuronal system; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Retinoid cycle disease events; Retinoid metabolism and transport; Retinoid metabolism disease events; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); The canonical retinoid cycle in rods (twilight vision); Transcriptional regulation of granulopoiesis; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K28168037","pert_iname":"fenretinide","canonical_smiles":"CC(=CC=CC(=CC(=O)Nc1ccc(O)cc1)C)C=CC2=C(C)CCCC2(C)C","inchi_key":"AKJHMTWEGVYYSE-UHFFFAOYSA-N","target":"RARA","MOA":"Apoptosis stimulant; Retinoid receptor agonist","is_touchstone":1,"pubchem_cid":"5353342","NameAliasMer":"fenretinide","MOAclue":"Apoptosis stimulant; Retinoid receptor agonist","mergeMOA":"Apoptosis stimulant; Retinoid receptor agonist","t_gn_sym":"CYP2C8; CYP3A5; RARA; RARG; RBP4","mergeTargets":"RARA; CYP2C8; CYP3A5; RARG; RBP4","Ntar":5,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Developmental Biology; Disease; Diseases associated with visual transduction; Diseases of the neuronal system; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Retinoid cycle disease events; Retinoid metabolism and transport; Retinoid metabolism disease events; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); The canonical retinoid cycle in rods (twilight vision); Transcriptional regulation of granulopoiesis; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-A13323580","pert_iname":"perillyl-alcohol","canonical_smiles":"CC(=C)C1CCC(CO)=CC1","inchi_key":"NDTYTMIUWGWIMO-UHFFFAOYSA-N","target":"FNTA","MOA":"Apoptosis stimulant; Cell cycle inhibitor; Farnesyltransferase inhibitor","NameAliasMer":"perillyl-alcohol","mergeMOA":"Apoptosis stimulant; Cell cycle inhibitor; Farnesyltransferase inhibitor","mergeTargets":"FNTA","Ntar":1,"isLAD":false,"Target_pathway":"Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Inactivation, recovery and regulation of the phototransduction cascade; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; Sensory Perception; Signal Transduction; The phototransduction cascade; Visual phototransduction"}
{"pert_id":"BRD-A62182663","pert_iname":"YK-4279","canonical_smiles":"COc1ccc(cc1)C(=O)CC1(O)C(=O)Nc2c1c(Cl)ccc2Cl","inchi_key":"HLXSCTYHLQHQDJ-UHFFFAOYSA-N","target":"DHX9; FLI1","MOA":"Apoptosis stimulant; Binding of RNA helicase A to the transcription factor EWS-FLI1 inhibitor","is_touchstone":1,"pubchem_cid":"44632017","chembl_id":"CHEMBL2011500","molregno":1332550,"PubChem_ID":44632017,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"YK-4279","MOAclue":"Apoptosis stimulant; EWS-FLI1 inhibitor","mergeMOA":"Apoptosis stimulant; Binding of RNA helicase A to the transcription factor EWS-FLI1 inhibitor; EWS-FLI1 inhibitor","t_gn_sym":"DHX9; EWSR1; FLI1","mergeTargets":"DHX9; FLI1; EWSR1","Ntar":3,"isLAD":false,"Target_pathway":"Cytosolic sensors of pathogen-associated DNA; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Developmental Biology; Immune System; Innate Immune System; Metabolism of RNA; Processing of Capped Intron-Containing Pre-mRNA; RIP-mediated NFkB activation via ZBP1; Transcriptional regulation of granulopoiesis; ZBP1(DAI) mediated induction of type I IFNs; mRNA Splicing; mRNA Splicing - Major Pathway"}
{"pert_id":"BRD-K52172416","pert_iname":"anastrozole","canonical_smiles":"CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N","inchi_key":"YBBLVLTVTVSKRW-UHFFFAOYSA-N","target":"CYP19A1","MOA":"Aromatase inhibitor","is_touchstone":1,"pubchem_cid":"2187","chembl_id":"CHEMBL1399","molregno":337366,"PubChem_ID":2187,"DrugBank_ID":"DB01217","pref_name":"ANASTROZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1995,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1995,"availability_type":1,"usan_stem":"-rozole","usan_stem_definition":"aromatase inhibitors (imidazole/triazole derivatives)","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 19A1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"anastrozole","MOAclue":"Aromatase inhibitor","mergeMOA":"Aromatase inhibitor; Cytochrome P450 19A1 inhibitor","t_gn_sym":"CYP19A1","mergeTargets":"CYP19A1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Disease; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K93923542","pert_iname":"exemestane","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@H]1CCC2=O","inchi_key":"BFYIZQONLCFLEV-AFJOWOCMSA-N","target":"CYP19A1","MOA":"Aromatase inhibitor","is_touchstone":1,"pubchem_cid":"60198","chembl_id":"CHEMBL1200374","molregno":674325,"PubChem_ID":60198,"DrugBank_ID":"DB00990","pref_name":"EXEMESTANE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1999,"availability_type":1,"usan_stem":"-mestane","usan_stem_definition":"antineoplastics (aromatase inhibitors)","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 19A1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"exemestane","MOAclue":"Aromatase inhibitor","mergeMOA":"Aromatase inhibitor; Cytochrome P450 19A1 inhibitor","t_gn_sym":"CYP19A1","mergeTargets":"CYP19A1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Disease; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-A73741725","pert_iname":"exemestane","canonical_smiles":"C[C@]12CCC3C(CC(=C)C4=CC(=O)C=C[C@]34C)C1CCC2=O","inchi_key":"BFYIZQONLCFLEV-VQIOPMHJSA-N","target":"CYP19A1","MOA":"Aromatase inhibitor","is_touchstone":1,"pubchem_cid":"60198","chembl_id":"CHEMBL1200374","molregno":674325,"PubChem_ID":60198,"DrugBank_ID":"DB00990","pref_name":"EXEMESTANE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1999,"availability_type":1,"usan_stem":"-mestane","usan_stem_definition":"antineoplastics (aromatase inhibitors)","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 19A1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"exemestane","MOAclue":"Aromatase inhibitor","mergeMOA":"Aromatase inhibitor; Cytochrome P450 19A1 inhibitor","t_gn_sym":"CYP19A1","mergeTargets":"CYP19A1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Disease; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K33425534","pert_iname":"exemestane","canonical_smiles":"C[C@@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]2CCC1=O","inchi_key":"BFYIZQONLCFLEV-DAELLWKTSA-N","target":"CYP19A1","MOA":"Aromatase inhibitor","is_touchstone":1,"pubchem_cid":"60198","chembl_id":"CHEMBL1200374","molregno":674325,"PubChem_ID":60198,"DrugBank_ID":"DB00990","pref_name":"EXEMESTANE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1999,"availability_type":1,"usan_stem":"-mestane","usan_stem_definition":"antineoplastics (aromatase inhibitors)","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 19A1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"exemestane","MOAclue":"Aromatase inhibitor","mergeMOA":"Aromatase inhibitor; Cytochrome P450 19A1 inhibitor","t_gn_sym":"CYP19A1","mergeTargets":"CYP19A1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Disease; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-A25619068","pert_iname":"fadrozole","canonical_smiles":"N#Cc1ccc(cc1)C1CCCc2cncn12","inchi_key":"CLPFFLWZZBQMAO-UHFFFAOYSA-N","target":"CYP19A1","MOA":"Aromatase inhibitor","is_touchstone":0,"pubchem_cid":"59693","chembl_id":"CHEMBL9298","molregno":4920,"PubChem_ID":59693,"pref_name":"FADROZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1990,"usan_stem":"-rozole","usan_stem_definition":"aromatase inhibitors (imidazole/triazole derivatives)","indication_class":"Antineoplastic","withdrawn_flag":0,"NameAliasMer":"fadrozole","mergeMOA":"Aromatase inhibitor","t_gn_sym":"CYP11B1","mergeTargets":"CYP19A1; CYP11B1","Ntar":2,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP11B1 causes AH4; Defective CYP19A1 causes AEXS; Disease; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; Glucocorticoid biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-A42153648","pert_iname":"formestane","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](CCC4C(=O)C(=O)CC[C@]34C)[C@H]1CCC2=O","inchi_key":"ZMEULISFKSVRLQ-XZTYSOPQSA-N","target":"CYP19A1","MOA":"Aromatase inhibitor","is_touchstone":1,"pubchem_cid":"44511091","NameAliasMer":"formestane","MOAclue":"Aromatase inhibitor","mergeMOA":"Aromatase inhibitor","t_gn_sym":"CYP19A1","mergeTargets":"CYP19A1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Disease; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-A26503646","pert_iname":"formestane","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CCC4C(=O)C(=O)CC[C@]34C)[C@@H]1CCC2=O","inchi_key":"ZMEULISFKSVRLQ-AZXRADLDSA-N","target":"CYP19A1","MOA":"Aromatase inhibitor","is_touchstone":1,"pubchem_cid":"44511091","NameAliasMer":"formestane","MOAclue":"Aromatase inhibitor","mergeMOA":"Aromatase inhibitor","t_gn_sym":"CYP19A1","mergeTargets":"CYP19A1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Disease; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-A31801025","pert_iname":"formestane","canonical_smiles":"CC12CCC3C(CCC4C(=O)C(=O)CCC34C)C2CCC1=O","inchi_key":"ZMEULISFKSVRLQ-UHFFFAOYSA-N","target":"CYP19A1","MOA":"Aromatase inhibitor","is_touchstone":1,"pubchem_cid":"44511091","NameAliasMer":"formestane","MOAclue":"Aromatase inhibitor","mergeMOA":"Aromatase inhibitor","t_gn_sym":"CYP19A1","mergeTargets":"CYP19A1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Disease; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K88789588","pert_iname":"letrozole","canonical_smiles":"N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1","inchi_key":"HPJKCIUCZWXJDR-UHFFFAOYSA-N","target":"CYP19A1","MOA":"Aromatase inhibitor","is_touchstone":1,"pubchem_cid":"3902","chembl_id":"CHEMBL1444","molregno":374548,"PubChem_ID":3902,"DrugBank_ID":"DB01006","pref_name":"LETROZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1993,"availability_type":1,"usan_stem":"-rozole","usan_stem_definition":"aromatase inhibitors (imidazole/triazole derivatives)","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 19A1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"letrozole","MOAclue":"Aromatase inhibitor","mergeMOA":"Aromatase inhibitor; Cytochrome P450 19A1 inhibitor","t_gn_sym":"CYP19A1","mergeTargets":"CYP19A1","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Disease; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K56403959","pert_iname":"ZK-756326","canonical_smiles":"OCCOCCN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1","inchi_key":"SHDFUNGIHDOLQM-UHFFFAOYSA-N","target":"CCR8","MOA":"CCK receptor ligand","is_touchstone":1,"pubchem_cid":"11688990","chembl_id":"CHEMBL1883966","molregno":1224537,"PubChem_ID":11688990,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ZK-756326","MOAclue":"CC chemokine receptor ligand","mergeMOA":"CCK receptor ligand; CC chemokine receptor ligand","t_gn_sym":"CCR8","mergeTargets":"CCR8","Ntar":1,"isLAD":false,"Target_pathway":"Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K81795818","pert_iname":"exherin","canonical_smiles":"CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(N)=O)NC(C)=O","inchi_key":"FQVLRGLGWNWPSS-BXBUPLCLSA-N","target":"CDH2","MOA":"Cadherin antagonist","NameAliasMer":"exherin","mergeMOA":"Cadherin antagonist","t_gn_sym":"CDH2","mergeTargets":"CDH2","Ntar":1,"isLAD":false,"Target_pathway":"Adherens junctions interactions; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Developmental Biology; Metabolism of proteins; Myogenesis; Post-translational protein modification; Post-translational protein phosphorylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs)"}
{"pert_id":"BRD-K27204852","pert_iname":"balicatib","canonical_smiles":"CCCN1CCN(CC1)c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N","inchi_key":"LLCRBOWRJOUJAE-UHFFFAOYSA-N","target":"CTSK","MOA":"Cathepsin inhibitor","NameAliasMer":"balicatib","mergeMOA":"Cathepsin inhibitor","mergeTargets":"CTSK","Ntar":1,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Adaptive Immune System; Collagen degradation; Degradation of the extracellular matrix; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; MHC class II antigen presentation; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of keratinocytes; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Transcriptional regulation by RUNX1"}
{"pert_id":"BRD-A56020723","pert_iname":"CA-074-Me","canonical_smiles":"CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](C(C)CC)C(=O)N2CCC[C@H]2C(=O)OC","inchi_key":"XGWSRLSPWIEMLQ-RQLZCWDZSA-N","target":"CTSB","MOA":"Cathepsin inhibitor","is_touchstone":1,"pubchem_cid":"6610318","chembl_id":"CHEMBL262103","molregno":430338,"PubChem_ID":6610318,"DrugBank_ID":"DB07223","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CA-074-Me","MOAclue":"Cathepsin inhibitor","mergeMOA":"Cathepsin inhibitor","t_gn_sym":"CTSB","mergeTargets":"CTSB","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Assembly of collagen fibrils and other multimeric structures; Collagen degradation; Collagen formation; Degradation of the extracellular matrix; Extracellular matrix organization; Immune System; Innate Immune System; MHC class II antigen presentation; Neutrophil degranulation; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR"}
{"pert_id":"BRD-K22822991","pert_iname":"odanacatib","canonical_smiles":"CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N","inchi_key":"FWIVDMJALNEADT-SFTDATJTSA-N","target":"CTSK","MOA":"Cathepsin inhibitor","NameAliasMer":"odanacatib","mergeMOA":"Cathepsin inhibitor","t_gn_sym":"CTSK; CTSV","mergeTargets":"CTSK; CTSV","Ntar":2,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Adaptive Immune System; Antigen processing-Cross presentation; Assembly of collagen fibrils and other multimeric structures; Class I MHC mediated antigen processing & presentation; Collagen degradation; Collagen formation; Degradation of the extracellular matrix; Endosomal/Vacuolar pathway; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; MHC class II antigen presentation; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of keratinocytes; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Transcriptional regulation by RUNX1"}
{"pert_id":"BRD-K08417745","pert_iname":"SID-26681509","canonical_smiles":"CCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C","inchi_key":"OTIWAYTTYNFEKL-JOCHJYFZSA-N","target":"CTSL","MOA":"Cathepsin inhibitor","is_touchstone":1,"pubchem_cid":"44456237","chembl_id":"CHEMBL258148","molregno":438842,"PubChem_ID":44456237,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SID-26681509","MOAclue":"Cathepsin inhibitor","mergeMOA":"Cathepsin inhibitor","t_gn_sym":"CTSL","mergeTargets":"CTSL","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen processing-Cross presentation; Assembly of collagen fibrils and other multimeric structures; Attachment and Entry; Class I MHC mediated antigen processing & presentation; Collagen degradation; Collagen formation; Degradation of the extracellular matrix; Disease; Endosomal/Vacuolar pathway; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Innate Immune System; MHC class II antigen presentation; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of keratinocytes; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Transcriptional regulation by RUNX1"}
{"pert_id":"BRD-K71467466","pert_iname":"KPT-185","canonical_smiles":"COc1cc(cc(c1)C(F)(F)F)-c1ncn(C=C/C(=O)OC(C)C)n1","inchi_key":"NLNGWFLRRRYNIL-PLNGDYQASA-N","target":"XPO1","MOA":"Exportin antagonist","NameAliasMer":"KPT-185","mergeMOA":"Exportin antagonist","mergeTargets":"XPO1","Ntar":1,"isLAD":false,"Target_pathway":"Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular responses to stimuli; Cellular responses to stress; Cyclin A/B1/B2 associated events during G2/M transition; Deactivation of the beta-catenin transactivating complex; Disease; Downregulation of TGF-beta receptor signaling; EML4 and NUDC in mitotic spindle formation; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Export of Viral Ribonucleoproteins from Nucleus; Extra-nuclear estrogen signaling; G2/M Transition; HIV Infection; HIV Life Cycle; Heme signaling; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; Infectious disease; Influenza Infection; Interactions of Rev with host cellular proteins; Late Phase of HIV Life Cycle; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism of RNA; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; NEP/NS2 Interacts with the Cellular Export Machinery; RHO GTPase Effectors; RHO GTPases Activate Formins; Regulation of mRNA stability by proteins that bind AU-rich elements; Resolution of Sister Chromatid Cohesion; Rev-mediated nuclear export of HIV RNA; Separation of Sister Chromatids; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; TCF dependent signaling in response to WNT; TGF-beta receptor signaling activates SMADs"}
{"pert_id":"BRD-K21283037","pert_iname":"riluzole","canonical_smiles":"Nc1nc2ccc(OC(F)(F)F)cc2s1","inchi_key":"FTALBRSUTCGOEG-UHFFFAOYSA-N","target":"SCN5A","MOA":"Glutamate inhibitor","is_touchstone":1,"pubchem_cid":"5070","chembl_id":"CHEMBL744","molregno":38898,"PubChem_ID":5070,"DrugBank_ID":"DB00740","pref_name":"RILUZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1995,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1995,"availability_type":1,"indication_class":"Amyotrophic Lateral Sclerosis Treatment","withdrawn_flag":0,"mechanism_of_action":"Sodium channel alpha subunit blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"riluzole","MOAclue":"Glutamate inhibitor","mergeMOA":"Glutamate inhibitor; Sodium channel alpha subunit blocker","t_gn_sym":"BDNF; GDNF; KCND3; KCNK10; KCNK2; KCNK4; KCNN4; MAP2; NGF; SCN5A; SLC7A11","mergeTargets":"SCN5A; BDNF; GDNF; KCND3; KCNK10; KCNK2; KCNK4; KCNN4; MAP2; NGF; SLC7A11","Ntar":11,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activation of TRKA receptors; Amino acid transport across the plasma membrane; Axon guidance; Axonal growth stimulation; BDNF activates NTRK2 (TRKB) signaling; Basigin interactions; Ca2+ activated K+ channels; Cardiac conduction; Cell death signalling via NRAGE, NRIF and NADE; Cell surface interactions at the vascular wall; Ceramide signalling; Death Receptor Signalling; Developmental Biology; Disease; Disorders of Developmental Biology; Disorders of Nervous System Development; Expression and Processing of Neurotrophins; Frs2-mediated activation; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Interaction between L1 and Ankyrins; L1CAM interactions; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates transcription of neuronal ligands; Muscle contraction; NADE modulates death signalling; NCAM signaling for neurite out-growth; NCAM1 interactions; NF-kB is activated and signals survival; NFG and proNGF binds to p75NTR; NGF processing; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; NTRK2 activates RAC1; Nervous system development; Neuronal System; PI3K/AKT activation; PLC-gamma1 signalling; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase 1 - inactivation of fast Na+ channels; Phase 4 - resting membrane potential; Potassium Channels; Prolonged ERK activation events; RAF/MAP kinase cascade; RET signaling; RNA Polymerase II Transcription; Retrograde neurotrophin signalling; SLC-mediated transmembrane transport; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; TRKA activation by NGF; TWIK related potassium channel (TREK); Tandem pore domain potassium channels; Transcriptional Regulation by MECP2; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Voltage gated Potassium channels; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1; p75NTR recruits signalling complexes; p75NTR regulates axonogenesis; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K84639753","pert_iname":"safinamide","canonical_smiles":"C[C@@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O","inchi_key":"NEMGRZFTLSKBAP-GFCCVEGCSA-N","target":"MAOB; SLC6A3","MOA":"Glutamate inhibitor; Dopamine uptake inhibitor; Monoamine oxidase inhibitor","is_touchstone":1,"pubchem_cid":"5487407","chembl_id":"CHEMBL82327","molregno":135095,"PubChem_ID":5487407,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"safinamide","MOAclue":"Dopamine uptake inhibitor; Glutamate inhibitor; Monoamine oxidase inhibitor","mergeMOA":"Glutamate inhibitor; Dopamine uptake inhibitor; Monoamine oxidase inhibitor","t_gn_sym":"MAOB; PLK1; SLC6A3","mergeTargets":"MAOB; SLC6A3; PLK1","Ntar":3,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Amine Oxidase reactions; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; EML4 and NUDC in mitotic spindle formation; G2/M Transition; Golgi Cisternae Pericentriolar Stack Reorganization; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Metaphase/Anaphase Transition; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Mitotic Telophase/Cytokinesis; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Nuclear Envelope Breakdown; Organelle biogenesis and maintenance; Phase I - Functionalization of compounds; Phosphorylation of Emi1; Phosphorylation of the APC/C; Polo-like kinase mediated events; RHO GTPase Effectors; RHO GTPases Activate Formins; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SLC transporter disorders; SLC-mediated transmembrane transport; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The role of GTSE1 in G2/M progression after G2 checkpoint; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K92613113","pert_iname":"safinamide","canonical_smiles":"C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O","inchi_key":"NEMGRZFTLSKBAP-LBPRGKRZSA-N","target":"MAOB; SLC6A3","MOA":"Glutamate inhibitor; Dopamine uptake inhibitor; Monoamine oxidase inhibitor","is_touchstone":1,"pubchem_cid":"5487407","chembl_id":"CHEMBL82327","molregno":135095,"PubChem_ID":5487407,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"safinamide","MOAclue":"Dopamine uptake inhibitor; Glutamate inhibitor; Monoamine oxidase inhibitor","mergeMOA":"Glutamate inhibitor; Dopamine uptake inhibitor; Monoamine oxidase inhibitor","t_gn_sym":"MAOB; PLK1; SLC6A3","mergeTargets":"MAOB; SLC6A3; PLK1","Ntar":3,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Amine Oxidase reactions; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Anchoring of the basal body to the plasma membrane; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; EML4 and NUDC in mitotic spindle formation; G2/M Transition; Golgi Cisternae Pericentriolar Stack Reorganization; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Metaphase/Anaphase Transition; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; Mitotic Telophase/Cytokinesis; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Nuclear Envelope Breakdown; Organelle biogenesis and maintenance; Phase I - Functionalization of compounds; Phosphorylation of Emi1; Phosphorylation of the APC/C; Polo-like kinase mediated events; RHO GTPase Effectors; RHO GTPases Activate Formins; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SLC transporter disorders; SLC-mediated transmembrane transport; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The role of GTSE1 in G2/M progression after G2 checkpoint; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K96758128","pert_iname":"WAY-213613","canonical_smiles":"N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(O)=O","inchi_key":"BNYDDAAZMBUFRG-ZDUSSCGKSA-N","target":"SLC1A2","MOA":"Glutamate inhibitor","is_touchstone":1,"pubchem_cid":"24868316","chembl_id":"CHEMBL198368","molregno":330710,"PubChem_ID":24868316,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WAY-213613","MOAclue":"Glutamate inhibitor","mergeMOA":"Glutamate inhibitor","t_gn_sym":"SLC1A2","mergeTargets":"SLC1A2","Ntar":1,"isLAD":false,"Target_pathway":"Astrocytic Glutamate-Glutamine Uptake And Metabolism; Glutamate Neurotransmitter Release Cycle; Neuronal System; Neurotransmitter release cycle; Neurotransmitter uptake and metabolism In glial cells; SLC-mediated transmembrane transport; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-A20968261","pert_iname":"WAY-213613","canonical_smiles":"NC(CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O","inchi_key":"BNYDDAAZMBUFRG-UHFFFAOYSA-N","target":"SLC1A2","MOA":"Glutamate inhibitor","is_touchstone":1,"pubchem_cid":"24868316","chembl_id":"CHEMBL198368","molregno":330710,"PubChem_ID":24868316,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WAY-213613","MOAclue":"Glutamate inhibitor","mergeMOA":"Glutamate inhibitor","t_gn_sym":"SLC1A2","mergeTargets":"SLC1A2","Ntar":1,"isLAD":false,"Target_pathway":"Astrocytic Glutamate-Glutamine Uptake And Metabolism; Glutamate Neurotransmitter Release Cycle; Neuronal System; Neurotransmitter release cycle; Neurotransmitter uptake and metabolism In glial cells; SLC-mediated transmembrane transport; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K92446736","pert_iname":"zatebradine","canonical_smiles":"COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC","inchi_key":"KEDQCFRVSHYKLR-UHFFFAOYSA-N","target":"HCN4; HCN1; HCN3; HCN2","MOA":"HCN channel blocker","is_touchstone":1,"pubchem_cid":"65637","chembl_id":"CHEMBL69679","molregno":106483,"PubChem_ID":65637,"pref_name":"ZATEBRADINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"zatebradine","MOAclue":"HCN channel blocker","mergeMOA":"HCN channel blocker","t_gn_sym":"HCN1; HCN2; HCN3; HCN4","mergeTargets":"HCN4; HCN1; HCN3; HCN2","Ntar":4,"isLAD":false,"Target_pathway":"HCN channels; Neuronal System; Potassium Channels"}
{"pert_id":"BRD-K18678457","pert_iname":"ZD-7288","canonical_smiles":"CCN(c1ccccc1)c1cc(NC)[n+](C)c(C)n1","inchi_key":"JABSKGQQWUDVRU-UHFFFAOYSA-O","target":"HCN4; HCN1; HCN3; HCN2","MOA":"HCN channel blocker","is_touchstone":1,"pubchem_cid":"3938007","chembl_id":"CHEMBL1314022","molregno":737906,"PubChem_ID":3938007,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ZD-7288","MOAclue":"HCN channel blocker","mergeMOA":"HCN channel blocker","t_gn_sym":"HCN1; HCN2; HCN3; HCN4","mergeTargets":"HCN4; HCN1; HCN3; HCN2","Ntar":4,"isLAD":false,"Target_pathway":"HCN channels; Neuronal System; Potassium Channels"}
{"pert_id":"BRD-K92241597","pert_iname":"tosedostat","canonical_smiles":"CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1","inchi_key":"FWFGIHPGRQZWIW-SQNIBIBYSA-N","target":"ANPEP; LAP3; NPEPPS","MOA":"Peptidase inhibitor","is_touchstone":0,"pubchem_cid":"15547703","chembl_id":"CHEMBL2103847","molregno":1376117,"PubChem_ID":15547703,"DrugBank_ID":"DB11781","pref_name":"TOSEDOSTAT","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2009,"usan_stem":"-stat","usan_stem_definition":"enzyme inhibitors: indoleamine 2, 3-dioxygenase 1 (IDO1) inhibitors","withdrawn_flag":0,"mechanism_of_action":"Aminopeptidase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Inhibition of the aminopeptidases disrupts normal protein turnover leading to peptide accumulation and decrease in free amino acids which leads to a stress response, amino acid depravation response, including activation of stress-related pathways such NF-¿B and pro-apoptotic regulators.","NameAliasMer":"tosedostat","mergeMOA":"Peptidase inhibitor; Aminopeptidase inhibitor","t_gn_sym":"LTA4H; NPEPPS","mergeTargets":"ANPEP; LAP3; NPEPPS; LTA4H","Ntar":4,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen processing: Ubiquitination & Proteasome degradation; Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); Class I MHC mediated antigen processing & presentation; Fatty acid metabolism; Immune System; Innate Immune System; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of lipids; Metabolism of proteins; Neutrophil degranulation; Peptide hormone metabolism; Synthesis of Leukotrienes (LT) and Eoxins (EX)"}
{"pert_id":"BRD-K53234107","pert_iname":"IWP-L6","canonical_smiles":"O=C(CSc1nc2CCSc2c(=O)n1-c1ccccc1)Nc1ccc(cn1)-c1ccccc1","inchi_key":"QESQGTFWEQMCMH-UHFFFAOYSA-N","target":"PORCN","MOA":"Porcupine inhibitor","NameAliasMer":"IWP-L6","mergeMOA":"Porcupine inhibitor","mergeTargets":"PORCN","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Diseases of signal transduction by growth factor receptors and second messengers; LGK974 inhibits PORCN; Signal Transduction; Signaling by WNT; Signaling by WNT in cancer; WNT ligand biogenesis and trafficking"}
{"pert_id":"BRD-K16810791","pert_iname":"LGK-974","canonical_smiles":"Cc1cc(ccn1)-c1ncc(CC(=O)Nc2ccc(cn2)-c2cnccn2)cc1C","inchi_key":"XXYGTCZJJLTAGH-UHFFFAOYSA-N","target":"PORCN","MOA":"Porcupine inhibitor","NameAliasMer":"LGK-974","mergeMOA":"Porcupine inhibitor","mergeTargets":"PORCN","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Diseases of signal transduction by growth factor receptors and second messengers; LGK974 inhibits PORCN; Signal Transduction; Signaling by WNT; Signaling by WNT in cancer; WNT ligand biogenesis and trafficking"}
{"pert_id":"BRD-A09349126","pert_iname":"norethindrone","canonical_smiles":"CC(=O)O[C@]1(CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C)C#C","inchi_key":"IMONTRJLAWHYGT-FJMAIUEKSA-N","target":"PGR","MOA":"Progestogen hormone; Progesterone receptor agonist","is_touchstone":0,"pubchem_cid":"6230","chembl_id":"CHEMBL1162","molregno":187962,"PubChem_ID":6230,"DrugBank_ID":"DB00717","pref_name":"NORETHINDRONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1962,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Progestin","withdrawn_flag":0,"mechanism_of_action":"Progesterone receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"norethindrone","MOAclue":"Progesterone receptor agonist; Progestogen hormone","mergeMOA":"Progestogen hormone; Progesterone receptor agonist","t_gn_sym":"PGR","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K14619660","pert_iname":"altrenogest","canonical_smiles":"C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(O)CC=C","inchi_key":"VWAUPFMBXBWEQY-IVAOSVALSA-N","target":"PGR","MOA":"Progestogen hormone","is_touchstone":1,"pubchem_cid":"10041070","chembl_id":"CHEMBL1315492","molregno":739376,"PubChem_ID":10041070,"DrugBank_ID":"DB11372","pref_name":"ALTRENOGEST","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1981,"indication_class":"Progestin (veterinary)","withdrawn_flag":0,"NameAliasMer":"altrenogest","MOAclue":"Progestogen hormone","mergeMOA":"Progestogen hormone","t_gn_sym":"PGR","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-A27554692","pert_iname":"altrenogest","canonical_smiles":"C[C@]12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)CC=C","inchi_key":"VWAUPFMBXBWEQY-JSRAGOMMSA-N","target":"PGR","MOA":"Progestogen hormone","is_touchstone":1,"pubchem_cid":"10041070","chembl_id":"CHEMBL1315492","molregno":739376,"PubChem_ID":10041070,"DrugBank_ID":"DB11372","pref_name":"ALTRENOGEST","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1981,"indication_class":"Progestin (veterinary)","withdrawn_flag":0,"NameAliasMer":"altrenogest","MOAclue":"Progestogen hormone","mergeMOA":"Progestogen hormone","t_gn_sym":"PGR","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K24559712","pert_iname":"norethindrone","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@H]1CC[C@@]2(O)C#C","inchi_key":"VIKNJXKGJWUCNN-SFUSBHMVSA-N","target":"PGR","MOA":"Progestogen hormone; Progesterone receptor agonist","is_touchstone":0,"pubchem_cid":"6230","chembl_id":"CHEMBL1162","molregno":187962,"PubChem_ID":6230,"DrugBank_ID":"DB00717","pref_name":"NORETHINDRONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1962,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Progestin","withdrawn_flag":0,"mechanism_of_action":"Progesterone receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"norethindrone","MOAclue":"Progesterone receptor agonist; Progestogen hormone","mergeMOA":"Progestogen hormone; Progesterone receptor agonist","t_gn_sym":"PGR","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K96037667","pert_iname":"norethindrone","canonical_smiles":"CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C","inchi_key":"IMONTRJLAWHYGT-ZCPXKWAGSA-N","target":"PGR","MOA":"Progestogen hormone; Progesterone receptor agonist","is_touchstone":0,"pubchem_cid":"6230","chembl_id":"CHEMBL1162","molregno":187962,"PubChem_ID":6230,"DrugBank_ID":"DB00717","pref_name":"NORETHINDRONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1962,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Progestin","withdrawn_flag":0,"mechanism_of_action":"Progesterone receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"norethindrone","MOAclue":"Progesterone receptor agonist; Progestogen hormone","mergeMOA":"Progestogen hormone; Progesterone receptor agonist","t_gn_sym":"PGR","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K83229621","pert_iname":"noretynodrel","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@H]1CC[C@@]2(O)C#C","inchi_key":"ICTXHFFSOAJUMG-MDMHHNQBSA-N","target":"PGR","MOA":"Progestogen hormone","is_touchstone":1,"pubchem_cid":"5702095","chembl_id":"CHEMBL1439866","molregno":863750,"PubChem_ID":5702095,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"noretynodrel","MOAclue":"Progestogen hormone","mergeMOA":"Progestogen hormone","t_gn_sym":"PGR","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-A00758722","pert_iname":"noretynodrel","canonical_smiles":"C[C@]12CCC3C(CCC4=C3CCC(=O)C4)C1CC[C@@]2(O)C#C","inchi_key":"ICTXHFFSOAJUMG-OQPPHWFISA-N","target":"PGR","MOA":"Progestogen hormone","is_touchstone":1,"pubchem_cid":"5702095","chembl_id":"CHEMBL1439866","molregno":863750,"PubChem_ID":5702095,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"noretynodrel","MOAclue":"Progestogen hormone","mergeMOA":"Progestogen hormone","t_gn_sym":"PGR","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K80334323","pert_iname":"noretynodrel","canonical_smiles":"C[C@@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]2CC[C@@]1(O)C#C","inchi_key":"ICTXHFFSOAJUMG-SLHNCBLASA-N","target":"PGR","MOA":"Progestogen hormone","is_touchstone":1,"pubchem_cid":"5702095","chembl_id":"CHEMBL1439866","molregno":863750,"PubChem_ID":5702095,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"noretynodrel","MOAclue":"Progestogen hormone","mergeMOA":"Progestogen hormone","t_gn_sym":"PGR","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K81672972","pert_iname":"dinoprost","canonical_smiles":"CCCCC[C@H](O)C=C[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC=C/CCCC(O)=O","inchi_key":"PXGPLTODNUVGFL-YNNPMVKQSA-N","target":"PTGDR; PTGER1; PTGER3; PTGER4; PTGFR","MOA":"Prostacyclin analog","is_touchstone":0,"pubchem_cid":"73707481","NameAliasMer":"dinoprost","mergeMOA":"Prostacyclin analog","t_gn_sym":"PTGDR2","mergeTargets":"PTGDR; PTGER1; PTGER3; PTGER4; PTGFR; PTGDR2","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Prostanoid ligand receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-M90449146","pert_iname":"dinoprost","canonical_smiles":"COC(N)(CO)CO.CCCCC[C@H](O)C=C[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC=CCCCC(O)=O","inchi_key":"RLFNJGOHWGRCER-NULUWHCBSA-N","target":"PTGDR; PTGER1; PTGER3; PTGER4; PTGFR","MOA":"Prostacyclin analog","is_touchstone":0,"pubchem_cid":"73707481","NameAliasMer":"dinoprost","mergeMOA":"Prostacyclin analog","t_gn_sym":"PTGDR2","mergeTargets":"PTGDR; PTGER1; PTGER3; PTGER4; PTGFR; PTGDR2","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Prostanoid ligand receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A67438293","pert_iname":"treprostinil","canonical_smiles":"CCCCC[C@H](O)CC[C@H]1[C@H](O)CC2Cc3c(C)cccc3CC12","inchi_key":"OLMBOBKKGZYZNU-OYQUQHOHSA-N","target":"PTGIR","MOA":"Prostacyclin analog","is_touchstone":1,"pubchem_cid":"73707411","NameAliasMer":"treprostinil","MOAclue":"Prostacyclin analog","mergeMOA":"Prostacyclin analog","t_gn_sym":"CYP2C8; P2RY12; PPARD; PTGDR; PTGER1; PTGER2; PTGER3; PTGER4; PTGIR","mergeTargets":"PTGIR; CYP2C8; P2RY12; PPARD; PTGDR; PTGER1; PTGER2; PTGER3; PTGER4","Ntar":9,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ADP signalling through P2Y purinoceptor 12; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Carnitine metabolism; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Disease; Eicosanoid ligand-binding receptors; Fatty acid metabolism; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of lipids; Nuclear Receptor transcription pathway; Nucleotide-like (purinergic) receptors; P2Y receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet homeostasis; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; Regulation of pyruvate dehydrogenase (PDH) complex; Signal Transduction; Signal amplification; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); The citric acid (TCA) cycle and respiratory electron transport; Xenobiotics"}
{"pert_id":"BRD-K20401833","pert_iname":"BRD-K20401833","canonical_smiles":"OC(c1ccc(NS(=O)(=O)c2cccs2)cc1)(C(F)(F)F)C(F)(F)F","inchi_key":"LZWUNZRMANFRAO-UHFFFAOYSA-N","target":"RORA","MOA":"ROR inverse agonist","is_touchstone":0,"pubchem_cid":"2360837","chembl_id":"CHEMBL3218916","molregno":1725301,"PubChem_ID":2360837,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K20401833","mergeMOA":"ROR inverse agonist","mergeTargets":"RORA","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytokine Signaling in Immune system; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PPARA activates gene expression; Post-translational protein modification; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signaling by Interleukins"}
{"pert_id":"BRD-K14177560","pert_iname":"ethynodiol","canonical_smiles":"CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)[C@H](CC[C@@]4(OC(C)=O)C#C)[C@@H]3CCC2=C1","inchi_key":"ONKUMRGIYFNPJW-JEJIVWPPSA-N","target":"PGR","MOA":"Steroidal progestin","is_touchstone":0,"pubchem_cid":"53315104","NameAliasMer":"ethynodiol","mergeMOA":"Steroidal progestin","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K12762134","pert_iname":"XAV-939","canonical_smiles":"Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F","inchi_key":"KLGQSVMIPOVQAX-UHFFFAOYSA-N","target":"TNKS2; TNKS","MOA":"Tankyrase inhibitor","is_touchstone":1,"pubchem_cid":"2726824","NameAliasMer":"XAV-939","MOAclue":"Tankyrase inhibitor","mergeMOA":"Tankyrase inhibitor","t_gn_sym":"PARP2; TNKS; TNKS2","mergeTargets":"TNKS2; TNKS; PARP2","Ntar":3,"isLAD":false,"Target_pathway":"Base Excision Repair; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Degradation of AXIN; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Intracellular signaling by second messengers; Metabolism of proteins; Nucleotide Excision Repair; PIP3 activates AKT signaling; POLB-Dependent Long Patch Base Excision Repair; PTEN Regulation; Post-translational protein modification; Regulation of PTEN stability and activity; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); Signal Transduction; Signaling by WNT; Signaling by WNT in cancer; TCF dependent signaling in response to WNT; Ub-specific processing proteases; XAV939 stabilizes AXIN"}
{"pert_id":"BRD-A50737080","pert_iname":"CGK-733","canonical_smiles":"[O-][N+](=O)c1cc(NC(=S)NC(NC(=O)C(c2ccccc2)c2ccccc2)C(Cl)(Cl)Cl)ccc1F","inchi_key":"HLCDNLNLQNYZTK-UHFFFAOYSA-N","target":"ATM; ATR","MOA":"ATM kinase inhibitor; ATR kinase inhibitor","is_touchstone":1,"pubchem_cid":"6605258","chembl_id":"CHEMBL1221601","molregno":688029,"PubChem_ID":6605258,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CGK-733","MOAclue":"ATR kinase inhibitor","mergeMOA":"ATM kinase inhibitor; ATR kinase inhibitor","t_gn_sym":"ATM; ATR","mergeTargets":"ATM; ATR","Ntar":2,"isLAD":false,"Target_pathway":"Activation of ATR in response to replication stress; Autodegradation of the E3 ubiquitin ligase COP1; Autophagy; Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Defective HDR through Homologous Recombination (HRR) due to PALB2 loss of function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA1 binding function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA2/RAD51/RAD51C binding function; Disease; Diseases of DNA Double-Strand Break Repair; Diseases of DNA repair; Fanconi Anemia Pathway; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Macroautophagy; Meiosis; Meiotic recombination; Meiotic synapsis; Nonhomologous End-Joining (NHEJ); Pexophagy; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; RNA Polymerase II Transcription; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of HSF1-mediated heat shock response; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Reproduction; Resolution of D-Loop Structures; Resolution of D-loop Structures through Holliday Junction Intermediates; Resolution of D-loop Structures through Synthesis-Dependent Strand Annealing (SDSA); Selective autophagy; Sensing of DNA Double Strand Breaks; Stabilization of p53; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; Transcriptional Regulation by TP53; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K15592317","pert_iname":"CP-466722","canonical_smiles":"COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OC","inchi_key":"ILBRKJBKDGCSCB-UHFFFAOYSA-N","target":"ATM","MOA":"ATM kinase inhibitor","is_touchstone":1,"pubchem_cid":"44551660","chembl_id":"CHEMBL2143829","molregno":1415780,"PubChem_ID":44551660,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CP-466722","mergeMOA":"ATM kinase inhibitor","mergeTargets":"ATM","Ntar":1,"isLAD":false,"Target_pathway":"Autodegradation of the E3 ubiquitin ligase COP1; Autophagy; Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Defective HDR through Homologous Recombination (HRR) due to PALB2 loss of function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA1 binding function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA2/RAD51/RAD51C binding function; Disease; Diseases of DNA Double-Strand Break Repair; Diseases of DNA repair; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Macroautophagy; Meiosis; Meiotic recombination; Nonhomologous End-Joining (NHEJ); Pexophagy; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; RNA Polymerase II Transcription; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of HSF1-mediated heat shock response; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Reproduction; Resolution of D-Loop Structures; Resolution of D-loop Structures through Holliday Junction Intermediates; Resolution of D-loop Structures through Synthesis-Dependent Strand Annealing (SDSA); Selective autophagy; Sensing of DNA Double Strand Breaks; Stabilization of p53; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; Transcriptional Regulation by TP53; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K25311561","pert_iname":"KU-55933","canonical_smiles":"O=c1cc(oc(c1)-c1cccc2Sc3ccccc3Sc12)N1CCOCC1","inchi_key":"XRKYMMUGXMWDAO-UHFFFAOYSA-N","target":"ATM","MOA":"ATM kinase inhibitor","is_touchstone":1,"pubchem_cid":"5278396","chembl_id":"CHEMBL222102","molregno":372228,"PubChem_ID":5278396,"pref_name":"KU-55933","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KU-55933","MOAclue":"ATM kinase inhibitor","mergeMOA":"ATM kinase inhibitor","t_gn_sym":"ATM; PRKDC","mergeTargets":"ATM; PRKDC","Ntar":2,"isLAD":false,"Target_pathway":"Autodegradation of the E3 ubiquitin ligase COP1; Autophagy; Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Cytosolic sensors of pathogen-associated DNA; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Defective HDR through Homologous Recombination (HRR) due to PALB2 loss of function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA1 binding function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA2/RAD51/RAD51C binding function; Disease; Diseases of DNA Double-Strand Break Repair; Diseases of DNA repair; E3 ubiquitin ligases ubiquitinate target proteins; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; IRF3-mediated induction of type I IFN; Immune System; Innate Immune System; Macroautophagy; Meiosis; Meiotic recombination; Metabolism of proteins; Nonhomologous End-Joining (NHEJ); Pexophagy; Post-translational protein modification; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Protein ubiquitination; RNA Polymerase II Transcription; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of HSF1-mediated heat shock response; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Reproduction; Resolution of D-Loop Structures; Resolution of D-loop Structures through Holliday Junction Intermediates; Resolution of D-loop Structures through Synthesis-Dependent Strand Annealing (SDSA); STING mediated induction of host immune responses; Selective autophagy; Sensing of DNA Double Strand Breaks; Stabilization of p53; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; Transcriptional Regulation by TP53; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-A90451247","pert_iname":"KU-60019","canonical_smiles":"CC1CN(CC(=O)Nc2ccc3Sc4c(Cc3c2)cccc4-c2cc(=O)cc(o2)N2CCOCC2)CC(C)O1","inchi_key":"SCELLOWTHJGVIC-UHFFFAOYSA-N","target":"ATM","MOA":"ATM kinase inhibitor","is_touchstone":0,"pubchem_cid":"16117018","NameAliasMer":"KU-60019","mergeMOA":"ATM kinase inhibitor","mergeTargets":"ATM","Ntar":1,"isLAD":false,"Target_pathway":"Autodegradation of the E3 ubiquitin ligase COP1; Autophagy; Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Defective HDR through Homologous Recombination (HRR) due to PALB2 loss of function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA1 binding function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA2/RAD51/RAD51C binding function; Disease; Diseases of DNA Double-Strand Break Repair; Diseases of DNA repair; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Macroautophagy; Meiosis; Meiotic recombination; Nonhomologous End-Joining (NHEJ); Pexophagy; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; RNA Polymerase II Transcription; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of HSF1-mediated heat shock response; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Reproduction; Resolution of D-Loop Structures; Resolution of D-loop Structures through Holliday Junction Intermediates; Resolution of D-loop Structures through Synthesis-Dependent Strand Annealing (SDSA); Selective autophagy; Sensing of DNA Double Strand Breaks; Stabilization of p53; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; Transcriptional Regulation by TP53; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K26756394","pert_iname":"VE-821","canonical_smiles":"CS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1","inchi_key":"DUIHHZKTCSNTGM-UHFFFAOYSA-N","target":"ATR","MOA":"ATR kinase inhibitor","NameAliasMer":"VE-821","mergeMOA":"ATR kinase inhibitor","mergeTargets":"ATR","Ntar":1,"isLAD":false,"Target_pathway":"Activation of ATR in response to replication stress; Cell Cycle; Cell Cycle Checkpoints; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; DNA Double-Strand Break Repair; DNA Repair; Fanconi Anemia Pathway; G2/M Checkpoints; G2/M DNA damage checkpoint; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Meiosis; Meiotic synapsis; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; RNA Polymerase II Transcription; Regulation of HSF1-mediated heat shock response; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Reproduction; TP53 Regulates Transcription of DNA Repair Genes; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K04701033","pert_iname":"VE-822","canonical_smiles":"CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C","inchi_key":"JZCWLJDSIRUGIN-UHFFFAOYSA-N","target":"ATR","MOA":"ATR kinase inhibitor","NameAliasMer":"VE-822","mergeMOA":"ATR kinase inhibitor","mergeTargets":"ATR","Ntar":1,"isLAD":false,"Target_pathway":"Activation of ATR in response to replication stress; Cell Cycle; Cell Cycle Checkpoints; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; DNA Double-Strand Break Repair; DNA Repair; Fanconi Anemia Pathway; G2/M Checkpoints; G2/M DNA damage checkpoint; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Meiosis; Meiotic synapsis; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; RNA Polymerase II Transcription; Regulation of HSF1-mediated heat shock response; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Reproduction; TP53 Regulates Transcription of DNA Repair Genes; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K14870255","pert_iname":"R-428","canonical_smiles":"Nc1nc(Nc2ccc3CC[C@@H](CCc3c2)N2CCCC2)nn1-c1cc2CCCc3ccccc3-c2nn1","inchi_key":"KXMZDGSRSGHMMK-VWLOTQADSA-N","target":"AXL","MOA":"AXL kinase inhibitor","NameAliasMer":"R-428","mergeMOA":"AXL kinase inhibitor","mergeTargets":"AXL","Ntar":1,"isLAD":false,"Target_pathway":"Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K68870568","pert_iname":"flumatinib","canonical_smiles":"CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2cnc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1","inchi_key":"BJCJYEYYYGBROF-UHFFFAOYSA-N","target":"ABL1; PDGFRB","MOA":"Abl kinase inhibitor","NameAliasMer":"flumatinib","mergeMOA":"Abl kinase inhibitor","mergeTargets":"ABL1; PDGFRB","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by Aberrant PI3K in Cancer; Cyclin D associated events in G1; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; FCGR3A-mediated phagocytosis; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G1 Phase; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Innate Immune System; Intracellular signaling by second messengers; Leishmania infection; Leishmania phagocytosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Mitotic G1 phase and G1/S transition; Myogenesis; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Parasite infection; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of actin dynamics for phagocytic cup formation; Role of ABL in ROBO-SLIT signaling; Signal Transduction; Signaling by PDGF; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K27182532","pert_iname":"metatinib","canonical_smiles":"Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl","inchi_key":"PDYXPCKITKHFOZ-UHFFFAOYSA-N","target":"ABL1; BCR","MOA":"Abl kinase inhibitor","NameAliasMer":"metatinib","mergeMOA":"Abl kinase inhibitor","mergeTargets":"ABL1; BCR","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; CDC42 GTPase cycle; Cell Cycle; Cell Cycle, Mitotic; Cyclin D associated events in G1; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; FCGR3A-mediated phagocytosis; FGFR1 mutant receptor activation; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G1 Phase; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; Mitotic G1 phase and G1/S transition; Myogenesis; Nervous system development; Parasite infection; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of actin dynamics for phagocytic cup formation; Role of ABL in ROBO-SLIT signaling; Signal Transduction; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by ROBO receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by cytosolic FGFR1 fusion mutants; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K81528515","pert_iname":"nilotinib","canonical_smiles":"Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F","inchi_key":"HHZIURLSWUIHRB-UHFFFAOYSA-N","target":"ABL1; KIT; BCR","MOA":"Abl kinase inhibitor","is_touchstone":1,"pubchem_cid":"644241","chembl_id":"CHEMBL255863","molregno":426660,"PubChem_ID":644241,"DrugBank_ID":"DB04868","pref_name":"NILOTINIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2007,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2006,"availability_type":1,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"NameAliasMer":"nilotinib","MOAclue":"ABL inhibitor; BCR-ABL kinase inhibitor","mergeMOA":"Abl kinase inhibitor; ABL inhibitor; BCR-ABL kinase inhibitor","t_gn_sym":"ABL1; ABL2; BCR; CYP2B6; CYP2C8; DDR1; DDR2; EPHA2; EPHA4; EPHA5; EPHA8; EPHB1; EPHB2; EPHB3; EPHB4; KIT; MAPK11; MLTK; PDGFRA","mergeTargets":"ABL1; KIT; BCR; ABL2; CYP2B6; CYP2C8; DDR1; DDR2; EPHA2; EPHA4; EPHA5; EPHA8; EPHB1; EPHB2; EPHB3; EPHB4; MAPK11; MLTK; PDGFRA","Ntar":19,"isLAD":false,"Target_pathway":"Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Arachidonic acid metabolism; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CDC42 GTPase cycle; CYP2E1 reactions; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Cyclin D associated events in G1; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ERK/MAPK targets; Ephrin signaling; Extracellular matrix organization; FCGR3A-mediated phagocytosis; FGFR1 mutant receptor activation; FLT3 Signaling; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Fatty acids; Fcgamma receptor (FCGR) dependent phagocytosis; G1 Phase; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; Intracellular signaling by second messengers; KIT mutants bind TKIs; KSRP (KHSRP) binds and destabilizes mRNA; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; Metabolism; Metabolism of RNA; Metabolism of lipids; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Nilotinib-resistant KIT mutants; Non-integrin membrane-ECM interactions; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PDGFR mutants bind TKIs; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Parasite infection; Phase I - Functionalization of compounds; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOG GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of actin dynamics for phagocytic cup formation; Regulation of mRNA stability by proteins that bind AU-rich elements; Role of ABL in ROBO-SLIT signaling; Signal Transduction; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signalling to ERKs; Signalling to RAS; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; VEGFA-VEGFR2 Pathway; Xenobiotics; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"GNF2","pert_iname":"GNF-2","target":"ABL1; BCR","MOA":"Abl kinase inhibitor","is_touchstone":1,"pubchem_cid":"5311510","chembl_id":"CHEMBL483847","molregno":485249,"PubChem_ID":5311510,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GNF-2","mergeMOA":"Abl kinase inhibitor","mergeTargets":"ABL1; BCR","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; CDC42 GTPase cycle; Cell Cycle; Cell Cycle, Mitotic; Cyclin D associated events in G1; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; FCGR3A-mediated phagocytosis; FGFR1 mutant receptor activation; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G1 Phase; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; Mitotic G1 phase and G1/S transition; Myogenesis; Nervous system development; Parasite infection; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of actin dynamics for phagocytic cup formation; Role of ABL in ROBO-SLIT signaling; Signal Transduction; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by ROBO receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by cytosolic FGFR1 fusion mutants; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A14262390","pert_iname":"guanadrel","canonical_smiles":"NC(=N)NCC1COC2(CCCCC2)O1","inchi_key":"HPBNRIOWIXYZFK-UHFFFAOYSA-N","target":"SLC6A2","MOA":"Adrenergic inhibitor","is_touchstone":0,"pubchem_cid":"66931399","NameAliasMer":"guanadrel","mergeMOA":"Adrenergic inhibitor","t_gn_sym":"SLC6A2","mergeTargets":"SLC6A2","Ntar":1,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Na+/Cl- dependent neurotransmitter transporters; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-M34926192","pert_iname":"guanadrel","canonical_smiles":"NC(=N)NCC1COC2(CCCCC2)O1.NC(=N)NCC1COC2(CCCCC2)O1","inchi_key":"SPMDBEGOXXCYHV-UHFFFAOYSA-N","target":"SLC6A2","MOA":"Adrenergic inhibitor","is_touchstone":0,"pubchem_cid":"66931399","NameAliasMer":"guanadrel","mergeMOA":"Adrenergic inhibitor","t_gn_sym":"SLC6A2","mergeTargets":"SLC6A2","Ntar":1,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Na+/Cl- dependent neurotransmitter transporters; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K90789829","pert_iname":"nefazodone","canonical_smiles":"CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1","inchi_key":"VRBKIVRKKCLPHA-UHFFFAOYSA-N","target":"HTR2A; HTR2C; SLC6A2; SLC6A4","MOA":"Adrenergic inhibitor; Serotonin reuptake inhibitor; Serotonin receptor antagonist; Norepinephrine reuptake inhibitor","is_touchstone":1,"pubchem_cid":"54911","NameAliasMer":"nefazodone","MOAclue":"Adrenergic inhibitor; Norepinephrine reuptake inhibitor; Serotonin receptor antagonist; Serotonin reuptake inhibitor","mergeMOA":"Adrenergic inhibitor; Serotonin reuptake inhibitor; Serotonin receptor antagonist; Norepinephrine reuptake inhibitor","t_gn_sym":"ADRA1A; ADRA1B; CYP3A4; CYP3A5; CYP3A7; KCNH2; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"HTR2A; HTR2C; SLC6A2; SLC6A4; ADRA1A; ADRA1B; CYP3A4; CYP3A5; CYP3A7; KCNH2; SLC6A3","Ntar":11,"isLAD":false,"Target_pathway":"Adrenoceptors; Aflatoxin activation and detoxification; Amine ligand-binding receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Metabolism; Metabolism of lipids; Muscle contraction; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Potassium Channels; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-A51714012","pert_iname":"venlafaxine","canonical_smiles":"COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1","inchi_key":"PNVNVHUZROJLTJ-UHFFFAOYSA-N","target":"SLC6A2; SLC6A4","MOA":"Adrenergic inhibitor; Serotonin reuptake inhibitor; Norepinephrine reuptake inhibitor","is_touchstone":1,"pubchem_cid":"5656","chembl_id":"CHEMBL637","molregno":27278,"PubChem_ID":5656,"DrugBank_ID":"DB00285","pref_name":"VENLAFAXINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1993,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1989,"availability_type":1,"usan_stem":"-faxine","usan_stem_definition":"antianxiety, antidepressant inhibitor of norepinephrine and dopamine re-uptake","indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"venlafaxine","MOAclue":"Adrenergic inhibitor; Norepinephrine reuptake inhibitor; Serotonin reuptake inhibitor","mergeMOA":"Adrenergic inhibitor; Serotonin reuptake inhibitor; Norepinephrine reuptake inhibitor","t_gn_sym":"SLC6A2; SLC6A3; SLC6A4","mergeTargets":"SLC6A2; SLC6A4; SLC6A3","Ntar":3,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K62363391","pert_iname":"dapsone","canonical_smiles":"Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1","inchi_key":"MQJKPEGWNLWLTK-UHFFFAOYSA-N","target":"DHFR","MOA":"Bacterial antifolate","is_touchstone":1,"pubchem_cid":"2955","chembl_id":"CHEMBL1043","molregno":126356,"PubChem_ID":2955,"DrugBank_ID":"DB00250","pref_name":"DAPSONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1979,"oral":1,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"indication_class":"Antibacterial (leprostatic); Suppressant (dermatitis herpetiformis)","withdrawn_flag":0,"mechanism_of_action":"Dihydropteroate synthase 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dapsone","MOAclue":"Bacterial antifolate","mergeMOA":"Bacterial antifolate; Dihydropteroate synthase 1 inhibitor","t_gn_sym":"DHFR","mergeTargets":"DHFR","Ntar":1,"isLAD":true,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Metabolism; Metabolism of cofactors; Metabolism of folate and pterines; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation"}
{"pert_id":"BRD-K25310650","pert_iname":"ormetoprim","canonical_smiles":"COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC","inchi_key":"KEEYRKYKLYARHO-UHFFFAOYSA-N","target":"P2RX2; P2RX3","MOA":"Bacterial antifolate","is_touchstone":1,"pubchem_cid":"23418","chembl_id":"CHEMBL494760","molregno":478117,"PubChem_ID":23418,"pref_name":"ORMETOPRIM","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"usan_stem":"-prim","usan_stem_definition":"antibacterials (trimethoprim type)","indication_class":"Antibacterial","withdrawn_flag":0,"NameAliasMer":"ormetoprim","MOAclue":"Bacterial antifolate","mergeMOA":"Bacterial antifolate","mergeTargets":"P2RX2; P2RX3","Ntar":2,"isLAD":false,"Target_pathway":"Elevation of cytosolic Ca2+ levels; Hemostasis; Platelet calcium homeostasis; Platelet homeostasis"}
{"pert_id":"BRD-K94830329","pert_iname":"ataluren","canonical_smiles":"OC(=O)c1cccc(c1)-c1noc(n1)-c1ccccc1F","inchi_key":"OOUGLTULBSNHNF-UHFFFAOYSA-N","target":"DMD","MOA":"CFTR channel agonist; Dystrophin stimulant","is_touchstone":1,"pubchem_cid":"11219835","chembl_id":"CHEMBL256997","molregno":426110,"PubChem_ID":11219835,"DrugBank_ID":"DB05016","pref_name":"ATALUREN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2008,"availability_type":-1,"usan_stem":"-luren","usan_stem_definition":"inducers of ribossomal readthrough of nonsense mutation mRNA stop codons","withdrawn_flag":0,"NameAliasMer":"ataluren","MOAclue":"CFTR channel agonist; Dystrophin stimulant","mergeMOA":"CFTR channel agonist; Dystrophin stimulant","t_gn_sym":"CFTR; DMD; F8; F9","mergeTargets":"DMD; CFTR; F8; F9","Ntar":4,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Aggrephagy; Asparagine N-linked glycosylation; Autophagy; COPII-mediated vesicle transport; Cargo concentration in the ER; Cargo recognition for clathrin-mediated endocytosis; Chaperone Mediated Autophagy; Clathrin-mediated endocytosis; Common Pathway of Fibrin Clot Formation; Defective CFTR causes cystic fibrosis; Defective F8 accelerates dissociation of the A2 domain; Defective F8 binding to the cell membrane; Defective F8 binding to von Willebrand factor; Defective F8 cleavage by thrombin; Defective F8 secretion; Defective F8 sulfation at Y1699; Defective F9 activation; Defective F9 secretion; Defective F9 variant does not activate FX; Defective cofactor function of FVIIIa variant; Defective factor IX causes hemophilia B; Defective factor IX causes thrombophilia; Defective factor VIII causes hemophilia A; Defective gamma-carboxylation of F9; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Deubiquitination; Disease; Diseases of hemostasis; Disorders of transmembrane transporters; ER to Golgi Anterograde Transport; Extracellular matrix organization; Extrinsic Pathway of Fibrin Clot Formation; Formation of Fibrin Clot (Clotting Cascade); Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Intrinsic Pathway of Fibrin Clot Formation; Late endosomal microautophagy; Macroautophagy; Membrane Trafficking; Metabolism of proteins; Muscle contraction; Non-integrin membrane-ECM interactions; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Response to elevated platelet cytosolic Ca2+; Selective autophagy; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Striated Muscle Contraction; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Transport of small molecules; Transport to the Golgi and subsequent modification; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K53597484","pert_iname":"TNP-470","canonical_smiles":"CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)NC(=O)CCl","inchi_key":"MSHZHSPISPJWHW-MIQCOGSQSA-N","target":"METAP2","MOA":"Cell cycle inhibitor; Methionine aminopeptidase inhibitor","is_touchstone":0,"pubchem_cid":"369976","chembl_id":"CHEMBL424278","molregno":224695,"PubChem_ID":369976,"DrugBank_ID":"DB08633","pref_name":"O-CHLOROACETYLCARBAMOYLFUMAGILLOL","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"TNP-470","mergeMOA":"Cell cycle inhibitor; Methionine aminopeptidase inhibitor","t_gn_sym":"METAP2","mergeTargets":"METAP2","Ntar":1,"isLAD":false,"Target_pathway":"Inactivation, recovery and regulation of the phototransduction cascade; Sensory Perception; The phototransduction cascade; Visual phototransduction"}
{"pert_id":"BRD-K01228321","pert_iname":"cisplatin","canonical_smiles":"Cl[Pt]Cl","inchi_key":"CLSUSRZJUQMOHH-UHFFFAOYSA-L","target":"XIAP","MOA":"DNA alkylating agent; DNA synthesis inhibitor","is_touchstone":0,"pubchem_cid":"18317220","NameAliasMer":"cisplatin","mergeMOA":"DNA alkylating agent; DNA synthesis inhibitor","t_gn_sym":"A2M; ATOX1; DAXX; H3F3B; HIST1H4H; LYZ; MPG; POLH; SOD1; TF","mergeTargets":"XIAP; A2M; ATOX1; DAXX; H3F3B; HIST1H4H; LYZ; MPG; POLH; SOD1; TF","Ntar":11,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Alternative Lengthening of Telomeres (ALT); Amyloid fiber formation; Antimicrobial peptides; Apoptosis; Apoptotic factor-mediated response; Base Excision Repair; Base-Excision Repair, AP Site Formation; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chromosome Maintenance; Clathrin-mediated endocytosis; Cleavage of the damaged purine; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; DNA Damage Bypass; DNA Double-Strand Break Repair; DNA Repair; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Defective Inhibition of DNA Recombination at Telomere; Defective Inhibition of DNA Recombination at Telomere Due to ATRX Mutations; Defective Inhibition of DNA Recombination at Telomere Due to DAXX Mutations; Degradation of the extracellular matrix; Depurination; Detoxification of Reactive Oxygen Species; Disease; Diseases of Telomere Maintenance; Diseases of mitotic cell cycle; Displacement of DNA glycosylase by APEX1; Extracellular matrix organization; Formation of Fibrin Clot (Clotting Cascade); Formation of apoptosome; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDL assembly; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Inhibition of DNA recombination at telomere; Innate Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Intrinsic Pathway of Fibrin Clot Formation; Ion influx/efflux at host-pathogen interface; Iron uptake and transport; Membrane Trafficking; Metabolism of proteins; NGF-stimulated transcription; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); PIP3 activates AKT signaling; PTEN Regulation; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; Recognition and association of DNA glycosylase with site containing an affected purine; Regulated Necrosis; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PTEN localization; Regulation of PTEN stability and activity; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of necroptotic cell death; Regulation of the apoptosome activity; Resolution of Abasic Sites (AP sites); Response to elevated platelet cytosolic Ca2+; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription cofactors; Signal Transduction; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by WNT; TCF dependent signaling in response to WNT; TNF signaling; TNFR1-induced NFkappaB signaling pathway; Telomere Maintenance; Termination of translesion DNA synthesis; Transcriptional Regulation by TP53; Transferrin endocytosis and recycling; Translesion Synthesis by POLH; Translesion synthesis by Y family DNA polymerases bypasses lesions on DNA template; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-A09722536","pert_iname":"cyclophosphamide","canonical_smiles":"ClCCN(CCCl)P1(=O)NCCCO1","inchi_key":"CMSMOCZEIVJLDB-UHFFFAOYSA-N","target":"CYP2A6; CYP3A7; CYP2B6; CYP2C19; CYP2C8; CYP2C9; CYP2C18; CYP2D6; CYP3A4; CYP3A5","MOA":"DNA alkylating agent","is_touchstone":1,"pubchem_cid":"22420","chembl_id":"CHEMBL1200796","molregno":674747,"PubChem_ID":22420,"pref_name":"CYCLOPHOSPHAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1959,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Immunosuppressant; Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cyclophosphamide","MOAclue":"DNA alkylating agent","mergeMOA":"DNA alkylating agent; DNA inhibitor","t_gn_sym":"BCL2; CYP2B6; CYP2C9; CYP3A5; LGALS1; NR1I2","mergeTargets":"CYP2A6; CYP3A7; CYP2B6; CYP2C19; CYP2C8; CYP2C9; CYP2C18; CYP2D6; CYP3A4; CYP3A5; BCL2; LGALS1; NR1I2","Ntar":13,"isLAD":true,"Target_pathway":"Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Aflatoxin activation and detoxification; Apoptosis; Arachidonic acid metabolism; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Fatty acid metabolism; Fatty acids; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Metabolism; Metabolism of lipids; Metabolism of proteins; Miscellaneous substrates; Nuclear Receptor transcription pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Phase I - Functionalization of compounds; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; RNA Polymerase II Transcription; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); The NLRP1 inflammasome; Xenobiotics"}
{"pert_id":"BRD-A67097164","pert_iname":"ifosfamide","canonical_smiles":"ClCCNP1(=O)OCCCN1CCCl","inchi_key":"HOMGKSMUEGBAAB-UHFFFAOYSA-N","target":"CYP2A6; CYP3A7; CYP2B6; CYP2C19; CYP2C8; CYP2C9; CYP2C18; CYP3A4; CYP3A5; PTGS1","MOA":"DNA alkylating agent","is_touchstone":0,"pubchem_cid":"3690","chembl_id":"CHEMBL1024","molregno":119640,"PubChem_ID":3690,"DrugBank_ID":"DB01181","pref_name":"IFOSFAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1988,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"availability_type":1,"usan_stem":"-fos-; -fosfamide","usan_stem_definition":"phosphoro-derivatives; isophosphoramide mustard derivatives","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"ifosfamide","mergeMOA":"DNA alkylating agent; DNA inhibitor","t_gn_sym":"AFP; CYP2B6; CYP2C9; NR1I2","mergeTargets":"CYP2A6; CYP3A7; CYP2B6; CYP2C19; CYP2C8; CYP2C9; CYP2C18; CYP3A4; CYP3A5; PTGS1; AFP; NR1I2","Ntar":12,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Fatty acids; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; Post-translational protein phosphorylation; RNA Polymerase II Transcription; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K32107296","pert_iname":"temozolomide","canonical_smiles":"Cn1nnc2c(ncn2c1=O)C(N)=O","inchi_key":"BPEGJWRSRHCHSN-UHFFFAOYSA-N","target":"MGMT","MOA":"DNA alkylating agent","is_touchstone":1,"pubchem_cid":"5394","chembl_id":"CHEMBL810","molregno":53686,"PubChem_ID":5394,"DrugBank_ID":"DB00853","pref_name":"TEMOZOLOMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1999,"availability_type":1,"withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"temozolomide","MOAclue":"DNA alkylating agent","mergeMOA":"DNA alkylating agent; DNA inhibitor","t_gn_sym":"MGMT; MLH1; TOP2A","mergeTargets":"MGMT; MLH1; TOP2A","Ntar":3,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; DNA Damage Reversal; DNA Repair; Defective Mismatch Repair Associated With MLH1; Defective Mismatch Repair Associated With PMS2; Disease; Diseases of DNA repair; Diseases of Mismatch Repair (MMR); G0 and Early G1; Gene expression (Transcription); Generic Transcription Pathway; MGMT-mediated DNA damage reversal; Meiosis; Meiotic recombination; Metabolism of proteins; Mismatch Repair; Mismatch repair (MMR) directed by MSH2:MSH3 (MutSbeta); Mismatch repair (MMR) directed by MSH2:MSH6 (MutSalpha); Mitotic G1 phase and G1/S transition; Post-translational protein modification; RNA Polymerase II Transcription; Reproduction; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; TP53 Regulates Transcription of DNA Repair Genes; Transcription of E2F targets under negative control by DREAM complex; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K35205465","pert_iname":"geniposide","canonical_smiles":"COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@@H]1CC=C2CO","inchi_key":"IBFYXTRXDNAPMM-TYYARJOLSA-N","target":"GLP1R","MOA":"GLP receptor agonist","NameAliasMer":"geniposide","mergeMOA":"GLP receptor agonist","mergeTargets":"GLP1R","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class B/2 (Secretin family receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucagon-type ligand receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K92980438","pert_iname":"BRD-K92980438","canonical_smiles":"OC(=O)C(=O)CBr","inchi_key":"PRRZDZJYSJLDBS-UHFFFAOYSA-N","target":"HK2","MOA":"Hexokinase inhibitor","NameAliasMer":"BRD-K92980438","mergeMOA":"Hexokinase inhibitor","mergeTargets":"HK2","Ntar":1,"isLAD":false,"Target_pathway":"Glucose metabolism; Glycolysis; Metabolism; Metabolism of carbohydrates"}
{"pert_id":"BRD-K34776109","pert_iname":"glimepiride","canonical_smiles":"CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O","inchi_key":"WIGIZIANZCJQQY-RUCARUNLSA-N","target":"KCNJ11; ABCC8","MOA":"Insulin secretagogue","is_touchstone":1,"pubchem_cid":"3476","chembl_id":"CHEMBL149223","molregno":248357,"PubChem_ID":3476,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"glimepiride","MOAclue":"Insulin secretagogue","mergeMOA":"Insulin secretagogue","t_gn_sym":"ABCC8; CYP2C9; KCNJ1; KCNJ11; SERPINE1; SLC2A4","mergeTargets":"KCNJ11; ABCC8; CYP2C9; KCNJ1; SERPINE1; SLC2A4","Ntar":6,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Cellular hexose transport; Circadian Clock; Cytochrome P450 - arranged by substrate type; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Developmental Biology; Disease; Disorders of transmembrane transporters; Dissolution of Fibrin Clot; ECM proteoglycans; Extracellular matrix organization; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Membrane Trafficking; Metabolism; Metabolism of lipids; Muscle contraction; Neuronal System; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Potassium Channels; Potassium transport channels; RNA Polymerase II Transcription; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation of white adipocyte differentiation; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transport of small molecules; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K42693031","pert_iname":"glimepiride","canonical_smiles":"CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCC(C)CC3)C1=O","inchi_key":"WIGIZIANZCJQQY-UHFFFAOYSA-N","target":"KCNJ11; ABCC8","MOA":"Insulin secretagogue","is_touchstone":1,"pubchem_cid":"3476","chembl_id":"CHEMBL149223","molregno":248357,"PubChem_ID":3476,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"glimepiride","MOAclue":"Insulin secretagogue","mergeMOA":"Insulin secretagogue","t_gn_sym":"ABCC8; CYP2C9; KCNJ1; KCNJ11; SERPINE1; SLC2A4","mergeTargets":"KCNJ11; ABCC8; CYP2C9; KCNJ1; SERPINE1; SLC2A4","Ntar":6,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Cellular hexose transport; Circadian Clock; Cytochrome P450 - arranged by substrate type; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Developmental Biology; Disease; Disorders of transmembrane transporters; Dissolution of Fibrin Clot; ECM proteoglycans; Extracellular matrix organization; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Membrane Trafficking; Metabolism; Metabolism of lipids; Muscle contraction; Neuronal System; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Potassium Channels; Potassium transport channels; RNA Polymerase II Transcription; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation of white adipocyte differentiation; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transport of small molecules; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K52959329","pert_iname":"mitiglinide","canonical_smiles":"OC(=O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1","inchi_key":"WPGGHFDDFPHPOB-BBWFWOEESA-N","target":"ABCC8","MOA":"Insulin secretagogue","NameAliasMer":"mitiglinide","mergeMOA":"Insulin secretagogue","t_gn_sym":"ABCC8; KCNJ10; KCNJ11; PPARG","mergeTargets":"ABCC8; KCNJ10; KCNJ11; PPARG","Ntar":4,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Cardiac conduction; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Developmental Biology; Disease; Disorders of transmembrane transporters; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Gene expression (Transcription); Generic Transcription Pathway; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Intracellular signaling by second messengers; Inwardly rectifying K+ channels; Ion homeostasis; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-translational protein modification; Potassium Channels; Potassium transport channels; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K84658672","pert_iname":"nateglinide","canonical_smiles":"CC(C)[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O","inchi_key":"OELFLUMRDSZNSF-ULQDDVLXSA-N","target":"KCNJ11; ABCC8","MOA":"Insulin secretagogue","is_touchstone":1,"pubchem_cid":"5311309","NameAliasMer":"nateglinide","MOAclue":"Insulin secretagogue","mergeMOA":"Insulin secretagogue","t_gn_sym":"ABCC8; CYP2C9; CYP3A4; INS; KCNJ10; KCNJ11; PPARG","mergeTargets":"KCNJ11; ABCC8; CYP2C9; CYP3A4; INS; KCNJ10; PPARG","Ntar":7,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Aflatoxin activation and detoxification; Amyloid fiber formation; Arachidonic acid metabolism; Asparagine N-linked glycosylation; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPI-mediated anterograde transport; CYP2E1 reactions; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Developmental Biology; Disease; Disorders of transmembrane transporters; ER to Golgi Anterograde Transport; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Gene expression (Transcription); Generic Transcription Pathway; IRS activation; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Insulin processing; Insulin receptor recycling; Insulin receptor signalling cascade; Integration of energy metabolism; Intracellular signaling by second messengers; Inwardly rectifying K+ channels; Ion homeostasis; MECP2 regulates transcription factors; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Negative regulation of the PI3K/AKT network; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Receptor transcription pathway; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Peptide hormone metabolism; Phase I - Functionalization of compounds; Post-translational protein modification; Potassium Channels; Potassium transport channels; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signal attenuation; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Synthesis, secretion, and deacylation of Ghrelin; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of small molecules; Transport to the Golgi and subsequent modification; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K44353683","pert_iname":"nateglinide","canonical_smiles":"CC(C)[C@H]1CC[C@@H](CC1)C(=O)N[C@H](Cc1ccccc1)C(O)=O","inchi_key":"OELFLUMRDSZNSF-BRWVUGGUSA-N","target":"KCNJ11; ABCC8","MOA":"Insulin secretagogue","is_touchstone":1,"pubchem_cid":"5311309","NameAliasMer":"nateglinide","MOAclue":"Insulin secretagogue","mergeMOA":"Insulin secretagogue","t_gn_sym":"ABCC8; CYP2C9; CYP3A4; INS; KCNJ10; KCNJ11; PPARG","mergeTargets":"KCNJ11; ABCC8; CYP2C9; CYP3A4; INS; KCNJ10; PPARG","Ntar":7,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Aflatoxin activation and detoxification; Amyloid fiber formation; Arachidonic acid metabolism; Asparagine N-linked glycosylation; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPI-mediated anterograde transport; CYP2E1 reactions; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Developmental Biology; Disease; Disorders of transmembrane transporters; ER to Golgi Anterograde Transport; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Gene expression (Transcription); Generic Transcription Pathway; IRS activation; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Insulin processing; Insulin receptor recycling; Insulin receptor signalling cascade; Integration of energy metabolism; Intracellular signaling by second messengers; Inwardly rectifying K+ channels; Ion homeostasis; MECP2 regulates transcription factors; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Negative regulation of the PI3K/AKT network; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Receptor transcription pathway; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Peptide hormone metabolism; Phase I - Functionalization of compounds; Post-translational protein modification; Potassium Channels; Potassium transport channels; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signal attenuation; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Synthesis, secretion, and deacylation of Ghrelin; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of small molecules; Transport to the Golgi and subsequent modification; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K82846253","pert_iname":"repaglinide","canonical_smiles":"CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(O)=O","inchi_key":"FAEKWTJYAYMJKF-QHCPKHFHSA-N","target":"KCNJ11; ABCC8","MOA":"Insulin secretagogue","is_touchstone":1,"pubchem_cid":"65981","chembl_id":"CHEMBL1272","molregno":248669,"PubChem_ID":65981,"DrugBank_ID":"DB00912","pref_name":"REPAGLINIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1998,"availability_type":1,"usan_stem":"-glinide","usan_stem_definition":"antidiabetic, SGLT2 inhibitors, not phlorozin derivatives","withdrawn_flag":0,"mechanism_of_action":"Sulfonylurea receptor 1, Kir6.2 blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"repaglinide","MOAclue":"Insulin secretagogue","mergeMOA":"Insulin secretagogue; Sulfonylurea receptor 1, Kir6.2 blocker","t_gn_sym":"ABCC8; CYP2C8; CYP3A5; INS; KCNJ1; KCNJ11; PPARG; SLCO1B1","mergeTargets":"KCNJ11; ABCC8; CYP2C8; CYP3A5; INS; KCNJ1; PPARG; SLCO1B1","Ntar":8,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Aflatoxin activation and detoxification; Amyloid fiber formation; Arachidonic acid metabolism; Asparagine N-linked glycosylation; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPI-mediated anterograde transport; CYP2E1 reactions; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Developmental Biology; Disease; Disorders of transmembrane transporters; ER to Golgi Anterograde Transport; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme degradation; IRS activation; Insulin processing; Insulin receptor recycling; Insulin receptor signalling cascade; Integration of energy metabolism; Intracellular signaling by second messengers; Inwardly rectifying K+ channels; Ion homeostasis; MECP2 regulates transcription factors; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Muscle contraction; Negative regulation of the PI3K/AKT network; Neuronal System; Nuclear Receptor transcription pathway; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Peptide hormone metabolism; Phase I - Functionalization of compounds; Post-translational protein modification; Potassium Channels; Potassium transport channels; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of PTEN gene transcription; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; SLC transporter disorders; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signal attenuation; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Synthesis, secretion, and deacylation of Ghrelin; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Transport to the Golgi and subsequent modification; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K58501140","pert_iname":"TAK-875","canonical_smiles":"Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3[C@H](CC(O)=O)COc3c2)c1","inchi_key":"BZCALJIHZVNMGJ-HSZRJFAPSA-N","target":"FFAR1","MOA":"Insulin secretagogue","NameAliasMer":"TAK-875","mergeMOA":"Insulin secretagogue","mergeTargets":"FFAR1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion; Free fatty acid receptors; Free fatty acids regulate insulin secretion; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Incretin synthesis, secretion, and inactivation; Integration of energy metabolism; Metabolism; Metabolism of proteins; Peptide hormone metabolism; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP)"}
{"pert_id":"BRD-K06792661","pert_iname":"narciclasine","canonical_smiles":"O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O","inchi_key":"LZAZURSABQIKGB-AEKGRLRDSA-N","target":"RHOA","MOA":"LIM kinase activator; Rho associated kinase activator; Coflilin signaling pathway activator","is_touchstone":1,"pubchem_cid":"72376","chembl_id":"CHEMBL98745","molregno":162058,"PubChem_ID":72376,"pref_name":"NARCICLASINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"narciclasine","MOAclue":"Coflilin signaling pathway activator; LIM kinase activator; Rho associated kinase activator","mergeMOA":"LIM kinase activator; Rho associated kinase activator; Coflilin signaling pathway activator","t_gn_sym":"RHOA","mergeTargets":"RHOA","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Axonal growth inhibition (RHOA activation); Axonal growth stimulation; Beta-catenin independent WNT signaling; Death Receptor Signalling; Deubiquitination; Developmental Biology; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERBB2 Regulates Cell Motility; G alpha (12/13) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; Immune System; Innate Immune System; Metabolism of proteins; Nervous system development; Neutrophil degranulation; Ovarian tumor domain proteases; PCP/CE pathway; PI3K/AKT activation; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Platelet activation, signaling and aggregation; Post-translational protein modification; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate ROCKs; RHO GTPases Activate Rhotekin and Rhophilins; RHO GTPases activate CIT; RHO GTPases activate KTN1; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOC GTPase cycle; SLIT2:ROBO1 increases RHOA activity; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); VEGFA-VEGFR2 Pathway; p75 NTR receptor-mediated signalling; p75NTR regulates axonogenesis"}
{"pert_id":"BRD-K64857848","pert_iname":"XMD-885","canonical_smiles":"COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCN(C)CC1","inchi_key":"DDTPGANIPBKTNU-UHFFFAOYSA-N","target":"LRRK2; MAPK7","MOA":"MAP kinase inhibitor; Leucine rich repeat kinase inhibitor","is_touchstone":1,"pubchem_cid":"46844147","chembl_id":"CHEMBL1673039","molregno":1070560,"PubChem_ID":46844147,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"XMD-885","MOAclue":"Leucine rich repeat kinase inhibitor; MAP kinase inhibitor","mergeMOA":"MAP kinase inhibitor; Leucine rich repeat kinase inhibitor","t_gn_sym":"LRRK2; MAPK7","mergeTargets":"LRRK2; MAPK7","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Developmental Biology; ERK/MAPK targets; ERKs are inactivated; G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Immune System; Innate Immune System; Interleukin-17 signaling; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Nervous system development; Nuclear Events (kinase and transcription factor activation); PTK6 promotes HIF1A stabilization; RET signaling; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signalling to ERK5; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-K42500029","pert_iname":"CGP-57380","canonical_smiles":"Nc1ncnc2[nH]nc(Nc3ccc(F)cc3)c12","inchi_key":"UQPMANVRZYYQMD-UHFFFAOYSA-N","target":"MKNK1","MOA":"MAP kinase inhibitor; MAPK-interacting kinase inhibitor","is_touchstone":1,"pubchem_cid":"11644425","chembl_id":"CHEMBL1240885","molregno":700097,"PubChem_ID":11644425,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CGP-57380","MOAclue":"MAP kinase inhibitor","mergeMOA":"MAP kinase inhibitor; MAPK-interacting kinase inhibitor","t_gn_sym":"AURKB; LCK; MKNK1; MKNK2; SGK1","mergeTargets":"MKNK1; AURKB; LCK; MKNK2; SGK1","Ntar":5,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Adaptive Immune System; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; EML4 and NUDC in mitotic spindle formation; FLT3 Signaling; FLT3 signaling through SRC family kinases; GPVI-mediated activation cascade; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; HIV Infection; Hemostasis; Host Interactions of HIV factors; Immune System; Infectious disease; Innate Immune System; Interleukin-2 family signaling; Interleukin-2 signaling; Intracellular signaling by second messengers; Ion channel transport; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; NGF-stimulated transcription; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Nuclear Events (kinase and transcription factor activation); PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phosphorylation of CD3 and TCR zeta chains; Platelet activation, signaling and aggregation; Post-translational protein modification; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHOH GTPase cycle; RNA Polymerase II Transcription; Regulation of KIT signaling; Regulation of MECP2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Spry regulation of FGF signaling; Stimuli-sensing channels; TCR signaling; The role of Nef in HIV-1 replication and disease pathogenesis; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Translocation of ZAP-70 to Immunological synapse; Transport of small molecules"}
{"pert_id":"BRD-K68756823","pert_iname":"FR-180204","canonical_smiles":"Nc1[nH]nc2nnc(cc12)-c1c(nn2ccccc12)-c1ccccc1","inchi_key":"XVECMUKVOMUNLE-UHFFFAOYSA-N","target":"MAPK1; MAPK3","MOA":"MAP kinase inhibitor","is_touchstone":1,"pubchem_cid":"53338808","NameAliasMer":"FR-180204","mergeMOA":"MAP kinase inhibitor","t_gn_sym":"MAPK3","mergeTargets":"MAPK1; MAPK3","Ntar":2,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Activation of the AP-1 family of transcription factors; Advanced glycosylation endproduct receptor signaling; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptotic factor-mediated response; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Ca-dependent events; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Estrogen-stimulated signaling through PRKCZ; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of apoptosome; Frs2-mediated activation; G alpha (i) signalling events; G alpha (q) signalling events; G-protein mediated events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; Hemostasis; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interferon Signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nuclear events stimulated by ALK signaling in cancer; Oncogene Induced Senescence; Oncogenic MAPK signaling; Opioid Signalling; Oxidative Stress Induced Senescence; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PTEN Regulation; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Programmed Cell Death; Prolonged ERK activation events; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recycling pathway of L1; Regulation of HSF1-mediated heat shock response; Regulation of PTEN gene transcription; Regulation of actin dynamics for phagocytic cup formation; Regulation of the apoptosome activity; Response of Mtb to phagocytosis; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal attenuation; Signal transduction by L1; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by MAPK mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Spry regulation of FGF signaling; Suppression of apoptosis; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX2; Transmission across Chemical Synapses; phospho-PLA2 pathway"}
{"pert_id":"BRD-K50387473","pert_iname":"XMD-892","canonical_smiles":"CCOc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCC(O)CC1","inchi_key":"QAPAJIZPZGWAND-UHFFFAOYSA-N","target":"MAPK7","MOA":"MAP kinase inhibitor","is_touchstone":1,"pubchem_cid":"46843772","chembl_id":"CHEMBL1673046","molregno":1070567,"PubChem_ID":46843772,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"XMD-892","MOAclue":"MAP kinase inhibitor","mergeMOA":"MAP kinase inhibitor","t_gn_sym":"DCLK2; LRRK2; MAPK7; PLK4; TNK1","mergeTargets":"MAPK7; DCLK2; LRRK2; PLK4; TNK1","Ntar":5,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Axon guidance; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Cilium Assembly; Cytokine Signaling in Immune system; Developmental Biology; ERK/MAPK targets; ERKs are inactivated; G alpha (q) signalling events; G2/M Transition; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Immune System; Innate Immune System; Interleukin-17 signaling; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Mitotic G2-G2/M phases; Mitotic Prometaphase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Nervous system development; Nuclear Events (kinase and transcription factor activation); Organelle biogenesis and maintenance; PTK6 promotes HIF1A stabilization; RET signaling; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signalling to ERK5; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-K91456750","pert_iname":"sacubitril","canonical_smiles":"CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)CCC(O)=O","inchi_key":"PYNXFZCZUAOOQC-UTKZUKDTSA-N","target":"MME","MOA":"Neprilysin inhibitor","NameAliasMer":"sacubitril","mergeMOA":"Neprilysin inhibitor","t_gn_sym":"MME","mergeTargets":"MME","Ntar":1,"isLAD":false,"Target_pathway":"Immune System; Innate Immune System; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Neutrophil degranulation; Peptide hormone metabolism"}
{"pert_id":"BRD-K89337853","pert_iname":"minodronic-acid","canonical_smiles":"OC(Cc1cnc2ccccn12)(P(O)(O)=O)P(O)(O)=O","inchi_key":"VMMKGHQPQIEGSQ-UHFFFAOYSA-N","target":"FDPS","MOA":"Osteoclast inhibitor; Bone resorption inhibitor","NameAliasMer":"minodronic-acid","mergeMOA":"Osteoclast inhibitor; Bone resorption inhibitor","mergeTargets":"FDPS","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Cholesterol biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroids; Regulation of cholesterol biosynthesis by SREBP (SREBF)"}
{"pert_id":"BRD-K05185389","pert_iname":"risedronate","canonical_smiles":"OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O","inchi_key":"IIDJRNMFWXDHID-UHFFFAOYSA-N","target":"FDPS","MOA":"Osteoclast inhibitor","NameAliasMer":"risedronate","mergeMOA":"Osteoclast inhibitor","t_gn_sym":"BGLAP; FDPS","mergeTargets":"FDPS; BGLAP","Ntar":2,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Cholesterol biosynthesis; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Post-translational protein modification; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of cholesterol biosynthesis by SREBP (SREBF); Removal of aminoterminal propeptides from gamma-carboxylated proteins; Transcriptional regulation by RUNX2; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus"}
{"pert_id":"BRD-K84253429","pert_iname":"zoledronic-acid","canonical_smiles":"OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O","inchi_key":"XRASPMIURGNCCH-UHFFFAOYSA-N","target":"FDPS","MOA":"Osteoclast inhibitor; Bone resorption inhibitor; Metalloproteinase inhibitor; Farnesyl pyrophosphate synthase inhibitor","NameAliasMer":"zoledronic-acid","mergeMOA":"Osteoclast inhibitor; Bone resorption inhibitor; Metalloproteinase inhibitor; Farnesyl pyrophosphate synthase inhibitor","mergeTargets":"FDPS","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Cholesterol biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroids; Regulation of cholesterol biosynthesis by SREBP (SREBF)"}
{"pert_id":"BRD-A54927599","pert_iname":"KF-38789","canonical_smiles":"COc1ccc(C2CC(=NCCS2)c2c(O)cc(C)oc2=O)c(OC)c1","inchi_key":"NHFIAAAMCYVRIW-UHFFFAOYSA-N","target":"SELP","MOA":"P selectin inhibitor","is_touchstone":1,"pubchem_cid":"5310849","NameAliasMer":"KF-38789","MOAclue":"P-selectin inhibitor","mergeMOA":"P selectin inhibitor; P-selectin inhibitor","t_gn_sym":"SELP","mergeTargets":"SELP","Ntar":1,"isLAD":false,"Target_pathway":"Cell surface interactions at the vascular wall; Hemostasis; Platelet activation, signaling and aggregation; Platelet degranulation; Response to elevated platelet cytosolic Ca2+"}
{"pert_id":"BRD-K32531356","pert_iname":"ammonium-perfluorocaprylate","canonical_smiles":"OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F","inchi_key":"SNGREZUHAYWORS-UHFFFAOYSA-N","target":"PIM1","MOA":"Pim kinase inhibitor","NameAliasMer":"ammonium-perfluorocaprylate","mergeMOA":"Pim kinase inhibitor","mergeTargets":"PIM1","Ntar":1,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; FLT3 signaling in disease; Immune System; Interleukin-4 and Interleukin-13 signaling; STAT5 activation downstream of FLT3 ITD mutants; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by Interleukins"}
{"pert_id":"BRD-K43187018","pert_iname":"GDC-0349","canonical_smiles":"CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)C1COC1","inchi_key":"RGJOJUGRHPQXGF-INIZCTEOSA-N","target":"PIK3CA","MOA":"Pim kinase inhibitor","NameAliasMer":"GDC-0349","mergeMOA":"Pim kinase inhibitor","mergeTargets":"PIK3CA","Ntar":1,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Metabolism; Metabolism of lipids; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; Regulation of signaling by CBL; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K95885906","pert_iname":"quercetagetin","canonical_smiles":"COc1ccc(cc1OC)-c1oc2cc(OC)c(OC)c(OC)c2c(=O)c1OC","inchi_key":"CHXSDKWBSFDZEU-UHFFFAOYSA-N","target":"PIM1","MOA":"Pim kinase inhibitor","is_touchstone":1,"pubchem_cid":"386331","chembl_id":"CHEMBL225698","molregno":379527,"PubChem_ID":386331,"pref_name":"HEXAMETHOXYFLAVONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"quercetagetin","MOAclue":"PIM inhibitor","mergeMOA":"Pim kinase inhibitor; PIM inhibitor","t_gn_sym":"MAPK8; PIM1","mergeTargets":"PIM1; MAPK8","Ntar":2,"isLAD":false,"Target_pathway":"Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of the AP-1 family of transcription factors; Apoptosis; Axon guidance; Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Death Receptor Signalling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; FCERI mediated MAPK activation; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nervous system development; Netrin-1 signaling; Oxidative Stress Induced Senescence; Programmed Cell Death; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by Interleukins; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; WNT5:FZD7-mediated leishmania damping; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K80700417","pert_iname":"SGI-1776","canonical_smiles":"CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1","inchi_key":"MHXGEROHKGDZGO-UHFFFAOYSA-N","target":"PIM2; FLT3; PIM3; PIM1","MOA":"Pim kinase inhibitor","NameAliasMer":"SGI-1776","mergeMOA":"Pim kinase inhibitor","mergeTargets":"PIM2; FLT3; PIM3; PIM1","Ntar":4,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Drug resistance of FLT3 mutants; FLT3 Signaling; FLT3 mutants bind TKIs; FLT3 signaling by CBL mutants; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Insulin receptor signalling cascade; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; KW2449-resistant FLT3 mutants; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of FLT3; Negative regulation of the PI3K/AKT network; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); crenolanib-resistant FLT3 mutants; gilteritinib-resistant FLT3 mutants; lestaurtinib-resistant FLT3 mutants; linifanib-resistant FLT3 mutants; midostaurin-resistant FLT3 mutants; pexidartinib-resistant FLT3 mutants; ponatinib-resistant FLT3 mutants; quizartinib-resistant FLT3 mutants; semaxanib-resistant FLT3 mutants; sorafenib-resistant FLT3 mutants; sunitinib-resistant FLT3 mutants; tamatinib-resistant FLT3 mutants; tandutinib-resistant FLT3 mutants"}
{"pert_id":"BRD-K50691590","pert_iname":"bortezomib","canonical_smiles":"CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1=CNC=CN1)B(O)O","inchi_key":"RFGAQTOFZHCFHG-NVXWUHKLSA-N","target":"PSMB1; PSMB2; PSMB5","MOA":"Proteasome inhibitor; NFKB pathway inhibitor","is_touchstone":0,"pubchem_cid":"73707406","NameAliasMer":"bortezomib","mergeMOA":"Proteasome inhibitor; NFKB pathway inhibitor","t_gn_sym":"AIFM1; BAX; BCL2L11; CASP9; CYCS; DIABLO; IL6; JUN; MAPK8; NFKBIA; PSMA1; PSMA2; PSMA3; PSMA4; PSMA5; PSMA6; PSMA7; PSMA8; PSMB1; PSMB10; PSMB2; PSMB3; PSMB4; PSMB5; PSMB6; PSMB7; PSMB8; PSMD1; PSMD2; RELA; TP53; VEGFA","mergeTargets":"PSMB1; PSMB2; PSMB5; AIFM1; BAX; BCL2L11; CASP9; CYCS; DIABLO; IL6; JUN; MAPK8; NFKBIA; PSMA1; PSMA2; PSMA3; PSMA4; PSMA5; PSMA6; PSMA7; PSMA8; PSMB10; PSMB3; PSMB4; PSMB6; PSMB7; PSMB8; PSMD1; PSMD2; RELA; TP53; VEGFA","Ntar":32,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; AKT phosphorylates targets in the cytosol; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Securin; APC/C:Cdc20 mediated degradation of mitotic proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AUF1 (hnRNP D0) binds and destabilizes mRNA; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of HOX genes during differentiation; Activation of NF-kappaB in B cells; Activation of NOXA and translocation to mitochondria; Activation of PUMA and translocation to mitochondria; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of caspases through apoptosome-mediated cleavage; Activation of the AP-1 family of transcription factors; Activation, translocation and oligomerization of BAX; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen processing-Cross presentation; Antigen processing: Ubiquitination & Proteasome degradation; Apoptosis; Apoptotic factor-mediated response; Assembly of the pre-replicative complex; Association of TriC/CCT with target proteins during biosynthesis; Asymmetric localization of PCP proteins; Autodegradation of Cdh1 by Cdh1:APC/C; Autodegradation of the E3 ubiquitin ligase COP1; Axon guidance; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CD209 (DC-SIGN) signaling; CDK-mediated phosphorylation and removal of Cdc6; CDT1 association with the CDC6:ORC:origin complex; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular response to chemical stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Class I MHC mediated antigen processing & presentation; Constitutive Signaling by AKT1 E17K in Cancer; Cross-presentation of soluble exogenous antigens (endosomes); Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; DSCAM interactions; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Defective CFTR causes cystic fibrosis; Degradation of AXIN; Degradation of DVL; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; ESR-mediated signaling; Estrogen-dependent gene expression; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FLT3 Signaling; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Formation of Senescence-Associated Heterochromatin Foci (SAHF); Formation of apoptosome; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hemostasis; Hh mutants abrogate ligand secretion; Hh mutants are degraded by ERAD; Host Interactions of HIV factors; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interferon Signaling; Interferon alpha/beta signaling; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; Leishmania parasite growth and survival; Loss of Function of TP53 in Cancer; Loss of function of TP53 in cancer due to loss of tetramerization ability; M Phase; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of polyamines; Metabolism of proteins; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; NIK-->noncanonical NF-kB signaling; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; NTRK3 as a dependence receptor; Neddylation; Negative regulation of NOTCH4 signaling; Nervous system development; Netrin-1 signaling; Neurodegenerative Diseases; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Oncogenic MAPK signaling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PCP/CE pathway; PI3K/AKT Signaling in Cancer; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PKMTs methylate histone lysines; PTEN Regulation; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Programmed Cell Death; Protein folding; Purinergic signaling in leishmaniasis infection; Pyroptosis; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; ROS sensing by NFE2L2; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX3 regulates BCL2L11 (BIM) transcription; RUNX3 regulates CDKN1A transcription; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulated Necrosis; Regulated proteolysis of p75NTR; Regulation of APC/C activators between G1/S and early anaphase; Regulation of Apoptosis; Regulation of HMOX1 expression and activity; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PTEN gene transcription; Regulation of PTEN stability and activity; Regulation of RAS by GAPs; Regulation of RUNX2 expression and activity; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression; Regulation of TP53 Expression and Degradation; Regulation of activated PAK-2p34 by proteasome mediated degradation; Regulation of expression of SLITs and ROBOs; Regulation of gene expression by Hypoxia-inducible Factor; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Regulation of ornithine decarboxylase (ODC); Regulation of the apoptosome activity; Release of apoptotic factors from the mitochondria; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; Response to elevated platelet cytosolic Ca2+; S Phase; SARS-CoV Infections; SCF(Skp2)-mediated degradation of p27/p21; SCF-beta-TrCP mediated degradation of Emi1; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; SUMOylation of transcription factors; Senescence-Associated Secretory Phenotype (SASP); Separation of Sister Chromatids; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by Hedgehog; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Stabilization of p53; Switching of origins to a post-replicative state; Synthesis of DNA; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TNFR2 non-canonical NF-kB pathway; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; The citric acid (TCA) cycle and respiratory electron transport; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; UCH proteinases; Ub-specific processing proteases; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vif-mediated degradation of APOBEC3G; Vpu mediated degradation of CD4; WNT5:FZD7-mediated leishmania damping; ZBP1(DAI) mediated induction of type I IFNs; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K88510285","pert_iname":"bortezomib","canonical_smiles":"CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O","inchi_key":"GXJABQQUPOEUTA-RDJZCZTQSA-N","target":"PSMB1; PSMB2; PSMB5","MOA":"Proteasome inhibitor; NFKB pathway inhibitor","is_touchstone":0,"pubchem_cid":"73707406","NameAliasMer":"bortezomib","mergeMOA":"Proteasome inhibitor; NFKB pathway inhibitor","t_gn_sym":"AIFM1; BAX; BCL2L11; CASP9; CYCS; DIABLO; IL6; JUN; MAPK8; NFKBIA; PSMA1; PSMA2; PSMA3; PSMA4; PSMA5; PSMA6; PSMA7; PSMA8; PSMB1; PSMB10; PSMB2; PSMB3; PSMB4; PSMB5; PSMB6; PSMB7; PSMB8; PSMD1; PSMD2; RELA; TP53; VEGFA","mergeTargets":"PSMB1; PSMB2; PSMB5; AIFM1; BAX; BCL2L11; CASP9; CYCS; DIABLO; IL6; JUN; MAPK8; NFKBIA; PSMA1; PSMA2; PSMA3; PSMA4; PSMA5; PSMA6; PSMA7; PSMA8; PSMB10; PSMB3; PSMB4; PSMB6; PSMB7; PSMB8; PSMD1; PSMD2; RELA; TP53; VEGFA","Ntar":32,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; AKT phosphorylates targets in the cytosol; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Securin; APC/C:Cdc20 mediated degradation of mitotic proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AUF1 (hnRNP D0) binds and destabilizes mRNA; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of HOX genes during differentiation; Activation of NF-kappaB in B cells; Activation of NOXA and translocation to mitochondria; Activation of PUMA and translocation to mitochondria; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of caspases through apoptosome-mediated cleavage; Activation of the AP-1 family of transcription factors; Activation, translocation and oligomerization of BAX; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen processing-Cross presentation; Antigen processing: Ubiquitination & Proteasome degradation; Apoptosis; Apoptotic factor-mediated response; Assembly of the pre-replicative complex; Association of TriC/CCT with target proteins during biosynthesis; Asymmetric localization of PCP proteins; Autodegradation of Cdh1 by Cdh1:APC/C; Autodegradation of the E3 ubiquitin ligase COP1; Axon guidance; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CD209 (DC-SIGN) signaling; CDK-mediated phosphorylation and removal of Cdc6; CDT1 association with the CDC6:ORC:origin complex; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular response to chemical stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Class I MHC mediated antigen processing & presentation; Constitutive Signaling by AKT1 E17K in Cancer; Cross-presentation of soluble exogenous antigens (endosomes); Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; DSCAM interactions; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Defective CFTR causes cystic fibrosis; Degradation of AXIN; Degradation of DVL; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; ESR-mediated signaling; Estrogen-dependent gene expression; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FLT3 Signaling; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Formation of Senescence-Associated Heterochromatin Foci (SAHF); Formation of apoptosome; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hemostasis; Hh mutants abrogate ligand secretion; Hh mutants are degraded by ERAD; Host Interactions of HIV factors; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interferon Signaling; Interferon alpha/beta signaling; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; Leishmania parasite growth and survival; Loss of Function of TP53 in Cancer; Loss of function of TP53 in cancer due to loss of tetramerization ability; M Phase; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of polyamines; Metabolism of proteins; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; NIK-->noncanonical NF-kB signaling; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; NTRK3 as a dependence receptor; Neddylation; Negative regulation of NOTCH4 signaling; Nervous system development; Netrin-1 signaling; Neurodegenerative Diseases; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Oncogenic MAPK signaling; Orc1 removal from chromatin; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PCP/CE pathway; PI3K/AKT Signaling in Cancer; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PKMTs methylate histone lysines; PTEN Regulation; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Programmed Cell Death; Protein folding; Purinergic signaling in leishmaniasis infection; Pyroptosis; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; ROS sensing by NFE2L2; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX3 regulates BCL2L11 (BIM) transcription; RUNX3 regulates CDKN1A transcription; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulated Necrosis; Regulated proteolysis of p75NTR; Regulation of APC/C activators between G1/S and early anaphase; Regulation of Apoptosis; Regulation of HMOX1 expression and activity; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PTEN gene transcription; Regulation of PTEN stability and activity; Regulation of RAS by GAPs; Regulation of RUNX2 expression and activity; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression; Regulation of TP53 Expression and Degradation; Regulation of activated PAK-2p34 by proteasome mediated degradation; Regulation of expression of SLITs and ROBOs; Regulation of gene expression by Hypoxia-inducible Factor; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Regulation of ornithine decarboxylase (ODC); Regulation of the apoptosome activity; Release of apoptotic factors from the mitochondria; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; Response to elevated platelet cytosolic Ca2+; S Phase; SARS-CoV Infections; SCF(Skp2)-mediated degradation of p27/p21; SCF-beta-TrCP mediated degradation of Emi1; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; SUMOylation of transcription factors; Senescence-Associated Secretory Phenotype (SASP); Separation of Sister Chromatids; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by Hedgehog; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Stabilization of p53; Switching of origins to a post-replicative state; Synthesis of DNA; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TNFR2 non-canonical NF-kB pathway; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; The citric acid (TCA) cycle and respiratory electron transport; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; UCH proteinases; Ub-specific processing proteases; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vif-mediated degradation of APOBEC3G; Vpu mediated degradation of CD4; WNT5:FZD7-mediated leishmania damping; ZBP1(DAI) mediated induction of type I IFNs; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K15179879","pert_iname":"carfilzomib","canonical_smiles":"CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1","inchi_key":"BLMPQMFVWMYDKT-NZTKNTHTSA-N","target":"PSMB1; PSMB2; PSMB5; PSMB8; PSMB9; PSMB10","MOA":"Proteasome inhibitor","NameAliasMer":"carfilzomib","mergeMOA":"Proteasome inhibitor","t_gn_sym":"PSMB1; PSMB10; PSMB2; PSMB5; PSMB8; PSMB9","mergeTargets":"PSMB1; PSMB2; PSMB5; PSMB8; PSMB9; PSMB10","Ntar":6,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Securin; APC/C:Cdc20 mediated degradation of mitotic proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AUF1 (hnRNP D0) binds and destabilizes mRNA; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; Antigen processing: Ubiquitination & Proteasome degradation; Apoptosis; Assembly of the pre-replicative complex; Asymmetric localization of PCP proteins; Autodegradation of Cdh1 by Cdh1:APC/C; Autodegradation of the E3 ubiquitin ligase COP1; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CDK-mediated phosphorylation and removal of Cdc6; CDT1 association with the CDC6:ORC:origin complex; CLEC7A (Dectin-1) signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Class I MHC mediated antigen processing & presentation; Cross-presentation of soluble exogenous antigens (endosomes); Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DNA Replication; DNA Replication Pre-Initiation; Dectin-1 mediated noncanonical NF-kB signaling; Defective CFTR causes cystic fibrosis; Degradation of AXIN; Degradation of DVL; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hh mutants abrogate ligand secretion; Hh mutants are degraded by ERAD; Host Interactions of HIV factors; Immune System; Infectious disease; Innate Immune System; Interferon Signaling; Interferon alpha/beta signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Intracellular signaling by second messengers; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK6/MAPK4 signaling; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of polyamines; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; NIK-->noncanonical NF-kB signaling; Neddylation; Negative regulation of NOTCH4 signaling; Nervous system development; Neutrophil degranulation; Orc1 removal from chromatin; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PCP/CE pathway; PIP3 activates AKT signaling; PTEN Regulation; Post-translational protein modification; Programmed Cell Death; RAF/MAP kinase cascade; RNA Polymerase II Transcription; ROS sensing by NFE2L2; RUNX1 regulates transcription of genes involved in differentiation of HSCs; Regulation of APC/C activators between G1/S and early anaphase; Regulation of Apoptosis; Regulation of HMOX1 expression and activity; Regulation of PTEN stability and activity; Regulation of RAS by GAPs; Regulation of RUNX2 expression and activity; Regulation of RUNX3 expression and activity; Regulation of activated PAK-2p34 by proteasome mediated degradation; Regulation of expression of SLITs and ROBOs; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Regulation of ornithine decarboxylase (ODC); S Phase; SCF(Skp2)-mediated degradation of p27/p21; SCF-beta-TrCP mediated degradation of Emi1; Separation of Sister Chromatids; Signal Transduction; Signaling by Hedgehog; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by ROBO receptors; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Stabilization of p53; Switching of origins to a post-replicative state; Synthesis of DNA; TCF dependent signaling in response to WNT; TCR signaling; TNFR2 non-canonical NF-kB pathway; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transport of small molecules; UCH proteinases; Ub-specific processing proteases; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; Vif-mediated degradation of APOBEC3G; Vpu mediated degradation of CD4; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K60230970","pert_iname":"MG-132","canonical_smiles":"CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O","inchi_key":"TZYWCYJVHRLUCT-VABKMULXSA-N","target":"PSMB1","MOA":"Proteasome inhibitor","is_touchstone":1,"pubchem_cid":"462382","chembl_id":"CHEMBL64925","molregno":99755,"PubChem_ID":462382,"pref_name":"MG-132","max_phase":0,"therapeutic_flag":0,"molecule_type":"Protein","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MG-132","MOAclue":"Proteasome inhibitor","mergeMOA":"Proteasome inhibitor","t_gn_sym":"PSMB1","mergeTargets":"PSMB1","Ntar":1,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Securin; APC/C:Cdc20 mediated degradation of mitotic proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AUF1 (hnRNP D0) binds and destabilizes mRNA; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; Antigen processing: Ubiquitination & Proteasome degradation; Apoptosis; Assembly of the pre-replicative complex; Asymmetric localization of PCP proteins; Autodegradation of Cdh1 by Cdh1:APC/C; Autodegradation of the E3 ubiquitin ligase COP1; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CDK-mediated phosphorylation and removal of Cdc6; CDT1 association with the CDC6:ORC:origin complex; CLEC7A (Dectin-1) signaling; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Class I MHC mediated antigen processing & presentation; Cross-presentation of soluble exogenous antigens (endosomes); Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DNA Replication; DNA Replication Pre-Initiation; Dectin-1 mediated noncanonical NF-kB signaling; Defective CFTR causes cystic fibrosis; Degradation of AXIN; Degradation of DVL; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hh mutants abrogate ligand secretion; Hh mutants are degraded by ERAD; Host Interactions of HIV factors; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Intracellular signaling by second messengers; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK6/MAPK4 signaling; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of polyamines; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; NIK-->noncanonical NF-kB signaling; Neddylation; Negative regulation of NOTCH4 signaling; Nervous system development; Neutrophil degranulation; Orc1 removal from chromatin; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PCP/CE pathway; PIP3 activates AKT signaling; PTEN Regulation; Post-translational protein modification; Programmed Cell Death; RAF/MAP kinase cascade; RNA Polymerase II Transcription; ROS sensing by NFE2L2; RUNX1 regulates transcription of genes involved in differentiation of HSCs; Regulation of APC/C activators between G1/S and early anaphase; Regulation of Apoptosis; Regulation of HMOX1 expression and activity; Regulation of PTEN stability and activity; Regulation of RAS by GAPs; Regulation of RUNX2 expression and activity; Regulation of RUNX3 expression and activity; Regulation of activated PAK-2p34 by proteasome mediated degradation; Regulation of expression of SLITs and ROBOs; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of mitotic cell cycle; Regulation of ornithine decarboxylase (ODC); S Phase; SCF(Skp2)-mediated degradation of p27/p21; SCF-beta-TrCP mediated degradation of Emi1; Separation of Sister Chromatids; Signal Transduction; Signaling by Hedgehog; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by ROBO receptors; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Stabilization of p53; Switching of origins to a post-replicative state; Synthesis of DNA; TCF dependent signaling in response to WNT; TCR signaling; TNFR2 non-canonical NF-kB pathway; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transport of small molecules; UCH proteinases; Ub-specific processing proteases; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; Vif-mediated degradation of APOBEC3G; Vpu mediated degradation of CD4; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K17140735","pert_iname":"SCH-79797","canonical_smiles":"CC(C)c1ccc(Cn2ccc3c2ccc4nc(NC5CC5)nc(N)c34)cc1","inchi_key":"AVXQPEKZIGPIJW-UHFFFAOYSA-N","target":"F2R","MOA":"Proteasome inhibitor","is_touchstone":1,"pubchem_cid":"4259181","chembl_id":"CHEMBL63426","molregno":101365,"PubChem_ID":4259181,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SCH-79797","MOAclue":"Proteasome inhibitor","mergeMOA":"Proteasome inhibitor","t_gn_sym":"F2R","mergeTargets":"F2R","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Common Pathway of Fibrin Clot Formation; Formation of Fibrin Clot (Clotting Cascade); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Peptide ligand-binding receptors; Platelet activation, signaling and aggregation; Signal Transduction; Signaling by GPCR; Thrombin signalling through proteinase activated receptors (PARs)"}
{"pert_id":"BRD-K04623885","pert_iname":"BIBR-1532","canonical_smiles":"CC(=C/C(=O)Nc1ccccc1C(O)=O)c1ccc2ccccc2c1","inchi_key":"PGFQXGLPJUCTOI-WYMLVPIESA-N","target":"TERT","MOA":"Telomerase inhibitor","NameAliasMer":"BIBR-1532","mergeMOA":"Telomerase inhibitor","mergeTargets":"TERT","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Chromosome Maintenance; Extension of Telomeres; Formation of the beta-catenin:TCF transactivating complex; Signal Transduction; Signaling by WNT; TCF dependent signaling in response to WNT; Telomere Extension By Telomerase; Telomere Maintenance"}
{"pert_id":"BRD-K19894101","pert_iname":"MST-312","canonical_smiles":"Oc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(O)c3O)c2)c1O","inchi_key":"MIQUEZGHEJGPJB-UHFFFAOYSA-N","target":"TERT","MOA":"Telomerase inhibitor","is_touchstone":1,"pubchem_cid":"10385095","chembl_id":"CHEMBL2170856","molregno":1430344,"PubChem_ID":10385095,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MST-312","MOAclue":"Telomerase inhibitor","mergeMOA":"Telomerase inhibitor","t_gn_sym":"TERT","mergeTargets":"TERT","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Chromosome Maintenance; Extension of Telomeres; Formation of the beta-catenin:TCF transactivating complex; Signal Transduction; Signaling by WNT; TCF dependent signaling in response to WNT; Telomere Extension By Telomerase; Telomere Maintenance"}
{"pert_id":"BRD-K08976401","pert_iname":"azelaic-acid","canonical_smiles":"OC(=O)CCCCCCCC(O)=O","inchi_key":"BDJRBEYXGGNYIS-UHFFFAOYSA-N","target":"TYR","MOA":"Tyrosinase inhibitor","NameAliasMer":"azelaic-acid","mergeMOA":"Tyrosinase inhibitor","mergeTargets":"TYR","Ntar":1,"isLAD":false,"Target_pathway":"Melanin biosynthesis; Metabolism; Metabolism of amino acids and derivatives"}
{"pert_id":"BRD-K61036791","pert_iname":"rucinol","canonical_smiles":"CCCCc1ccc(O)cc1O","inchi_key":"CSHZYWUPJWVTMQ-UHFFFAOYSA-N","target":"TYR","MOA":"Tyrosinase inhibitor","NameAliasMer":"rucinol","mergeMOA":"Tyrosinase inhibitor","mergeTargets":"TYR","Ntar":1,"isLAD":false,"Target_pathway":"Melanin biosynthesis; Metabolism; Metabolism of amino acids and derivatives"}
{"pert_id":"BRD-A65051990","pert_iname":"acenocoumarol","canonical_smiles":"CC(=O)CC(c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O","inchi_key":"VABCILAOYCMVPS-UHFFFAOYSA-N","target":"VKORC1","MOA":"Vitamin K antagonist","is_touchstone":0,"pubchem_cid":"54676537","chembl_id":"CHEMBL397420","molregno":394206,"PubChem_ID":54676537,"DrugBank_ID":"DB01418","pref_name":"ACENOCOUMAROL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-arol","usan_stem_definition":"anticoagulants (dicumarol type)","withdrawn_flag":0,"mechanism_of_action":"Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Inhibits the reduction of vitamin K by vitamin K epoxide reductase. This prevents carboxylation of vitamin K-dependent clotting factors, II, VII, XI and X, and interferes with coagulation.","NameAliasMer":"acenocoumarol","mergeMOA":"Vitamin K antagonist; Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor","t_gn_sym":"CYP2C9; RP11-196G11.1; VKORC1","mergeTargets":"VKORC1; CYP2C9; RP11-196G11.1","Ntar":3,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of vitamin K; Metabolism of vitamins and cofactors; Phase I - Functionalization of compounds; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K70592963","pert_iname":"phenindione","canonical_smiles":"O=C1C(C(=O)c2ccccc12)c1ccccc1","inchi_key":"NFBAXHOPROOJAW-UHFFFAOYSA-N","target":"VKORC1","MOA":"Vitamin K antagonist","is_touchstone":0,"pubchem_cid":"4760","chembl_id":"CHEMBL711","molregno":33727,"PubChem_ID":4760,"DrugBank_ID":"DB00498","pref_name":"PHENINDIONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"withdrawn_flag":0,"mechanism_of_action":"Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"phenindione","mergeMOA":"Vitamin K antagonist; Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor","t_gn_sym":"RP11-196G11.1; VKORC1","mergeTargets":"VKORC1; RP11-196G11.1","Ntar":2,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of fat-soluble vitamins; Metabolism of vitamin K; Metabolism of vitamins and cofactors"}
{"pert_id":"BRD-A49838158","pert_iname":"phenprocoumon","canonical_smiles":"CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O","inchi_key":"DQDAYGNAKTZFIW-UHFFFAOYSA-N","target":"VKORC1","MOA":"Vitamin K antagonist","NameAliasMer":"phenprocoumon","mergeMOA":"Vitamin K antagonist","t_gn_sym":"CYP2C9; RP11-196G11.1; VKORC1","mergeTargets":"VKORC1; CYP2C9; RP11-196G11.1","Ntar":3,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of vitamin K; Metabolism of vitamins and cofactors; Phase I - Functionalization of compounds; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K25991148","pert_iname":"warfarin","canonical_smiles":"CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O","inchi_key":"PJVWKTKQMONHTI-HNNXBMFYSA-N","target":"VKORC1","MOA":"Vitamin K antagonist","is_touchstone":1,"pubchem_cid":"54678486","chembl_id":"CHEMBL1464","molregno":394165,"PubChem_ID":54678486,"DrugBank_ID":"DB00682","pref_name":"WARFARIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1954,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-farin","usan_stem_definition":"warfarin analogs","indication_class":"Anticoagulant","withdrawn_flag":0,"NameAliasMer":"warfarin","MOAclue":"Vitamin K antagonist","mergeMOA":"Vitamin K antagonist","t_gn_sym":"ARSE; CYP2C8; CYP2C9; CYP4F2; F3; F7; NR1I2; PROS1; RP11-196G11.1; VKORC1; VKORC1L1","mergeTargets":"VKORC1; ARSE; CYP2C8; CYP2C9; CYP4F2; F3; F7; NR1I2; PROS1; RP11-196G11.1; VKORC1L1","Ntar":11,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cell surface interactions at the vascular wall; Circadian Clock; Common Pathway of Fibrin Clot Formation; Complement cascade; Cytochrome P450 - arranged by substrate type; Eicosanoids; Extrinsic Pathway of Fibrin Clot Formation; Fatty acid metabolism; Fatty acids; Formation of Fibrin Clot (Clotting Cascade); Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Innate Immune System; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamin K; Metabolism of vitamins and cofactors; Miscellaneous substrates; NGF-stimulated transcription; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of Complement cascade; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Response to elevated platelet cytosolic Ca2+; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Xenobiotics"}
{"pert_id":"BRD-A24514565","pert_iname":"warfarin","canonical_smiles":"CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O","inchi_key":"PJVWKTKQMONHTI-UHFFFAOYSA-N","target":"VKORC1","MOA":"Vitamin K antagonist","is_touchstone":1,"pubchem_cid":"54678486","chembl_id":"CHEMBL1464","molregno":394165,"PubChem_ID":54678486,"DrugBank_ID":"DB00682","pref_name":"WARFARIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1954,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-farin","usan_stem_definition":"warfarin analogs","indication_class":"Anticoagulant","withdrawn_flag":0,"NameAliasMer":"warfarin","MOAclue":"Vitamin K antagonist","mergeMOA":"Vitamin K antagonist","t_gn_sym":"ARSE; CYP2C8; CYP2C9; CYP4F2; F3; F7; NR1I2; PROS1; RP11-196G11.1; VKORC1; VKORC1L1","mergeTargets":"VKORC1; ARSE; CYP2C8; CYP2C9; CYP4F2; F3; F7; NR1I2; PROS1; RP11-196G11.1; VKORC1L1","Ntar":11,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cell surface interactions at the vascular wall; Circadian Clock; Common Pathway of Fibrin Clot Formation; Complement cascade; Cytochrome P450 - arranged by substrate type; Eicosanoids; Extrinsic Pathway of Fibrin Clot Formation; Fatty acid metabolism; Fatty acids; Formation of Fibrin Clot (Clotting Cascade); Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Innate Immune System; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamin K; Metabolism of vitamins and cofactors; Miscellaneous substrates; NGF-stimulated transcription; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of Complement cascade; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Response to elevated platelet cytosolic Ca2+; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Xenobiotics"}
{"pert_id":"BRD-K00206590","pert_iname":"P-1075","canonical_smiles":"CCC(C)(C)N=C(NC#N)Nc1cccnc1","inchi_key":"HKZNADVVGXKQDL-UHFFFAOYSA-N","target":"KCNJ11","MOA":"ATP channel activator; Potassium channel activator","is_touchstone":1,"pubchem_cid":"43345","chembl_id":"CHEMBL11458","molregno":9027,"PubChem_ID":43345,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"P-1075","MOAclue":"ATP channel activator; Potassium channel activator","mergeMOA":"ATP channel activator; Potassium channel activator","t_gn_sym":"KCNJ8","mergeTargets":"KCNJ11; KCNJ8","Ntar":2,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Cardiac conduction; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Muscle contraction; Neuronal System; Potassium Channels; Regulation of insulin secretion; Transport of small molecules"}
{"pert_id":"BRD-K56478238","pert_iname":"P-1075","canonical_smiles":"CCC(C)(C)NC(=NC#N)Nc1cccnc1","inchi_key":"HKZNADVVGXKQDL-UHFFFAOYSA-N","target":"KCNJ11","MOA":"ATP channel activator; Potassium channel activator","is_touchstone":1,"pubchem_cid":"43345","chembl_id":"CHEMBL11458","molregno":9027,"PubChem_ID":43345,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"P-1075","MOAclue":"ATP channel activator; Potassium channel activator","mergeMOA":"ATP channel activator; Potassium channel activator","t_gn_sym":"KCNJ8","mergeTargets":"KCNJ11; KCNJ8","Ntar":2,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Cardiac conduction; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Muscle contraction; Neuronal System; Potassium Channels; Regulation of insulin secretion; Transport of small molecules"}
{"pert_id":"BRD-A22897758","pert_iname":"pinacidil","canonical_smiles":"CC(C(C)(C)C)N=C(/NC#N)Nc1ccncc1","inchi_key":"IVVNZDGDKPTYHK-UHFFFAOYSA-N","target":"ABCC9; ABCC8","MOA":"ATP channel activator; Potassium channel activator","is_touchstone":0,"pubchem_cid":"4826","chembl_id":"CHEMBL1159","molregno":187515,"PubChem_ID":4826,"DrugBank_ID":"DB06762","pref_name":"PINACIDIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1989,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"availability_type":0,"usan_stem":"-dil","usan_stem_definition":"vasodilators (undefined group)","indication_class":"Antihypertensive","withdrawn_flag":0,"NameAliasMer":"pinacidil","MOAclue":"ATP channel activator; Potassium channel activator","mergeMOA":"ATP channel activator; Potassium channel activator","t_gn_sym":"ABCC8; ABCC9; KCNJ11; KCNJ8","mergeTargets":"ABCC9; ABCC8; KCNJ11; KCNJ8","Ntar":4,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Cardiac conduction; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Muscle contraction; Neuronal System; Potassium Channels; Regulation of insulin secretion; Transport of small molecules"}
{"pert_id":"BRD-A43882281","pert_iname":"pinacidil","canonical_smiles":"CC(NC(Nc1ccncc1)=NC#N)C(C)(C)C","inchi_key":"IVVNZDGDKPTYHK-UHFFFAOYSA-N","target":"ABCC9; ABCC8","MOA":"ATP channel activator; Potassium channel activator","is_touchstone":0,"pubchem_cid":"4826","chembl_id":"CHEMBL1159","molregno":187515,"PubChem_ID":4826,"DrugBank_ID":"DB06762","pref_name":"PINACIDIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1989,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"availability_type":0,"usan_stem":"-dil","usan_stem_definition":"vasodilators (undefined group)","indication_class":"Antihypertensive","withdrawn_flag":0,"NameAliasMer":"pinacidil","MOAclue":"ATP channel activator; Potassium channel activator","mergeMOA":"ATP channel activator; Potassium channel activator","t_gn_sym":"ABCC8; ABCC9; KCNJ11; KCNJ8","mergeTargets":"ABCC9; ABCC8; KCNJ11; KCNJ8","Ntar":4,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Cardiac conduction; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Muscle contraction; Neuronal System; Potassium Channels; Regulation of insulin secretion; Transport of small molecules"}
{"pert_id":"BRD-A58207013","pert_iname":"pinacidil","canonical_smiles":"CC(NC(=NC#N)Nc1ccncc1)C(C)(C)C","inchi_key":"IVVNZDGDKPTYHK-UHFFFAOYSA-N","target":"ABCC9; ABCC8","MOA":"ATP channel activator; Potassium channel activator","is_touchstone":0,"pubchem_cid":"4826","chembl_id":"CHEMBL1159","molregno":187515,"PubChem_ID":4826,"DrugBank_ID":"DB06762","pref_name":"PINACIDIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1989,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"availability_type":0,"usan_stem":"-dil","usan_stem_definition":"vasodilators (undefined group)","indication_class":"Antihypertensive","withdrawn_flag":0,"NameAliasMer":"pinacidil","MOAclue":"ATP channel activator; Potassium channel activator","mergeMOA":"ATP channel activator; Potassium channel activator","t_gn_sym":"ABCC8; ABCC9; KCNJ11; KCNJ8","mergeTargets":"ABCC9; ABCC8; KCNJ11; KCNJ8","Ntar":4,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Cardiac conduction; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Muscle contraction; Neuronal System; Potassium Channels; Regulation of insulin secretion; Transport of small molecules"}
{"pert_id":"BRD-A31204924","pert_iname":"mitotane","canonical_smiles":"ClC(Cl)C(c1ccc(Cl)cc1)c1ccccc1Cl","inchi_key":"JWBOIMRXGHLCPP-UHFFFAOYSA-N","target":"CYP11A1; CYP11B1","MOA":"Anti-neoplastic agent","is_touchstone":1,"pubchem_cid":"4211","chembl_id":"CHEMBL1670","molregno":504310,"PubChem_ID":4211,"DrugBank_ID":"DB00648","pref_name":"MITOTANE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1970,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1968,"availability_type":1,"indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 11A1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"mitotane","MOAclue":"Antineoplastic","mergeMOA":"Anti-neoplastic agent; Antineoplastic; Cytochrome P450 11A1 inhibitor","t_gn_sym":"AR; CYP11A1; CYP11B1; CYP3A4; ESR1; FDX1; PGR","mergeTargets":"CYP11A1; CYP11B1; AR; CYP3A4; ESR1; FDX1; PGR","Ntar":7,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Defective CYP11A1 causes AICSR; Defective CYP11B1 causes AH4; Deubiquitination; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Electron transport from NADPH to Ferredoxin; Endogenous sterols; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Intracellular signaling by second messengers; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mitochondrial iron-sulfur cluster biogenesis; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Post-translational protein modification; Pregnenolone biosynthesis; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases; Xenobiotics"}
{"pert_id":"BRD-K13533483","pert_iname":"cyclosporin-a","canonical_smiles":"CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C","inchi_key":"PMATZTZNYRCHOR-FVTPFZBWSA-N","target":"PPIA; PPP3CA","MOA":"Calcineurin inhibitor","is_touchstone":1,"pubchem_cid":"16404350","NameAliasMer":"cyclosporin-a","MOAclue":"Calcineurin inhibitor","mergeMOA":"Calcineurin inhibitor","t_gn_sym":"ABCB11; CAMLG; CYP3A5; CYP3A7; FPR1; PPIA; PPID; PPIF; PPP3CA; PPP3R2; SLC10A1; SLCO1B1; SLCO1B3","mergeTargets":"PPIA; PPP3CA; ABCB11; CAMLG; CYP3A5; CYP3A7; FPR1; PPID; PPIF; PPP3R2; SLC10A1; SLCO1B1; SLCO1B3","Ntar":13,"isLAD":false,"Target_pathway":"ABC transporter disorders; APOBEC3G mediated resistance to HIV-1 infection; Adaptive Immune System; Aflatoxin activation and detoxification; Assembly Of The HIV Virion; Basigin interactions; Beta-catenin independent WNT signaling; Bile acid and bile salt metabolism; Binding and entry of HIV virion; Biological oxidations; Budding and maturation of HIV virion; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; Ca2+ pathway; Calcineurin activates NFAT; Cell surface interactions at the vascular wall; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DARPP-32 events; Defective ABCB11 causes PFIC2 and BRIC2; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Disease; Disorders of transmembrane transporters; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Early Phase of HIV Life Cycle; FCERI mediated Ca+2 mobilization; Fc epsilon receptor (FCERI) signaling; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; HIV Infection; HIV Life Cycle; Heme degradation; Hemostasis; Host Interactions of HIV factors; Immune System; Infectious disease; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Integration of provirus; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Late Phase of HIV Life Cycle; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroids; Minus-strand DNA synthesis; Neutrophil degranulation; Opioid Signalling; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Plus-strand DNA synthesis; Protein localization; Recycling of bile acids and salts; Response to elevated platelet cytosolic Ca2+; Reverse Transcription of HIV RNA; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Uncoating of the HIV Virion; Xenobiotics"}
{"pert_id":"BRD-K03222093","pert_iname":"cyclosporin-a","canonical_smiles":"CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CC=CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C","inchi_key":"PMATZTZNYRCHOR-CJOIJTDBSA-N","target":"PPIA; PPP3CA","MOA":"Calcineurin inhibitor","is_touchstone":1,"pubchem_cid":"16404350","NameAliasMer":"cyclosporin-a","MOAclue":"Calcineurin inhibitor","mergeMOA":"Calcineurin inhibitor","t_gn_sym":"ABCB11; CAMLG; CYP3A5; CYP3A7; FPR1; PPIA; PPID; PPIF; PPP3CA; PPP3R2; SLC10A1; SLCO1B1; SLCO1B3","mergeTargets":"PPIA; PPP3CA; ABCB11; CAMLG; CYP3A5; CYP3A7; FPR1; PPID; PPIF; PPP3R2; SLC10A1; SLCO1B1; SLCO1B3","Ntar":13,"isLAD":false,"Target_pathway":"ABC transporter disorders; APOBEC3G mediated resistance to HIV-1 infection; Adaptive Immune System; Aflatoxin activation and detoxification; Assembly Of The HIV Virion; Basigin interactions; Beta-catenin independent WNT signaling; Bile acid and bile salt metabolism; Binding and entry of HIV virion; Biological oxidations; Budding and maturation of HIV virion; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; Ca2+ pathway; Calcineurin activates NFAT; Cell surface interactions at the vascular wall; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DARPP-32 events; Defective ABCB11 causes PFIC2 and BRIC2; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Disease; Disorders of transmembrane transporters; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Early Phase of HIV Life Cycle; FCERI mediated Ca+2 mobilization; Fc epsilon receptor (FCERI) signaling; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; HIV Infection; HIV Life Cycle; Heme degradation; Hemostasis; Host Interactions of HIV factors; Immune System; Infectious disease; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Integration of provirus; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Late Phase of HIV Life Cycle; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroids; Minus-strand DNA synthesis; Neutrophil degranulation; Opioid Signalling; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Plus-strand DNA synthesis; Protein localization; Recycling of bile acids and salts; Response to elevated platelet cytosolic Ca2+; Reverse Transcription of HIV RNA; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Uncoating of the HIV Virion; Xenobiotics"}
{"pert_id":"BRD-A38030642","pert_iname":"cyclosporin-a","canonical_smiles":"CCC1NC(=O)C([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C","inchi_key":"PMATZTZNYRCHOR-NFOUMSERSA-N","target":"PPIA; PPP3CA","MOA":"Calcineurin inhibitor","is_touchstone":1,"pubchem_cid":"16404350","NameAliasMer":"cyclosporin-a","MOAclue":"Calcineurin inhibitor","mergeMOA":"Calcineurin inhibitor","t_gn_sym":"ABCB11; CAMLG; CYP3A5; CYP3A7; FPR1; PPIA; PPID; PPIF; PPP3CA; PPP3R2; SLC10A1; SLCO1B1; SLCO1B3","mergeTargets":"PPIA; PPP3CA; ABCB11; CAMLG; CYP3A5; CYP3A7; FPR1; PPID; PPIF; PPP3R2; SLC10A1; SLCO1B1; SLCO1B3","Ntar":13,"isLAD":false,"Target_pathway":"ABC transporter disorders; APOBEC3G mediated resistance to HIV-1 infection; Adaptive Immune System; Aflatoxin activation and detoxification; Assembly Of The HIV Virion; Basigin interactions; Beta-catenin independent WNT signaling; Bile acid and bile salt metabolism; Binding and entry of HIV virion; Biological oxidations; Budding and maturation of HIV virion; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; Ca2+ pathway; Calcineurin activates NFAT; Cell surface interactions at the vascular wall; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DARPP-32 events; Defective ABCB11 causes PFIC2 and BRIC2; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Disease; Disorders of transmembrane transporters; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Early Phase of HIV Life Cycle; FCERI mediated Ca+2 mobilization; Fc epsilon receptor (FCERI) signaling; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; HIV Infection; HIV Life Cycle; Heme degradation; Hemostasis; Host Interactions of HIV factors; Immune System; Infectious disease; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Integration of provirus; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Late Phase of HIV Life Cycle; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroids; Minus-strand DNA synthesis; Neutrophil degranulation; Opioid Signalling; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Plus-strand DNA synthesis; Protein localization; Recycling of bile acids and salts; Response to elevated platelet cytosolic Ca2+; Reverse Transcription of HIV RNA; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Uncoating of the HIV Virion; Xenobiotics"}
{"pert_id":"BRD-A69815203","pert_iname":"cyclosporin-a","canonical_smiles":"CCC1NC(=O)C(C(O)C(C)CC=CC)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C","inchi_key":"PMATZTZNYRCHOR-IMVLJIQESA-N","target":"PPIA; PPP3CA","MOA":"Calcineurin inhibitor","is_touchstone":1,"pubchem_cid":"16404350","NameAliasMer":"cyclosporin-a","MOAclue":"Calcineurin inhibitor","mergeMOA":"Calcineurin inhibitor","t_gn_sym":"ABCB11; CAMLG; CYP3A5; CYP3A7; FPR1; PPIA; PPID; PPIF; PPP3CA; PPP3R2; SLC10A1; SLCO1B1; SLCO1B3","mergeTargets":"PPIA; PPP3CA; ABCB11; CAMLG; CYP3A5; CYP3A7; FPR1; PPID; PPIF; PPP3R2; SLC10A1; SLCO1B1; SLCO1B3","Ntar":13,"isLAD":false,"Target_pathway":"ABC transporter disorders; APOBEC3G mediated resistance to HIV-1 infection; Adaptive Immune System; Aflatoxin activation and detoxification; Assembly Of The HIV Virion; Basigin interactions; Beta-catenin independent WNT signaling; Bile acid and bile salt metabolism; Binding and entry of HIV virion; Biological oxidations; Budding and maturation of HIV virion; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; Ca2+ pathway; Calcineurin activates NFAT; Cell surface interactions at the vascular wall; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DARPP-32 events; Defective ABCB11 causes PFIC2 and BRIC2; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Disease; Disorders of transmembrane transporters; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Early Phase of HIV Life Cycle; FCERI mediated Ca+2 mobilization; Fc epsilon receptor (FCERI) signaling; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; HIV Infection; HIV Life Cycle; Heme degradation; Hemostasis; Host Interactions of HIV factors; Immune System; Infectious disease; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Integration of provirus; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Late Phase of HIV Life Cycle; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroids; Minus-strand DNA synthesis; Neutrophil degranulation; Opioid Signalling; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Plus-strand DNA synthesis; Protein localization; Recycling of bile acids and salts; Response to elevated platelet cytosolic Ca2+; Reverse Transcription of HIV RNA; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Uncoating of the HIV Virion; Xenobiotics"}
{"pert_id":"BRD-A64290322","pert_iname":"cyclosporin-a","canonical_smiles":"CCC1NC(=O)C(C(O)C(C)CC=CC)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C","inchi_key":"PMATZTZNYRCHOR-UHFFFAOYSA-N","target":"PPIA; PPP3CA","MOA":"Calcineurin inhibitor","is_touchstone":1,"pubchem_cid":"16404350","NameAliasMer":"cyclosporin-a","MOAclue":"Calcineurin inhibitor","mergeMOA":"Calcineurin inhibitor","t_gn_sym":"ABCB11; CAMLG; CYP3A5; CYP3A7; FPR1; PPIA; PPID; PPIF; PPP3CA; PPP3R2; SLC10A1; SLCO1B1; SLCO1B3","mergeTargets":"PPIA; PPP3CA; ABCB11; CAMLG; CYP3A5; CYP3A7; FPR1; PPID; PPIF; PPP3R2; SLC10A1; SLCO1B1; SLCO1B3","Ntar":13,"isLAD":false,"Target_pathway":"ABC transporter disorders; APOBEC3G mediated resistance to HIV-1 infection; Adaptive Immune System; Aflatoxin activation and detoxification; Assembly Of The HIV Virion; Basigin interactions; Beta-catenin independent WNT signaling; Bile acid and bile salt metabolism; Binding and entry of HIV virion; Biological oxidations; Budding and maturation of HIV virion; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; Ca2+ pathway; Calcineurin activates NFAT; Cell surface interactions at the vascular wall; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DARPP-32 events; Defective ABCB11 causes PFIC2 and BRIC2; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Disease; Disorders of transmembrane transporters; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Early Phase of HIV Life Cycle; FCERI mediated Ca+2 mobilization; Fc epsilon receptor (FCERI) signaling; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; HIV Infection; HIV Life Cycle; Heme degradation; Hemostasis; Host Interactions of HIV factors; Immune System; Infectious disease; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Integration of provirus; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Late Phase of HIV Life Cycle; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroids; Minus-strand DNA synthesis; Neutrophil degranulation; Opioid Signalling; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Plus-strand DNA synthesis; Protein localization; Recycling of bile acids and salts; Response to elevated platelet cytosolic Ca2+; Reverse Transcription of HIV RNA; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Uncoating of the HIV Virion; Xenobiotics"}
{"pert_id":"BRD-K33308633","pert_iname":"INCA-6","canonical_smiles":"O=C1C=CC(=O)C2=C1C1c3ccccc3C2c2ccccc12","inchi_key":"GCHPUOHXXCNSQL-UHFFFAOYSA-N","target":"NFATC1","MOA":"Calcineurin inhibitor","is_touchstone":1,"pubchem_cid":"230748","chembl_id":"CHEMBL1474701","molregno":898585,"PubChem_ID":230748,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"INCA-6","MOAclue":"Calcineurin inhibitor","mergeMOA":"Calcineurin inhibitor","t_gn_sym":"NFATC1","mergeTargets":"NFATC1","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; Ca2+ pathway; Calcineurin activates NFAT; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated Ca+2 mobilization; Fc epsilon receptor (FCERI) signaling; Immune System; Innate Immune System; Signal Transduction; Signaling by WNT; Signaling by the B Cell Receptor (BCR)"}
{"pert_id":"BRD-K97729603","pert_iname":"pimecrolimus","canonical_smiles":"CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(C)=C[C@@H]1CC[C@@H](Cl)[C@@H](C1)OC","inchi_key":"KASDHRXLYQOAKZ-RNZHFBRZSA-N","target":"FKBP1A","MOA":"Calcineurin inhibitor","NameAliasMer":"pimecrolimus","mergeMOA":"Calcineurin inhibitor","t_gn_sym":"FKBP1A; MTOR","mergeTargets":"FKBP1A; MTOR","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Calcineurin activates NFAT; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling events of B Cell Receptor (BCR); Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Infectious disease; Intracellular signaling by second messengers; Loss of Function of TGFBR1 in Cancer; MTOR signalling; Macroautophagy; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SARS-CoV Infections; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by VEGF; Signaling by the B Cell Receptor (BCR); TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 LBD Mutants in Cancer; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K44094599","pert_iname":"tacrolimus","canonical_smiles":"CO[C@@H]1C[C@@H](CC[C@H]1O)C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)CC(C)=C/[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC","inchi_key":"QJJXYPPXXYFBGM-LJIGMGMYSA-N","target":"FKBP1A","MOA":"Calcineurin inhibitor","is_touchstone":0,"pubchem_cid":"24140138","NameAliasMer":"tacrolimus","MOAclue":"Calcineurin inhibitor","mergeMOA":"Calcineurin inhibitor","t_gn_sym":"ABCB1; ABCG2; CYP3A5; CYP3A7; FKBP1A; FKBP2; FKBP4; IFNG; IL10; IL2; IL2RA; IL4; NFATC1; NFATC2; NFATC3; PPP3CA; PPP3CB; PPP3CC; PPP3R1; PPP3R2","mergeTargets":"FKBP1A; ABCB1; ABCG2; CYP3A5; CYP3A7; FKBP2; FKBP4; IFNG; IL10; IL2; IL2RA; IL4; NFATC1; NFATC2; NFATC3; PPP3CA; PPP3CB; PPP3CC; PPP3R1; PPP3R2","Ntar":20,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Attenuation phase; Axon guidance; Beta-catenin independent WNT signaling; Biological oxidations; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; Ca2+ pathway; Calcineurin activates NFAT; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DARPP-32 events; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Estrogen-dependent gene expression; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; GPCR downstream signalling; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme biosynthesis; Heme degradation; Immune System; Infectious disease; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Iron uptake and transport; Leishmania infection; Leishmania parasite growth and survival; Loss of Function of TGFBR1 in Cancer; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Metabolism; Metabolism of porphyrins; Nervous system development; Opioid Signalling; Phase I - Functionalization of compounds; Potential therapeutics for SARS; Programmed Cell Death; RAF/MAP kinase cascade; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs); Regulation of HSF1-mediated heat shock response; Regulation of IFNG signaling; SARS-CoV Infections; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by ROBO receptors; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by WNT; Signaling by the B Cell Receptor (BCR); TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 LBD Mutants in Cancer; Transcriptional regulation by RUNX1; Transport of small molecules; Xenobiotics; mTORC1-mediated signalling"}
{"pert_id":"BRD-K69608737","pert_iname":"tacrolimus","canonical_smiles":"CO[C@@H]1C[C@@H](CC[C@H]1O)C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)CC(C)=C[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC","inchi_key":"QJJXYPPXXYFBGM-LFZNUXCKSA-N","target":"FKBP1A","MOA":"Calcineurin inhibitor","is_touchstone":0,"pubchem_cid":"24140138","NameAliasMer":"tacrolimus","MOAclue":"Calcineurin inhibitor","mergeMOA":"Calcineurin inhibitor","t_gn_sym":"ABCB1; ABCG2; CYP3A5; CYP3A7; FKBP1A; FKBP2; FKBP4; IFNG; IL10; IL2; IL2RA; IL4; NFATC1; NFATC2; NFATC3; PPP3CA; PPP3CB; PPP3CC; PPP3R1; PPP3R2","mergeTargets":"FKBP1A; ABCB1; ABCG2; CYP3A5; CYP3A7; FKBP2; FKBP4; IFNG; IL10; IL2; IL2RA; IL4; NFATC1; NFATC2; NFATC3; PPP3CA; PPP3CB; PPP3CC; PPP3R1; PPP3R2","Ntar":20,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Attenuation phase; Axon guidance; Beta-catenin independent WNT signaling; Biological oxidations; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; Ca2+ pathway; Calcineurin activates NFAT; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DARPP-32 events; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Estrogen-dependent gene expression; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; GPCR downstream signalling; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme biosynthesis; Heme degradation; Immune System; Infectious disease; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Iron uptake and transport; Leishmania infection; Leishmania parasite growth and survival; Loss of Function of TGFBR1 in Cancer; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Metabolism; Metabolism of porphyrins; Nervous system development; Opioid Signalling; Phase I - Functionalization of compounds; Potential therapeutics for SARS; Programmed Cell Death; RAF/MAP kinase cascade; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs); Regulation of HSF1-mediated heat shock response; Regulation of IFNG signaling; SARS-CoV Infections; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by ROBO receptors; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by WNT; Signaling by the B Cell Receptor (BCR); TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 LBD Mutants in Cancer; Transcriptional regulation by RUNX1; Transport of small molecules; Xenobiotics; mTORC1-mediated signalling"}
{"pert_id":"BRD-K08845546","pert_iname":"tacrolimus","canonical_smiles":"CO[C@@H]1C[C@@H](CC[C@H]1O)C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H](C[C@H](C[C@@H](C)CC(C)=C/[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC","inchi_key":"KDEJOJSUWQBZSP-JWZPFBAESA-N","target":"FKBP1A","MOA":"Calcineurin inhibitor","is_touchstone":0,"pubchem_cid":"24140138","NameAliasMer":"tacrolimus","MOAclue":"Calcineurin inhibitor","mergeMOA":"Calcineurin inhibitor","t_gn_sym":"ABCB1; ABCG2; CYP3A5; CYP3A7; FKBP1A; FKBP2; FKBP4; IFNG; IL10; IL2; IL2RA; IL4; NFATC1; NFATC2; NFATC3; PPP3CA; PPP3CB; PPP3CC; PPP3R1; PPP3R2","mergeTargets":"FKBP1A; ABCB1; ABCG2; CYP3A5; CYP3A7; FKBP2; FKBP4; IFNG; IL10; IL2; IL2RA; IL4; NFATC1; NFATC2; NFATC3; PPP3CA; PPP3CB; PPP3CC; PPP3R1; PPP3R2","Ntar":20,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Attenuation phase; Axon guidance; Beta-catenin independent WNT signaling; Biological oxidations; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; Ca2+ pathway; Calcineurin activates NFAT; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DARPP-32 events; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Estrogen-dependent gene expression; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; GPCR downstream signalling; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme biosynthesis; Heme degradation; Immune System; Infectious disease; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Iron uptake and transport; Leishmania infection; Leishmania parasite growth and survival; Loss of Function of TGFBR1 in Cancer; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Metabolism; Metabolism of porphyrins; Nervous system development; Opioid Signalling; Phase I - Functionalization of compounds; Potential therapeutics for SARS; Programmed Cell Death; RAF/MAP kinase cascade; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs); Regulation of HSF1-mediated heat shock response; Regulation of IFNG signaling; SARS-CoV Infections; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by ROBO receptors; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by WNT; Signaling by the B Cell Receptor (BCR); TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 LBD Mutants in Cancer; Transcriptional regulation by RUNX1; Transport of small molecules; Xenobiotics; mTORC1-mediated signalling"}
{"pert_id":"BRD-K65261396","pert_iname":"tacrolimus","canonical_smiles":"CO[C@@H]1C[C@@H](CC[C@H]1O)C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)CC(C)=C[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC","inchi_key":"QJJXYPPXXYFBGM-XTNLUGHASA-N","target":"FKBP1A","MOA":"Calcineurin inhibitor","is_touchstone":0,"pubchem_cid":"24140138","NameAliasMer":"tacrolimus","MOAclue":"Calcineurin inhibitor","mergeMOA":"Calcineurin inhibitor","t_gn_sym":"ABCB1; ABCG2; CYP3A5; CYP3A7; FKBP1A; FKBP2; FKBP4; IFNG; IL10; IL2; IL2RA; IL4; NFATC1; NFATC2; NFATC3; PPP3CA; PPP3CB; PPP3CC; PPP3R1; PPP3R2","mergeTargets":"FKBP1A; ABCB1; ABCG2; CYP3A5; CYP3A7; FKBP2; FKBP4; IFNG; IL10; IL2; IL2RA; IL4; NFATC1; NFATC2; NFATC3; PPP3CA; PPP3CB; PPP3CC; PPP3R1; PPP3R2","Ntar":20,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Attenuation phase; Axon guidance; Beta-catenin independent WNT signaling; Biological oxidations; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; Ca2+ pathway; Calcineurin activates NFAT; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DARPP-32 events; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Estrogen-dependent gene expression; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; GPCR downstream signalling; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme biosynthesis; Heme degradation; Immune System; Infectious disease; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Iron uptake and transport; Leishmania infection; Leishmania parasite growth and survival; Loss of Function of TGFBR1 in Cancer; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Metabolism; Metabolism of porphyrins; Nervous system development; Opioid Signalling; Phase I - Functionalization of compounds; Potential therapeutics for SARS; Programmed Cell Death; RAF/MAP kinase cascade; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs); Regulation of HSF1-mediated heat shock response; Regulation of IFNG signaling; SARS-CoV Infections; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by ROBO receptors; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by WNT; Signaling by the B Cell Receptor (BCR); TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 LBD Mutants in Cancer; Transcriptional regulation by RUNX1; Transport of small molecules; Xenobiotics; mTORC1-mediated signalling"}
{"pert_id":"BRD-A96754982","pert_iname":"tacrolimus","canonical_smiles":"CO[C@@H]1CC(CC[C@H]1O)C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)CC(C)=C[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC","inchi_key":"QJJXYPPXXYFBGM-NYOQZLQMSA-N","target":"FKBP1A","MOA":"Calcineurin inhibitor","is_touchstone":0,"pubchem_cid":"24140138","NameAliasMer":"tacrolimus","MOAclue":"Calcineurin inhibitor","mergeMOA":"Calcineurin inhibitor","t_gn_sym":"ABCB1; ABCG2; CYP3A5; CYP3A7; FKBP1A; FKBP2; FKBP4; IFNG; IL10; IL2; IL2RA; IL4; NFATC1; NFATC2; NFATC3; PPP3CA; PPP3CB; PPP3CC; PPP3R1; PPP3R2","mergeTargets":"FKBP1A; ABCB1; ABCG2; CYP3A5; CYP3A7; FKBP2; FKBP4; IFNG; IL10; IL2; IL2RA; IL4; NFATC1; NFATC2; NFATC3; PPP3CA; PPP3CB; PPP3CC; PPP3R1; PPP3R2","Ntar":20,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Attenuation phase; Axon guidance; Beta-catenin independent WNT signaling; Biological oxidations; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; Ca2+ pathway; Calcineurin activates NFAT; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DARPP-32 events; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Estrogen-dependent gene expression; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; GPCR downstream signalling; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme biosynthesis; Heme degradation; Immune System; Infectious disease; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Iron uptake and transport; Leishmania infection; Leishmania parasite growth and survival; Loss of Function of TGFBR1 in Cancer; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MTOR signalling; Metabolism; Metabolism of porphyrins; Nervous system development; Opioid Signalling; Phase I - Functionalization of compounds; Potential therapeutics for SARS; Programmed Cell Death; RAF/MAP kinase cascade; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs); Regulation of HSF1-mediated heat shock response; Regulation of IFNG signaling; SARS-CoV Infections; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by ROBO receptors; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by WNT; Signaling by the B Cell Receptor (BCR); TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 LBD Mutants in Cancer; Transcriptional regulation by RUNX1; Transport of small molecules; Xenobiotics; mTORC1-mediated signalling"}
{"pert_id":"BRD-K55781385","pert_iname":"BMS-927711","canonical_smiles":"N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)c2ncccc12)c1cccc(F)c1F","inchi_key":"KRNAOFGYEFKHPB-ANJVHQHFSA-N","target":"CALCRL; CALCA","MOA":"Calcitonin antagonist","NameAliasMer":"BMS-927711","mergeMOA":"Calcitonin antagonist","mergeTargets":"CALCRL; CALCA","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Calcitonin-like ligand receptors; Class B/2 (Secretin family receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K66911501","pert_iname":"MK-3207","canonical_smiles":"Fc1cc(F)cc(c1)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31","inchi_key":"AZAANWYREOQRFB-SETSBSEESA-N","target":"CALCRL; CALCA","MOA":"Calcitonin antagonist","NameAliasMer":"MK-3207","mergeMOA":"Calcitonin antagonist","t_gn_sym":"CALCA","mergeTargets":"CALCRL; CALCA","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Calcitonin-like ligand receptors; Class B/2 (Secretin family receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K91159026","pert_iname":"telcagepant","canonical_smiles":"Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)C(=O)N(CC(F)(F)F)C2)c1F","inchi_key":"CGDZXLJGHVKVIE-DNVCBOLYSA-N","target":"CALCRL; RAMP1","MOA":"Calcitonin antagonist","NameAliasMer":"telcagepant","mergeMOA":"Calcitonin antagonist","t_gn_sym":"CALCA; CALCB; CALCRL; RAMP1","mergeTargets":"CALCRL; RAMP1; CALCA; CALCB","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Calcitonin-like ligand receptors; Class B/2 (Secretin family receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K50464341","pert_iname":"berbamine","canonical_smiles":"COc1cc2CCN(C)[C@@H]3Cc4ccc(OC(=O)c5ccc(cc5)[N+](=O)[O-])c(Oc6ccc(C[C@@H]7N(C)CCc8cc(OC)c(Oc(c1OC)c32)cc78)cc6)c4","inchi_key":"PUAVTDKYTXNVBU-OIDHKYIRSA-N","target":"CALM1","MOA":"Calmodulin antagonist","is_touchstone":1,"pubchem_cid":"275182","chembl_id":"CHEMBL504323","molregno":443015,"PubChem_ID":275182,"pref_name":"BERBAMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"berbamine","MOAclue":"Calmodulin antagonist","mergeMOA":"Calmodulin antagonist","t_gn_sym":"CALM1","mergeTargets":"CALM1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; DAG and IP3 signaling; DARPP-32 events; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; eNOS activation"}
{"pert_id":"BRD-A98283014","pert_iname":"calmidazolium","canonical_smiles":"Clc1ccc(cc1)C(c2ccc(Cl)cc2)[n+]3ccn(CC(OCc4ccc(Cl)cc4Cl)c5ccc(Cl)cc5Cl)c3","inchi_key":"CTKNMSVWMRRCPW-UHFFFAOYSA-N","target":"ATP2B1; PDE1A","MOA":"Calmodulin antagonist; Calcium channel blocker","is_touchstone":0,"pubchem_cid":"2531","chembl_id":"CHEMBL1229168","molregno":691519,"PubChem_ID":2531,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"calmidazolium","MOAclue":"Calcium channel blocker; Calmodulin antagonist","mergeMOA":"Calmodulin antagonist; Calcium channel blocker","t_gn_sym":"ATP2B1; PDE1A","mergeTargets":"ATP2B1; PDE1A","Ntar":2,"isLAD":false,"Target_pathway":"Ca-dependent events; CaM pathway; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; DAG and IP3 signaling; G alpha (i) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; Hemostasis; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; PLC beta mediated events; Platelet calcium homeostasis; Platelet homeostasis; Reduction of cytosolic Ca++ levels; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by GPCR; Transport of small molecules; cGMP effects"}
{"pert_id":"BRD-A26199074","pert_iname":"calmidazolium","canonical_smiles":"Clc1ccc(cc1)C(c2ccc(Cl)cc2)n3cc[n+](CC(OCc4ccc(Cl)cc4Cl)c5ccc(Cl)cc5Cl)c3","inchi_key":"CTKNMSVWMRRCPW-UHFFFAOYSA-N","target":"ATP2B1; PDE1A","MOA":"Calmodulin antagonist; Calcium channel blocker","is_touchstone":0,"pubchem_cid":"2531","chembl_id":"CHEMBL1229168","molregno":691519,"PubChem_ID":2531,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"calmidazolium","MOAclue":"Calcium channel blocker; Calmodulin antagonist","mergeMOA":"Calmodulin antagonist; Calcium channel blocker","t_gn_sym":"ATP2B1; PDE1A","mergeTargets":"ATP2B1; PDE1A","Ntar":2,"isLAD":false,"Target_pathway":"Ca-dependent events; CaM pathway; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; DAG and IP3 signaling; G alpha (i) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; Hemostasis; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; PLC beta mediated events; Platelet calcium homeostasis; Platelet homeostasis; Reduction of cytosolic Ca++ levels; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by GPCR; Transport of small molecules; cGMP effects"}
{"pert_id":"BRD-K52620403","pert_iname":"STO-609","canonical_smiles":"OC(=O)c1ccc2c3nc4ccccc4n3c(=O)c5cccc1c52","inchi_key":"MYKOWOGZBMOVBJ-UHFFFAOYSA-N","target":"CAMKK2; CAMKK1","MOA":"Calmodulin antagonist","is_touchstone":1,"pubchem_cid":"3467590","chembl_id":"CHEMBL1182777","molregno":656727,"PubChem_ID":3467590,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"STO-609","MOAclue":"Calmodulin antagonist","mergeMOA":"Calmodulin antagonist","t_gn_sym":"CAMKK1; CAMKK2","mergeTargets":"CAMKK2; CAMKK1","Ntar":2,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; DAG and IP3 signaling; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; Intracellular signaling by second messengers; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; PLC beta mediated events; Post NMDA receptor activation events; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K45068323","pert_iname":"W-13","canonical_smiles":"NCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1","inchi_key":"JJQKICOADUKSNS-UHFFFAOYSA-N","target":"MYLK; PDE1A; CALM1","MOA":"Calmodulin antagonist","is_touchstone":1,"pubchem_cid":"4299","chembl_id":"CHEMBL1256392","molregno":705378,"PubChem_ID":4299,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"W-13","MOAclue":"Calmodulin antagonist","mergeMOA":"Calmodulin antagonist","t_gn_sym":"CALM1; MYLK; PDE1A","mergeTargets":"MYLK; PDE1A; CALM1","Ntar":3,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; DAG and IP3 signaling; DARPP-32 events; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nitric oxide stimulates guanylate cyclase; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; cGMP effects; eNOS activation"}
{"pert_id":"BRD-K68341547","pert_iname":"W-9","canonical_smiles":"NCCCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1","inchi_key":"WAEIMOCPASQBSR-UHFFFAOYSA-N","target":"CALM2","MOA":"Calmodulin antagonist","is_touchstone":1,"pubchem_cid":"4306","chembl_id":"CHEMBL1591209","molregno":1015093,"PubChem_ID":4306,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"W-9","MOAclue":"Calmodulin antagonist","mergeMOA":"Calmodulin antagonist","t_gn_sym":"CALM2","mergeTargets":"CALM2","Ntar":1,"isLAD":false}
{"pert_id":"BRD-A26032986","pert_iname":"zaldaride","canonical_smiles":"CC1(CN2CCC(CC2)n2c3ccccc3[nH]c2=O)OCc2ccccc2-n2cccc12","inchi_key":"HTGCJAAPDHZCHL-UHFFFAOYSA-N","target":"CALM1","MOA":"Calmodulin antagonist","is_touchstone":1,"pubchem_cid":"65909","chembl_id":"CHEMBL1474352","molregno":898236,"PubChem_ID":65909,"pref_name":"ZALDARIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"zaldaride","MOAclue":"Calmodulin antagonist","mergeMOA":"Calmodulin antagonist","t_gn_sym":"CALM1","mergeTargets":"CALM1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; DAG and IP3 signaling; DARPP-32 events; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; eNOS activation"}
{"pert_id":"BRD-K14993104","pert_iname":"bemegride","canonical_smiles":"CCC1(C)CC(=O)NC(=O)C1","inchi_key":"ORRZGUBHBVWWOP-UHFFFAOYSA-N","target":"GABRA1","MOA":"Chemoreceptor agonist","is_touchstone":1,"pubchem_cid":"2310","chembl_id":"CHEMBL1214192","molregno":686043,"PubChem_ID":2310,"DrugBank_ID":"DB13740","pref_name":"BEMEGRIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"bemegride","MOAclue":"Chemoreceptor agonist","mergeMOA":"Chemoreceptor agonist","mergeTargets":"GABRA1","Ntar":1,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K42260897","pert_iname":"ezetimibe","canonical_smiles":"O[C@@H](CC[C@@H]1[C@H](N(C1=O)c1ccc(F)cc1)c1ccc(O)cc1)c1ccc(F)cc1","inchi_key":"OLNTVTPDXPETLC-XPWALMASSA-N","target":"NPC1L1","MOA":"Cholesterol inhibitor; Niemann-Pick C1-like 1 protein antagonist","is_touchstone":1,"pubchem_cid":"150311","chembl_id":"CHEMBL1138","molregno":175106,"PubChem_ID":150311,"DrugBank_ID":"DB00973","pref_name":"EZETIMIBE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2002,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1999,"availability_type":1,"usan_stem":"-imibe","usan_stem_definition":"antihyperlipidaemics, acyl CoA: cholesterol acyltransferase (ACAT)inhibitors","withdrawn_flag":0,"mechanism_of_action":"Niemann-Pick C1-like protein 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"ezetimibe","MOAclue":"Niemann-Pick C1-like 1 protein antagonist; Cholesterol inhibitor","mergeMOA":"Cholesterol inhibitor; Niemann-Pick C1-like 1 protein antagonist; Niemann-Pick C1-like protein 1 inhibitor","t_gn_sym":"ANPEP; APOB; CRP; NPC1L1; SOAT1","mergeTargets":"NPC1L1; ANPEP; APOB; CRP; SOAT1","Ntar":5,"isLAD":false,"Target_pathway":"Binding and Uptake of Ligands by Scavenger Receptors; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Classical antibody-mediated complement activation; Clathrin-mediated endocytosis; Complement cascade; Creation of C4 and C2 activators; Digestion and absorption; Heme signaling; Hemostasis; Immune System; Initial triggering of complement; Innate Immune System; Intestinal absorption; Intestinal lipid absorption; LDL clearance; LDL remodeling; Membrane Trafficking; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of fat-soluble vitamins; Metabolism of proteins; Metabolism of vitamins and cofactors; Neutrophil degranulation; Peptide hormone metabolism; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Retinoid metabolism and transport; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Sensory Perception; Toll-like Receptor Cascades; Transport of small molecules; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-A41519720","pert_iname":"ezetimibe","canonical_smiles":"OC(CC[C@@H]1[C@H](N(C1=O)c1ccc(F)cc1)c1ccc(O)cc1)c1ccc(F)cc1","inchi_key":"OLNTVTPDXPETLC-OJVMETQDSA-N","target":"NPC1L1","MOA":"Cholesterol inhibitor; Niemann-Pick C1-like 1 protein antagonist","is_touchstone":1,"pubchem_cid":"150311","chembl_id":"CHEMBL1138","molregno":175106,"PubChem_ID":150311,"DrugBank_ID":"DB00973","pref_name":"EZETIMIBE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2002,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1999,"availability_type":1,"usan_stem":"-imibe","usan_stem_definition":"antihyperlipidaemics, acyl CoA: cholesterol acyltransferase (ACAT)inhibitors","withdrawn_flag":0,"mechanism_of_action":"Niemann-Pick C1-like protein 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"ezetimibe","MOAclue":"Niemann-Pick C1-like 1 protein antagonist; Cholesterol inhibitor","mergeMOA":"Cholesterol inhibitor; Niemann-Pick C1-like 1 protein antagonist; Niemann-Pick C1-like protein 1 inhibitor","t_gn_sym":"ANPEP; APOB; CRP; NPC1L1; SOAT1","mergeTargets":"NPC1L1; ANPEP; APOB; CRP; SOAT1","Ntar":5,"isLAD":false,"Target_pathway":"Binding and Uptake of Ligands by Scavenger Receptors; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Classical antibody-mediated complement activation; Clathrin-mediated endocytosis; Complement cascade; Creation of C4 and C2 activators; Digestion and absorption; Heme signaling; Hemostasis; Immune System; Initial triggering of complement; Innate Immune System; Intestinal absorption; Intestinal lipid absorption; LDL clearance; LDL remodeling; Membrane Trafficking; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of fat-soluble vitamins; Metabolism of proteins; Metabolism of vitamins and cofactors; Neutrophil degranulation; Peptide hormone metabolism; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Retinoid metabolism and transport; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Sensory Perception; Toll-like Receptor Cascades; Transport of small molecules; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-A64406146","pert_iname":"timofibrate","canonical_smiles":"CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CSCC1C(O)=O","inchi_key":"QSNOWCXXECLALL-UHFFFAOYSA-N","target":"LPL","MOA":"Cholesterol inhibitor; Lipase clearing factor inhibitor","NameAliasMer":"timofibrate","mergeMOA":"Cholesterol inhibitor; Lipase clearing factor inhibitor","mergeTargets":"LPL","Ntar":1,"isLAD":false,"Target_pathway":"Assembly of active LPL and LIPC lipase complexes; Chylomicron remodeling; Developmental Biology; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of vitamins and cofactors; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Retinoid metabolism and transport; Sensory Perception; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; Visual phototransduction"}
{"pert_id":"BRD-K45275534","pert_iname":"betrixaban","canonical_smiles":"COc1ccc(NC(=O)c2ccc(cc2)C(=N)N(C)C)c(c1)C(=O)Nc1ccc(Cl)cn1","inchi_key":"XHOLNRLADUSQLD-UHFFFAOYSA-N","target":"F10","MOA":"Coagulation inhibitor","NameAliasMer":"betrixaban","mergeMOA":"Coagulation inhibitor","t_gn_sym":"F10","mergeTargets":"F10","Ntar":1,"isLAD":false,"Target_pathway":"Common Pathway of Fibrin Clot Formation; Defective F9 variant does not activate FX; Defective cofactor function of FVIIIa variant; Defective factor IX causes hemophilia B; Defective factor IX causes thrombophilia; Defective factor VIII causes hemophilia A; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Extrinsic Pathway of Fibrin Clot Formation; Formation of Fibrin Clot (Clotting Cascade); Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Intrinsic Pathway of Fibrin Clot Formation; Metabolism of proteins; Post-translational protein modification; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus"}
{"pert_id":"BRD-K60984070","pert_iname":"PD-166793","canonical_smiles":"CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(Br)cc1)C(O)=O","inchi_key":"GJOCABIDMCKCEG-INIZCTEOSA-N","target":"MMP2; MMP3; MMP13","MOA":"Collagenase inhibitor; Metalloproteinase inhibitor","is_touchstone":1,"pubchem_cid":"9918908","chembl_id":"CHEMBL421882","molregno":145895,"PubChem_ID":9918908,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PD-166793","MOAclue":"Metalloproteinase inhibitor; Collagenase inhibitor","mergeMOA":"Collagenase inhibitor; Metalloproteinase inhibitor","t_gn_sym":"MMP13; MMP2; MMP3","mergeTargets":"MMP2; MMP3; MMP13","Ntar":3,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Assembly of collagen fibrils and other multimeric structures; Axon guidance; Collagen degradation; Collagen formation; Cytokine Signaling in Immune system; Degradation of the extracellular matrix; Developmental Biology; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ESR-mediated signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism of proteins; Nervous system development; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A75478957","pert_iname":"PD-166793","canonical_smiles":"CC(C)C(NS(=O)(=O)c1ccc(cc1)c2ccc(Br)cc2)C(=O)O","inchi_key":"GJOCABIDMCKCEG-UHFFFAOYSA-N","target":"MMP2; MMP3; MMP13","MOA":"Collagenase inhibitor; Metalloproteinase inhibitor","is_touchstone":1,"pubchem_cid":"9918908","chembl_id":"CHEMBL421882","molregno":145895,"PubChem_ID":9918908,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PD-166793","MOAclue":"Metalloproteinase inhibitor; Collagenase inhibitor","mergeMOA":"Collagenase inhibitor; Metalloproteinase inhibitor","t_gn_sym":"MMP13; MMP2; MMP3","mergeTargets":"MMP2; MMP3; MMP13","Ntar":3,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Assembly of collagen fibrils and other multimeric structures; Axon guidance; Collagen degradation; Collagen formation; Cytokine Signaling in Immune system; Degradation of the extracellular matrix; Developmental Biology; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ESR-mediated signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism of proteins; Nervous system development; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K41445866","pert_iname":"alfaxalone","canonical_smiles":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C","inchi_key":"DUHUCHOQIDJXAT-OLVMNOGESA-N","target":"GABBR1","MOA":"GABA receptor agonist; Chloride channel agonist","is_touchstone":0,"pubchem_cid":"7092517","NameAliasMer":"alfaxalone","MOAclue":"Chloride channel agonist; GABA receptor agonist","mergeMOA":"GABA receptor agonist; Chloride channel agonist","t_gn_sym":"HSD11B1","mergeTargets":"GABBR1; HSD11B1","Ntar":2,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Glucocorticoid biosynthesis; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K37439386","pert_iname":"alfaxalone","canonical_smiles":"CC(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C","inchi_key":"DUHUCHOQIDJXAT-KEGGPASISA-N","target":"GABBR1","MOA":"GABA receptor agonist; Chloride channel agonist","is_touchstone":0,"pubchem_cid":"7092517","NameAliasMer":"alfaxalone","MOAclue":"Chloride channel agonist; GABA receptor agonist","mergeMOA":"GABA receptor agonist; Chloride channel agonist","t_gn_sym":"HSD11B1","mergeTargets":"GABBR1; HSD11B1","Ntar":2,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Glucocorticoid biosynthesis; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A84174873","pert_iname":"baclofen","canonical_smiles":"NCC(CC(O)=O)c1ccc(Cl)cc1","inchi_key":"KPYSYYIEGFHWSV-UHFFFAOYSA-N","target":"GABBR1; GABBR2","MOA":"GABA receptor agonist","is_touchstone":0,"pubchem_cid":"2284","chembl_id":"CHEMBL701","molregno":32869,"PubChem_ID":2284,"DrugBank_ID":"DB00181","pref_name":"BACLOFEN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1977,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1971,"availability_type":1,"indication_class":"Relaxant (muscle)","withdrawn_flag":0,"mechanism_of_action":"GABA-B receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"baclofen","mergeMOA":"GABA receptor agonist; GABA-B receptor agonist","t_gn_sym":"ADCY10; GABBR1; GABBR2; KCNJ6; RXFP4","mergeTargets":"GABBR1; GABBR2; ADCY10; KCNJ6; RXFP4","Ntar":5,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Class A/1 (Rhodopsin-like receptors); Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Peptide ligand-binding receptors; Potassium Channels; Relaxin receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K00662280","pert_iname":"CL-218872","canonical_smiles":"Cc1nnc2ccc(nn12)-c1cccc(c1)C(F)(F)F","inchi_key":"GUOQUXNJZHGPQF-UHFFFAOYSA-N","target":"GABRA1","MOA":"GABA receptor agonist","is_touchstone":1,"pubchem_cid":"107950","chembl_id":"CHEMBL13662","molregno":13358,"PubChem_ID":107950,"pref_name":"CI-218872","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CL-218872","MOAclue":"GABA receptor agonist","mergeMOA":"GABA receptor agonist","t_gn_sym":"GABRA2; GABRA3; GABRA5; GABRB2; GABRG2","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA5; GABRB2; GABRG2","Ntar":6,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K29220403","pert_iname":"eszopiclone","canonical_smiles":"CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1","inchi_key":"GBBSUAFBMRNDJC-INIZCTEOSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","MOA":"GABA receptor agonist","NameAliasMer":"eszopiclone","mergeMOA":"GABA receptor agonist","t_gn_sym":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; TSPO","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; TSPO","Ntar":17,"isLAD":false,"Target_pathway":"GABA receptor activation; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Pregnenolone biosynthesis; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A66920069","pert_iname":"fenigam","canonical_smiles":"NCC(CC(O)=O)c1ccccc1","inchi_key":"DAFOCGYVTAOKAJ-UHFFFAOYSA-N","target":"GABBR1; GABBR2","MOA":"GABA receptor agonist","NameAliasMer":"fenigam","mergeMOA":"GABA receptor agonist","mergeTargets":"GABBR1; GABBR2","Ntar":2,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K89104321","pert_iname":"gaboxadol","canonical_smiles":"Oc1noc2CNCCc12","inchi_key":"ZXRVKCBLGJOCEE-UHFFFAOYSA-N","target":"GABRD","MOA":"GABA receptor agonist","is_touchstone":0,"pubchem_cid":"5702253","NameAliasMer":"gaboxadol","mergeMOA":"GABA receptor agonist","mergeTargets":"GABRD","Ntar":1,"isLAD":false}
{"pert_id":"BRD-K90948141","pert_iname":"indiplon","canonical_smiles":"CN(C(C)=O)c1cccc(c1)-c1ccnc2c(cnn12)C(=O)c1cccs1","inchi_key":"CBIAWPMZSFFRGN-UHFFFAOYSA-N","target":"GABRA1","MOA":"GABA receptor agonist; Benzodiazepine receptor agonist","NameAliasMer":"indiplon","mergeMOA":"GABA receptor agonist; Benzodiazepine receptor agonist","mergeTargets":"GABRA1","Ntar":1,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K28137194","pert_iname":"loreclezole","canonical_smiles":"ClC(=Cn1cncn1)c2ccc(Cl)cc2Cl","inchi_key":"XGLHZTBDUXXHOM-UHFFFAOYSA-N","target":"GABRB2; GABRB3","MOA":"GABA receptor agonist","is_touchstone":1,"pubchem_cid":"50988829","NameAliasMer":"loreclezole","MOAclue":"GABA receptor agonist","mergeMOA":"GABA receptor agonist","t_gn_sym":"GABRB2; GABRB3","mergeTargets":"GABRB2; GABRB3","Ntar":2,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K65678996","pert_iname":"nefiracetam","canonical_smiles":"Cc1cccc(C)c1NC(=O)CN1CCCC1=O","inchi_key":"NGHTXZCKLWZPGK-UHFFFAOYSA-N","target":"CHRM1","MOA":"GABA receptor agonist; Acetylcholine receptor agonist","NameAliasMer":"nefiracetam","mergeMOA":"GABA receptor agonist; Acetylcholine receptor agonist","mergeTargets":"CHRM1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K70883034","pert_iname":"nimetazepam","canonical_smiles":"CN1c2ccc(cc2C(=NCC1=O)c1ccccc1)[N+]([O-])=O","inchi_key":"GWUSZQUVEVMBPI-UHFFFAOYSA-N","target":"GABRA1; GABRA2","MOA":"GABA receptor agonist","is_touchstone":1,"pubchem_cid":"4496","chembl_id":"CHEMBL13341","molregno":11697,"PubChem_ID":4496,"pref_name":"NIMETAZEPAM","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-azepam","usan_stem_definition":"antianxiety agents (diazepam type)","withdrawn_flag":0,"NameAliasMer":"nimetazepam","MOAclue":"GABA receptor agonist","mergeMOA":"GABA receptor agonist","t_gn_sym":"GABRA2; GABRA3; GABRA5","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA5","Ntar":4,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K82255054","pert_iname":"propofol","canonical_smiles":"CC(C)c1cccc(C(C)C)c1O","inchi_key":"OLBCVFGFOZPWHH-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","MOA":"GABA receptor agonist","is_touchstone":1,"pubchem_cid":"4943","chembl_id":"CHEMBL526","molregno":11819,"PubChem_ID":4943,"DrugBank_ID":"DB00818","pref_name":"PROPOFOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1989,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"availability_type":1,"indication_class":"Anesthetic (intravenous)","withdrawn_flag":0,"mechanism_of_action":"GABA-A receptor; anion channel positive allosteric modulator","action_type":"POSITIVE ALLOSTERIC MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"propofol","MOAclue":"GABA receptor agonist","mergeMOA":"GABA receptor agonist; GABA-A receptor; anion channel positive allosteric modulator","t_gn_sym":"CYP2B6; FAAH; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; SCN2A; SCN4A; TRPV1","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; CYP2B6; FAAH; SCN2A; SCN4A; TRPV1","Ntar":21,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Axon guidance; Biological oxidations; CYP2E1 reactions; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Developmental Biology; Fatty acid metabolism; Fatty acids; GABA receptor activation; Interaction between L1 and Ankyrins; Ion channel transport; L1CAM interactions; Metabolism; Metabolism of lipids; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Stimuli-sensing channels; TRP channels; Transmission across Chemical Synapses; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-A93093700","pert_iname":"temazepam","canonical_smiles":"CN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1","inchi_key":"SEQDDYPDSLOBDC-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","MOA":"GABA receptor agonist","NameAliasMer":"temazepam","mergeMOA":"GABA receptor agonist","t_gn_sym":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GABRR1; GABRR2; GABRR3; TSPO","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GABRR1; GABRR2; GABRR3; TSPO","Ntar":20,"isLAD":false,"Target_pathway":"GABA receptor activation; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Pregnenolone biosynthesis; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A34309505","pert_iname":"zopiclone","canonical_smiles":"CN1CCN(CC1)C(=O)OC2N(C(=O)c3nccnc23)c4ccc(Cl)cn4","inchi_key":"GBBSUAFBMRNDJC-UHFFFAOYSA-N","target":"GABRA1","MOA":"GABA receptor agonist","is_touchstone":0,"pubchem_cid":"5735","chembl_id":"CHEMBL135400","molregno":224263,"PubChem_ID":5735,"DrugBank_ID":"DB01198","pref_name":"ZOPICLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-clone","usan_stem_definition":"hypnotics/tranquilizers (zopiclone type)","withdrawn_flag":0,"NameAliasMer":"zopiclone","mergeMOA":"GABA receptor agonist","t_gn_sym":"GABRA2; GABRA3; GABRA5; TSPO","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA5; TSPO","Ntar":5,"isLAD":false,"Target_pathway":"GABA receptor activation; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Pregnenolone biosynthesis; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A71480800","pert_iname":"abamectin","target":"GABBR1; GABBR2","MOA":"GABA receptor agonist","NameAliasMer":"abamectin","mergeMOA":"GABA receptor agonist","mergeTargets":"GABBR1; GABBR2","Ntar":2,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A49046702","pert_iname":"SKF-89976A","canonical_smiles":"OC(=O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1","inchi_key":"TXQKSMSLZVKQBI-UHFFFAOYSA-N","target":"SLC6A1","MOA":"GABA uptake inhibitor","is_touchstone":1,"pubchem_cid":"92409","chembl_id":"CHEMBL38686","molregno":56963,"PubChem_ID":92409,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SKF-89976A","MOAclue":"GABA uptake inhibitor","mergeMOA":"GABA uptake inhibitor","t_gn_sym":"SLC6A1","mergeTargets":"SLC6A1","Ntar":1,"isLAD":false,"Target_pathway":"GABA synthesis, release, reuptake and degradation; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Reuptake of GABA; SLC-mediated transmembrane transport; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A72441487","pert_iname":"stiripentol","canonical_smiles":"CC(C)(C)C(O)/C=C/c1ccc2OCOc2c1","inchi_key":"IBLNKMRFIPWSOY-FNORWQNLSA-N","target":"GABRA3","MOA":"GABA uptake inhibitor","is_touchstone":1,"pubchem_cid":"5311454","chembl_id":"CHEMBL1983350","molregno":1304641,"PubChem_ID":5311454,"DrugBank_ID":"DB09118","pref_name":"STIRIPENTOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2018,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1979,"availability_type":1,"indication_class":"Anticonvulsant","withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Possible effects include GABA receptor modulation, L-lactate dehydrogenase inhibition or cytochrome P450 inhibition (resulting in increased levels of co-administered clobazam).","NameAliasMer":"stiripentol","MOAclue":"GABA uptake inhibitor","mergeMOA":"GABA uptake inhibitor; Unknown","t_gn_sym":"ABAT; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; LDHA; LDHB; SCN1A; SCN3A","mergeTargets":"GABRA3; ABAT; GABRA2; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; LDHA; LDHB; SCN1A; SCN3A","Ntar":20,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Degradation of GABA; Developmental Biology; GABA receptor activation; GABA synthesis, release, reuptake and degradation; Interaction between L1 and Ankyrins; L1CAM interactions; Metabolism; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Phase 0 - rapid depolarisation; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; The citric acid (TCA) cycle and respiratory electron transport; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K60160658","pert_iname":"tiagabine","canonical_smiles":"Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C","inchi_key":"PBJUNZJWGZTSKL-MRXNPFEDSA-N","target":"SLC6A1","MOA":"GABA uptake inhibitor","is_touchstone":1,"pubchem_cid":"91274","NameAliasMer":"tiagabine","MOAclue":"GABA uptake inhibitor","mergeMOA":"GABA uptake inhibitor","t_gn_sym":"SLC6A1","mergeTargets":"SLC6A1","Ntar":1,"isLAD":false,"Target_pathway":"GABA synthesis, release, reuptake and degradation; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Reuptake of GABA; SLC-mediated transmembrane transport; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K21672174","pert_iname":"Ro-28-1675","canonical_smiles":"CS(=O)(=O)c1ccc(cc1)[C@@H](CC1CCCC1)C(=O)Nc1nccs1","inchi_key":"NEQSWPCDHDQINX-MRXNPFEDSA-N","target":"GCK","MOA":"Glucokinase activator","is_touchstone":1,"pubchem_cid":"9886086","chembl_id":"CHEMBL1096435","molregno":625434,"PubChem_ID":9886086,"pref_name":"Ro-281675","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Ro-28-1675","mergeMOA":"Glucokinase activator","t_gn_sym":"GCK","mergeTargets":"GCK","Ntar":1,"isLAD":false,"Target_pathway":"Defective GCK causes maturity-onset diabetes of the young 2 (MODY2); Defective TPR may confer susceptibility towards thyroid papillary carcinoma (TPC); Developmental Biology; Disease; Disorders of transmembrane transporters; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucose metabolism; Glycolysis; Metabolism; Metabolism of carbohydrates; RNA Polymerase II Transcription; Regulation of Glucokinase by Glucokinase Regulatory Protein; Regulation of beta-cell development; Regulation of gene expression in beta cells; SLC transporter disorders"}
{"pert_id":"BRD-K01621533","pert_iname":"acarbose","canonical_smiles":"C[C@@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@H](O[C@@H]3[C@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O","inchi_key":"XUFXOAAUWZOOIT-PCKYEMPFSA-N","target":"GAA; AMY2A; MGAM","MOA":"Glucosidase inhibitor","is_touchstone":1,"pubchem_cid":"41774","chembl_id":"CHEMBL404271","molregno":436875,"PubChem_ID":41774,"pref_name":"ACARBOSE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"acarbose","MOAclue":"Glucosidase inhibitor","mergeMOA":"Glucosidase inhibitor","t_gn_sym":"AMY2A; GAA; HBA1; MGAM; SI","mergeTargets":"GAA; AMY2A; MGAM; HBA1; SI","Ntar":5,"isLAD":true,"Target_pathway":"Binding and Uptake of Ligands by Scavenger Receptors; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytoprotection by HMOX1; Digestion; Digestion and absorption; Digestion of dietary carbohydrate; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Glycogen storage disease type II (GAA); Glycogen storage diseases; Heme signaling; Immune System; Innate Immune System; Intestinal saccharidase deficiencies; Metabolism; Metabolism of carbohydrates; Neutrophil degranulation; O2/CO2 exchange in erythrocytes; Scavenging of heme from plasma; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K44276885","pert_iname":"acarbose","canonical_smiles":"C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O","inchi_key":"XUFXOAAUWZOOIT-SXARVLRPSA-N","target":"GAA; AMY2A; MGAM","MOA":"Glucosidase inhibitor","is_touchstone":1,"pubchem_cid":"41774","chembl_id":"CHEMBL404271","molregno":436875,"PubChem_ID":41774,"pref_name":"ACARBOSE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"acarbose","MOAclue":"Glucosidase inhibitor","mergeMOA":"Glucosidase inhibitor","t_gn_sym":"AMY2A; GAA; HBA1; MGAM; SI","mergeTargets":"GAA; AMY2A; MGAM; HBA1; SI","Ntar":5,"isLAD":true,"Target_pathway":"Binding and Uptake of Ligands by Scavenger Receptors; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytoprotection by HMOX1; Digestion; Digestion and absorption; Digestion of dietary carbohydrate; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Glycogen storage disease type II (GAA); Glycogen storage diseases; Heme signaling; Immune System; Innate Immune System; Intestinal saccharidase deficiencies; Metabolism; Metabolism of carbohydrates; Neutrophil degranulation; O2/CO2 exchange in erythrocytes; Scavenging of heme from plasma; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-A16444946","pert_iname":"acarbose","canonical_smiles":"C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O","inchi_key":"XUFXOAAUWZOOIT-UGEKTDRHSA-N","target":"GAA; AMY2A; MGAM","MOA":"Glucosidase inhibitor","is_touchstone":1,"pubchem_cid":"41774","chembl_id":"CHEMBL404271","molregno":436875,"PubChem_ID":41774,"pref_name":"ACARBOSE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"acarbose","MOAclue":"Glucosidase inhibitor","mergeMOA":"Glucosidase inhibitor","t_gn_sym":"AMY2A; GAA; HBA1; MGAM; SI","mergeTargets":"GAA; AMY2A; MGAM; HBA1; SI","Ntar":5,"isLAD":true,"Target_pathway":"Binding and Uptake of Ligands by Scavenger Receptors; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytoprotection by HMOX1; Digestion; Digestion and absorption; Digestion of dietary carbohydrate; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Glycogen storage disease type II (GAA); Glycogen storage diseases; Heme signaling; Immune System; Innate Immune System; Intestinal saccharidase deficiencies; Metabolism; Metabolism of carbohydrates; Neutrophil degranulation; O2/CO2 exchange in erythrocytes; Scavenging of heme from plasma; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K20897876","pert_iname":"castanospermine","canonical_smiles":"O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12","inchi_key":"JDVVGAQPNNXQDW-TVNFTVLESA-N","target":"GAA; GBA","MOA":"Glucosidase inhibitor","NameAliasMer":"castanospermine","mergeMOA":"Glucosidase inhibitor","mergeTargets":"GAA; GBA","Ntar":2,"isLAD":false,"Target_pathway":"Association of TriC/CCT with target proteins during biosynthesis; Chaperonin-mediated protein folding; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Glycogen storage disease type II (GAA); Glycogen storage diseases; Glycosphingolipid metabolism; Immune System; Innate Immune System; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of proteins; Neutrophil degranulation; Protein folding; Sphingolipid metabolism"}
{"pert_id":"BRD-A63310107","pert_iname":"miglitol","canonical_smiles":"OCCN1C[C@@H](O)[C@@H](O)C(O)C1CO","inchi_key":"IBAQFPQHRJAVAV-WMEPKMGJSA-N","target":"GAA; MGAM","MOA":"Glucosidase inhibitor","is_touchstone":1,"pubchem_cid":"441314","chembl_id":"CHEMBL1561","molregno":445681,"PubChem_ID":441314,"DrugBank_ID":"DB00491","pref_name":"MIGLITOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1990,"availability_type":1,"indication_class":"Inhibitor (alpha-glucosidase)","withdrawn_flag":0,"mechanism_of_action":"Lysosomal alpha-glucosidase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"miglitol","MOAclue":"Glucosidase inhibitor","mergeMOA":"Glucosidase inhibitor; Lysosomal alpha-glucosidase inhibitor","t_gn_sym":"AMY2A; GAA; GANAB; GANC; MGAM; SI; SLC5A4","mergeTargets":"GAA; MGAM; AMY2A; GANAB; GANC; SI; SLC5A4","Ntar":7,"isLAD":false,"Target_pathway":"Asparagine N-linked glycosylation; Calnexin/calreticulin cycle; Cellular hexose transport; Digestion; Digestion and absorption; Digestion of dietary carbohydrate; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Glycogen storage disease type II (GAA); Glycogen storage diseases; Immune System; Infectious disease; Innate Immune System; Intestinal saccharidase deficiencies; Maturation of spike protein; Metabolism; Metabolism of carbohydrates; Metabolism of proteins; N-glycan trimming in the ER and Calnexin/Calreticulin cycle; Neutrophil degranulation; Post-translational protein modification; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SLC-mediated transmembrane transport; Translation of Structural Proteins; Transport of small molecules"}
{"pert_id":"BRD-K44779798","pert_iname":"miglitol","canonical_smiles":"OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO","inchi_key":"IBAQFPQHRJAVAV-ULAWRXDQSA-N","target":"GAA; MGAM","MOA":"Glucosidase inhibitor","is_touchstone":1,"pubchem_cid":"441314","chembl_id":"CHEMBL1561","molregno":445681,"PubChem_ID":441314,"DrugBank_ID":"DB00491","pref_name":"MIGLITOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1990,"availability_type":1,"indication_class":"Inhibitor (alpha-glucosidase)","withdrawn_flag":0,"mechanism_of_action":"Lysosomal alpha-glucosidase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"miglitol","MOAclue":"Glucosidase inhibitor","mergeMOA":"Glucosidase inhibitor; Lysosomal alpha-glucosidase inhibitor","t_gn_sym":"AMY2A; GAA; GANAB; GANC; MGAM; SI; SLC5A4","mergeTargets":"GAA; MGAM; AMY2A; GANAB; GANC; SI; SLC5A4","Ntar":7,"isLAD":false,"Target_pathway":"Asparagine N-linked glycosylation; Calnexin/calreticulin cycle; Cellular hexose transport; Digestion; Digestion and absorption; Digestion of dietary carbohydrate; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Glycogen storage disease type II (GAA); Glycogen storage diseases; Immune System; Infectious disease; Innate Immune System; Intestinal saccharidase deficiencies; Maturation of spike protein; Metabolism; Metabolism of carbohydrates; Metabolism of proteins; N-glycan trimming in the ER and Calnexin/Calreticulin cycle; Neutrophil degranulation; Post-translational protein modification; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SLC-mediated transmembrane transport; Translation of Structural Proteins; Transport of small molecules"}
{"pert_id":"BRD-K14536225","pert_iname":"piceid","canonical_smiles":"COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1","inchi_key":"MFMQRDLLSRLUJY-DXKBKAGUSA-N","target":"XDH","MOA":"Glucosidase inhibitor","is_touchstone":1,"pubchem_cid":"5281718","chembl_id":"CHEMBL142652","molregno":236507,"PubChem_ID":5281718,"DrugBank_ID":"DB11263","pref_name":"PICEID","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"piceid","MOAclue":"Glucosidase inhibitor; ICAM1 inhibitor","mergeMOA":"Glucosidase inhibitor; ICAM1 inhibitor","t_gn_sym":"GAA","mergeTargets":"XDH; GAA","Ntar":2,"isLAD":true,"Target_pathway":"Adaptive Immune System; Butyrophilin (BTN) family interactions; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Glycogen storage disease type II (GAA); Glycogen storage diseases; Immune System; Innate Immune System; Metabolism; Metabolism of carbohydrates; Metabolism of nucleotides; Neutrophil degranulation; Nucleobase catabolism; Purine catabolism"}
{"pert_id":"BRD-K59331299","pert_iname":"voglibose","canonical_smiles":"OCC(CO)N[C@H]1C[C@@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O","inchi_key":"FZNCGRZWXLXZSZ-GENCIFFESA-N","target":"GAA; MGAM","MOA":"Glucosidase inhibitor","NameAliasMer":"voglibose","mergeMOA":"Glucosidase inhibitor","t_gn_sym":"EHMT1; GAA; MGAM; SI","mergeTargets":"GAA; MGAM; EHMT1; SI","Ntar":4,"isLAD":false,"Target_pathway":"Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Digestion; Digestion and absorption; Digestion of dietary carbohydrate; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Glycogen storage disease type II (GAA); Glycogen storage diseases; Immune System; Innate Immune System; Intestinal saccharidase deficiencies; Metabolism; Metabolism of carbohydrates; Neutrophil degranulation; PKMTs methylate histone lysines; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Senescence-Associated Secretory Phenotype (SASP); Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX"}
{"pert_id":"BRD-K84895041","pert_iname":"BMY-45778","canonical_smiles":"OC(=O)COc1cccc(c1)-c1ocnc1-c1nc(c(o1)-c1ccccc1)-c1ccccc1","inchi_key":"DSRSEEYZGWTODH-UHFFFAOYSA-N","target":"PTGIR","MOA":"IP receptor activator","is_touchstone":1,"pubchem_cid":"127861","chembl_id":"CHEMBL125569","molregno":210294,"PubChem_ID":127861,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BMY-45778","MOAclue":"IP1 prostacyclin receptor agonist","mergeMOA":"IP receptor activator; IP1 prostacyclin receptor agonist","t_gn_sym":"PTGIR","mergeTargets":"PTGIR","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Platelet homeostasis; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K27499107","pert_iname":"carbacyclin","canonical_smiles":"CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2C/C(=CCCCC(=O)O)/C[C@H]12","inchi_key":"XZFRIPGNUQRGPI-WBQKLGIQSA-N","target":"PPARD; PTGIR","MOA":"IP receptor activator; PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"5311242","chembl_id":"CHEMBL148319","molregno":242017,"PubChem_ID":5311242,"pref_name":"CARBACYCLIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"carbacyclin","MOAclue":"IP receptor activator; PPAR receptor agonist","mergeMOA":"IP receptor activator; PPAR receptor agonist","t_gn_sym":"PPARD; PTGDR; PTGER1; PTGER2; PTGER3; PTGER4; PTGFR; PTGIR; TBXA2R","mergeTargets":"PPARD; PTGIR; PTGDR; PTGER1; PTGER2; PTGER3; PTGER4; PTGFR; TBXA2R","Ntar":9,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Carnitine metabolism; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; Fatty acid metabolism; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of lipids; Nuclear Receptor transcription pathway; Platelet activation, signaling and aggregation; Platelet homeostasis; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; Regulation of pyruvate dehydrogenase (PDH) complex; Signal Transduction; Signal amplification; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; The citric acid (TCA) cycle and respiratory electron transport; Thromboxane signalling through TP receptor"}
{"pert_id":"BRD-K18550767","pert_iname":"bergenin","canonical_smiles":"COc1c(O)cc2C(=O)O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3c2c1O","inchi_key":"YWJXCIXBAKGUKZ-BPTACTMOSA-N","target":"IL1B; TNF","MOA":"Interleukin inhibitor","is_touchstone":1,"pubchem_cid":"66065","chembl_id":"CHEMBL273019","molregno":439312,"PubChem_ID":66065,"pref_name":"BERGENIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-erg-","usan_stem_definition":"ergot alkaloid derivatives","withdrawn_flag":0,"NameAliasMer":"bergenin","MOAclue":"Interleukin inhibitor","mergeMOA":"Interleukin inhibitor","t_gn_sym":"PTPN1","mergeTargets":"IL1B; TNF; PTPN1","Ntar":3,"isLAD":false,"Target_pathway":"C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cytokine Signaling in Immune system; Death Receptor Signalling; Developmental Biology; Disease; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; MECP2 regulates neuronal receptors and channels; Negative regulation of MET activity; PTK6 Down-Regulation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Regulation of IFNA signaling; Regulation of IFNG signaling; Regulation of TNFR1 signaling; Signal Transduction; Signaling by Interleukins; Signaling by MET; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-A15034104","pert_iname":"bergenin","canonical_smiles":"COc1c(O)cc2C(=O)OC3C(O)C(O)C(CO)OC3c2c1O","inchi_key":"YWJXCIXBAKGUKZ-UHFFFAOYSA-N","target":"IL1B; TNF","MOA":"Interleukin inhibitor","is_touchstone":1,"pubchem_cid":"66065","chembl_id":"CHEMBL273019","molregno":439312,"PubChem_ID":66065,"pref_name":"BERGENIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-erg-","usan_stem_definition":"ergot alkaloid derivatives","withdrawn_flag":0,"NameAliasMer":"bergenin","MOAclue":"Interleukin inhibitor","mergeMOA":"Interleukin inhibitor","t_gn_sym":"PTPN1","mergeTargets":"IL1B; TNF; PTPN1","Ntar":3,"isLAD":false,"Target_pathway":"C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cytokine Signaling in Immune system; Death Receptor Signalling; Developmental Biology; Disease; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; MECP2 regulates neuronal receptors and channels; Negative regulation of MET activity; PTK6 Down-Regulation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Regulation of IFNA signaling; Regulation of IFNG signaling; Regulation of TNFR1 signaling; Signal Transduction; Signaling by Interleukins; Signaling by MET; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K69122748","pert_iname":"diacerein","canonical_smiles":"CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(C)=O)c3C(=O)c12)C(O)=O","inchi_key":"TYNLGDBUJLVSMA-UHFFFAOYSA-N","target":"IL1B","MOA":"Interleukin inhibitor","is_touchstone":0,"pubchem_cid":"26248","chembl_id":"CHEMBL41286","molregno":61717,"PubChem_ID":26248,"DrugBank_ID":"DB11994","pref_name":"DIACEREIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2018,"availability_type":-1,"withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Diacerein is a prodrug that is metabolized to rhein. It is a symptomatic slow-acting drug in osteoarthritis (SYSADOA) with anti-inflammatory, anti-catabolic and pro-anabolic properties on cartilage and synovial membrane. It has also been shown to have protective effects against subchondral bone remodelling. The principal mechanism of action of diacerein is to inhibit the interleukin-1 beta (IL-1beta) system and related downstream signalling. Diacerein has been shown to impact the activation of IL-1beta via a reduced production of IL-1 converting enzyme, as well as to affect the sensitivity to IL-1 by decreasing IL-1 receptor levels on the cell surface of chondrocytes and by indirectly increasing IL-1 receptor antagonist production.","NameAliasMer":"diacerein","mergeMOA":"Interleukin inhibitor; Unknown","t_gn_sym":"ALOX5; CYP1A2; CYP2C9; CYP2D6; CYP2E1; CYP3A4; CYP3A43; CYP3A5; CYP3A7; CYP3A7-CYP3A51P; IL1B; NR1H2; NR1H3","mergeTargets":"IL1B; ALOX5; CYP1A2; CYP2C9; CYP2D6; CYP2E1; CYP3A4; CYP3A43; CYP3A5; CYP3A7; CYP3A7-CYP3A51P; NR1H2; NR1H3","Ntar":13,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Biological oxidations; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; CYP2E1 reactions; Cell recruitment (pro-inflammatory response); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Fatty acid metabolism; Fatty acids; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Metabolism; Metabolism of lipids; Metabolism of proteins; Methylation; Miscellaneous substrates; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Neutrophil degranulation; Nuclear Receptor transcription pathway; PPARA activates gene expression; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Post-translational protein modification; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of small molecules; VLDLR internalisation and degradation; Xenobiotics"}
{"pert_id":"BRD-K00141480","pert_iname":"tanshinone-iia","canonical_smiles":"Cc1coc-2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C","inchi_key":"HYXITZLLTYIPOF-UHFFFAOYSA-N","target":"IL1B; TNF; NR1I2","MOA":"Interleukin inhibitor; Anti-inflammatory agent","NameAliasMer":"tanshinone-iia","mergeMOA":"Interleukin inhibitor; Anti-inflammatory agent","mergeTargets":"IL1B; TNF; NR1I2","Ntar":3,"isLAD":false,"Target_pathway":"C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cytokine Signaling in Immune system; Death Receptor Signalling; Developmental Biology; Disease; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Regulation of TNFR1 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Interleukins; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K39503511","pert_iname":"quiflapon","canonical_smiles":"CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12","inchi_key":"NZOONKHCNQFYCI-UHFFFAOYSA-N","target":"ALOX5AP","MOA":"Leukotriene inhibitor","NameAliasMer":"quiflapon","mergeMOA":"Leukotriene inhibitor","t_gn_sym":"CYP2C9","mergeTargets":"ALOX5AP; CYP2C9","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K59574735","pert_iname":"ubenimex","canonical_smiles":"CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O","inchi_key":"VGGGPCQERPFHOB-RDBSUJKOSA-N","target":"LTA4H; RNPEP","MOA":"Leukotriene inhibitor","is_touchstone":1,"pubchem_cid":"72172","NameAliasMer":"ubenimex","MOAclue":"Leukotriene inhibitor","mergeMOA":"Leukotriene inhibitor","t_gn_sym":"ANPEP; LTA4H; RNPEP","mergeTargets":"LTA4H; RNPEP; ANPEP","Ntar":3,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); Fatty acid metabolism; Immune System; Innate Immune System; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of lipids; Metabolism of proteins; Neutrophil degranulation; Peptide hormone metabolism; Synthesis of Leukotrienes (LT) and Eoxins (EX)"}
{"pert_id":"BRD-A56359832","pert_iname":"zileuton","canonical_smiles":"CC(N(O)C(N)=O)c1cc2ccccc2s1","inchi_key":"MWLSOWXNZPKENC-UHFFFAOYSA-N","target":"ALOX5","MOA":"Leukotriene inhibitor; Lipoxygenase inhibitor","is_touchstone":1,"pubchem_cid":"60490","chembl_id":"CHEMBL93","molregno":9217,"PubChem_ID":60490,"DrugBank_ID":"DB00744","pref_name":"ZILEUTON","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1990,"availability_type":1,"usan_stem":"-leuton","usan_stem_definition":"5-lipoxgenase inhibitors","indication_class":"Inhibitor (5-lipoxygenase)","withdrawn_flag":0,"mechanism_of_action":"Arachidonate 5-lipoxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"zileuton","MOAclue":"Leukotriene inhibitor; Lipoxygenase inhibitor","mergeMOA":"Leukotriene inhibitor; Lipoxygenase inhibitor; Arachidonate 5-lipoxygenase inhibitor","t_gn_sym":"ALOX5","mergeTargets":"ALOX5","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Neutrophil degranulation; Signaling by Interleukins; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX)"}
{"pert_id":"BRD-K00259736","pert_iname":"colchicine","canonical_smiles":"COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC","inchi_key":"IAKHMKGGTNLKSZ-INIZCTEOSA-N","target":"TUBB; TUBB1","MOA":"Microtubule inhibitor","is_touchstone":0,"pubchem_cid":"6167","chembl_id":"CHEMBL107","molregno":14440,"PubChem_ID":6167,"pref_name":"COLCHICINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1961,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Suppressant (gout)","withdrawn_flag":0,"mechanism_of_action":"Tubulin inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Inhibits microtubule assembly","NameAliasMer":"colchicine","mergeMOA":"Microtubule inhibitor; Tubulin inhibitor","t_gn_sym":"ABCB1; ABCG2; BRD4; CHAT; DBH; SAA1; STMN4; TTL; TUBB; TUBB1; UPP2; VCL","mergeTargets":"TUBB; TUBB1; ABCB1; ABCG2; BRD4; CHAT; DBH; SAA1; STMN4; TTL; UPP2; VCL","Ntar":12,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Acetylcholine Neurotransmitter Release Cycle; Advanced glycosylation endproduct receptor signaling; Amyloid fiber formation; Anchoring of the basal body to the plasma membrane; Binding and Uptake of Ligands by Scavenger Receptors; Carboxyterminal post-translational modifications of tubulin; Catecholamine biosynthesis; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Class A/1 (Rhodopsin-like receptors); Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Formation of tubulin folding intermediates by CCT/TriC; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Heme biosynthesis; Heme degradation; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-4 and Interleukin-13 signaling; Iron uptake and transport; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of nucleotides; Metabolism of porphyrins; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neuronal System; Neurotransmitter release cycle; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Nucleobase catabolism; Nucleotide salvage; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; Paradoxical activation of RAF signaling by kinase inactive BRAF; Peptide ligand-binding receptors; Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet degranulation; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; Pyrimidine catabolism; Pyrimidine salvage; RAF/MAP kinase cascade; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; Scavenging by Class B Receptors; Sealing of the nuclear envelope (NE) by ESCRT-III; Signal Transduction; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Interleukins; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Smooth Muscle Contraction; Synthesis of PC; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transmission across Chemical Synapses; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-A46684810","pert_iname":"colchicine","canonical_smiles":"COc1cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC","inchi_key":"IAKHMKGGTNLKSZ-UHFFFAOYSA-N","target":"TUBB; TUBB1","MOA":"Microtubule inhibitor","is_touchstone":0,"pubchem_cid":"6167","chembl_id":"CHEMBL107","molregno":14440,"PubChem_ID":6167,"pref_name":"COLCHICINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1961,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Suppressant (gout)","withdrawn_flag":0,"mechanism_of_action":"Tubulin inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Inhibits microtubule assembly","NameAliasMer":"colchicine","mergeMOA":"Microtubule inhibitor; Tubulin inhibitor","t_gn_sym":"ABCB1; ABCG2; BRD4; CHAT; DBH; SAA1; STMN4; TTL; TUBB; TUBB1; UPP2; VCL","mergeTargets":"TUBB; TUBB1; ABCB1; ABCG2; BRD4; CHAT; DBH; SAA1; STMN4; TTL; UPP2; VCL","Ntar":12,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; AURKA Activation by TPX2; Abacavir transmembrane transport; Abacavir transport and metabolism; Acetylcholine Neurotransmitter Release Cycle; Advanced glycosylation endproduct receptor signaling; Amyloid fiber formation; Anchoring of the basal body to the plasma membrane; Binding and Uptake of Ligands by Scavenger Receptors; Carboxyterminal post-translational modifications of tubulin; Catecholamine biosynthesis; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Class A/1 (Rhodopsin-like receptors); Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Formation of tubulin folding intermediates by CCT/TriC; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Heme biosynthesis; Heme degradation; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-4 and Interleukin-13 signaling; Iron uptake and transport; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of nucleotides; Metabolism of porphyrins; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neuronal System; Neurotransmitter release cycle; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Nucleobase catabolism; Nucleotide salvage; Oncogenic MAPK signaling; Organelle biogenesis and maintenance; Paradoxical activation of RAF signaling by kinase inactive BRAF; Peptide ligand-binding receptors; Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet degranulation; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; Pyrimidine catabolism; Pyrimidine salvage; RAF/MAP kinase cascade; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; Scavenging by Class B Receptors; Sealing of the nuclear envelope (NE) by ESCRT-III; Signal Transduction; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Interleukins; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Smooth Muscle Contraction; Synthesis of PC; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transmission across Chemical Synapses; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K48935217","pert_iname":"epothilone","canonical_smiles":"C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(C)=Cc1csc(C)n1","inchi_key":"QXRSDHAAWVKZLJ-PVYNADRNSA-N","target":"TUBB","MOA":"Microtubule inhibitor","is_touchstone":1,"pubchem_cid":"448013","chembl_id":"CHEMBL94657","molregno":152995,"PubChem_ID":448013,"DrugBank_ID":"DB03010","pref_name":"PATUPILONE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"epothilone","MOAclue":"Microtubule inhibitor","mergeMOA":"Microtubule inhibitor","t_gn_sym":"TUBA1A; TUBA1B; TUBA1C; TUBA3C; TUBA4A; TUBA8; TUBB; TUBB1; TUBB3; TUBB4A; TUBB4B","mergeTargets":"TUBB; TUBA1A; TUBA1B; TUBA1C; TUBA3C; TUBA4A; TUBA8; TUBB1; TUBB3; TUBB4A; TUBB4B","Ntar":11,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Carboxyterminal post-translational modifications of tubulin; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Disease; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Hemostasis; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Platelet activation, signaling and aggregation; Platelet degranulation; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; RHO GTPase cycle; RHOH GTPase cycle; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; Sealing of the nuclear envelope (NE) by ESCRT-III; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-K81916719","pert_iname":"triclabendazole","canonical_smiles":"CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1","inchi_key":"NQPDXQQQCQDHHW-UHFFFAOYSA-N","target":"DNMT1","MOA":"Microtubule inhibitor","is_touchstone":1,"pubchem_cid":"50248","chembl_id":"CHEMBL1086440","molregno":630539,"PubChem_ID":50248,"DrugBank_ID":"DB12245","pref_name":"TRICLABENDAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2019,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2017,"availability_type":1,"usan_stem":"-bendazole","usan_stem_definition":"anthelmintics (tibendazole type)","withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Not fully elucidated. Triclabendazole and the active sulfoxide and sulfone metabolites are absorbed by worms which decreases resting membrane potential, inhibits tubulin function and impacts protein/enzyme synthesis.","selectivity_comment":"Antihelmintic active against Fasciola species (Fasciola hepatica and Fasciola gigantica).","NameAliasMer":"triclabendazole","MOAclue":"Microtubule inhibitor","mergeMOA":"Microtubule inhibitor; Unknown","t_gn_sym":"DNMT1","mergeTargets":"DNMT1","Ntar":1,"isLAD":false,"Target_pathway":"DNA methylation; Defective pyroptosis; Disease; Diseases of programmed cell death; Epigenetic regulation of gene expression; Gene expression (Transcription); Metabolism of proteins; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; PRC2 methylates histones and DNA; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins"}
{"pert_id":"BRD-K00486786","pert_iname":"Ro-08-2750","canonical_smiles":"Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C)c2cc1C=O","inchi_key":"JDEMVNYMYPJJIM-UHFFFAOYSA-N","target":"NGF; NGFR","MOA":"NGF binding inhibitor","is_touchstone":1,"pubchem_cid":"17756791","chembl_id":"CHEMBL1397270","molregno":821154,"PubChem_ID":17756791,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Ro-08-2750","mergeMOA":"NGF binding inhibitor","t_gn_sym":"NGF; NGFR","mergeTargets":"NGF; NGFR","Ntar":2,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activation of TRKA receptors; Axonal growth inhibition (RHOA activation); Axonal growth stimulation; Cell death signalling via NRAGE, NRIF and NADE; Ceramide signalling; Death Receptor Signalling; Expression and Processing of Neurotrophins; Frs2-mediated activation; NADE modulates death signalling; NF-kB is activated and signals survival; NFG and proNGF binds to p75NTR; NGF processing; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; PI3K/AKT activation; PLC-gamma1 signalling; Prolonged ERK activation events; Regulated proteolysis of p75NTR; Retrograde neurotrophin signalling; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; TRKA activation by NGF; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1; p75NTR recruits signalling complexes; p75NTR regulates axonogenesis; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K98372770","pert_iname":"L-2167","canonical_smiles":"CCCc1c(OCCCOc2ccc(OCC(O)=O)cc2)ccc(C(C)=O)c1O","inchi_key":"HBBVCKCCQCQCTJ-UHFFFAOYSA-N","target":"PPARD","MOA":"PPAR receptor agonist","is_touchstone":0,"pubchem_cid":"6603901","chembl_id":"CHEMBL153057","molregno":253642,"PubChem_ID":6603901,"DrugBank_ID":"DB08078","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-2167","mergeMOA":"PPAR receptor agonist","mergeTargets":"PPARD","Ntar":1,"isLAD":false,"Target_pathway":"Carnitine metabolism; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Nuclear Receptor transcription pathway; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; Regulation of pyruvate dehydrogenase (PDH) complex; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; The citric acid (TCA) cycle and respiratory electron transport"}
{"pert_id":"BRD-K46018455","pert_iname":"bezafibrate","canonical_smiles":"CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O","inchi_key":"IIBYAHWJQTYFKB-UHFFFAOYSA-N","target":"PPARA; PPARD; PPARG","MOA":"PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"39042","chembl_id":"CHEMBL264374","molregno":57488,"PubChem_ID":39042,"DrugBank_ID":"DB01393","pref_name":"BEZAFIBRATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"availability_type":-1,"usan_stem":"-fibrate","usan_stem_definition":"antihyperlipidemics (clofibrate type)","indication_class":"Antihyperlipoproteinemic","withdrawn_flag":0,"mechanism_of_action":"Peroxisome proliferator-activated receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Bezafibrate is a peroxisome proliferator-activated receptor agonist that acts on all three receptor subtypes (alpha, delta and gamma). Bezafibrate simultaneously targets atherogenic dyslipidemia and insulin resistance without development of overweight; it reduces plasma triglycerides and glucose levels, increases HDL-C and decreases the prevalence of small, dense LDL particles.","NameAliasMer":"bezafibrate","MOAclue":"PPAR receptor agonist","mergeMOA":"PPAR receptor agonist; Peroxisome proliferator-activated receptor agonist","t_gn_sym":"APOA1; APOA2; APOB; APOE; CETP; CRAT; HBE1; HBG1; HBG2; HSD11B1; LPL; NR1I2; PPARA; PPARD; PPARG; RXRA; RXRB; RXRG; SERPINE1; UCP3","mergeTargets":"PPARA; PPARD; PPARG; APOA1; APOA2; APOB; APOE; CETP; CRAT; HBE1; HBG1; HBG2; HSD11B1; LPL; NR1I2; RXRA; RXRB; RXRG; SERPINE1; UCP3","Ntar":20,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Amyloid fiber formation; Assembly of active LPL and LIPC lipase complexes; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Beta-oxidation of pristanoyl-CoA; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Cargo recognition for clathrin-mediated endocytosis; Carnitine metabolism; Cell surface interactions at the vascular wall; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Circadian Clock; Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective ABCA1 causes TGD; Developmental Biology; Disease; Disorders of transmembrane transporters; Dissolution of Fibrin Clot; ECM proteoglycans; Endogenous sterols; Extracellular matrix organization; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; Immune System; Innate Immune System; Intracellular signaling by second messengers; LDL clearance; LDL remodeling; MECP2 regulates transcription factors; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitochondrial Uncoupling; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Peroxisomal lipid metabolism; Peroxisomal protein import; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Protein localization; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PTEN gene transcription; Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Scavenging of heme from plasma; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The citric acid (TCA) cycle and respiratory electron transport; The fatty acid cycling model; The proton buffering model; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-K14609189","pert_iname":"BRD-K14609189","canonical_smiles":"COc1ccc(c2nn(cc2/C=C3/SC(=S)N(CCC(=O)O)C3=O)c4ccccc4)c(C)c1","inchi_key":"CNMBEYAZXFHTTF-MOSHPQCFSA-N","target":"PPARG","MOA":"PPAR receptor agonist","is_touchstone":0,"pubchem_cid":"1328217","chembl_id":"CHEMBL1360615","molregno":784499,"PubChem_ID":1328217,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K14609189","mergeMOA":"PPAR receptor agonist","mergeTargets":"PPARG","Ntar":1,"isLAD":false,"Target_pathway":"Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-A93000692","pert_iname":"ciglitazone","canonical_smiles":"CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1","inchi_key":"YZFWTZACSRHJQD-UHFFFAOYSA-N","target":"PPARG","MOA":"PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"2750","chembl_id":"CHEMBL7002","molregno":1529,"PubChem_ID":2750,"DrugBank_ID":"DB09201","pref_name":"CIGLITAZONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1983,"usan_stem":"-glitazone","usan_stem_definition":"PPST agonists (thiazolidene derivatives)","indication_class":"Antidiabetic","withdrawn_flag":0,"NameAliasMer":"ciglitazone","MOAclue":"PPAR receptor agonist","mergeMOA":"PPAR receptor agonist","t_gn_sym":"INS; PPARG","mergeTargets":"PPARG; INS","Ntar":2,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Asparagine N-linked glycosylation; COPI-mediated anterograde transport; Developmental Biology; ER to Golgi Anterograde Transport; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; IRS activation; Insulin processing; Insulin receptor recycling; Insulin receptor signalling cascade; Integration of energy metabolism; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Peptide hormone metabolism; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signal attenuation; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Synthesis, secretion, and deacylation of Ghrelin; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation; Transport to the Golgi and subsequent modification; Vesicle-mediated transport"}
{"pert_id":"BRD-A49358627","pert_iname":"ciprofibrate","canonical_smiles":"CC(C)(Oc1ccc(cc1)C1CC1(Cl)Cl)C(O)=O","inchi_key":"KPSRODZRAIWAKH-UHFFFAOYSA-N","target":"PPARA","MOA":"PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"2763","chembl_id":"CHEMBL557555","molregno":563655,"PubChem_ID":2763,"DrugBank_ID":"DB09064","pref_name":"CIPROFIBRATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":-1,"usan_stem":"-fibrate","usan_stem_definition":"antihyperlipidemics (clofibrate type)","indication_class":"Antihyperlipoproteinemic","withdrawn_flag":0,"mechanism_of_action":"Peroxisome proliferator-activated receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Ciprofibrate, a PPARα activator, is used to treat hyperlipidaemia and was found to be beneficial in the prevention of ischemic heart disease in individuals with elevated levels of LDL cholesterol. In addition ciprofibrate is also found to modestly decrease elevated fibrinogen and plasminogen activator inhibitor-1 levels and elevate level of plasma HDL cholesterol.","NameAliasMer":"ciprofibrate","MOAclue":"PPAR receptor agonist","mergeMOA":"PPAR receptor agonist; Peroxisome proliferator-activated receptor alpha agonist","t_gn_sym":"ACOX1; APOA1; APOB; CAT; CRAT; EHHADH; LPL; PPARA","mergeTargets":"PPARA; ACOX1; APOA1; APOB; CAT; CRAT; EHHADH; LPL","Ntar":8,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Activation of gene expression by SREBF (SREBP); Amyloid fiber formation; Assembly of active LPL and LIPC lipase complexes; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Beta-oxidation of pristanoyl-CoA; Beta-oxidation of very long chain fatty acids; Binding and Uptake of Ligands by Scavenger Receptors; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Circadian Clock; Clathrin-mediated endocytosis; Cytoprotection by HMOX1; Defective ABCA1 causes TGD; Detoxification of Reactive Oxygen Species; Developmental Biology; Disease; Disorders of transmembrane transporters; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; Immune System; Innate Immune System; LDL clearance; LDL remodeling; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Neutrophil degranulation; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Peroxisomal lipid metabolism; Peroxisomal protein import; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Protein localization; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Scavenging of heme from plasma; Sensory Perception; TYSND1 cleaves peroxisomal proteins; Toll-like Receptor Cascades; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction; alpha-linolenic (omega3) and linoleic (omega6) acid metabolism; alpha-linolenic acid (ALA) metabolism"}
{"pert_id":"BRD-K45252063","pert_iname":"clofibrate","canonical_smiles":"CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1","inchi_key":"KNHUKKLJHYUCFP-UHFFFAOYSA-N","target":"PPARA","MOA":"PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"2796","chembl_id":"CHEMBL565","molregno":16415,"PubChem_ID":2796,"DrugBank_ID":"DB00636","pref_name":"CLOFIBRATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1967,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":0,"usan_stem":"-fibrate","usan_stem_definition":"antihyperlipidemics (clofibrate type)","indication_class":"Antihyperlipidemic","withdrawn_flag":0,"mechanism_of_action":"Peroxisome proliferator-activated receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"clofibrate","MOAclue":"PPAR receptor agonist","mergeMOA":"PPAR receptor agonist; Peroxisome proliferator-activated receptor alpha agonist","t_gn_sym":"ACOX1; APOA1; APOB; CAT; CRAT; CYP2E1; CYP4A11; EPHX1; GNPAT; LPL; PPARA","mergeTargets":"PPARA; ACOX1; APOA1; APOB; CAT; CRAT; CYP2E1; CYP4A11; EPHX1; GNPAT; LPL","Ntar":11,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Activation of gene expression by SREBF (SREBP); Amyloid fiber formation; Arachidonic acid metabolism; Assembly of active LPL and LIPC lipase complexes; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Beta-oxidation of pristanoyl-CoA; Beta-oxidation of very long chain fatty acids; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Circadian Clock; Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective ABCA1 causes TGD; Detoxification of Reactive Oxygen Species; Developmental Biology; Disease; Disorders of transmembrane transporters; Eicosanoids; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Fatty acids; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; Immune System; Innate Immune System; LDL clearance; LDL remodeling; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Miscellaneous substrates; Mitochondrial biogenesis; Neutrophil degranulation; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Peroxisomal lipid metabolism; Peroxisomal protein import; Phase I - Functionalization of compounds; Phospholipid metabolism; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Plasmalogen biosynthesis; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Protein localization; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Scavenging of heme from plasma; Sensory Perception; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of PA; TYSND1 cleaves peroxisomal proteins; Toll-like Receptor Cascades; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction; Wax and plasmalogen biosynthesis; Xenobiotics; alpha-linolenic (omega3) and linoleic (omega6) acid metabolism; alpha-linolenic acid (ALA) metabolism"}
{"pert_id":"BRD-K19111024","pert_iname":"clofibric-acid","canonical_smiles":"CC(C)(Oc1ccc(Cl)cc1)C(O)=O","inchi_key":"TXCGAZHTZHNUAI-UHFFFAOYSA-N","target":"PPARA","MOA":"PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"2797","chembl_id":"CHEMBL683","molregno":29390,"PubChem_ID":2797,"pref_name":"CLOFIBRIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-fibrate","usan_stem_definition":"antihyperlipidemics (clofibrate type)","withdrawn_flag":0,"NameAliasMer":"clofibric-acid","MOAclue":"PPAR receptor agonist","mergeMOA":"PPAR receptor agonist","t_gn_sym":"PPARA","mergeTargets":"PPARA","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytoprotection by HMOX1; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Post-translational protein modification; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-A24560335","pert_iname":"efatutazone","canonical_smiles":"Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N","inchi_key":"JCYNMRJCUYVDBC-UHFFFAOYSA-N","target":"PPARG","MOA":"PPAR receptor agonist","NameAliasMer":"efatutazone","mergeMOA":"PPAR receptor agonist","mergeTargets":"PPARG","Ntar":1,"isLAD":false,"Target_pathway":"Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K50388907","pert_iname":"fenofibrate","canonical_smiles":"CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1","inchi_key":"YMTINGFKWWXKFG-UHFFFAOYSA-N","target":"PPARA","MOA":"PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"3339","chembl_id":"CHEMBL672","molregno":28331,"PubChem_ID":3339,"DrugBank_ID":"DB01039","pref_name":"FENOFIBRATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1993,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-fibrate","usan_stem_definition":"antihyperlipidemics (clofibrate type)","withdrawn_flag":0,"mechanism_of_action":"Peroxisome proliferator-activated receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"fenofibrate","MOAclue":"PPAR receptor agonist","mergeMOA":"PPAR receptor agonist; Peroxisome proliferator-activated receptor alpha agonist","t_gn_sym":"ABCD2; ABCD3; ABCD4; APOA1; APOB; APOC3; APOE; CCL2; CETP; CRAT; CRP; CYP2C8; CYP2C9; LPL; MMP25; NR1I2; PPARA; PPARD; PPARG; SERPINE1; SREBF2; VCAM1","mergeTargets":"PPARA; ABCD2; ABCD3; ABCD4; APOA1; APOB; APOC3; APOE; CCL2; CETP; CRAT; CRP; CYP2C8; CYP2C9; LPL; MMP25; NR1I2; PPARD; PPARG; SERPINE1; SREBF2; VCAM1","Ntar":22,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; ATF4 activates genes in response to endoplasmic reticulum  stress; Activation of Matrix Metalloproteinases; Activation of gene expression by SREBF (SREBP); Adaptive Immune System; Amyloid fiber formation; Arachidonic acid metabolism; Assembly of active LPL and LIPC lipase complexes; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Beta-oxidation of pristanoyl-CoA; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Carnitine metabolism; Cell surface interactions at the vascular wall; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Class I peroxisomal membrane protein import; Classical antibody-mediated complement activation; Clathrin-mediated endocytosis; Cobalamin (Cbl, vitamin B12) transport and metabolism; Complement cascade; Creation of C4 and C2 activators; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Defective ABCA1 causes TGD; Defective ABCD4 causes MAHCJ; Defects in cobalamin (B12) metabolism; Defects in vitamin and cofactor metabolism; Degradation of the extracellular matrix; Developmental Biology; Disease; Diseases of metabolism; Disorders of transmembrane transporters; Dissolution of Fibrin Clot; ECM proteoglycans; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Extracellular matrix organization; Fatty acid metabolism; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Initial triggering of complement; Innate Immune System; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; LDL clearance; LDL remodeling; MECP2 regulates transcription factors; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial biogenesis; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nervous system development; Neutrophil degranulation; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Organelle biogenesis and maintenance; PERK regulates gene expression; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Peptide ligand-binding receptors; Peroxisomal lipid metabolism; Peroxisomal protein import; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Protein localization; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RHO GTPase cycle; RHOA GTPase cycle; RHOC GTPase cycle; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PTEN gene transcription; Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Scavenging of heme from plasma; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); The citric acid (TCA) cycle and respiratory electron transport; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; Unfolded Protein Response (UPR); VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K77345217","pert_iname":"gallic-acid","canonical_smiles":"OC(=O)c1cc(O)c(O)c(O)c1","inchi_key":"LNTHITQWFMADLM-UHFFFAOYSA-N","target":"CA1","MOA":"PPAR receptor agonist; Beta amyloid inhibitor","is_touchstone":0,"pubchem_cid":"370","chembl_id":"CHEMBL288114","molregno":58428,"PubChem_ID":370,"pref_name":"GALLIC ACID","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"gallic-acid","mergeMOA":"PPAR receptor agonist; Beta amyloid inhibitor","mergeTargets":"CA1","Ntar":1,"isLAD":true,"Target_pathway":"Cytokine Signaling in Immune system; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; O2/CO2 exchange in erythrocytes; Reversible hydration of carbon dioxide; Signaling by Interleukins; Transport of small molecules"}
{"pert_id":"BRD-K96263742","pert_iname":"GW-7647","canonical_smiles":"CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O","inchi_key":"PKNYXWMTHFMHKD-UHFFFAOYSA-N","target":"PPARA","MOA":"PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"3392731","chembl_id":"CHEMBL21241","molregno":25497,"PubChem_ID":3392731,"pref_name":"GW7647","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GW-7647","MOAclue":"PPAR receptor agonist","mergeMOA":"PPAR receptor agonist","t_gn_sym":"PPARA","mergeTargets":"PPARA","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytoprotection by HMOX1; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Post-translational protein modification; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K86465814","pert_iname":"HO-013","canonical_smiles":"CCCCC[C@H](O)/C=C/C=CCCCCCCCC(=O)O","inchi_key":"HNICUWMFWZBIFP-IRQZEAMPSA-N","target":"PPARG","MOA":"PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"6443013","chembl_id":"CHEMBL451721","molregno":445256,"PubChem_ID":6443013,"DrugBank_ID":"DB06926","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"HO-013","MOAclue":"PPAR receptor agonist","mergeMOA":"PPAR receptor agonist","t_gn_sym":"PPARG","mergeTargets":"PPARG","Ntar":1,"isLAD":false,"Target_pathway":"Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K40656405","pert_iname":"L-165041","canonical_smiles":"CCCc1c(O)c(CC=O)ccc1OCCCOc2ccc(OCC(=O)O)cc2","inchi_key":"YBEZORYMVISYOA-UHFFFAOYSA-N","target":"PPARD","MOA":"PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"4364841","chembl_id":"CHEMBL1475137","molregno":899021,"PubChem_ID":4364841,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-165041","MOAclue":"PPAR receptor agonist","mergeMOA":"PPAR receptor agonist","t_gn_sym":"PPARD","mergeTargets":"PPARD","Ntar":1,"isLAD":false,"Target_pathway":"Carnitine metabolism; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Nuclear Receptor transcription pathway; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; Regulation of pyruvate dehydrogenase (PDH) complex; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; The citric acid (TCA) cycle and respiratory electron transport"}
{"pert_id":"BRD-K66956375","pert_iname":"oleoylethanolamide","canonical_smiles":"CCCCCCCCC=C/CCCCCCCC(=O)NCCO","inchi_key":"BOWVQLFMWHZBEF-KTKRTIGZSA-N","target":"GPR119; PPARA","MOA":"PPAR receptor agonist; Potassium channel blocker; Cannabinoid receptor agonist; Glucose dependent insulinotropic receptor agonist","is_touchstone":1,"pubchem_cid":"5283454","chembl_id":"CHEMBL280065","molregno":16103,"PubChem_ID":5283454,"pref_name":"OLEOYLETHANOLAMIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"oleoylethanolamide","MOAclue":"Cannabinoid receptor agonist; Glucose dependent insulinotropic receptor agonist; Potassium channel blocker; PPAR receptor agonist","mergeMOA":"PPAR receptor agonist; Potassium channel blocker; Cannabinoid receptor agonist; Glucose dependent insulinotropic receptor agonist","t_gn_sym":"CNR1; GPR119; GPR55; KCND3; PPARA","mergeTargets":"GPR119; PPARA; CNR1; GPR55; KCND3","Ntar":5,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Cardiac conduction; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytoprotection by HMOX1; Developmental Biology; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Incretin synthesis, secretion, and inactivation; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Muscle contraction; Neuronal System; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Peptide hormone metabolism; Phase 1 - inactivation of fast Na+ channels; Post-translational protein modification; Potassium Channels; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP); Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation; Voltage gated Potassium channels"}
{"pert_id":"BRD-K01902415","pert_iname":"pirinixic-acid","canonical_smiles":"Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C","inchi_key":"SZRPDCCEHVWOJX-UHFFFAOYSA-N","target":"PPARA","MOA":"PPAR receptor agonist","is_touchstone":1,"pubchem_cid":"5694","chembl_id":"CHEMBL295416","molregno":62864,"PubChem_ID":5694,"pref_name":"PIRINIXIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"pirinixic-acid","MOAclue":"PPAR receptor agonist","mergeMOA":"PPAR receptor agonist","t_gn_sym":"PPARA","mergeTargets":"PPARA","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytoprotection by HMOX1; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Post-translational protein modification; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K92870997","pert_iname":"pterostilbene","canonical_smiles":"COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1","inchi_key":"VLEUZFDZJKSGMX-ONEGZZNKSA-N","target":"PTGS2","MOA":"PPAR receptor agonist; Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"5281727","chembl_id":"CHEMBL83527","molregno":137532,"PubChem_ID":5281727,"pref_name":"PTEROSTILBENE","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"pterostilbene","MOAclue":"Cyclooxygenase inhibitor; PPAR receptor agonist","mergeMOA":"PPAR receptor agonist; Cyclooxygenase inhibitor","t_gn_sym":"FAAH; PPARA","mergeTargets":"PTGS2; FAAH; PPARA","Ntar":3,"isLAD":true,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial biogenesis; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Post-translational protein modification; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K53097745","pert_iname":"pterostilbene","canonical_smiles":"COc1cc(OC)cc(C=Cc2ccc(O)cc2)c1","inchi_key":"VLEUZFDZJKSGMX-UHFFFAOYSA-N","target":"PTGS2","MOA":"PPAR receptor agonist; Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"5281727","chembl_id":"CHEMBL83527","molregno":137532,"PubChem_ID":5281727,"pref_name":"PTEROSTILBENE","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"pterostilbene","MOAclue":"Cyclooxygenase inhibitor; PPAR receptor agonist","mergeMOA":"PPAR receptor agonist; Cyclooxygenase inhibitor","t_gn_sym":"FAAH; PPARA","mergeTargets":"PTGS2; FAAH; PPARA","Ntar":3,"isLAD":true,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial biogenesis; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Post-translational protein modification; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K78061844","pert_iname":"4-PPBP","canonical_smiles":"C(CCc1ccccc1)CN1CCC(CC1)c1ccccc1","inchi_key":"HQGDPZPNAXRCSA-UHFFFAOYSA-N","target":"SIGMAR1","MOA":"Sigma receptor ligand","NameAliasMer":"4-PPBP","mergeMOA":"Sigma receptor ligand","mergeTargets":"SIGMAR1","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Infectious disease; Potential therapeutics for SARS; SARS-CoV Infections"}
{"pert_id":"BRD-K73815512","pert_iname":"HC-030031","canonical_smiles":"CC(C)c1ccc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)cc1","inchi_key":"HEQDZPHDVAOBLN-UHFFFAOYSA-N","target":"TRPA1","MOA":"TRPA1 channel blocker","NameAliasMer":"HC-030031","mergeMOA":"TRPA1 channel blocker","mergeTargets":"TRPA1","Ntar":1,"isLAD":false,"Target_pathway":"Ion channel transport; Stimuli-sensing channels; TRP channels; Transport of small molecules"}
{"pert_id":"BRD-K17306061","pert_iname":"aprepitant","canonical_smiles":"C[C@@H](O[C@@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F","inchi_key":"NLYKDVVWGQZEED-BYYRLHKVSA-N","target":"TACR1","MOA":"Tachykinin antagonist","is_touchstone":1,"pubchem_cid":"151165","NameAliasMer":"aprepitant","MOAclue":"Tachykinin antagonist","mergeMOA":"Tachykinin antagonist","t_gn_sym":"CYP2C9; TACR1","mergeTargets":"TACR1; CYP2C9","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Metabolism; Metabolism of lipids; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Tachykinin receptors bind tachykinins; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K52827117","pert_iname":"aprepitant","canonical_smiles":"C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F","inchi_key":"NLYKDVVWGQZEED-OITMNORJSA-N","target":"TACR1","MOA":"Tachykinin antagonist","is_touchstone":1,"pubchem_cid":"151165","NameAliasMer":"aprepitant","MOAclue":"Tachykinin antagonist","mergeMOA":"Tachykinin antagonist","t_gn_sym":"CYP2C9; TACR1","mergeTargets":"TACR1; CYP2C9","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Metabolism; Metabolism of lipids; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Tachykinin receptors bind tachykinins; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K65170927","pert_iname":"aprepitant","canonical_smiles":"C[C@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F","inchi_key":"ATALOFNDEOCMKK-OCCQLPPTSA-N","target":"TACR1","MOA":"Tachykinin antagonist","is_touchstone":1,"pubchem_cid":"151165","NameAliasMer":"aprepitant","MOAclue":"Tachykinin antagonist","mergeMOA":"Tachykinin antagonist","t_gn_sym":"CYP2C9; TACR1","mergeTargets":"TACR1; CYP2C9","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Metabolism; Metabolism of lipids; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Tachykinin receptors bind tachykinins; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K96615647","pert_iname":"AV-608","canonical_smiles":"FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc(Cl)cc1)NC(=O)c1ccnc2ccccc12","inchi_key":"NXLUTEDAEFXMQR-BJKOFHAPSA-N","target":"TACR1","MOA":"Tachykinin antagonist","NameAliasMer":"AV-608","mergeMOA":"Tachykinin antagonist","mergeTargets":"TACR1","Ntar":1,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Tachykinin receptors bind tachykinins; Vesicle-mediated transport"}
{"pert_id":"BRD-K83508485","pert_iname":"FK-888","canonical_smiles":"CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12","inchi_key":"BFNKQTIJVFGCKQ-PDJGWCFMSA-N","target":"TACR1","MOA":"Tachykinin antagonist","is_touchstone":1,"pubchem_cid":"107967","chembl_id":"CHEMBL1416993","molregno":840877,"PubChem_ID":107967,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"FK-888","MOAclue":"Tachykinin antagonist","mergeMOA":"Tachykinin antagonist","t_gn_sym":"TACR1; TACR2","mergeTargets":"TACR1; TACR2","Ntar":2,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Tachykinin receptors bind tachykinins; Vesicle-mediated transport"}
{"pert_id":"BRD-K52394958","pert_iname":"GR-159897","canonical_smiles":"COC1(C[S@@](=O)c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1","inchi_key":"BANYJBHWTOJQDU-GDLZYMKVSA-N","target":"TAC1; TACR2","MOA":"Tachykinin antagonist","is_touchstone":1,"pubchem_cid":"3570748","chembl_id":"CHEMBL166161","molregno":280028,"PubChem_ID":3570748,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GR-159897","MOAclue":"Tachykinin antagonist","mergeMOA":"Tachykinin antagonist","t_gn_sym":"TAC1; TACR2","mergeTargets":"TAC1; TACR2","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Tachykinin receptors bind tachykinins"}
{"pert_id":"BRD-A96882008","pert_iname":"L-732138","canonical_smiles":"CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc3cc(cc(c3)C(F)(F)F)C(F)(F)F","inchi_key":"BYYQYXVAWXAYQC-UHFFFAOYSA-N","target":"TACR1","MOA":"Tachykinin antagonist","is_touchstone":1,"pubchem_cid":"3563638","NameAliasMer":"L-732138","MOAclue":"Tachykinin antagonist","mergeMOA":"Tachykinin antagonist","t_gn_sym":"TACR1; TACR2","mergeTargets":"TACR1; TACR2","Ntar":2,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Tachykinin receptors bind tachykinins; Vesicle-mediated transport"}
{"pert_id":"BRD-K15791587","pert_iname":"L-733060","canonical_smiles":"FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(c1)C(F)(F)F","inchi_key":"FCDRFVCGMLUYPG-ROUUACIJSA-N","target":"TACR1","MOA":"Tachykinin antagonist","is_touchstone":1,"pubchem_cid":"132846","chembl_id":"CHEMBL27006","molregno":37245,"PubChem_ID":132846,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-733060","MOAclue":"Tachykinin antagonist","mergeMOA":"Tachykinin antagonist","t_gn_sym":"TACR1","mergeTargets":"TACR1","Ntar":1,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Tachykinin receptors bind tachykinins; Vesicle-mediated transport"}
{"pert_id":"BRD-K97428065","pert_iname":"netupitant","canonical_smiles":"CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)N1CCN(C)CC1","inchi_key":"WAXQNWCZJDTGBU-UHFFFAOYSA-N","target":"TACR1","MOA":"Tachykinin antagonist","NameAliasMer":"netupitant","mergeMOA":"Tachykinin antagonist","t_gn_sym":"TACR1","mergeTargets":"TACR1","Ntar":1,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Tachykinin receptors bind tachykinins; Vesicle-mediated transport"}
{"pert_id":"BRD-K61097567","pert_iname":"SB-218795","canonical_smiles":"COC(=O)[C@H](NC(=O)c1cc(nc2ccccc12)-c1ccccc1)c1ccccc1","inchi_key":"IUMQXQJZIHWLIN-HSZRJFAPSA-N","target":"TACR3","MOA":"Tachykinin antagonist","is_touchstone":1,"pubchem_cid":"6604858","chembl_id":"CHEMBL9843","molregno":6701,"PubChem_ID":6604858,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-218795","MOAclue":"Tachykinin antagonist","mergeMOA":"Tachykinin antagonist","t_gn_sym":"TACR3","mergeTargets":"TACR3","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Tachykinin receptors bind tachykinins"}
{"pert_id":"BRD-K04414442","pert_iname":"SB-222200","canonical_smiles":"CC[C@H](NC(=O)c1c(C)c(nc2ccccc12)-c1ccccc1)c1ccccc1","inchi_key":"MQNYRKWJSMQECI-QFIPXVFZSA-N","target":"TACR3","MOA":"Tachykinin antagonist","is_touchstone":1,"pubchem_cid":"6604009","chembl_id":"CHEMBL10284","molregno":7077,"PubChem_ID":6604009,"pref_name":"SB-222200","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-222200","MOAclue":"Tachykinin antagonist","mergeMOA":"Tachykinin antagonist","t_gn_sym":"TACR3","mergeTargets":"TACR3","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Tachykinin receptors bind tachykinins"}
{"pert_id":"BRD-K65820248","pert_iname":"SDZ-NKT-343","canonical_smiles":"CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1[N+]([O-])=O","inchi_key":"PCVSIMQAFWRUEC-JDXGNMNLSA-N","target":"TACR1","MOA":"Tachykinin antagonist","is_touchstone":1,"pubchem_cid":"44208964","NameAliasMer":"SDZ-NKT-343","MOAclue":"Tachykinin antagonist","mergeMOA":"Tachykinin antagonist","t_gn_sym":"TACR1","mergeTargets":"TACR1","Ntar":1,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Tachykinin receptors bind tachykinins; Vesicle-mediated transport"}
{"pert_id":"BRD-A82590476","pert_iname":"SDZ-NKT-343","canonical_smiles":"CN(Cc1ccccc1)C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5ccccc5[N+](=O)[O-]","inchi_key":"PCVSIMQAFWRUEC-UHFFFAOYSA-N","target":"TACR1","MOA":"Tachykinin antagonist","is_touchstone":1,"pubchem_cid":"44208964","NameAliasMer":"SDZ-NKT-343","MOAclue":"Tachykinin antagonist","mergeMOA":"Tachykinin antagonist","t_gn_sym":"TACR1","mergeTargets":"TACR1","Ntar":1,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Tachykinin receptors bind tachykinins; Vesicle-mediated transport"}
{"pert_id":"BRD-K47095176","pert_iname":"talnetant","canonical_smiles":"CC[C@H](NC(=O)c1c(O)c(nc2ccccc12)-c1ccccc1)c1ccccc1","inchi_key":"BIAVGWDGIJKWRM-FQEVSTJZSA-N","target":"TACR3","MOA":"Tachykinin antagonist","NameAliasMer":"talnetant","mergeMOA":"Tachykinin antagonist","t_gn_sym":"TACR3","mergeTargets":"TACR3","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Tachykinin receptors bind tachykinins"}
{"pert_id":"BRD-K49456190","pert_iname":"prima-1-met","canonical_smiles":"COC[C@]1(CO)[N@@]2CC[C@@H](CC2)C1=O","inchi_key":"BGBNULCRKBVAKL-JTQLQIEISA-N","target":"TP53","MOA":"Thioredoxin inhibitor","is_touchstone":1,"pubchem_cid":"73707386","NameAliasMer":"prima-1-met","MOAclue":"thioredoxin inhibitor","mergeMOA":"Thioredoxin inhibitor; thioredoxin inhibitor","t_gn_sym":"TP53","mergeTargets":"TP53","Ntar":1,"isLAD":false,"Target_pathway":"Activation of BH3-only proteins; Activation of NOXA and translocation to mitochondria; Activation of PUMA and translocation to mitochondria; Apoptosis; Association of TriC/CCT with target proteins during biosynthesis; Autodegradation of the E3 ubiquitin ligase COP1; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Cytokine Signaling in Immune system; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Deubiquitination; Disease; Diseases of programmed cell death; Factors involved in megakaryocyte development and platelet production; Formation of Senescence-Associated Heterochromatin Foci (SAHF); G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Loss of Function of TP53 in Cancer; Loss of function of TP53 in cancer due to loss of tetramerization ability; Metabolism of proteins; Mitotic G2-G2/M phases; Oncogene Induced Senescence; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PTEN Regulation; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Programmed Cell Death; Protein folding; Pyroptosis; RNA Polymerase II Transcription; RUNX3 regulates CDKN1A transcription; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulated Necrosis; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression; Regulation of TP53 Expression and Degradation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription factors; Signal Transduction; Signaling by Interleukins; Signaling by NOTCH; Stabilization of p53; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX3; Ub-specific processing proteases; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-A56592690","pert_iname":"PX-12","canonical_smiles":"CCC(C)SSc1ncc[nH]1","inchi_key":"BPBPYQWMFCTCNG-UHFFFAOYSA-N","target":"TXN; TXNRD1","MOA":"Thioredoxin inhibitor","NameAliasMer":"PX-12","mergeMOA":"Thioredoxin inhibitor","t_gn_sym":"TXNRD1","mergeTargets":"TXN; TXNRD1","Ntar":2,"isLAD":false,"Target_pathway":"Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Detoxification of Reactive Oxygen Species; Disease; FOXO-mediated transcription; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interconversion of nucleotide di- and triphosphates; Leishmania infection; Metabolism; Metabolism of amino acids and derivatives; Metabolism of ingested H2SeO4 and H2SeO3 into H2Se; Metabolism of ingested MeSeO2H into MeSeH; Metabolism of lipids; Metabolism of nucleotides; Metabolism of proteins; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oxidative Stress Induced Senescence; PPARA activates gene expression; Protein repair; Purinergic signaling in leishmaniasis infection; RNA Polymerase II Transcription; Regulation of FOXO transcriptional activity by acetylation; Regulation of lipid metabolism by PPARalpha; Selenoamino acid metabolism; TP53 Regulates Metabolic Genes; The NLRP3 inflammasome; Transcriptional Regulation by TP53; Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin"}
{"pert_id":"BRD-K54256913","pert_iname":"MK-1775","canonical_smiles":"CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1","inchi_key":"BKWJAKQVGHWELA-UHFFFAOYSA-N","target":"WEE1","MOA":"WEE1 kinase inhibitor","is_touchstone":1,"pubchem_cid":"24856436","chembl_id":"CHEMBL1976040","molregno":1297331,"PubChem_ID":24856436,"DrugBank_ID":"DB11740","pref_name":"ADAVOSERTIB","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2017,"usan_stem":"-sertib","usan_stem_definition":"serine/threonine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Serine/threonine-protein kinase WEE1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"MK-1775","MOAclue":"WEE1 kinase inhibitor","mergeMOA":"WEE1 kinase inhibitor; Serine/threonine-protein kinase WEE1 inhibitor","t_gn_sym":"WEE1","mergeTargets":"WEE1","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Factors involved in megakaryocyte development and platelet production; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; Hemostasis; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Polo-like kinase mediated events; S Phase"}
{"pert_id":"BRD-K26171350","pert_iname":"adrenosterone","canonical_smiles":"C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O","inchi_key":"RZRPTBIGEANTGU-UUKVCBHOSA-N","target":"HSD11B1; HSD11B2","MOA":"11-beta-HSD1 inhibitor","is_touchstone":0,"pubchem_cid":"6927363","NameAliasMer":"adrenosterone","mergeMOA":"11-beta-HSD1 inhibitor","mergeTargets":"HSD11B1; HSD11B2","Ntar":2,"isLAD":false,"Target_pathway":"Glucocorticoid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids"}
{"pert_id":"BRD-K17368287","pert_iname":"adrenosterone","canonical_smiles":"C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O","inchi_key":"RZRPTBIGEANTGU-IRIMSJTPSA-N","target":"HSD11B1; HSD11B2","MOA":"11-beta-HSD1 inhibitor","is_touchstone":0,"pubchem_cid":"6927363","NameAliasMer":"adrenosterone","mergeMOA":"11-beta-HSD1 inhibitor","mergeTargets":"HSD11B1; HSD11B2","Ntar":2,"isLAD":false,"Target_pathway":"Glucocorticoid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids"}
{"pert_id":"BRD-K21955335","pert_iname":"carbenoxolone","canonical_smiles":"CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)OC(=O)CCC(O)=O","inchi_key":"OBZHEBDUNPOCJG-LTMGWWHLSA-N","target":"HSD11B1","MOA":"11-beta-HSD1 inhibitor","is_touchstone":1,"pubchem_cid":"636403","chembl_id":"CHEMBL499915","molregno":454298,"PubChem_ID":636403,"DrugBank_ID":"DB02329","pref_name":"CARBENOXOLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1974,"availability_type":-1,"usan_stem":"-olone","usan_stem_definition":"steroids (not prednisolone derivatives)","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"11-beta-hydroxysteroid dehydrogenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Carbenoxolone is an inhibitor of the steroid dehydrogenase enzymes 11 β-hydroxysteroid dehydrogenase (human) and 3α, 20 β-hydroxysteroid dehydrogenase (bacterial). It is often used as a gap junction inhibitor in neuroscience research.","NameAliasMer":"carbenoxolone","MOAclue":"11-beta-HSD1 inhibitor","mergeMOA":"11-beta-HSD1 inhibitor; 11-beta-hydroxysteroid dehydrogenase inhibitor","t_gn_sym":"GJA1; GJA10; GJA3; GJA4; GJA5; GJA8; GJA9; GJB1; GJB2; GJB3; GJB4; GJB5; GJB6; GJB7; GJC1; GJC2; GJC3; GJD2; GJD3; GJD4; GJE1; HSD11B1; PANX1; PANX2; PANX3","mergeTargets":"HSD11B1; GJA1; GJA10; GJA3; GJA4; GJA5; GJA8; GJA9; GJB1; GJB2; GJB3; GJB4; GJB5; GJB6; GJB7; GJC1; GJC2; GJC3; GJD2; GJD3; GJD4; GJE1; PANX1; PANX2; PANX3","Ntar":25,"isLAD":false,"Target_pathway":"Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Electric Transmission Across Gap Junctions; Formation of annular gap junctions; Gap junction assembly; Gap junction degradation; Gap junction trafficking; Gap junction trafficking and regulation; Glucocorticoid biosynthesis; Immune System; Inflammasomes; Innate Immune System; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane; Nervous system development; Neuronal System; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oligomerization of connexins into connexons; RHO GTPase cycle; RHOJ GTPase cycle; RHOQ GTPase cycle; Regulation of gap junction activity; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The NLRP3 inflammasome; Transmission across Electrical Synapses; Transport of connexins along the secretory pathway; Transport of connexons to the plasma membrane; Vesicle-mediated transport"}
{"pert_id":"BRD-K12765235","pert_iname":"carbenoxolone","canonical_smiles":"CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O)OC(=O)CCC(=O)O","inchi_key":"OBZHEBDUNPOCJG-WBXJDKIVSA-N","target":"HSD11B1","MOA":"11-beta-HSD1 inhibitor","is_touchstone":1,"pubchem_cid":"636403","chembl_id":"CHEMBL499915","molregno":454298,"PubChem_ID":636403,"DrugBank_ID":"DB02329","pref_name":"CARBENOXOLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1974,"availability_type":-1,"usan_stem":"-olone","usan_stem_definition":"steroids (not prednisolone derivatives)","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"11-beta-hydroxysteroid dehydrogenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Carbenoxolone is an inhibitor of the steroid dehydrogenase enzymes 11 β-hydroxysteroid dehydrogenase (human) and 3α, 20 β-hydroxysteroid dehydrogenase (bacterial). It is often used as a gap junction inhibitor in neuroscience research.","NameAliasMer":"carbenoxolone","MOAclue":"11-beta-HSD1 inhibitor","mergeMOA":"11-beta-HSD1 inhibitor; 11-beta-hydroxysteroid dehydrogenase inhibitor","t_gn_sym":"GJA1; GJA10; GJA3; GJA4; GJA5; GJA8; GJA9; GJB1; GJB2; GJB3; GJB4; GJB5; GJB6; GJB7; GJC1; GJC2; GJC3; GJD2; GJD3; GJD4; GJE1; HSD11B1; PANX1; PANX2; PANX3","mergeTargets":"HSD11B1; GJA1; GJA10; GJA3; GJA4; GJA5; GJA8; GJA9; GJB1; GJB2; GJB3; GJB4; GJB5; GJB6; GJB7; GJC1; GJC2; GJC3; GJD2; GJD3; GJD4; GJE1; PANX1; PANX2; PANX3","Ntar":25,"isLAD":false,"Target_pathway":"Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Electric Transmission Across Gap Junctions; Formation of annular gap junctions; Gap junction assembly; Gap junction degradation; Gap junction trafficking; Gap junction trafficking and regulation; Glucocorticoid biosynthesis; Immune System; Inflammasomes; Innate Immune System; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane; Nervous system development; Neuronal System; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oligomerization of connexins into connexons; RHO GTPase cycle; RHOJ GTPase cycle; RHOQ GTPase cycle; Regulation of gap junction activity; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The NLRP3 inflammasome; Transmission across Electrical Synapses; Transport of connexins along the secretory pathway; Transport of connexons to the plasma membrane; Vesicle-mediated transport"}
{"pert_id":"BRD-A25216804","pert_iname":"carbenoxolone","canonical_smiles":"CC1(C)[C@H](CC[C@@]2(C)C1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3CC(C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)OC(=O)CCC(O)=O","inchi_key":"OBZHEBDUNPOCJG-XPDVRYJBSA-N","target":"HSD11B1","MOA":"11-beta-HSD1 inhibitor","is_touchstone":1,"pubchem_cid":"636403","chembl_id":"CHEMBL499915","molregno":454298,"PubChem_ID":636403,"DrugBank_ID":"DB02329","pref_name":"CARBENOXOLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1974,"availability_type":-1,"usan_stem":"-olone","usan_stem_definition":"steroids (not prednisolone derivatives)","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"11-beta-hydroxysteroid dehydrogenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Carbenoxolone is an inhibitor of the steroid dehydrogenase enzymes 11 β-hydroxysteroid dehydrogenase (human) and 3α, 20 β-hydroxysteroid dehydrogenase (bacterial). It is often used as a gap junction inhibitor in neuroscience research.","NameAliasMer":"carbenoxolone","MOAclue":"11-beta-HSD1 inhibitor","mergeMOA":"11-beta-HSD1 inhibitor; 11-beta-hydroxysteroid dehydrogenase inhibitor","t_gn_sym":"GJA1; GJA10; GJA3; GJA4; GJA5; GJA8; GJA9; GJB1; GJB2; GJB3; GJB4; GJB5; GJB6; GJB7; GJC1; GJC2; GJC3; GJD2; GJD3; GJD4; GJE1; HSD11B1; PANX1; PANX2; PANX3","mergeTargets":"HSD11B1; GJA1; GJA10; GJA3; GJA4; GJA5; GJA8; GJA9; GJB1; GJB2; GJB3; GJB4; GJB5; GJB6; GJB7; GJC1; GJC2; GJC3; GJD2; GJD3; GJD4; GJE1; PANX1; PANX2; PANX3","Ntar":25,"isLAD":false,"Target_pathway":"Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Electric Transmission Across Gap Junctions; Formation of annular gap junctions; Gap junction assembly; Gap junction degradation; Gap junction trafficking; Gap junction trafficking and regulation; Glucocorticoid biosynthesis; Immune System; Inflammasomes; Innate Immune System; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane; Nervous system development; Neuronal System; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oligomerization of connexins into connexons; RHO GTPase cycle; RHOJ GTPase cycle; RHOQ GTPase cycle; Regulation of gap junction activity; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The NLRP3 inflammasome; Transmission across Electrical Synapses; Transport of connexins along the secretory pathway; Transport of connexons to the plasma membrane; Vesicle-mediated transport"}
{"pert_id":"BRD-A98702003","pert_iname":"carbenoxolone","canonical_smiles":"CC1(C)[C@H](CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)OC(=O)CCC(O)=O","inchi_key":"OBZHEBDUNPOCJG-YQNKGXRGSA-N","target":"HSD11B1","MOA":"11-beta-HSD1 inhibitor","is_touchstone":1,"pubchem_cid":"636403","chembl_id":"CHEMBL499915","molregno":454298,"PubChem_ID":636403,"DrugBank_ID":"DB02329","pref_name":"CARBENOXOLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1974,"availability_type":-1,"usan_stem":"-olone","usan_stem_definition":"steroids (not prednisolone derivatives)","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"11-beta-hydroxysteroid dehydrogenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Carbenoxolone is an inhibitor of the steroid dehydrogenase enzymes 11 β-hydroxysteroid dehydrogenase (human) and 3α, 20 β-hydroxysteroid dehydrogenase (bacterial). It is often used as a gap junction inhibitor in neuroscience research.","NameAliasMer":"carbenoxolone","MOAclue":"11-beta-HSD1 inhibitor","mergeMOA":"11-beta-HSD1 inhibitor; 11-beta-hydroxysteroid dehydrogenase inhibitor","t_gn_sym":"GJA1; GJA10; GJA3; GJA4; GJA5; GJA8; GJA9; GJB1; GJB2; GJB3; GJB4; GJB5; GJB6; GJB7; GJC1; GJC2; GJC3; GJD2; GJD3; GJD4; GJE1; HSD11B1; PANX1; PANX2; PANX3","mergeTargets":"HSD11B1; GJA1; GJA10; GJA3; GJA4; GJA5; GJA8; GJA9; GJB1; GJB2; GJB3; GJB4; GJB5; GJB6; GJB7; GJC1; GJC2; GJC3; GJD2; GJD3; GJD4; GJE1; PANX1; PANX2; PANX3","Ntar":25,"isLAD":false,"Target_pathway":"Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Electric Transmission Across Gap Junctions; Formation of annular gap junctions; Gap junction assembly; Gap junction degradation; Gap junction trafficking; Gap junction trafficking and regulation; Glucocorticoid biosynthesis; Immune System; Inflammasomes; Innate Immune System; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane; Nervous system development; Neuronal System; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oligomerization of connexins into connexons; RHO GTPase cycle; RHOJ GTPase cycle; RHOQ GTPase cycle; Regulation of gap junction activity; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; The NLRP3 inflammasome; Transmission across Electrical Synapses; Transport of connexins along the secretory pathway; Transport of connexons to the plasma membrane; Vesicle-mediated transport"}
{"pert_id":"BRD-K43723251","pert_iname":"chenodiol","canonical_smiles":"C[C@H](CCC(O)=O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C","inchi_key":"RUDATBOHQWOJDD-CIKBIKKZSA-N","target":"HSD11B1","MOA":"11-beta-HSD1 inhibitor","NameAliasMer":"chenodiol","mergeMOA":"11-beta-HSD1 inhibitor","mergeTargets":"HSD11B1","Ntar":1,"isLAD":false,"Target_pathway":"Glucocorticoid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids"}
{"pert_id":"BRD-K58685305","pert_iname":"emodin","canonical_smiles":"Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1","inchi_key":"RHMXXJGYXNZAPX-UHFFFAOYSA-N","target":"CSNK2A1","MOA":"11-beta-HSD1 inhibitor","is_touchstone":0,"pubchem_cid":"3220","chembl_id":"CHEMBL289277","molregno":61174,"PubChem_ID":3220,"DrugBank_ID":"DB07715","pref_name":"EMODIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"emodin","mergeMOA":"11-beta-HSD1 inhibitor","t_gn_sym":"AHR; CSNK2A1","mergeTargets":"CSNK2A1; AHR","Ntar":2,"isLAD":true,"Target_pathway":"Aryl hydrocarbon receptor signalling; Autophagy; Axon guidance; Biological oxidations; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Condensation of Prometaphase Chromosomes; Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Intracellular signaling by second messengers; L1CAM interactions; M Phase; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitophagy; Mitotic Prometaphase; Nervous system development; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Phase I - Functionalization of compounds; Phospholipid metabolism; Protein folding; RNA Polymerase II Transcription; ROS sensing by NFE2L2; RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known; Receptor Mediated Mitophagy; Regulation of HMOX1 expression and activity; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of lipid metabolism by PPARalpha; Selective autophagy; Signal Transduction; Signal transduction by L1; Signaling by WNT; Synthesis of PC; TCF dependent signaling in response to WNT; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; WNT mediated activation of DVL; Xenobiotics"}
{"pert_id":"BRD-K56001384","pert_iname":"antimycin-a","canonical_smiles":"CCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O","inchi_key":"ZVYMCLIDNNTNCL-GFRRLMGDSA-N","target":"CYCS","MOA":"ATP synthase inhibitor","is_touchstone":0,"pubchem_cid":"16218979","chembl_id":"CHEMBL3780878","molregno":2075570,"PubChem_ID":16218979,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"antimycin-a","MOAclue":"ATP synthase inhibitor","mergeMOA":"ATP synthase inhibitor","t_gn_sym":"CYCS","mergeTargets":"CYCS","Ntar":1,"isLAD":true,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptotic factor-mediated response; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytochrome c-mediated apoptotic response; Cytoprotection by HMOX1; Detoxification of Reactive Oxygen Species; Formation of apoptosome; Gene expression (Transcription); Generic Transcription Pathway; Intrinsic Pathway for Apoptosis; Metabolism; Mitochondrial biogenesis; Organelle biogenesis and maintenance; Programmed Cell Death; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Regulation of the apoptosome activity; Release of apoptotic factors from the mitochondria; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; TP53 Regulates Metabolic Genes; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis"}
{"pert_id":"BRD-A67709388","pert_iname":"antimycin-a","canonical_smiles":"CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)C(NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O","inchi_key":"UIFFUZWRFRDZJC-KSVNMYRZSA-N","target":"CYCS","MOA":"ATP synthase inhibitor","is_touchstone":0,"pubchem_cid":"16218979","chembl_id":"CHEMBL3780878","molregno":2075570,"PubChem_ID":16218979,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"antimycin-a","MOAclue":"ATP synthase inhibitor","mergeMOA":"ATP synthase inhibitor","t_gn_sym":"CYCS","mergeTargets":"CYCS","Ntar":1,"isLAD":true,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptotic factor-mediated response; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytochrome c-mediated apoptotic response; Cytoprotection by HMOX1; Detoxification of Reactive Oxygen Species; Formation of apoptosome; Gene expression (Transcription); Generic Transcription Pathway; Intrinsic Pathway for Apoptosis; Metabolism; Mitochondrial biogenesis; Organelle biogenesis and maintenance; Programmed Cell Death; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Regulation of the apoptosome activity; Release of apoptotic factors from the mitochondria; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; TP53 Regulates Metabolic Genes; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis"}
{"pert_id":"BRD-A52886023","pert_iname":"antimycin-a","canonical_smiles":"CCCCCCC1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O","inchi_key":"UIFFUZWRFRDZJC-RBVQMQRASA-N","target":"CYCS","MOA":"ATP synthase inhibitor","is_touchstone":0,"pubchem_cid":"16218979","chembl_id":"CHEMBL3780878","molregno":2075570,"PubChem_ID":16218979,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"antimycin-a","MOAclue":"ATP synthase inhibitor","mergeMOA":"ATP synthase inhibitor","t_gn_sym":"CYCS","mergeTargets":"CYCS","Ntar":1,"isLAD":true,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Apoptosis; Apoptotic factor-mediated response; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytochrome c-mediated apoptotic response; Cytoprotection by HMOX1; Detoxification of Reactive Oxygen Species; Formation of apoptosome; Gene expression (Transcription); Generic Transcription Pathway; Intrinsic Pathway for Apoptosis; Metabolism; Mitochondrial biogenesis; Organelle biogenesis and maintenance; Programmed Cell Death; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Regulation of the apoptosome activity; Release of apoptotic factors from the mitochondria; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; TP53 Regulates Metabolic Genes; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis"}
{"pert_id":"BRD-K08502430","pert_iname":"angiogenesis-inhibitor","canonical_smiles":"O=C/1Nc2ccccc2C1=C/c3c[nH]cn3","inchi_key":"VEEGZPWAAPPXRB-BJMVGYQFSA-N","target":"EGFR","MOA":"Angiogenesis inhibitor","is_touchstone":1,"pubchem_cid":"2812173","NameAliasMer":"angiogenesis-inhibitor","MOAclue":"Angiogenesis inhibitor","mergeMOA":"Angiogenesis inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-A12994259","pert_iname":"pomalidomide","canonical_smiles":"Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12","inchi_key":"UVSMNLNDYGZFPF-UHFFFAOYSA-N","target":"CRBN; TNF","MOA":"Angiogenesis inhibitor; Tumor necrosis factor production inhibitor","NameAliasMer":"pomalidomide","mergeMOA":"Angiogenesis inhibitor; Tumor necrosis factor production inhibitor","t_gn_sym":"CRBN; DDB1; TNF","mergeTargets":"CRBN; TNF; DDB1","Ntar":3,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; DNA Damage Bypass; DNA Damage Recognition in GG-NER; DNA Repair; Death Receptor Signalling; Developmental Biology; Disease; Dual Incision in GG-NER; Dual incision in TC-NER; Formation of Incision Complex in GG-NER; Formation of TC-NER Pre-Incision Complex; Gap-filling DNA repair synthesis and ligation in TC-NER; Global Genome Nucleotide Excision Repair (GG-NER); Immune System; Infectious disease; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism of proteins; Neddylation; Nucleotide Excision Repair; Post-translational protein modification; Potential therapeutics for SARS; Recognition of DNA damage by PCNA-containing replication complex; Regulation of TNFR1 signaling; SARS-CoV Infections; Signal Transduction; Signaling by Interleukins; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K34713073","pert_iname":"PD-123319","canonical_smiles":"CN(C)c1ccc(Cn2cnc3CN([C@@H](Cc23)C(O)=O)C(=O)C(c2ccccc2)c2ccccc2)cc1C","inchi_key":"YSTVFDAKLDMYCR-NDEPHWFRSA-N","target":"AGTR2","MOA":"Angiotensin antagonist","is_touchstone":1,"pubchem_cid":"4701","NameAliasMer":"PD-123319","MOAclue":"Angiotensin receptor antagonist","mergeMOA":"Angiotensin antagonist; Angiotensin receptor antagonist","t_gn_sym":"AGTR2","mergeTargets":"AGTR2","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A63836183","pert_iname":"PD-123319","canonical_smiles":"CN(C)c1ccc(Cn2cnc3CN(C(Cc32)C(=O)O)C(=O)C(c4ccccc4)c5ccccc5)cc1C","inchi_key":"YSTVFDAKLDMYCR-UHFFFAOYSA-N","target":"AGTR2","MOA":"Angiotensin antagonist","is_touchstone":1,"pubchem_cid":"4701","NameAliasMer":"PD-123319","MOAclue":"Angiotensin receptor antagonist","mergeMOA":"Angiotensin antagonist; Angiotensin receptor antagonist","t_gn_sym":"AGTR2","mergeTargets":"AGTR2","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K46580984","pert_iname":"phenserine","canonical_smiles":"CN1CC[C@]2(C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc21","inchi_key":"PBHFNBQPZCRWQP-QUCCMNQESA-N","target":"APP; ACHE; BCHE","MOA":"Beta amyloid inhibitor; Acetylcholinesterase inhibitor","NameAliasMer":"phenserine","mergeMOA":"Beta amyloid inhibitor; Acetylcholinesterase inhibitor","t_gn_sym":"ACHE; APP; BCHE","mergeTargets":"APP; ACHE; BCHE","Ntar":3,"isLAD":false,"Target_pathway":"Advanced glycosylation endproduct receptor signaling; Amyloid fiber formation; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Disease; Diseases of programmed cell death; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Hemostasis; Immune System; Inflammasomes; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Interleukin-1 family signaling; Interleukin-1 signaling; Lysosome Vesicle Biogenesis; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neurodegenerative Diseases; Neuronal System; Neurotransmitter clearance; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Peptide hormone metabolism; Peptide ligand-binding receptors; Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Protein localization; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transmission across Chemical Synapses; Vesicle-mediated transport; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K58299615","pert_iname":"Ro-90-7501","canonical_smiles":"Nc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(N)cc2[nH]1","inchi_key":"PAGZCEHLFCJSPV-UHFFFAOYSA-N","target":"APP","MOA":"Beta amyloid inhibitor","is_touchstone":1,"pubchem_cid":"824226","chembl_id":"CHEMBL578741","molregno":586888,"PubChem_ID":824226,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Ro-90-7501","mergeMOA":"Beta amyloid inhibitor","t_gn_sym":"APP","mergeTargets":"APP","Ntar":1,"isLAD":false,"Target_pathway":"Advanced glycosylation endproduct receptor signaling; Amyloid fiber formation; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Disease; Diseases of programmed cell death; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Immune System; Inflammasomes; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Interleukin-1 family signaling; Interleukin-1 signaling; Lysosome Vesicle Biogenesis; Membrane Trafficking; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neurodegenerative Diseases; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Peptide ligand-binding receptors; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Protein localization; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Vesicle-mediated transport; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K66030860","pert_iname":"salidroside","canonical_smiles":"OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O","inchi_key":"ILRCGYURZSFMEG-RKQHYHRCSA-N","target":"APP","MOA":"Beta amyloid inhibitor","NameAliasMer":"salidroside","mergeMOA":"Beta amyloid inhibitor","mergeTargets":"APP","Ntar":1,"isLAD":false,"Target_pathway":"Advanced glycosylation endproduct receptor signaling; Amyloid fiber formation; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Disease; Diseases of programmed cell death; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Immune System; Inflammasomes; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Interleukin-1 family signaling; Interleukin-1 signaling; Lysosome Vesicle Biogenesis; Membrane Trafficking; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neurodegenerative Diseases; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Peptide ligand-binding receptors; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Protein localization; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Vesicle-mediated transport; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K82234479","pert_iname":"tramiprosate","canonical_smiles":"NCCCS(O)(=O)=O","inchi_key":"SNKZJIOFVMKAOJ-UHFFFAOYSA-N","target":"APP","MOA":"Beta amyloid inhibitor","NameAliasMer":"tramiprosate","mergeMOA":"Beta amyloid inhibitor","mergeTargets":"APP","Ntar":1,"isLAD":false,"Target_pathway":"Advanced glycosylation endproduct receptor signaling; Amyloid fiber formation; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Disease; Diseases of programmed cell death; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Immune System; Inflammasomes; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Interleukin-1 family signaling; Interleukin-1 signaling; Lysosome Vesicle Biogenesis; Membrane Trafficking; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neurodegenerative Diseases; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Peptide ligand-binding receptors; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Protein localization; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Vesicle-mediated transport; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K94455792","pert_iname":"ICG-001","canonical_smiles":"Oc1ccc(C[C@H]2N3[C@H](CN(Cc4cccc5ccccc45)C2=O)N(CCC3=O)C(=O)NCc2ccccc2)cc1","inchi_key":"HQWTUOLCGKIECB-LOYHVIPDSA-N","target":"CTNNB1","MOA":"Beta-catenin inhibitor","NameAliasMer":"ICG-001","mergeMOA":"Beta-catenin inhibitor","mergeTargets":"CTNNB1","Ntar":1,"isLAD":false,"Target_pathway":"Adherens junctions interactions; Apoptosis; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Binding of TCF/LEF:CTNNB1 to target gene promoters; Ca2+ pathway; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Cytosolic sensors of pathogen-associated DNA; Deactivation of the beta-catenin transactivating complex; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Formation of the beta-catenin:TCF transactivating complex; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Incretin synthesis, secretion, and inactivation; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Listeria monocytogenes entry into host cells; Metabolism of proteins; Myogenesis; Peptide hormone metabolism; Programmed Cell Death; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RNA Polymerase II Transcription; RUNX3 regulates WNT signaling; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; Signal Transduction; Signaling by CTNNB1 phospho-site mutants; Signaling by GSK3beta mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX3; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability"}
{"pert_id":"BRD-K30707190","pert_iname":"PNU-74654","canonical_smiles":"Cc1ccc(C=NNC(=O)c2ccccc2Oc2ccccc2)o1","inchi_key":"JJEDWBQZCRESJL-DEDYPNTBSA-N","target":"CTNNB1; TCF4","MOA":"Beta-catenin inhibitor","is_touchstone":0,"pubchem_cid":"9836739","chembl_id":"CHEMBL254381","molregno":425403,"PubChem_ID":9836739,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PNU-74654","mergeMOA":"Beta-catenin inhibitor","mergeTargets":"CTNNB1; TCF4","Ntar":2,"isLAD":false,"Target_pathway":"Adherens junctions interactions; Apoptosis; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Binding of TCF/LEF:CTNNB1 to target gene promoters; Ca2+ pathway; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Cytosolic sensors of pathogen-associated DNA; Deactivation of the beta-catenin transactivating complex; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Formation of the beta-catenin:TCF transactivating complex; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Incretin synthesis, secretion, and inactivation; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Listeria monocytogenes entry into host cells; Metabolism of proteins; Myogenesis; Peptide hormone metabolism; Programmed Cell Death; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RNA Polymerase II Transcription; RUNX3 regulates WNT signaling; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; Signal Transduction; Signaling by CTNNB1 phospho-site mutants; Signaling by GSK3beta mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX3; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability"}
{"pert_id":"BRD-A93424738","pert_iname":"dexamethasone-acetate","canonical_smiles":"C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O","inchi_key":"AKUJBENLRBOFTD-HIBZCRSPSA-N","target":"NR3C1","MOA":"Corticosteroid agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"236702","chembl_id":"CHEMBL1530428","molregno":954312,"PubChem_ID":236702,"DrugBank_ID":"DB14649","pref_name":"DEXAMETHASONE ACETATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1973,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1979,"availability_type":0,"withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dexamethasone-acetate","mergeMOA":"Corticosteroid agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor agonist","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A15297126","pert_iname":"fluocinolone-acetonide","canonical_smiles":"CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C","inchi_key":"WJOHZNCJWYWUJD-UUTDCOIBSA-N","target":"NR3C1","MOA":"Corticosteroid agonist; Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"6215","chembl_id":"CHEMBL989","molregno":105252,"PubChem_ID":6215,"DrugBank_ID":"DB00591","pref_name":"FLUOCINOLONE ACETONIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1963,"oral":0,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"usan_stem":"-olone; -onide","usan_stem_definition":"steroids (not prednisolone derivatives); topical steroids (acetal derivatives)","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"fluocinolone-acetonide","mergeMOA":"Corticosteroid agonist; Glucocorticoid receptor agonist","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A77824596","pert_iname":"fluocinolone-acetonide","canonical_smiles":"CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","inchi_key":"FEBLZLNTKCEFIT-AHVBUMMWSA-N","target":"NR3C1","MOA":"Corticosteroid agonist; Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"6215","chembl_id":"CHEMBL989","molregno":105252,"PubChem_ID":6215,"DrugBank_ID":"DB00591","pref_name":"FLUOCINOLONE ACETONIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1963,"oral":0,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"usan_stem":"-olone; -onide","usan_stem_definition":"steroids (not prednisolone derivatives); topical steroids (acetal derivatives)","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"fluocinolone-acetonide","mergeMOA":"Corticosteroid agonist; Glucocorticoid receptor agonist","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A65767837","pert_iname":"hydrocortisone-acetate","canonical_smiles":"CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C","inchi_key":"ALEXXDVDDISNDU-KPYZGQEZSA-N","target":"NR3C1","MOA":"Corticosteroid agonist; Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"5744","chembl_id":"CHEMBL1091","molregno":150313,"PubChem_ID":5744,"DrugBank_ID":"DB14539","pref_name":"HYDROCORTISONE ACETATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1951,"oral":0,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-cort-","usan_stem_definition":"cortisone derivatives","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"hydrocortisone-acetate","mergeMOA":"Corticosteroid agonist; Glucocorticoid receptor agonist","mergeTargets":"NR3C1","Ntar":1,"isLAD":true,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A25143711","pert_iname":"hydrocortisone-valerate","canonical_smiles":"CCCCC(=O)O[C@@]1(CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C)C(=O)CO","inchi_key":"FZCHYNWYXKICIO-BXLKFAEVSA-N","target":"NR3C1","MOA":"Corticosteroid agonist; Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"45006145","NameAliasMer":"hydrocortisone-valerate","mergeMOA":"Corticosteroid agonist; Glucocorticoid receptor agonist","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K18673820","pert_iname":"folic-acid","canonical_smiles":"Nc1nc(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2[nH]1","inchi_key":"OVBPIULPVIDEAO-LBPRGKRZSA-N","target":"FOLR2","MOA":"Folate receptor ligand","is_touchstone":0,"pubchem_cid":"6037","NameAliasMer":"folic-acid","mergeMOA":"Folate receptor ligand","mergeTargets":"FOLR2","Ntar":1,"isLAD":true,"Target_pathway":"Metabolism; Metabolism of folate and pterines; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Post-translational modification: synthesis of GPI-anchored proteins; Post-translational protein modification"}
{"pert_id":"BRD-K80535353","pert_iname":"enoxolone","canonical_smiles":"C[C@]12CC[C@@](C)(C[C@@H]1C1=CC(=O)[C@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=O","inchi_key":"MPDGHEJMBKOTSU-AOLSMHRZSA-N","target":"HSD11B1","MOA":"Gap junction modulator","NameAliasMer":"enoxolone","mergeMOA":"Gap junction modulator","mergeTargets":"HSD11B1","Ntar":1,"isLAD":false,"Target_pathway":"Glucocorticoid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids"}
{"pert_id":"BRD-K31385749","pert_iname":"ivabradine","canonical_smiles":"COc1cc2C[C@@H](CN(C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC","inchi_key":"ACRHBAYQBXXRTO-NRFANRHFSA-N","target":"HCN4; HCN1; HCN3","MOA":"HCN channel antagonist; Sodium channel blocker; Potassium channel blocker","NameAliasMer":"ivabradine","mergeMOA":"HCN channel antagonist; Sodium channel blocker; Potassium channel blocker","t_gn_sym":"HCN2","mergeTargets":"HCN4; HCN1; HCN3; HCN2","Ntar":4,"isLAD":true,"Target_pathway":"HCN channels; Neuronal System; Potassium Channels"}
{"pert_id":"BRD-K84986517","pert_iname":"darunavir","canonical_smiles":"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1","inchi_key":"CJBJHOAVZSMMDJ-HEXNFIEUSA-N","target":"CYP3A4","MOA":"HIV protease inhibitor","NameAliasMer":"darunavir","mergeMOA":"HIV protease inhibitor","mergeTargets":"CYP3A4","Ntar":1,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytochrome P450 - arranged by substrate type; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Xenobiotics"}
{"pert_id":"BRD-K40758068","pert_iname":"efavirenz","canonical_smiles":"FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1","inchi_key":"XPOQHMRABVBWPR-ZDUSSCGKSA-N","target":"CYP1A2; CYP2B6; CYP2C19; CYP2C9; CYP2D6; CYP3A4","MOA":"HIV protease inhibitor","is_touchstone":1,"pubchem_cid":"64139","chembl_id":"CHEMBL223228","molregno":374719,"PubChem_ID":64139,"DrugBank_ID":"DB00625","pref_name":"EFAVIRENZ","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1998,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-vir-; ef-","usan_stem_definition":"antivirals: non-nucleoside reverse transcriptase inhibitors; benzoxazinone derivatives; Fc fusion protein","withdrawn_flag":0,"mechanism_of_action":"Human immunodeficiency virus type 1 reverse transcriptase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"efavirenz","MOAclue":"HIV protease inhibitor","mergeMOA":"HIV protease inhibitor; Human immunodeficiency virus type 1 reverse transcriptase inhibitor","t_gn_sym":"CYP2B6; CYP2C8; CYP3A4; CYP3A5","mergeTargets":"CYP1A2; CYP2B6; CYP2C19; CYP2C9; CYP2D6; CYP3A4; CYP2C8; CYP3A5","Ntar":8,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Fatty acids; Metabolism; Metabolism of lipids; Methylation; Miscellaneous substrates; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K33226500","pert_iname":"indinavir","canonical_smiles":"CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12","inchi_key":"CBVCZFGXHXORBI-PXQQMZJSSA-N","target":"CYP3A7; CYP3A4; CYP3A5","MOA":"HIV protease inhibitor","is_touchstone":1,"pubchem_cid":"5462355","chembl_id":"CHEMBL1735","molregno":563318,"PubChem_ID":5462355,"pref_name":"INDINAVIR SULFATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1995,"availability_type":1,"usan_stem":"-vir","usan_stem_definition":"antivirals: HIV protease inhibitors (saquinavir type)","indication_class":"Antiviral","withdrawn_flag":0,"mechanism_of_action":"Human immunodeficiency virus type 1 protease inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"indinavir","MOAclue":"HIV protease inhibitor","mergeMOA":"HIV protease inhibitor; Human immunodeficiency virus type 1 protease inhibitor","t_gn_sym":"CYP3A5","mergeTargets":"CYP3A7; CYP3A4; CYP3A5","Ntar":3,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytochrome P450 - arranged by substrate type; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Xenobiotics"}
{"pert_id":"BRD-K60460488","pert_iname":"nelfinavir","canonical_smiles":"Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)NC(C)(C)C","inchi_key":"QAGYKUNXZHXKMR-BBDMRMKHSA-N","target":"CYP1A2; CYP3A7; CYP2B6; CYP2C19; CYP2C9; CYP2D6; CYP3A4","MOA":"HIV protease inhibitor","is_touchstone":1,"pubchem_cid":"73707414","NameAliasMer":"nelfinavir","MOAclue":"HIV protease inhibitor","mergeMOA":"HIV protease inhibitor","t_gn_sym":"CYP3A5; CYP3A7","mergeTargets":"CYP1A2; CYP3A7; CYP2B6; CYP2C19; CYP2C9; CYP2D6; CYP3A4; CYP3A5","Ntar":8,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Fatty acids; Metabolism; Metabolism of lipids; Methylation; Miscellaneous substrates; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K74117820","pert_iname":"nelfinavir","canonical_smiles":"Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C","inchi_key":"QAGYKUNXZHXKMR-HKWSIXNMSA-N","target":"CYP1A2; CYP3A7; CYP2B6; CYP2C19; CYP2C9; CYP2D6; CYP3A4","MOA":"HIV protease inhibitor","is_touchstone":1,"pubchem_cid":"73707414","NameAliasMer":"nelfinavir","MOAclue":"HIV protease inhibitor","mergeMOA":"HIV protease inhibitor","t_gn_sym":"CYP3A5; CYP3A7","mergeTargets":"CYP1A2; CYP3A7; CYP2B6; CYP2C19; CYP2C9; CYP2D6; CYP3A4; CYP3A5","Ntar":8,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Fatty acids; Metabolism; Metabolism of lipids; Methylation; Miscellaneous substrates; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K51485625","pert_iname":"ritonavir","canonical_smiles":"CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1","inchi_key":"NCDNCNXCDXHOMX-XGKFQTDJSA-N","target":"CYP1A2; CYP3A7; CYP2B6; CYP2C19; CYP2C8; CYP2C9; CYP2D6; CYP2E1; CYP3A4; CYP3A5","MOA":"HIV protease inhibitor","is_touchstone":0,"pubchem_cid":"5076","NameAliasMer":"ritonavir","MOAclue":"HIV protease inhibitor","mergeMOA":"HIV protease inhibitor","t_gn_sym":"CYP1A2; CYP2B6; CYP3A4; CYP3A5; CYP3A7; NR1I2","mergeTargets":"CYP1A2; CYP3A7; CYP2B6; CYP2C19; CYP2C8; CYP2C9; CYP2D6; CYP2E1; CYP3A4; CYP3A5; NR1I2","Ntar":11,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Fatty acids; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Methylation; Miscellaneous substrates; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-A03323675","pert_iname":"ritonavir","canonical_smiles":"CC(C)C(NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NC(CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1","inchi_key":"NCDNCNXCDXHOMX-UHFFFAOYSA-N","target":"CYP1A2; CYP3A7; CYP2B6; CYP2C19; CYP2C8; CYP2C9; CYP2D6; CYP2E1; CYP3A4; CYP3A5","MOA":"HIV protease inhibitor","is_touchstone":0,"pubchem_cid":"5076","NameAliasMer":"ritonavir","MOAclue":"HIV protease inhibitor","mergeMOA":"HIV protease inhibitor","t_gn_sym":"CYP1A2; CYP2B6; CYP3A4; CYP3A5; CYP3A7; NR1I2","mergeTargets":"CYP1A2; CYP3A7; CYP2B6; CYP2C19; CYP2C8; CYP2C9; CYP2D6; CYP2E1; CYP3A4; CYP3A5; NR1I2","Ntar":11,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Fatty acids; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Methylation; Miscellaneous substrates; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-A25004090","pert_iname":"erastin","canonical_smiles":"CCOc1ccccc1-n1c(=O)c2ccccc2nc1C(C)N1CCN(CC1)C(=O)COc1ccc(Cl)cc1","inchi_key":"BKQFRNYHFIQEKN-UHFFFAOYSA-N","target":"VDAC2","MOA":"Ion channel antagonist","is_touchstone":1,"pubchem_cid":"11214940","chembl_id":"CHEMBL401989","molregno":425992,"PubChem_ID":11214940,"pref_name":"ERASTIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"erastin","MOAclue":"Ion channel antagonist","mergeMOA":"Ion channel antagonist","t_gn_sym":"VDAC2","mergeTargets":"VDAC2","Ntar":1,"isLAD":false,"Target_pathway":"Deubiquitination; Metabolism of proteins; Mitochondrial calcium ion transport; Post-translational protein modification; Transport of small molecules; Ub-specific processing proteases"}
{"pert_id":"BRD-K14796088","pert_iname":"berberine","canonical_smiles":"COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC","inchi_key":"YBHILYKTIRIUTE-UHFFFAOYSA-N","target":"LDLR","MOA":"LDL receptor activator","NameAliasMer":"berberine","mergeMOA":"LDL receptor activator","t_gn_sym":"BIRC5; PLA2G1B","mergeTargets":"LDLR; BIRC5; PLA2G1B","Ntar":3,"isLAD":true,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Chylomicron clearance; Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; EML4 and NUDC in mitotic spindle formation; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Immune System; Interleukin-4 and Interleukin-13 signaling; LDL clearance; M Phase; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Neddylation; Phospholipid metabolism; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Resolution of Sister Chromatid Cohesion; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Sensory Perception; Separation of Sister Chromatids; Signal Transduction; Signaling by Interleukins; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of PA; TP53 Regulates Transcription of Cell Death Genes; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; Transcriptional Regulation by TP53; Transport of small molecules; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-K59013864","pert_iname":"AM-24","canonical_smiles":"Oc1c(I)cc(I)cc1I","inchi_key":"VAPDZNUFNKUROY-UHFFFAOYSA-N","target":"ALOX5","MOA":"Lipoxygenase inhibitor","NameAliasMer":"AM-24","mergeMOA":"Lipoxygenase inhibitor","mergeTargets":"ALOX5","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Neutrophil degranulation; Signaling by Interleukins; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX)"}
{"pert_id":"BRD-A54632525","pert_iname":"BRD-A54632525","canonical_smiles":"CC(=O)NC(c1cccs1)c1cc(Br)c2cccnc2c1O","inchi_key":"FREDZQWTOHKXRX-UHFFFAOYSA-N","target":"ALOX12","MOA":"Lipoxygenase inhibitor","is_touchstone":0,"pubchem_cid":"44460175","chembl_id":"CHEMBL1573436","molregno":997320,"PubChem_ID":44460175,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-A54632525","mergeMOA":"Lipoxygenase inhibitor","mergeTargets":"ALOX12","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-6 SPMs; Biosynthesis of specialized proresolving mediators (SPMs); Fatty acid metabolism; Metabolism; Metabolism of lipids; Synthesis of 12-eicosatetraenoic acid derivatives; Synthesis of Hepoxilins (HX) and Trioxilins (TrX); Synthesis of Lipoxins (LX)"}
{"pert_id":"BRD-K20168484","pert_iname":"BRD-K20168484","canonical_smiles":"CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c2c1","inchi_key":"QAOAOVKBIIKRNL-UHFFFAOYSA-N","target":"ALOX5AP","MOA":"Lipoxygenase inhibitor","is_touchstone":0,"pubchem_cid":"3651377","chembl_id":"CHEMBL29097","molregno":41530,"PubChem_ID":3651377,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K20168484","mergeMOA":"Lipoxygenase inhibitor","mergeTargets":"ALOX5AP","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of specialized proresolving mediators (SPMs); Fatty acid metabolism; Metabolism; Metabolism of lipids; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX)"}
{"pert_id":"BRD-A55946879","pert_iname":"BW-B70C","canonical_smiles":"CC(C=Cc1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O","inchi_key":"UAIYNMRLUHHRMF-AATRIKPKSA-N","target":"ALOX5","MOA":"Lipoxygenase inhibitor","is_touchstone":1,"pubchem_cid":"5353454","chembl_id":"CHEMBL86676","molregno":138873,"PubChem_ID":5353454,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BW-B70C","MOAclue":"Lipoxygenase inhibitor","mergeMOA":"Lipoxygenase inhibitor","t_gn_sym":"ALOX5","mergeTargets":"ALOX5","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Neutrophil degranulation; Signaling by Interleukins; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX)"}
{"pert_id":"BRD-A68891053","pert_iname":"BW-B70C","canonical_smiles":"CC(C=Cc1cccc(Oc2ccc(F)cc2)c1)N(O)C(=O)N","inchi_key":"UAIYNMRLUHHRMF-UHFFFAOYSA-N","target":"ALOX5","MOA":"Lipoxygenase inhibitor","is_touchstone":1,"pubchem_cid":"5353454","chembl_id":"CHEMBL86676","molregno":138873,"PubChem_ID":5353454,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BW-B70C","MOAclue":"Lipoxygenase inhibitor","mergeMOA":"Lipoxygenase inhibitor","t_gn_sym":"ALOX5","mergeTargets":"ALOX5","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Neutrophil degranulation; Signaling by Interleukins; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX)"}
{"pert_id":"BRD-K09900591","pert_iname":"caffeic-acid","canonical_smiles":"OC(=O)C=Cc1ccc(O)c(O)c1","inchi_key":"QAIPRVGONGVQAS-DUXPYHPUSA-N","target":"ALOX5","MOA":"Lipoxygenase inhibitor; NFKB pathway inhibitor; HIV integrase inhibitor; PPAR receptor modulator; TNF production inhibitor; Nitric oxide production inhibitor; Tumor necrosis factor production inhibitor","is_touchstone":0,"pubchem_cid":"689043","chembl_id":"CHEMBL145","molregno":37812,"PubChem_ID":689043,"DrugBank_ID":"DB01880","pref_name":"CAFFEIC ACID","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"caffeic-acid","MOAclue":"Lipoxygenase inhibitor; HIV integrase inhibitor; NFkB pathway inhibitor; Nitric oxide production inhibitor; PPAR receptor modulator; TNF production inhibitor; Tumor necrosis factor production inhibitor","mergeMOA":"Lipoxygenase inhibitor; NFKB pathway inhibitor; HIV integrase inhibitor; PPAR receptor modulator; TNF production inhibitor; Nitric oxide production inhibitor; Tumor necrosis factor production inhibitor; NFkB pathway inhibitor","t_gn_sym":"ALOX5; MIF; RELA; TNF","mergeTargets":"ALOX5; MIF; RELA; TNF","Ntar":4,"isLAD":true,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cell surface interactions at the vascular wall; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Metabolism; Metabolism of lipids; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; Regulation of TNFR1 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K84709232","pert_iname":"caffeic-acid","canonical_smiles":"Oc1ccc(C=CC(=O)OCCc2ccccc2)cc1O","inchi_key":"SWUARLUWKZWEBQ-UHFFFAOYSA-N","target":"ALOX5","MOA":"Lipoxygenase inhibitor; NFKB pathway inhibitor; HIV integrase inhibitor; PPAR receptor modulator; TNF production inhibitor; Nitric oxide production inhibitor; Tumor necrosis factor production inhibitor","is_touchstone":0,"pubchem_cid":"689043","chembl_id":"CHEMBL145","molregno":37812,"PubChem_ID":689043,"DrugBank_ID":"DB01880","pref_name":"CAFFEIC ACID","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"caffeic-acid","MOAclue":"Lipoxygenase inhibitor; HIV integrase inhibitor; NFkB pathway inhibitor; Nitric oxide production inhibitor; PPAR receptor modulator; TNF production inhibitor; Tumor necrosis factor production inhibitor","mergeMOA":"Lipoxygenase inhibitor; NFKB pathway inhibitor; HIV integrase inhibitor; PPAR receptor modulator; TNF production inhibitor; Nitric oxide production inhibitor; Tumor necrosis factor production inhibitor; NFkB pathway inhibitor","t_gn_sym":"ALOX5; MIF; RELA; TNF","mergeTargets":"ALOX5; MIF; RELA; TNF","Ntar":4,"isLAD":true,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cell surface interactions at the vascular wall; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Metabolism; Metabolism of lipids; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; Regulation of TNFR1 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K07572174","pert_iname":"curcumin","canonical_smiles":"COc1cc(ccc1O)C=CC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1","inchi_key":"VFLDPWHFBUODDF-FCXRPNKRSA-N","target":"PTGS1; PTGS2","MOA":"Lipoxygenase inhibitor; NFKB pathway inhibitor; Cyclooxygenase inhibitor; Histone acetyltransferase inhibitor","is_touchstone":0,"pubchem_cid":"5281767","chembl_id":"CHEMBL116438","molregno":190171,"PubChem_ID":5281767,"pref_name":"CURCUMIN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"curcumin","MOAclue":"Cyclooxygenase inhibitor; Histone acetyltransferase inhibitor; Lipoxygenase inhibitor; NFkB pathway inhibitor","mergeMOA":"Lipoxygenase inhibitor; NFKB pathway inhibitor; Cyclooxygenase inhibitor; Histone acetyltransferase inhibitor; NFkB pathway inhibitor","t_gn_sym":"ABCC5; APP; CA1; CA12; CA14; CA4; CA6; CA9; CBR1; CCND1; CYP3A4; DNMT1; DNMT3B; EP300; G6PC; MAPT; MMP13; MMP9; NOS2; PPARG; VDR","mergeTargets":"PTGS1; PTGS2; ABCC5; APP; CA1; CA12; CA14; CA4; CA6; CA9; CBR1; CCND1; CYP3A4; DNMT1; DNMT3B; EP300; G6PC; MAPT; MMP13; MMP9; NOS2; PPARG; VDR","Ntar":23,"isLAD":true,"Target_pathway":"ABC-family proteins mediated transport; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of AMPK downstream of NMDARs; Activation of HOX genes during differentiation; Activation of Matrix Metalloproteinases; Activation of NMDA receptors and postsynaptic events; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of the TFAP2 (AP-2) family of transcription factors; Advanced glycosylation endproduct receptor signaling; Aflatoxin activation and detoxification; Amyloid fiber formation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Arachidonic acid metabolism; Assembly of collagen fibrils and other multimeric structures; Attenuation phase; Axon guidance; B-WICH complex positively regulates rRNA expression; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; COX reactions; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Collagen degradation; Collagen formation; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Repair; DNA methylation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Defective pyroptosis; Degradation of the extracellular matrix; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Dual incision in TC-NER; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ESR-mediated signaling; Epigenetic regulation of gene expression; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Formation of TC-NER Pre-Incision Complex; Formation of the beta-catenin:TCF transactivating complex; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; G1 Phase; G1/S Transition; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Glycosaminoglycan metabolism; HATs acetylate histones; HSF1-dependent transactivation; Heme signaling; Hemostasis; Hyaluronan biosynthesis and export; Hyaluronan metabolism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inflammasomes; Inhibition of nitric oxide production; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Lysosome Vesicle Biogenesis; MECP2 regulates transcription factors; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metalloprotease DUBs; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-stimulated transcription; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH2 intracellular domain regulates transcription; NOTCH3 Intracellular Domain Regulates Transcription; NOTCH4 Intracellular Domain Regulates Transcription; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; Neurodegenerative Diseases; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nitric oxide stimulates guanylate cyclase; NoRC negatively regulates rRNA expression; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nucleotide Excision Repair; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; O2/CO2 exchange in erythrocytes; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PPARA activates gene expression; PRC2 methylates histones and DNA; PTEN Regulation; PTK6 Regulates Cell Cycle; Peptide ligand-binding receptors; Peroxisomal protein import; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Polo-like kinase mediated events; Positive epigenetic regulation of rRNA expression; Post NMDA receptor activation events; Post-translational protein modification; Post-translational protein phosphorylation; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Programmed Cell Death; Protein localization; RMTs methylate histone arginines; RNA Polymerase II Transcription; RORA activates gene expression; ROS and RNS production in phagocytes; RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates genes involved in cell migration; RUNX3 regulates NOTCH signaling; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Regulation of FOXO transcriptional activity by acetylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PTEN gene transcription; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Methylation; Regulation of beta-cell development; Regulation of gene expression by Hypoxia-inducible Factor; Regulation of gene expression in late stage (branching morphogenesis) pancreatic bud precursor cells; Regulation of lipid metabolism by PPARalpha; Response of Mtb to phagocytosis; Response to elevated platelet cytosolic Ca2+; Reversible hydration of carbon dioxide; S Phase; SCF(Skp2)-mediated degradation of p27/p21; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Signal Transduction; Signaling by ALK; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH2; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by WNT; Suppression of phagosomal maturation; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of small molecules; Ubiquitin-dependent degradation of Cyclin D; Vesicle-mediated transport; Vitamin D (calciferol) metabolism; Xenobiotics; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K74148702","pert_iname":"curcumin","canonical_smiles":"COc1ccc(/C=C/C(=O)CC(=O)C=Cc2cccc(O)c2OC)cc1O","inchi_key":"VZMSCIKIANDZNI-OAMUUVBCSA-N","target":"PTGS1; PTGS2","MOA":"Lipoxygenase inhibitor; NFKB pathway inhibitor; Cyclooxygenase inhibitor; Histone acetyltransferase inhibitor","is_touchstone":0,"pubchem_cid":"5281767","chembl_id":"CHEMBL116438","molregno":190171,"PubChem_ID":5281767,"pref_name":"CURCUMIN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"curcumin","MOAclue":"Cyclooxygenase inhibitor; Histone acetyltransferase inhibitor; Lipoxygenase inhibitor; NFkB pathway inhibitor","mergeMOA":"Lipoxygenase inhibitor; NFKB pathway inhibitor; Cyclooxygenase inhibitor; Histone acetyltransferase inhibitor; NFkB pathway inhibitor","t_gn_sym":"ABCC5; APP; CA1; CA12; CA14; CA4; CA6; CA9; CBR1; CCND1; CYP3A4; DNMT1; DNMT3B; EP300; G6PC; MAPT; MMP13; MMP9; NOS2; PPARG; VDR","mergeTargets":"PTGS1; PTGS2; ABCC5; APP; CA1; CA12; CA14; CA4; CA6; CA9; CBR1; CCND1; CYP3A4; DNMT1; DNMT3B; EP300; G6PC; MAPT; MMP13; MMP9; NOS2; PPARG; VDR","Ntar":23,"isLAD":true,"Target_pathway":"ABC-family proteins mediated transport; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of AMPK downstream of NMDARs; Activation of HOX genes during differentiation; Activation of Matrix Metalloproteinases; Activation of NMDA receptors and postsynaptic events; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of the TFAP2 (AP-2) family of transcription factors; Advanced glycosylation endproduct receptor signaling; Aflatoxin activation and detoxification; Amyloid fiber formation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Arachidonic acid metabolism; Assembly of collagen fibrils and other multimeric structures; Attenuation phase; Axon guidance; B-WICH complex positively regulates rRNA expression; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; COX reactions; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Collagen degradation; Collagen formation; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Repair; DNA methylation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Defective pyroptosis; Degradation of the extracellular matrix; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Dual incision in TC-NER; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ESR-mediated signaling; Epigenetic regulation of gene expression; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Formation of TC-NER Pre-Incision Complex; Formation of the beta-catenin:TCF transactivating complex; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; G1 Phase; G1/S Transition; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Glycosaminoglycan metabolism; HATs acetylate histones; HSF1-dependent transactivation; Heme signaling; Hemostasis; Hyaluronan biosynthesis and export; Hyaluronan metabolism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inflammasomes; Inhibition of nitric oxide production; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Lysosome Vesicle Biogenesis; MECP2 regulates transcription factors; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metalloprotease DUBs; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-stimulated transcription; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH2 intracellular domain regulates transcription; NOTCH3 Intracellular Domain Regulates Transcription; NOTCH4 Intracellular Domain Regulates Transcription; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; Neurodegenerative Diseases; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nitric oxide stimulates guanylate cyclase; NoRC negatively regulates rRNA expression; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nucleotide Excision Repair; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; O2/CO2 exchange in erythrocytes; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PPARA activates gene expression; PRC2 methylates histones and DNA; PTEN Regulation; PTK6 Regulates Cell Cycle; Peptide ligand-binding receptors; Peroxisomal protein import; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Polo-like kinase mediated events; Positive epigenetic regulation of rRNA expression; Post NMDA receptor activation events; Post-translational protein modification; Post-translational protein phosphorylation; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Programmed Cell Death; Protein localization; RMTs methylate histone arginines; RNA Polymerase II Transcription; RORA activates gene expression; ROS and RNS production in phagocytes; RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates genes involved in cell migration; RUNX3 regulates NOTCH signaling; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Regulation of FOXO transcriptional activity by acetylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PTEN gene transcription; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Methylation; Regulation of beta-cell development; Regulation of gene expression by Hypoxia-inducible Factor; Regulation of gene expression in late stage (branching morphogenesis) pancreatic bud precursor cells; Regulation of lipid metabolism by PPARalpha; Response of Mtb to phagocytosis; Response to elevated platelet cytosolic Ca2+; Reversible hydration of carbon dioxide; S Phase; SCF(Skp2)-mediated degradation of p27/p21; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Signal Transduction; Signaling by ALK; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH2; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by WNT; Suppression of phagosomal maturation; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of small molecules; Ubiquitin-dependent degradation of Cyclin D; Vesicle-mediated transport; Vitamin D (calciferol) metabolism; Xenobiotics; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K69690935","pert_iname":"curcumin","canonical_smiles":"COc1ccc(C=CC(=O)CC(=O)C=Cc2cccc(O)c2OC)cc1O","inchi_key":"VZMSCIKIANDZNI-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Lipoxygenase inhibitor; NFKB pathway inhibitor; Cyclooxygenase inhibitor; Histone acetyltransferase inhibitor","is_touchstone":0,"pubchem_cid":"5281767","chembl_id":"CHEMBL116438","molregno":190171,"PubChem_ID":5281767,"pref_name":"CURCUMIN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"curcumin","MOAclue":"Cyclooxygenase inhibitor; Histone acetyltransferase inhibitor; Lipoxygenase inhibitor; NFkB pathway inhibitor","mergeMOA":"Lipoxygenase inhibitor; NFKB pathway inhibitor; Cyclooxygenase inhibitor; Histone acetyltransferase inhibitor; NFkB pathway inhibitor","t_gn_sym":"ABCC5; APP; CA1; CA12; CA14; CA4; CA6; CA9; CBR1; CCND1; CYP3A4; DNMT1; DNMT3B; EP300; G6PC; MAPT; MMP13; MMP9; NOS2; PPARG; VDR","mergeTargets":"PTGS1; PTGS2; ABCC5; APP; CA1; CA12; CA14; CA4; CA6; CA9; CBR1; CCND1; CYP3A4; DNMT1; DNMT3B; EP300; G6PC; MAPT; MMP13; MMP9; NOS2; PPARG; VDR","Ntar":23,"isLAD":true,"Target_pathway":"ABC-family proteins mediated transport; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of AMPK downstream of NMDARs; Activation of HOX genes during differentiation; Activation of Matrix Metalloproteinases; Activation of NMDA receptors and postsynaptic events; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of the TFAP2 (AP-2) family of transcription factors; Advanced glycosylation endproduct receptor signaling; Aflatoxin activation and detoxification; Amyloid fiber formation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Arachidonic acid metabolism; Assembly of collagen fibrils and other multimeric structures; Attenuation phase; Axon guidance; B-WICH complex positively regulates rRNA expression; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; COX reactions; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Collagen degradation; Collagen formation; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Repair; DNA methylation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Defective pyroptosis; Degradation of the extracellular matrix; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Dual incision in TC-NER; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ESR-mediated signaling; Epigenetic regulation of gene expression; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Formation of TC-NER Pre-Incision Complex; Formation of the beta-catenin:TCF transactivating complex; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; G1 Phase; G1/S Transition; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Glycosaminoglycan metabolism; HATs acetylate histones; HSF1-dependent transactivation; Heme signaling; Hemostasis; Hyaluronan biosynthesis and export; Hyaluronan metabolism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inflammasomes; Inhibition of nitric oxide production; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Lysosome Vesicle Biogenesis; MECP2 regulates transcription factors; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metalloprotease DUBs; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-stimulated transcription; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH2 intracellular domain regulates transcription; NOTCH3 Intracellular Domain Regulates Transcription; NOTCH4 Intracellular Domain Regulates Transcription; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative epigenetic regulation of rRNA expression; Nervous system development; Neurodegenerative Diseases; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nitric oxide stimulates guanylate cyclase; NoRC negatively regulates rRNA expression; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nucleotide Excision Repair; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; O2/CO2 exchange in erythrocytes; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PPARA activates gene expression; PRC2 methylates histones and DNA; PTEN Regulation; PTK6 Regulates Cell Cycle; Peptide ligand-binding receptors; Peroxisomal protein import; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Polo-like kinase mediated events; Positive epigenetic regulation of rRNA expression; Post NMDA receptor activation events; Post-translational protein modification; Post-translational protein phosphorylation; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Programmed Cell Death; Protein localization; RMTs methylate histone arginines; RNA Polymerase II Transcription; RORA activates gene expression; ROS and RNS production in phagocytes; RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX2 regulates genes involved in cell migration; RUNX3 regulates NOTCH signaling; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Regulation of FOXO transcriptional activity by acetylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PTEN gene transcription; Regulation of RUNX1 Expression and Activity; Regulation of RUNX3 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Methylation; Regulation of beta-cell development; Regulation of gene expression by Hypoxia-inducible Factor; Regulation of gene expression in late stage (branching morphogenesis) pancreatic bud precursor cells; Regulation of lipid metabolism by PPARalpha; Response of Mtb to phagocytosis; Response to elevated platelet cytosolic Ca2+; Reversible hydration of carbon dioxide; S Phase; SCF(Skp2)-mediated degradation of p27/p21; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Signal Transduction; Signaling by ALK; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH2; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by WNT; Suppression of phagosomal maturation; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of small molecules; Ubiquitin-dependent degradation of Cyclin D; Vesicle-mediated transport; Vitamin D (calciferol) metabolism; Xenobiotics; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K45542189","pert_iname":"diethylcarbamazine","canonical_smiles":"CCN(CC)C(=O)N1CCN(C)CC1","inchi_key":"RCKMWOKWVGPNJF-UHFFFAOYSA-N","target":"ALOX5","MOA":"Lipoxygenase inhibitor","is_touchstone":1,"pubchem_cid":"3052","chembl_id":"CHEMBL684","molregno":29569,"PubChem_ID":3052,"DrugBank_ID":"DB00711","pref_name":"DIETHYLCARBAMAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1950,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Anthelmintic","withdrawn_flag":0,"NameAliasMer":"diethylcarbamazine","MOAclue":"Lipoxygenase inhibitor","mergeMOA":"Lipoxygenase inhibitor","t_gn_sym":"ALOX5","mergeTargets":"ALOX5","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Neutrophil degranulation; Signaling by Interleukins; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX)"}
{"pert_id":"BRD-K06080977","pert_iname":"eicosatetraynoic-acid","canonical_smiles":"CCCCCC#CCC#CCC#CCC#CCCCC(=O)O","inchi_key":"MGLDCXPLYOWQRP-UHFFFAOYSA-N","target":"ALOX12; PPARA; PPARG; PTGS1","MOA":"Lipoxygenase inhibitor; Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"1780","chembl_id":"CHEMBL458328","molregno":505123,"PubChem_ID":1780,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"eicosatetraynoic-acid","MOAclue":"Cyclooxygenase inhibitor; Lipoxygenase inhibitor","mergeMOA":"Lipoxygenase inhibitor; Cyclooxygenase inhibitor","t_gn_sym":"ALOX12; PPARA; PPARG","mergeTargets":"ALOX12; PPARA; PPARG; PTGS1","Ntar":4,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-6 SPMs; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytoprotection by HMOX1; Developmental Biology; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of PTEN gene transcription; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Synthesis of 12-eicosatetraenoic acid derivatives; Synthesis of Hepoxilins (HX) and Trioxilins (TrX); Synthesis of Lipoxins (LX); Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-A80775386","pert_iname":"hyperforin","canonical_smiles":"CC(C)C(=O)[C@@]12C(=O)C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O","inchi_key":"GQRREYKSPJMLAW-KZFONMTISA-N","target":"ALOX5; PTGS1; NR1I2","MOA":"Lipoxygenase inhibitor; Cyclooxygenase inhibitor; Dopamine uptake inhibitor; Serotonin reuptake inhibitor; Interleukin receptor antagonist","is_touchstone":1,"pubchem_cid":"51348735","NameAliasMer":"hyperforin","MOAclue":"Cyclooxygenase inhibitor; Dopamine uptake inhibitor; Interleukin receptor antagonist; Lipoxygenase inhibitor; Serotonin reuptake inhibitor","mergeMOA":"Lipoxygenase inhibitor; Cyclooxygenase inhibitor; Dopamine uptake inhibitor; Serotonin reuptake inhibitor; Interleukin receptor antagonist","t_gn_sym":"ALOX5; NR1I2; TRPC6","mergeTargets":"ALOX5; PTGS1; NR1I2; TRPC6","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Axon guidance; Biological oxidations; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Developmental Biology; Effects of PIP2 hydrolysis; Elevation of cytosolic Ca2+ levels; Fatty acid metabolism; G alpha (q) signalling events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; Metabolism; Metabolism of lipids; Metabolism of proteins; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet homeostasis; Post-translational protein modification; RNA Polymerase II Transcription; Role of second messengers in netrin-1 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Stimuli-sensing channels; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); Synthesis of Prostaglandins (PG) and Thromboxanes (TX); TRP channels; Transport of small molecules"}
{"pert_id":"BRD-A87130939","pert_iname":"masoprocol","canonical_smiles":"CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1","inchi_key":"HCZKYJDFEPMADG-UHFFFAOYSA-N","target":"ALOX5","MOA":"Lipoxygenase inhibitor","NameAliasMer":"masoprocol","mergeMOA":"Lipoxygenase inhibitor","t_gn_sym":"ALOX5; SHBG","mergeTargets":"ALOX5; SHBG","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Neutrophil degranulation; Signaling by Interleukins; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX)"}
{"pert_id":"BRD-K28849549","pert_iname":"mesalazine","canonical_smiles":"Nc1ccc(O)c(c1)C(O)=O","inchi_key":"KBOPZPXVLCULAV-UHFFFAOYSA-N","target":"ALOX5; PPARG; PTGS1; PTGS2","MOA":"Lipoxygenase inhibitor; Cyclooxygenase inhibitor; Prostanoid receptor antagonist","is_touchstone":1,"pubchem_cid":"4075","chembl_id":"CHEMBL704","molregno":33202,"PubChem_ID":4075,"DrugBank_ID":"DB00244","pref_name":"MESALAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1987,"oral":1,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1986,"availability_type":1,"usan_stem":"-sal-","usan_stem_definition":"anti-inflammatory agents (salicylic acid derivatives)","indication_class":"Anti-Inflammatory","withdrawn_flag":0,"mechanism_of_action":"Arachidonate 5-lipoxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"mesalazine","MOAclue":"Cyclooxygenase inhibitor; Lipoxygenase inhibitor; Prostanoid receptor antagonist","mergeMOA":"Lipoxygenase inhibitor; Cyclooxygenase inhibitor; Prostanoid receptor antagonist; Arachidonate 5-lipoxygenase inhibitor","t_gn_sym":"ALOX5; CHUK; CTNNB1; IKBKB; MPO; NAT1; PPARG; TPMT","mergeTargets":"ALOX5; PPARG; PTGS1; PTGS2; CHUK; CTNNB1; IKBKB; MPO; NAT1; TPMT","Ntar":10,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Acetylation; Activation of NF-kappaB in B cells; Adaptive Immune System; Adherens junctions interactions; Antigen processing-Cross presentation; Apoptosis; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Arachidonic acid metabolism; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Binding of TCF/LEF:CTNNB1 to target gene promoters; Biological oxidations; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; COX reactions; Ca2+ pathway; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Class I MHC mediated antigen processing & presentation; Constitutive Signaling by AKT1 E17K in Cancer; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Defective TPMT causes TPMT deficiency; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; Events associated with phagocytolytic activity of PMN cells; FCERI mediated NF-kB activation; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Formation of the beta-catenin:TCF transactivating complex; Gene expression (Transcription); Generic Transcription Pathway; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Incretin synthesis, secretion, and inactivation; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Listeria monocytogenes entry into host cells; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MECP2 regulates transcription factors; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Methylation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NIK-->noncanonical NF-kB signaling; NOD1/2 Signaling Pathway; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Receptor transcription pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Peptide hormone metabolism; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; Programmed Cell Death; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; RUNX3 regulates WNT signaling; Regulation of PTEN gene transcription; Regulation of TNFR1 signaling; Regulation of lipid metabolism by PPARalpha; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by CTNNB1 phospho-site mutants; Signaling by GSK3beta mutants; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by the B Cell Receptor (BCR); Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); T41 mutants of beta-catenin aren't phosphorylated; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A68281735","pert_iname":"REV-5901","canonical_smiles":"CCCCCC(O)c1cccc(OCc2ccc3ccccc3n2)c1","inchi_key":"JRLOEMCOOZSCQP-UHFFFAOYSA-N","target":"ALOX5","MOA":"Lipoxygenase inhibitor; Leukotriene receptor antagonist","is_touchstone":1,"pubchem_cid":"5059","chembl_id":"CHEMBL8747","molregno":3986,"PubChem_ID":5059,"pref_name":"REV-5901","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"REV-5901","MOAclue":"Leukotriene receptor antagonist; Lipoxygenase inhibitor","mergeMOA":"Lipoxygenase inhibitor; Leukotriene receptor antagonist","t_gn_sym":"ALOX5","mergeTargets":"ALOX5","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Neutrophil degranulation; Signaling by Interleukins; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX)"}
{"pert_id":"BRD-K48932581","pert_iname":"cetraxate","canonical_smiles":"NC[C@H]1CC[C@@H](CC1)C(=O)Oc2ccc(CCC(=O)O)cc2","inchi_key":"FHRSHSOEWXUORL-HDJSIYSDSA-N","target":"GAST","MOA":"Mucus protecting agent","is_touchstone":1,"pubchem_cid":"34001","NameAliasMer":"cetraxate","MOAclue":"Mucus protecting agent","mergeMOA":"Mucus protecting agent","t_gn_sym":"GAST","mergeTargets":"GAST","Ntar":1,"isLAD":false,"Target_pathway":"G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K01039503","pert_iname":"sofalcone","canonical_smiles":"CC(C)=CCOc1ccc(C=CC(=O)c2ccc(OCC=C(C)C)cc2OCC(O)=O)cc1","inchi_key":"GFWRVVCDTLRWPK-KPKJPENVSA-N","target":"CBR1","MOA":"Mucus protecting agent","NameAliasMer":"sofalcone","mergeMOA":"Mucus protecting agent","mergeTargets":"CBR1","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Fatty acid metabolism; Metabolism; Metabolism of lipids; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K48684885","pert_iname":"BAY-11-7085","canonical_smiles":"CC(C)(C)c1ccc(cc1)S(=O)(=O)C=CC#N","inchi_key":"VHKZGNPOHPFPER-ONNFQVAWSA-N","target":"NFKBIA","MOA":"NFKB pathway inhibitor","NameAliasMer":"BAY-11-7085","mergeMOA":"NFKB pathway inhibitor","mergeTargets":"NFKBIA","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Deubiquitination; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; IkBA variant leads to EDA-ID; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Post-translational protein modification; RIP-mediated NFkB activation via ZBP1; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Ub-specific processing proteases; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K36467523","pert_iname":"bindarit","canonical_smiles":"CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(O)=O","inchi_key":"MTHORRSSURHQPZ-UHFFFAOYSA-N","target":"CCL2; CCL7; CCL8","MOA":"NFKB pathway inhibitor","NameAliasMer":"bindarit","mergeMOA":"NFKB pathway inhibitor","mergeTargets":"CCL2; CCL7; CCL8","Ntar":3,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; GPCR ligand binding; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; PERK regulates gene expression; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Unfolded Protein Response (UPR)"}
{"pert_id":"BRD-K07403598","pert_iname":"CAY-10470","canonical_smiles":"Nc1ccc2NCN=C(NCCc3ccc(Oc4ccccc4)cc3)c2c1","inchi_key":"GGBVTWRQPMDRCK-UHFFFAOYSA-N","target":"NFKB1; TNF","MOA":"NFKB pathway inhibitor","is_touchstone":1,"pubchem_cid":"35026803","NameAliasMer":"CAY-10470","MOAclue":"NFkB pathway inhibitor","mergeMOA":"NFKB pathway inhibitor; NFkB pathway inhibitor","t_gn_sym":"NFKB1; TNF","mergeTargets":"NFKB1; TNF","Ntar":2,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; Regulation of TNFR1 signaling; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K63550407","pert_iname":"erythromycin","canonical_smiles":"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O","inchi_key":"ULGZDMOVFRHVEP-RWJQBGPGSA-N","target":"MLNR","MOA":"NFKB pathway inhibitor","is_touchstone":0,"pubchem_cid":"3256","NameAliasMer":"erythromycin","MOAclue":"NFkB pathway inhibitor","mergeMOA":"NFKB pathway inhibitor; NFkB pathway inhibitor","t_gn_sym":"ABCB1; ALB; CYP3A4; CYP51A1; KCNH2; MLNR; SLC47A1","mergeTargets":"MLNR; ABCB1; ALB; CYP3A4; CYP51A1; KCNH2; SLC47A1","Ntar":7,"isLAD":true,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cardiac conduction; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; HDL remodeling; Heme biosynthesis; Heme degradation; Hemostasis; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Muscle contraction; Nervous system development; Neuronal System; Peptide ligand-binding receptors; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Potassium Channels; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of cholesterol biosynthesis by SREBP (SREBF); Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Scavenging of heme from plasma; Signal Transduction; Signaling by GPCR; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vesicle-mediated transport; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-A44827100","pert_iname":"erythromycin","canonical_smiles":"CCOC(=O)CCC(=O)OC1C(CC(C)OC1OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)N(C)C","inchi_key":"NSYZCCDSJNWWJL-UHFFFAOYSA-N","target":"MLNR","MOA":"NFKB pathway inhibitor","is_touchstone":0,"pubchem_cid":"3256","NameAliasMer":"erythromycin","MOAclue":"NFkB pathway inhibitor","mergeMOA":"NFKB pathway inhibitor; NFkB pathway inhibitor","t_gn_sym":"ABCB1; ALB; CYP3A4; CYP51A1; KCNH2; MLNR; SLC47A1","mergeTargets":"MLNR; ABCB1; ALB; CYP3A4; CYP51A1; KCNH2; SLC47A1","Ntar":7,"isLAD":true,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cardiac conduction; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; HDL remodeling; Heme biosynthesis; Heme degradation; Hemostasis; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Muscle contraction; Nervous system development; Neuronal System; Peptide ligand-binding receptors; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Potassium Channels; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of cholesterol biosynthesis by SREBP (SREBF); Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Scavenging of heme from plasma; Signal Transduction; Signaling by GPCR; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vesicle-mediated transport; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K51677086","pert_iname":"erythromycin-ethylsuccinate","canonical_smiles":"CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C","inchi_key":"NSYZCCDSJNWWJL-YXOIYICCSA-N","target":"CYP3A4; CYP51A1; ALB; MLNR; KCNH2; ABCB1; SLC47A1","MOA":"NFKB pathway inhibitor; Motilin receptor agonist; Cytochrome P450 inhibitor; Protein synthesis inhibitor","is_touchstone":1,"pubchem_cid":"443953","chembl_id":"CHEMBL1200688","molregno":674639,"PubChem_ID":443953,"pref_name":"ERYTHROMYCIN ETHYLSUCCINATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1965,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-mycin","usan_stem_definition":"antibiotics (Streptomyces strains)","indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Bacterial 70S ribosome inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"erythromycin-ethylsuccinate","mergeMOA":"NFKB pathway inhibitor; Motilin receptor agonist; Cytochrome P450 inhibitor; Protein synthesis inhibitor; Bacterial 70S ribosome inhibitor","mergeTargets":"CYP3A4; CYP51A1; ALB; MLNR; KCNH2; ABCB1; SLC47A1","Ntar":7,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cardiac conduction; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; HDL remodeling; Heme biosynthesis; Heme degradation; Hemostasis; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Muscle contraction; Nervous system development; Neuronal System; Peptide ligand-binding receptors; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Potassium Channels; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of cholesterol biosynthesis by SREBP (SREBF); Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Scavenging of heme from plasma; Signal Transduction; Signaling by GPCR; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vesicle-mediated transport; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K15426076","pert_iname":"iguratimod","canonical_smiles":"CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1","inchi_key":"ANMATWQYLIFGOK-UHFFFAOYSA-N","target":"PTGS2","MOA":"NFKB pathway inhibitor; Cyclooxygenase inhibitor","NameAliasMer":"iguratimod","mergeMOA":"NFKB pathway inhibitor; Cyclooxygenase inhibitor","mergeTargets":"PTGS2","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K78599730","pert_iname":"manumycin-a","canonical_smiles":"CCCC[C@@H](C)/C=C(C)/C=C(C)/C(=O)NC1=C[C@@](O)(C=CC=CC=CC(=O)NC2C(=O)CCC2=O)[C@@H]3O[C@@H]3C1=O","inchi_key":"XIZGHTZLVCHYJN-MVTGTTCWSA-N","target":"FNTA; IKBKB","MOA":"NFKB pathway inhibitor; Farnesyltransferase inhibitor","is_touchstone":0,"pubchem_cid":"73707404","NameAliasMer":"manumycin-a","MOAclue":"Farnesyltransferase inhibitor; NFkB pathway inhibitor","mergeMOA":"NFKB pathway inhibitor; Farnesyltransferase inhibitor; NFkB pathway inhibitor","t_gn_sym":"FNTA; IKBKB","mergeTargets":"FNTA; IKBKB","Ntar":2,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; RIP-mediated NFkB activation via ZBP1; Regulation of TNFR1 signaling; Sensory Perception; Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The phototransduction cascade; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Visual phototransduction; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A77216878","pert_iname":"manumycin-a","canonical_smiles":"CCCC[C@@H](C)C=C(C)C=C(/C)C(=O)NC1=C[C@@](O)(C=CC=CC=CC(=O)NC2C(=O)CCC2=O)[C@@H]2OC2C1=O","inchi_key":"XIZGHTZLVCHYJN-YCWSEAROSA-N","target":"FNTA; IKBKB","MOA":"NFKB pathway inhibitor; Farnesyltransferase inhibitor","is_touchstone":0,"pubchem_cid":"73707404","NameAliasMer":"manumycin-a","MOAclue":"Farnesyltransferase inhibitor; NFkB pathway inhibitor","mergeMOA":"NFKB pathway inhibitor; Farnesyltransferase inhibitor; NFkB pathway inhibitor","t_gn_sym":"FNTA; IKBKB","mergeTargets":"FNTA; IKBKB","Ntar":2,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Antigen processing-Cross presentation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Death Receptor Signalling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IkBA variant leads to EDA-ID; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; RIP-mediated NFkB activation via ZBP1; Regulation of TNFR1 signaling; Sensory Perception; Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The phototransduction cascade; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Visual phototransduction; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K80970344","pert_iname":"pyrrolidine-dithiocarbamate","canonical_smiles":"SC(=S)N1CCCC1","inchi_key":"VSWDORGPIHIGNW-UHFFFAOYSA-N","target":"HSD11B1","MOA":"NFKB pathway inhibitor","is_touchstone":1,"pubchem_cid":"517348","NameAliasMer":"pyrrolidine-dithiocarbamate","MOAclue":"NFkB pathway inhibitor","mergeMOA":"NFKB pathway inhibitor; NFkB pathway inhibitor","t_gn_sym":"HSD11B1; RELA","mergeTargets":"HSD11B1; RELA","Ntar":2,"isLAD":true,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Leishmania infection; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K48892307","pert_iname":"sasapyrine","canonical_smiles":"OC(=O)c1ccccc1OC(=O)c1ccccc1O","inchi_key":"WVYADZUPLLSGPU-UHFFFAOYSA-N","target":"PTGS1","MOA":"NFKB pathway inhibitor","NameAliasMer":"sasapyrine","mergeMOA":"NFKB pathway inhibitor","mergeTargets":"PTGS1","Ntar":1,"isLAD":true,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; COX reactions; Fatty acid metabolism; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K86191271","pert_iname":"cytosporone-b","canonical_smiles":"CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC","inchi_key":"UVVWQQKSNZLUQA-UHFFFAOYSA-N","target":"NR4A1","MOA":"NUR77 receptor agonist","is_touchstone":1,"pubchem_cid":"10687292","chembl_id":"CHEMBL1221517","molregno":687944,"PubChem_ID":10687292,"pref_name":"CYTOSPORONE B","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cytosporone-b","MOAclue":"NUR77 receptor agonist","mergeMOA":"NUR77 receptor agonist","t_gn_sym":"NR4A1","mergeTargets":"NR4A1","Ntar":1,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the nucleus; Constitutive Signaling by AKT1 E17K in Cancer; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Nuclear Receptor transcription pathway; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; RNA Polymerase II Transcription; Signal Transduction"}
{"pert_id":"BRD-K55853390","pert_iname":"isosorbide-dinitrate","canonical_smiles":"[O-][N+](=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)O[N+]([O-])=O","inchi_key":"MOYKHGMNXAOIAT-JGWLITMVSA-N","target":"GUCY1A1; GUCY1B1","MOA":"Nitric oxide stimulant; Guanylate cyclase stimulant","NameAliasMer":"isosorbide-dinitrate","mergeMOA":"Nitric oxide stimulant; Guanylate cyclase stimulant","mergeTargets":"GUCY1A1; GUCY1B1","Ntar":2,"isLAD":false}
{"pert_id":"BRD-A67605442","pert_iname":"tetrahydrobiopterin","canonical_smiles":"CC(O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2N1","inchi_key":"FNKQXYHWGSIFBK-DGZDMUDUSA-N","target":"PAH; TH","MOA":"Nitric oxide stimulant; Nitric oxide synthase stimulant; Phenylalanine 4-hydroxylase stimulant","is_touchstone":1,"pubchem_cid":"53484654","NameAliasMer":"tetrahydrobiopterin","MOAclue":"Nitric oxide stimulant; Nitric oxide synthase stimulant; Phenylalanine 4-hydroxylase stimulant","mergeMOA":"Nitric oxide stimulant; Nitric oxide synthase stimulant; Phenylalanine 4-hydroxylase stimulant","t_gn_sym":"CAV1; DBH; DDC; DNM2; LYPLA1; NOS3; NOSIP; NOSTRIN; PAH; PCBD1; PRKG2; PTS; QDPR; SPR; TAT; TH; TPH1; TPH2; WASL; ZDHHC21","mergeTargets":"PAH; TH; CAV1; DBH; DDC; DNM2; LYPLA1; NOS3; NOSIP; NOSTRIN; PCBD1; PRKG2; PTS; QDPR; SPR; TAT; TPH1; TPH2; WASL; ZDHHC21","Ntar":20,"isLAD":false,"Target_pathway":"Adaptive Immune System; Axon guidance; Basigin interactions; Beta-catenin independent WNT signaling; CDC42 GTPase cycle; Ca2+ pathway; Catecholamine biosynthesis; Cell surface interactions at the vascular wall; Cell-Cell communication; Clathrin-mediated endocytosis; DCC mediated attractive signaling; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of metabolism; EPH-Ephrin signaling; EPHB-mediated forward signaling; ESR-mediated signaling; Extra-nuclear estrogen signaling; FCGR3A-mediated phagocytosis; FOXO-mediated transcription; FOXO-mediated transcription of cell cycle genes; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of annular gap junctions; Gap junction degradation; Gap junction trafficking; Gap junction trafficking and regulation; Gene expression (Transcription); Generic Transcription Pathway; Golgi Associated Vesicle Biogenesis; Hemostasis; Immune System; Infectious disease; Innate Immune System; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; Lysosome Vesicle Biogenesis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MHC class II antigen presentation; Membrane Trafficking; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; NGF-stimulated transcription; NOSIP mediated eNOS trafficking; NOSTRIN mediated eNOS trafficking; Nephrin family interactions; Nervous system development; Netrin-1 signaling; Nitric oxide stimulates guanylate cyclase; Nuclear Events (kinase and transcription factor activation); Parasite infection; Phenylalanine and tyrosine metabolism; Phenylalanine metabolism; Phenylketonuria; Platelet homeostasis; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate WASPs and WAVEs; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOD GTPase cycle; RHOF GTPase cycle; RHOG GTPase cycle; RHOH GTPase cycle; RHOJ GTPase cycle; RHOQ GTPase cycle; RHOV GTPase cycle; RNA Polymerase II Transcription; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; ROS and RNS production in phagocytes; Recycling pathway of L1; Regulation of actin dynamics for phagocytic cup formation; Retrograde neurotrophin signalling; Serotonin and melatonin biosynthesis; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Triglyceride catabolism; Triglyceride metabolism; Tyrosine catabolism; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; cGMP effects; eNOS activation; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-M61246020","pert_iname":"fenoprofen","canonical_smiles":"CC(C(=O)O)c1cccc(Oc2ccccc2)c1.CC(C(=O)O)c1cccc(Oc2ccccc2)c1","inchi_key":"HBUGUKMTZDSVIK-UHFFFAOYSA-N","target":"PTGS1","MOA":"Prostagladin inhibitor","is_touchstone":0,"pubchem_cid":"19905833","NameAliasMer":"fenoprofen","mergeMOA":"Prostagladin inhibitor","t_gn_sym":"LTF; PPARA; PPARG; TF; ZADH2","mergeTargets":"PTGS1; LTF; PPARA; PPARG; TF; ZADH2","Ntar":6,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Amyloid fiber formation; Antimicrobial peptides; Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; COX reactions; Cargo recognition for clathrin-mediated endocytosis; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Clathrin-mediated endocytosis; Cytoprotection by HMOX1; Developmental Biology; Disease; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Intracellular signaling by second messengers; Iron uptake and transport; Latent infection - Other responses of Mtb to phagocytosis; MECP2 regulates transcription factors; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metal sequestration by antimicrobial proteins; Mitochondrial biogenesis; Mtb iron assimilation by chelation; NGF-stimulated transcription; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PTEN gene transcription; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation; Transferrin endocytosis and recycling; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-A81129465","pert_iname":"fenoprofen","canonical_smiles":"CC(C(O)=O)c1cccc(Oc2ccccc2)c1","inchi_key":"RDJGLLICXDHJDY-UHFFFAOYSA-N","target":"PTGS1","MOA":"Prostagladin inhibitor","is_touchstone":0,"pubchem_cid":"19905833","NameAliasMer":"fenoprofen","mergeMOA":"Prostagladin inhibitor","t_gn_sym":"LTF; PPARA; PPARG; TF; ZADH2","mergeTargets":"PTGS1; LTF; PPARA; PPARG; TF; ZADH2","Ntar":6,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Amyloid fiber formation; Antimicrobial peptides; Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; COX reactions; Cargo recognition for clathrin-mediated endocytosis; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Clathrin-mediated endocytosis; Cytoprotection by HMOX1; Developmental Biology; Disease; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Intracellular signaling by second messengers; Iron uptake and transport; Latent infection - Other responses of Mtb to phagocytosis; MECP2 regulates transcription factors; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metal sequestration by antimicrobial proteins; Mitochondrial biogenesis; Mtb iron assimilation by chelation; NGF-stimulated transcription; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PTEN gene transcription; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation; Transferrin endocytosis and recycling; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K62537556","pert_iname":"4-IBP","canonical_smiles":"Ic1ccc(cc1)C(=O)NC1CCN(Cc2ccccc2)CC1","inchi_key":"HELCSESNNDZLFM-UHFFFAOYSA-N","target":"SIGMAR1","MOA":"Sigma receptor agonist","NameAliasMer":"4-IBP","mergeMOA":"Sigma receptor agonist","mergeTargets":"SIGMAR1","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Infectious disease; Potential therapeutics for SARS; SARS-CoV Infections"}
{"pert_id":"BRD-K90777969","pert_iname":"cutamesine","canonical_smiles":"COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC","inchi_key":"UVSWWUWQVAQPJR-UHFFFAOYSA-N","target":"SIGMAR1","MOA":"Sigma receptor agonist","NameAliasMer":"cutamesine","mergeMOA":"Sigma receptor agonist","t_gn_sym":"EBP","mergeTargets":"SIGMAR1; EBP","Ntar":2,"isLAD":false,"Target_pathway":"Cholesterol biosynthesis; Cholesterol biosynthesis via desmosterol; Cholesterol biosynthesis via lathosterol; Disease; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of steroids; Potential therapeutics for SARS; SARS-CoV Infections"}
{"pert_id":"BRD-K83322645","pert_iname":"L-693403","canonical_smiles":"C(N1CCC2(CCc3ccccc23)CC1)c1ccccc1","inchi_key":"GSXJSGMDWKPVBY-UHFFFAOYSA-N","target":"SIGMAR1; DRD2","MOA":"Sigma receptor agonist; Sigma receptor antagonist","is_touchstone":1,"pubchem_cid":"4687238","chembl_id":"CHEMBL292477","molregno":98664,"PubChem_ID":4687238,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-693403","MOAclue":"Sigma receptor agonist; Sigma receptor antagonist","mergeMOA":"Sigma receptor agonist; Sigma receptor antagonist","t_gn_sym":"SIGMAR1","mergeTargets":"SIGMAR1; DRD2","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; GPCR ligand binding; Infectious disease; Potential therapeutics for SARS; SARS-CoV Infections; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K57304726","pert_iname":"PRE-084","canonical_smiles":"O=C(OCCN1CCOCC1)C1(CCCCC1)c1ccccc1","inchi_key":"RQHKZUBCUZVZEF-UHFFFAOYSA-N","target":"SIGMAR1","MOA":"Sigma receptor agonist","is_touchstone":1,"pubchem_cid":"126402","chembl_id":"CHEMBL305881","molregno":117556,"PubChem_ID":126402,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PRE-084","MOAclue":"Sigma receptor agonist","mergeMOA":"Sigma receptor agonist","t_gn_sym":"SIGMAR1","mergeTargets":"SIGMAR1","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Infectious disease; Potential therapeutics for SARS; SARS-CoV Infections"}
{"pert_id":"BRD-K56558538","pert_iname":"ambroxol","canonical_smiles":"Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1","inchi_key":"JBDGDEWWOUBZPM-XYPYZODXSA-N","target":"CYP3A4","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"2132","chembl_id":"CHEMBL1477775","molregno":901659,"PubChem_ID":2132,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ambroxol","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"GBA","mergeTargets":"CYP3A4; GBA","Ntar":2,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Association of TriC/CCT with target proteins during biosynthesis; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Chaperonin-mediated protein folding; Cytochrome P450 - arranged by substrate type; Glycosphingolipid metabolism; Metabolism; Metabolism of lipids; Metabolism of proteins; Phase I - Functionalization of compounds; Protein folding; Sphingolipid metabolism; Xenobiotics"}
{"pert_id":"BRD-K97181089","pert_iname":"amiloride","canonical_smiles":"NC(=N)NC(=O)c1nc(Cl)c(N)nc1N","inchi_key":"XSDQTOBWRPYKKA-UHFFFAOYSA-N","target":"ASIC2; ASIC1; SCNN1A; SCNN1B; SCNN1G","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"16231","chembl_id":"CHEMBL945","molregno":89526,"PubChem_ID":16231,"DrugBank_ID":"DB00594","pref_name":"AMILORIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1967,"availability_type":1,"indication_class":"Diuretic","withdrawn_flag":0,"NameAliasMer":"amiloride","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"ADCY10; AOC1; ASIC1; ASIC2; ASIC3; ASIC4; PKD2; PKD2L1; PLAT; PLAU; SCNN1A; SCNN1B; SCNN1D; SCNN1G; SLC9A1; SLC9A2; SLC9A3; TRPC7; TRPV2","mergeTargets":"ASIC2; ASIC1; SCNN1A; SCNN1B; SCNN1G; ADCY10; AOC1; ASIC3; ASIC4; PKD2; PKD2L1; PLAT; PLAU; SCNN1D; SLC9A1; SLC9A2; SLC9A3; TRPC7; TRPV2","Ntar":19,"isLAD":false,"Target_pathway":"Axon guidance; Biological oxidations; Cargo trafficking to the periciliary membrane; Cilium Assembly; Developmental Biology; Dissolution of Fibrin Clot; Effects of PIP2 hydrolysis; Elevation of cytosolic Ca2+ levels; G alpha (q) signalling events; GPCR downstream signalling; Glycosaminoglycan metabolism; Hedgehog 'off' state; Hemostasis; Hyaluronan metabolism; Hyaluronan uptake and degradation; Immune System; Innate Immune System; Ion channel transport; Metabolism; Metabolism of carbohydrates; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Organelle biogenesis and maintenance; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet homeostasis; Role of second messengers in netrin-1 signaling; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases; Sodium/Proton exchangers; Stimuli-sensing channels; TRP channels; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; VxPx cargo-targeting to cilium"}
{"pert_id":"BRD-K97688263","pert_iname":"benzamil","canonical_smiles":"NC(NCc1ccccc1)=N/C(=O)c1nc(Cl)c(N)nc1N","inchi_key":"KXDROGADUISDGY-UHFFFAOYSA-N","target":"SCNN1A; SCNN1B; SCNN1D; SCNN1G; SLC8A1; PKD2L1","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"108107","chembl_id":"CHEMBL212579","molregno":352516,"PubChem_ID":108107,"pref_name":"BENZAMIL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"benzamil","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"ASIC1; PKD2L1; SCNN1A; SCNN1B; SCNN1D; SCNN1G; SLC8A1","mergeTargets":"SCNN1A; SCNN1B; SCNN1D; SCNN1G; SLC8A1; PKD2L1; ASIC1","Ntar":7,"isLAD":false,"Target_pathway":"Cardiac conduction; Hemostasis; Ion channel transport; Ion homeostasis; Muscle contraction; Platelet calcium homeostasis; Platelet homeostasis; Reduction of cytosolic Ca++ levels; SLC-mediated transmembrane transport; Sodium/Calcium exchangers; Stimuli-sensing channels; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K87158025","pert_iname":"benzamil","canonical_smiles":"NC(NCc1ccccc1)=NC(=O)c1nc(Cl)c(N)nc1N","inchi_key":"KXDROGADUISDGY-UHFFFAOYSA-N","target":"SCNN1A; SCNN1B; SCNN1D; SCNN1G; SLC8A1; PKD2L1","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"108107","chembl_id":"CHEMBL212579","molregno":352516,"PubChem_ID":108107,"pref_name":"BENZAMIL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"benzamil","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"ASIC1; PKD2L1; SCNN1A; SCNN1B; SCNN1D; SCNN1G; SLC8A1","mergeTargets":"SCNN1A; SCNN1B; SCNN1D; SCNN1G; SLC8A1; PKD2L1; ASIC1","Ntar":7,"isLAD":false,"Target_pathway":"Cardiac conduction; Hemostasis; Ion channel transport; Ion homeostasis; Muscle contraction; Platelet calcium homeostasis; Platelet homeostasis; Reduction of cytosolic Ca++ levels; SLC-mediated transmembrane transport; Sodium/Calcium exchangers; Stimuli-sensing channels; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K72723676","pert_iname":"benzethonium","canonical_smiles":"CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1","inchi_key":"SIYLLGKDQZGJHK-UHFFFAOYSA-N","target":"SCN10A","MOA":"Sodium channel blocker","is_touchstone":0,"pubchem_cid":"8478","chembl_id":"CHEMBL221753","molregno":368083,"PubChem_ID":8478,"pref_name":"BENZETHONIUM CHLORIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-onium","usan_stem_definition":"quaternary ammonium derivatives","indication_class":"Anti-Infective, Topical; Pharmaceutic Aid (preservative)","withdrawn_flag":0,"NameAliasMer":"benzethonium","mergeMOA":"Sodium channel blocker","mergeTargets":"SCN10A","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-K56658166","pert_iname":"BRD-K56658166","canonical_smiles":"Brc1ccccc1OCC(=O)NCCc2nc3ccccc3[nH]2","inchi_key":"XWFRNTHGPRGCNS-UHFFFAOYSA-N","target":"CACNA1B","MOA":"Sodium channel blocker; Calcium channel blocker","is_touchstone":0,"pubchem_cid":"1183113","chembl_id":"CHEMBL1173694","molregno":651055,"PubChem_ID":1183113,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K56658166","mergeMOA":"Sodium channel blocker; Calcium channel blocker","mergeTargets":"CACNA1B","Ntar":1,"isLAD":false,"Target_pathway":"Neuronal System; Presynaptic depolarization and calcium channel opening; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K99121711","pert_iname":"cinchocaine","canonical_smiles":"CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1","inchi_key":"PUFQVTATUTYEAL-UHFFFAOYSA-N","target":"SCN5A","MOA":"Sodium channel blocker","is_touchstone":0,"pubchem_cid":"3025","chembl_id":"CHEMBL1086","molregno":147956,"PubChem_ID":3025,"DrugBank_ID":"DB00527","pref_name":"DIBUCAINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"usan_stem":"-caine","usan_stem_definition":"local anesthetics","indication_class":"Anesthetic (local)","withdrawn_flag":0,"NameAliasMer":"cinchocaine","mergeMOA":"Sodium channel blocker","t_gn_sym":"CALM1; CALM2; CALM3; SCN10A; SCN5A","mergeTargets":"SCN5A; CALM1; CALM2; CALM3; SCN10A","Ntar":5,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; DAG and IP3 signaling; DARPP-32 events; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Interaction between L1 and Ankyrins; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; eNOS activation"}
{"pert_id":"BRD-A29734509","pert_iname":"disopyramide","canonical_smiles":"CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C","inchi_key":"UVTNFZQICZKOEM-UHFFFAOYSA-N","target":"SCN5A","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"3114","chembl_id":"CHEMBL517","molregno":11143,"PubChem_ID":3114,"DrugBank_ID":"DB00280","pref_name":"DISOPYRAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1977,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1970,"availability_type":1,"indication_class":"Cardiac Depressant (anti-arrhythmic)","withdrawn_flag":0,"NameAliasMer":"disopyramide","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"CHRM1; KCND2; KCND3; KCNH2; ORM2; SCN5A","mergeTargets":"SCN5A; CHRM1; KCND2; KCND3; KCNH2; ORM2","Ntar":6,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Immune System; Innate Immune System; Interaction between L1 and Ankyrins; L1CAM interactions; Muscarinic acetylcholine receptors; Muscle contraction; Nervous system development; Neuronal System; Neutrophil degranulation; Phase 0 - rapid depolarisation; Phase 1 - inactivation of fast Na+ channels; Phase 3 - rapid repolarisation; Platelet activation, signaling and aggregation; Platelet degranulation; Potassium Channels; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by GPCR; Voltage gated Potassium channels"}
{"pert_id":"BRD-A09472452","pert_iname":"flecainide","canonical_smiles":"FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCCN1","inchi_key":"DJBNUMBKLMJRSA-UHFFFAOYSA-N","target":"SCN5A","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"3356","chembl_id":"CHEMBL652","molregno":27588,"PubChem_ID":3356,"DrugBank_ID":"DB01195","pref_name":"FLECAINIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1985,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1977,"availability_type":1,"indication_class":"Cardiac Depressant (anti-arrhythmic)","withdrawn_flag":0,"NameAliasMer":"flecainide","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"KCNA5; KCNA7; KCND2; KCNH2; SCN10A; SCN11A; SCN1A; SCN3A; SCN4A; SCN5A; SCN7A; SCN8A","mergeTargets":"SCN5A; KCNA5; KCNA7; KCND2; KCNH2; SCN10A; SCN11A; SCN1A; SCN3A; SCN4A; SCN7A; SCN8A","Ntar":12,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 1 - inactivation of fast Na+ channels; Phase 3 - rapid repolarisation; Potassium Channels; Voltage gated Potassium channels"}
{"pert_id":"BRD-A97730597","pert_iname":"hexylcaine","canonical_smiles":"CC(CNC1CCCCC1)OC(=O)c1ccccc1","inchi_key":"DKLKMKYDWHYZTD-UHFFFAOYSA-N","target":"SCN5A","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"10770","chembl_id":"CHEMBL1197","molregno":209162,"PubChem_ID":10770,"DrugBank_ID":"DB00473","pref_name":"HEXYLCAINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":0,"usan_stem":"-caine","usan_stem_definition":"local anesthetics","withdrawn_flag":0,"NameAliasMer":"hexylcaine","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"SCN10A; SCN5A","mergeTargets":"SCN5A; SCN10A","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-A75455249","pert_iname":"kavain","canonical_smiles":"COC1=CC(=O)OC(C1)/C=C/c2ccccc2","inchi_key":"XEAQIWGXBXCYFX-BQYQJAHWSA-N","target":"MTOR","MOA":"Sodium channel blocker; Calcium channel modulator","is_touchstone":1,"pubchem_cid":"5369129","chembl_id":"CHEMBL1482039","molregno":905923,"PubChem_ID":5369129,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"kavain","MOAclue":"Calcium channel modulator; Sodium channel blocker","mergeMOA":"Sodium channel blocker; Calcium channel modulator","t_gn_sym":"MTOR","mergeTargets":"MTOR","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amino acids regulate mTORC1; Autophagy; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Energy dependent regulation of mTOR by LKB1-AMPK; Gene expression (Transcription); Generic Transcription Pathway; HSF1-dependent transactivation; Immune System; Intracellular signaling by second messengers; MTOR signalling; Macroautophagy; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PTEN Regulation; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; mTORC1-mediated signalling"}
{"pert_id":"BRD-K68232650","pert_iname":"lacosamide","canonical_smiles":"COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1","inchi_key":"VPPJLAIAVCUEMN-GFCCVEGCSA-N","target":"SCN1A; SCN3A; SCN9A; SCN10A","MOA":"Sodium channel blocker; Collapsin response mediator protein inhibitor; Collapsin response mediator protein stimulant","NameAliasMer":"lacosamide","mergeMOA":"Sodium channel blocker; Collapsin response mediator protein inhibitor; Collapsin response mediator protein stimulant","t_gn_sym":"SCN10A; SCN3A; SCN9A","mergeTargets":"SCN1A; SCN3A; SCN9A; SCN10A","Ntar":4,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-K93460210","pert_iname":"lamotrigine","canonical_smiles":"Nc1nnc(c(N)n1)-c1cccc(Cl)c1Cl","inchi_key":"PYZRQGJRPPTADH-UHFFFAOYSA-N","target":"SCN1A; SCN2A; SCN3A","MOA":"Sodium channel blocker; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"3878","chembl_id":"CHEMBL741","molregno":38727,"PubChem_ID":3878,"DrugBank_ID":"DB00555","pref_name":"LAMOTRIGINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1994,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1985,"availability_type":1,"usan_stem":"-trigine","usan_stem_definition":"sodium channel blockers, signal transduction modulators","indication_class":"Anticonvulsant","withdrawn_flag":0,"mechanism_of_action":"Sodium channel alpha subunit blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"lamotrigine","MOAclue":"Serotonin receptor antagonist; Sodium channel blocker","mergeMOA":"Sodium channel blocker; Serotonin receptor antagonist; Sodium channel alpha subunit blocker","t_gn_sym":"ADORA1; ADORA2A; ADRB1; CACNA1E; CHRM4; CHRM5; DRD1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; HTR3A; OPRK1; SCN10A; SCN11A; SCN1A; SCN2A; SCN3A; SCN4A; SCN5A; SCN7A; SCN8A; SCN9A","mergeTargets":"SCN1A; SCN2A; SCN3A; ADORA1; ADORA2A; ADRB1; CACNA1E; CHRM4; CHRM5; DRD1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; HTR3A; OPRK1; SCN10A; SCN11A; SCN4A; SCN5A; SCN7A; SCN8A; SCN9A","Ntar":34,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; Integration of energy metabolism; Interaction between L1 and Ankyrins; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Muscle contraction; NGF-independant TRKA activation; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nucleotide-like (purinergic) receptors; Peptide ligand-binding receptors; Phase 0 - rapid depolarisation; Presynaptic depolarization and calcium channel opening; RNA Polymerase II Transcription; Regulation of insulin secretion; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A92826379","pert_iname":"lupanine","canonical_smiles":"O=C1CCCC2C3CC(CN12)[C@@H]1CCCCN1C3","inchi_key":"JYIJIIVLEOETIQ-RFPFOJJUSA-N","target":"INS","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"91471","chembl_id":"CHEMBL459396","molregno":445432,"PubChem_ID":91471,"pref_name":"LUPANINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"lupanine","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"INS","mergeTargets":"INS","Ntar":1,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Asparagine N-linked glycosylation; COPI-mediated anterograde transport; Developmental Biology; ER to Golgi Anterograde Transport; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; IRS activation; Insulin processing; Insulin receptor recycling; Insulin receptor signalling cascade; Integration of energy metabolism; Intracellular signaling by second messengers; Membrane Trafficking; Metabolism; Metabolism of proteins; Negative regulation of the PI3K/AKT network; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Peptide hormone metabolism; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Signal Transduction; Signal attenuation; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Synthesis, secretion, and deacylation of Ghrelin; Transport to the Golgi and subsequent modification; Vesicle-mediated transport"}
{"pert_id":"BRD-A64092382","pert_iname":"mexiletine","canonical_smiles":"CC(N)COc1c(C)cccc1C","inchi_key":"VLPIATFUUWWMKC-UHFFFAOYSA-N","target":"SCN5A","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"4178","chembl_id":"CHEMBL558","molregno":15958,"PubChem_ID":4178,"DrugBank_ID":"DB00379","pref_name":"MEXILETINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1985,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1986,"availability_type":1,"indication_class":"Cardiac Depressant (anti-arrhythmic)","withdrawn_flag":0,"NameAliasMer":"mexiletine","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"AHR; CYP2B6; CYP2E1; KCNK2; KCNK3; SCN4A; SCN5A","mergeTargets":"SCN5A; AHR; CYP2B6; CYP2E1; KCNK2; KCNK3; SCN4A","Ntar":7,"isLAD":false,"Target_pathway":"Aryl hydrocarbon receptor signalling; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Developmental Biology; Endogenous sterols; Fatty acids; Interaction between L1 and Ankyrins; L1CAM interactions; Metabolism; Metabolism of lipids; Muscle contraction; Nervous system development; Neuronal System; PPARA activates gene expression; Phase 0 - rapid depolarisation; Phase 4 - resting membrane potential; Phase I - Functionalization of compounds; Potassium Channels; Regulation of lipid metabolism by PPARalpha; TWIK related potassium channel (TREK); TWIK-releated acid-sensitive K+ channel (TASK); Tandem pore domain potassium channels; Xenobiotics"}
{"pert_id":"BRD-K21548250","pert_iname":"moracizine","canonical_smiles":"CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1","inchi_key":"FUBVWMNBEHXPSU-UHFFFAOYSA-N","target":"SCN5A","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"34633","chembl_id":"CHEMBL1075","molregno":139866,"PubChem_ID":34633,"DrugBank_ID":"DB00680","pref_name":"MORICIZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1990,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"availability_type":0,"indication_class":"Cardiac Depressant (anti-arrhythmic)","withdrawn_flag":0,"NameAliasMer":"moracizine","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"SCN5A","mergeTargets":"SCN5A","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-K04196797","pert_iname":"oxcarbazepine","canonical_smiles":"NC(=O)N1c2ccccc2CC(=O)c2ccccc12","inchi_key":"CTRLABGOLIVAIY-UHFFFAOYSA-N","target":"SCN1A; SCN3A; SCN5A","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"34312","chembl_id":"CHEMBL1068","molregno":139014,"PubChem_ID":34312,"DrugBank_ID":"DB00776","pref_name":"OXCARBAZEPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2000,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2002,"availability_type":1,"usan_stem":"-pine","usan_stem_definition":"tricyclic compounds","withdrawn_flag":0,"mechanism_of_action":"Sodium channel alpha subunit blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"oxcarbazepine","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker; Sodium channel alpha subunit blocker","t_gn_sym":"CYP3A4; CYP3A5; SCN1A; SCN3A; SCN5A","mergeTargets":"SCN1A; SCN3A; SCN5A; CYP3A4; CYP3A5","Ntar":5,"isLAD":true,"Target_pathway":"Aflatoxin activation and detoxification; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cardiac conduction; Cytochrome P450 - arranged by substrate type; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Metabolism; Metabolism of lipids; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Xenobiotics"}
{"pert_id":"BRD-K40905133","pert_iname":"phenacemide","canonical_smiles":"NC(=O)NC(=O)Cc1ccccc1","inchi_key":"XPFRXWCVYUEORT-UHFFFAOYSA-N","target":"SCN1A","MOA":"Sodium channel blocker","NameAliasMer":"phenacemide","mergeMOA":"Sodium channel blocker","t_gn_sym":"SCN1A","mergeTargets":"SCN1A","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-K75089421","pert_iname":"procainamide","canonical_smiles":"CCN(CC)CCNC(=O)c1ccc(N)cc1","inchi_key":"REQCZEXYDRLIBE-UHFFFAOYSA-N","target":"SCN5A","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"4913","chembl_id":"CHEMBL640","molregno":27341,"PubChem_ID":4913,"DrugBank_ID":"DB01035","pref_name":"PROCAINAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1950,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Cardiac Depressant (anti-arrhythmic)","withdrawn_flag":0,"NameAliasMer":"procainamide","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"DNMT1; KCNH2; SCN5A; SLC22A3; SLC47A1; SLC47A2","mergeTargets":"SCN5A; DNMT1; KCNH2; SLC22A3; SLC47A1; SLC47A2","Ntar":6,"isLAD":false,"Target_pathway":"Abacavir transmembrane transport; Abacavir transport and metabolism; Axon guidance; Cardiac conduction; DNA methylation; Defective pyroptosis; Developmental Biology; Disease; Diseases of programmed cell death; Epigenetic regulation of gene expression; Gene expression (Transcription); Interaction between L1 and Ankyrins; L1CAM interactions; Metabolism; Metabolism of proteins; Muscle contraction; Negative epigenetic regulation of rRNA expression; Nervous system development; Neuronal System; NoRC negatively regulates rRNA expression; Organic cation transport; Organic cation/anion/zwitterion transport; PRC2 methylates histones and DNA; Phase 0 - rapid depolarisation; Phase 3 - rapid repolarisation; Post-translational protein modification; Potassium Channels; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Voltage gated Potassium channels"}
{"pert_id":"BRD-K59632282","pert_iname":"quinidine","canonical_smiles":"COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1","inchi_key":"LOUPRKONTZGTKE-LHHVKLHASA-N","target":"SCN5A","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"11068","NameAliasMer":"quinidine","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"ABCB1; ADRA1B; ADRA1D; CYP2D6; KCNA5; KCNA7; KCNH1; KCNH2; KCNH5; KCNK1; KCNK6; SCN5A; SLC29A4","mergeTargets":"SCN5A; ABCB1; ADRA1B; ADRA1D; CYP2D6; KCNA5; KCNA7; KCNH1; KCNH2; KCNH5; KCNK1; KCNK6; SLC29A4","Ntar":13,"isLAD":true,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Adrenoceptors; Amine ligand-binding receptors; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Developmental Biology; Fatty acids; G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Interaction between L1 and Ankyrins; L1CAM interactions; Metabolism; Metabolism of lipids; Miscellaneous substrates; Muscle contraction; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 3 - rapid repolarisation; Phase 4 - resting membrane potential; Phase I - Functionalization of compounds; Potassium Channels; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Tandem of pore domain in a weak inwardly rectifying K+ channels (TWIK); Tandem pore domain potassium channels; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K70799801","pert_iname":"quinidine","canonical_smiles":"COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1","inchi_key":"LOUPRKONTZGTKE-LHHVKLHASA-N","target":"SCN5A","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"11068","NameAliasMer":"quinidine","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"ABCB1; ADRA1B; ADRA1D; CYP2D6; KCNA5; KCNA7; KCNH1; KCNH2; KCNH5; KCNK1; KCNK6; SCN5A; SLC29A4","mergeTargets":"SCN5A; ABCB1; ADRA1B; ADRA1D; CYP2D6; KCNA5; KCNA7; KCNH1; KCNH2; KCNH5; KCNK1; KCNK6; SLC29A4","Ntar":13,"isLAD":true,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Adrenoceptors; Amine ligand-binding receptors; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Developmental Biology; Fatty acids; G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Interaction between L1 and Ankyrins; L1CAM interactions; Metabolism; Metabolism of lipids; Miscellaneous substrates; Muscle contraction; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 3 - rapid repolarisation; Phase 4 - resting membrane potential; Phase I - Functionalization of compounds; Potassium Channels; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Tandem of pore domain in a weak inwardly rectifying K+ channels (TWIK); Tandem pore domain potassium channels; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-A64479082","pert_iname":"quinidine","canonical_smiles":"COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1","inchi_key":"LOUPRKONTZGTKE-UHFFFAOYSA-N","target":"SCN5A","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"11068","NameAliasMer":"quinidine","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"ABCB1; ADRA1B; ADRA1D; CYP2D6; KCNA5; KCNA7; KCNH1; KCNH2; KCNH5; KCNK1; KCNK6; SCN5A; SLC29A4","mergeTargets":"SCN5A; ABCB1; ADRA1B; ADRA1D; CYP2D6; KCNA5; KCNA7; KCNH1; KCNH2; KCNH5; KCNK1; KCNK6; SLC29A4","Ntar":13,"isLAD":true,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Adrenoceptors; Amine ligand-binding receptors; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Developmental Biology; Fatty acids; G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Interaction between L1 and Ankyrins; L1CAM interactions; Metabolism; Metabolism of lipids; Miscellaneous substrates; Muscle contraction; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 3 - rapid repolarisation; Phase 4 - resting membrane potential; Phase I - Functionalization of compounds; Potassium Channels; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Tandem of pore domain in a weak inwardly rectifying K+ channels (TWIK); Tandem pore domain potassium channels; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-A97674275","pert_iname":"ranolazine","canonical_smiles":"COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1","inchi_key":"XKLMZUWKNUAPSZ-UHFFFAOYSA-N","target":"SCN5A; SCN9A","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"56959","chembl_id":"CHEMBL1404","molregno":341382,"PubChem_ID":56959,"DrugBank_ID":"DB00243","pref_name":"RANOLAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2006,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1988,"availability_type":1,"usan_stem":"-lazine","usan_stem_definition":"antiarrhythmic/antianginal/antihypertensive agents, phthalazine like structure","indication_class":"Anti-Anginal","withdrawn_flag":0,"mechanism_of_action":"Sodium channel protein type IV alpha subunit blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Competitive reversible inhibitor","NameAliasMer":"ranolazine","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker; Sodium channel protein type IV alpha subunit blocker","t_gn_sym":"SCN10A; SCN5A; SCN9A; SLC22A2","mergeTargets":"SCN5A; SCN9A; SCN10A; SLC22A2","Ntar":4,"isLAD":false,"Target_pathway":"Abacavir transmembrane transport; Abacavir transport and metabolism; Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Metabolism; Muscle contraction; Na+/Cl- dependent neurotransmitter transporters; Nervous system development; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Organic cation transport; Organic cation/anion/zwitterion transport; Phase 0 - rapid depolarisation; SLC-mediated transmembrane transport; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A92670106","pert_iname":"tocainide","canonical_smiles":"CC(N)C(=O)Nc1c(C)cccc1C","inchi_key":"BUJAGSGYPOAWEI-UHFFFAOYSA-N","target":"SCN5A","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"38945","chembl_id":"CHEMBL1762","molregno":583520,"PubChem_ID":38945,"DrugBank_ID":"DB01056","pref_name":"TOCAINIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1984,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":0,"indication_class":"Cardiac Depressant (anti-arrhythmic)","withdrawn_flag":0,"NameAliasMer":"tocainide","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker","t_gn_sym":"SCN5A","mergeTargets":"SCN5A","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-K92049597","pert_iname":"triamterene","canonical_smiles":"Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1","inchi_key":"FNYLWPVRPXGIIP-UHFFFAOYSA-N","target":"SCNN1A; SCNN1B; SCNN1G","MOA":"Sodium channel blocker","is_touchstone":1,"pubchem_cid":"5546","chembl_id":"CHEMBL585","molregno":17411,"PubChem_ID":5546,"DrugBank_ID":"DB00384","pref_name":"TRIAMTERENE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1964,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"indication_class":"Diuretic","withdrawn_flag":0,"mechanism_of_action":"Amiloride-sensitive sodium channel, ENaC blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"triamterene","MOAclue":"Sodium channel blocker","mergeMOA":"Sodium channel blocker; Amiloride-sensitive sodium channel, ENaC blocker","t_gn_sym":"SCNN1A; SCNN1B; SCNN1D; SCNN1G","mergeTargets":"SCNN1A; SCNN1B; SCNN1G; SCNN1D","Ntar":4,"isLAD":false,"Target_pathway":"Ion channel transport; Stimuli-sensing channels; Transport of small molecules"}
{"pert_id":"BRD-K07390541","pert_iname":"vinpocetine","canonical_smiles":"CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]23)n1c1ccccc41","inchi_key":"DDNCQMVWWZOMLN-UNMCSNQZSA-N","target":"PDE1A","MOA":"Sodium channel blocker; Phosphodiesterase inhibitor","is_touchstone":0,"pubchem_cid":"5673","chembl_id":"CHEMBL1367774","molregno":791658,"PubChem_ID":5673,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"vinpocetine","MOAclue":"Phosphodiesterase inhibitor; Sodium channel blocker","mergeMOA":"Sodium channel blocker; Phosphodiesterase inhibitor","t_gn_sym":"PDE1A; PDE1C; SCN10A","mergeTargets":"PDE1A; PDE1C; SCN10A","Ntar":3,"isLAD":true,"Target_pathway":"Axon guidance; Ca-dependent events; CaM pathway; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; DAG and IP3 signaling; Developmental Biology; G alpha (i) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; Hemostasis; Interaction between L1 and Ankyrins; Intracellular signaling by second messengers; L1CAM interactions; Muscle contraction; Nervous system development; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; PLC beta mediated events; Phase 0 - rapid depolarisation; Platelet homeostasis; Signal Transduction; Signaling by GPCR; cGMP effects"}
{"pert_id":"BRD-K53318339","pert_iname":"vinpocetine","canonical_smiles":"CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@H]23)n1c1ccccc41","inchi_key":"DDNCQMVWWZOMLN-IRLDBZIGSA-N","target":"PDE1A","MOA":"Sodium channel blocker; Phosphodiesterase inhibitor","is_touchstone":0,"pubchem_cid":"5673","chembl_id":"CHEMBL1367774","molregno":791658,"PubChem_ID":5673,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"vinpocetine","MOAclue":"Phosphodiesterase inhibitor; Sodium channel blocker","mergeMOA":"Sodium channel blocker; Phosphodiesterase inhibitor","t_gn_sym":"PDE1A; PDE1C; SCN10A","mergeTargets":"PDE1A; PDE1C; SCN10A","Ntar":3,"isLAD":true,"Target_pathway":"Axon guidance; Ca-dependent events; CaM pathway; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; DAG and IP3 signaling; Developmental Biology; G alpha (i) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; Hemostasis; Interaction between L1 and Ankyrins; Intracellular signaling by second messengers; L1CAM interactions; Muscle contraction; Nervous system development; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; PLC beta mediated events; Phase 0 - rapid depolarisation; Platelet homeostasis; Signal Transduction; Signaling by GPCR; cGMP effects"}
{"pert_id":"BRD-A19374631","pert_iname":"vinpocetine","canonical_smiles":"CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c5ccccc45","inchi_key":"DDNCQMVWWZOMLN-UHFFFAOYSA-N","target":"PDE1A","MOA":"Sodium channel blocker; Phosphodiesterase inhibitor","is_touchstone":0,"pubchem_cid":"5673","chembl_id":"CHEMBL1367774","molregno":791658,"PubChem_ID":5673,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"vinpocetine","MOAclue":"Phosphodiesterase inhibitor; Sodium channel blocker","mergeMOA":"Sodium channel blocker; Phosphodiesterase inhibitor","t_gn_sym":"PDE1A; PDE1C; SCN10A","mergeTargets":"PDE1A; PDE1C; SCN10A","Ntar":3,"isLAD":true,"Target_pathway":"Axon guidance; Ca-dependent events; CaM pathway; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; DAG and IP3 signaling; Developmental Biology; G alpha (i) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; Hemostasis; Interaction between L1 and Ankyrins; Intracellular signaling by second messengers; L1CAM interactions; Muscle contraction; Nervous system development; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; PLC beta mediated events; Phase 0 - rapid depolarisation; Platelet homeostasis; Signal Transduction; Signaling by GPCR; cGMP effects"}
{"pert_id":"BRD-A28095882","pert_iname":"zonisamide","canonical_smiles":"CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4N","inchi_key":"KZFDKINRISJFCO-UHFFFAOYSA-N","target":"SCN11A; SCN1A; SCN2A; SCN3A; SCN4A; SCN5A; SCN9A; CA1; CA7; CA12","MOA":"Sodium channel blocker; T-type calcium channel blocker","is_touchstone":0,"pubchem_cid":"2143","chembl_id":"CHEMBL330957","molregno":193600,"PubChem_ID":2143,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"zonisamide","MOAclue":"Sodium channel blocker; T-type calcium channel blocker","mergeMOA":"Sodium channel blocker; T-type calcium channel blocker","t_gn_sym":"CA1; CA10; CA11; CA12; CA13; CA14; CA3; CA4; CA5A; CA5B; CA6; CA7; CA8; CA9; CACNA1G; CACNA1H; CACNA1I; MAOA; MAOB; SCN11A; SCN1A; SCN1B; SCN2A; SCN2B; SCN3A; SCN3B; SCN4A; SCN4B; SCN5A; SCN9A","mergeTargets":"SCN11A; SCN1A; SCN2A; SCN3A; SCN4A; SCN5A; SCN9A; CA1; CA7; CA12; CA10; CA11; CA13; CA14; CA3; CA4; CA5A; CA5B; CA6; CA8; CA9; CACNA1G; CACNA1H; CACNA1I; MAOA; MAOB; SCN1B; SCN2B; SCN3B; SCN4B","Ntar":30,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Axon guidance; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cardiac conduction; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Developmental Biology; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interaction between L1 and Ankyrins; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-4 and Interleukin-13 signaling; L1CAM interactions; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; O2/CO2 exchange in erythrocytes; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Regulation of gene expression by Hypoxia-inducible Factor; Reversible hydration of carbon dioxide; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K48300629","pert_iname":"zonisamide","canonical_smiles":"NS(=O)(=O)Cc1noc2ccccc12","inchi_key":"UBQNRHZMVUUOMG-UHFFFAOYSA-N","target":"SCN11A; SCN1A; SCN2A; SCN3A; SCN4A; SCN5A; SCN9A; CA1; CA7; CA12","MOA":"Sodium channel blocker; T-type calcium channel blocker","is_touchstone":0,"pubchem_cid":"2143","chembl_id":"CHEMBL330957","molregno":193600,"PubChem_ID":2143,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"zonisamide","MOAclue":"Sodium channel blocker; T-type calcium channel blocker","mergeMOA":"Sodium channel blocker; T-type calcium channel blocker","t_gn_sym":"CA1; CA10; CA11; CA12; CA13; CA14; CA3; CA4; CA5A; CA5B; CA6; CA7; CA8; CA9; CACNA1G; CACNA1H; CACNA1I; MAOA; MAOB; SCN11A; SCN1A; SCN1B; SCN2A; SCN2B; SCN3A; SCN3B; SCN4A; SCN4B; SCN5A; SCN9A","mergeTargets":"SCN11A; SCN1A; SCN2A; SCN3A; SCN4A; SCN5A; SCN9A; CA1; CA7; CA12; CA10; CA11; CA13; CA14; CA3; CA4; CA5A; CA5B; CA6; CA8; CA9; CACNA1G; CACNA1H; CACNA1I; MAOA; MAOB; SCN1B; SCN2B; SCN3B; SCN4B","Ntar":30,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Axon guidance; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cardiac conduction; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Developmental Biology; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interaction between L1 and Ankyrins; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-4 and Interleukin-13 signaling; L1CAM interactions; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; O2/CO2 exchange in erythrocytes; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Regulation of gene expression by Hypoxia-inducible Factor; Reversible hydration of carbon dioxide; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K34014345","pert_iname":"naproxol","canonical_smiles":"COc1ccc2cc(ccc2c1)[C@H](C)CO","inchi_key":"LTRANDSQVZFZDG-SNVBAGLBSA-N","target":"PTGS1; PTGS2","MOA":"Anti-inflammatory agent","is_touchstone":1,"pubchem_cid":"3032818","chembl_id":"CHEMBL2105135","molregno":1377405,"PubChem_ID":3032818,"pref_name":"NAPROXOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1970,"indication_class":"Analgesic; Antipyretic; Anti-Inflammatory","withdrawn_flag":0,"NameAliasMer":"naproxol","MOAclue":"Anti-inflammatory","mergeMOA":"Anti-inflammatory agent; Anti-inflammatory","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K72029282","pert_iname":"probucol","canonical_smiles":"CC(C)(Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C","inchi_key":"FYPMFJGVHOHGLL-UHFFFAOYSA-N","target":"ABCA1","MOA":"Atherogenesis inhibitor","is_touchstone":1,"pubchem_cid":"4912","chembl_id":"CHEMBL608","molregno":22641,"PubChem_ID":4912,"DrugBank_ID":"DB01599","pref_name":"PROBUCOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1977,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1970,"availability_type":0,"indication_class":"Antihyperlipidemic","withdrawn_flag":0,"mechanism_of_action":"ATP-binding cassette sub-family A member 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"probucol","MOAclue":"Atherogenesis inhibitor","mergeMOA":"Atherogenesis inhibitor; ATP-binding cassette sub-family A member 1 inhibitor","t_gn_sym":"ABCA1; ABCB11; APOA1; APOA2; APOB; APOE; CES1; CETP; SCARB1; SELE; VCAM1","mergeTargets":"ABCA1; ABCB11; APOA1; APOA2; APOB; APOE; CES1; CETP; SCARB1; SELE; VCAM1","Ntar":11,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Adaptive Immune System; Amyloid fiber formation; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Defective ABCA1 causes TGD; Defective ABCB11 causes PFIC2 and BRIC2; Disease; Disorders of transmembrane transporters; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Innate Immune System; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin-4 and Interleukin-13 signaling; LDL clearance; LDL remodeling; Membrane Trafficking; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear signaling by ERBB4; PPARA activates gene expression; Peptide hormone metabolism; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Scavenging of heme from plasma; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Toll-like Receptor Cascades; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport of small molecules; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-K75295174","pert_iname":"alisertib","canonical_smiles":"COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O","inchi_key":"ZLHFILGSQDJULK-UHFFFAOYSA-N","target":"AURKA","MOA":"Aurora kinase inhibitor","is_touchstone":1,"pubchem_cid":"24771867","chembl_id":"CHEMBL483158","molregno":520053,"PubChem_ID":24771867,"DrugBank_ID":"DB05220","pref_name":"ALISERTIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2011,"usan_stem":"-sertib","usan_stem_definition":"serine/threonine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Serine/threonine-protein kinase Aurora-A inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"alisertib","MOAclue":"Aurora kinase inhibitor","mergeMOA":"Aurora kinase inhibitor; Serine/threonine-protein kinase Aurora-A inhibitor","t_gn_sym":"AURKA","mergeTargets":"AURKA","Ntar":1,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Cell Cycle; Cell Cycle, Mitotic; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Interaction between PHLDA1 and AURKA; Metabolism of proteins; Mitotic G2-G2/M phases; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K31928526","pert_iname":"barasertib","canonical_smiles":"CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(O)(O)=O","inchi_key":"GBJVVSCPOBPEIT-UHFFFAOYSA-N","target":"AURKA; AURKB","MOA":"Aurora kinase inhibitor","NameAliasMer":"barasertib","MOAclue":"Aurora kinase inhibitor","mergeMOA":"Aurora kinase inhibitor","t_gn_sym":"AURKB; AURKC","mergeTargets":"AURKA; AURKB; AURKC","Ntar":3,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; EML4 and NUDC in mitotic spindle formation; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Interaction between PHLDA1 and AURKA; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K07881437","pert_iname":"danusertib","canonical_smiles":"CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1","inchi_key":"XKFTZKGMDDZMJI-HSZRJFAPSA-N","target":"FGFR1; NTRK1; RET; AURKA; AURKC; AURKB","MOA":"Aurora kinase inhibitor; Growth factor receptor inhibitor","is_touchstone":1,"pubchem_cid":"11442891","chembl_id":"CHEMBL402548","molregno":436278,"PubChem_ID":11442891,"DrugBank_ID":"DB11778","pref_name":"DANUSERTIB","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-sertib","usan_stem_definition":"serine/threonine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Serine/threonine-protein kinase Aurora inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Pan-Aurora kinase inhibitor","NameAliasMer":"danusertib","MOAclue":"Aurora kinase inhibitor; Growth factor receptor inhibitor","mergeMOA":"Aurora kinase inhibitor; Growth factor receptor inhibitor; Serine/threonine-protein kinase Aurora inhibitor","t_gn_sym":"AURKA; AURKB; AURKC; BCR; NTRK1; RET; SLK","mergeTargets":"FGFR1; NTRK1; RET; AURKA; AURKC; AURKB; BCR; SLK","Ntar":8,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; ARMS-mediated activation; AURKA Activation by TPX2; Activation of TRKA receptors; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Axon guidance; CDC42 GTPase cycle; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Constitutive Signaling by Aberrant PI3K in Cancer; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signaling of activated FGFR1; EML4 and NUDC in mitotic spindle formation; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c and Klotho ligand binding and activation; FGFR1c ligand binding and activation; FRS-mediated FGFR1 signaling; Frs2-mediated activation; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Insulin receptor signalling cascade; Interaction between PHLDA1 and AURKA; Intracellular signaling by second messengers; L1CAM interactions; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; NCAM signaling for neurite out-growth; NGF-independant TRKA activation; Negative regulation of FGFR1 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; PI-3K cascade:FGFR1; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC-gamma1 signalling; Phospholipase C-mediated cascade: FGFR1; Post-translational protein modification; Prolonged ERK activation events; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RNA Polymerase II Transcription; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; Retrograde neurotrophin signalling; SHC-mediated cascade:FGFR1; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signal transduction by L1; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 amplification mutants; Signaling by FGFR1 in disease; Signaling by Insulin receptor; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by activated point mutants of FGFR1; Signaling by cytosolic FGFR1 fusion mutants; Signaling by plasma membrane FGFR1 fusions; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRKA activation by NGF; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K31836715","pert_iname":"fisetin","canonical_smiles":"Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O","inchi_key":"XHEFDIBZLJXQHF-UHFFFAOYSA-N","target":"CDK6","MOA":"Aurora kinase inhibitor","NameAliasMer":"fisetin","mergeMOA":"Aurora kinase inhibitor","t_gn_sym":"CDK6; YARS","mergeTargets":"CDK6; YARS","Ntar":2,"isLAD":true,"Target_pathway":"Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cyclin D associated events in G1; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; G1 Phase; Gene expression (Transcription); Generic Transcription Pathway; Mitotic G1 phase and G1/S transition; Oncogene Induced Senescence; Oxidative Stress Induced Senescence; RNA Polymerase II Transcription; Regulation of RUNX1 Expression and Activity; Senescence-Associated Secretory Phenotype (SASP); Transcriptional regulation by RUNX1"}
{"pert_id":"BRD-K36740062","pert_iname":"GSK-1070916","canonical_smiles":"CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1","inchi_key":"QTBWCSQGBMPECM-UHFFFAOYSA-N","target":"AURKC; AURKB","MOA":"Aurora kinase inhibitor","is_touchstone":1,"pubchem_cid":"46885626","chembl_id":"CHEMBL1090479","molregno":622556,"PubChem_ID":46885626,"pref_name":"GSK-1070916","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Serine/threonine-protein kinase Aurora-B inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"GSK-1070916","MOAclue":"Aurora kinase inhibitor","mergeMOA":"Aurora kinase inhibitor; Serine/threonine-protein kinase Aurora-B inhibitor","t_gn_sym":"AURKA; AURKB; AURKC; CYP2D6; CYP3A4","mergeTargets":"AURKC; AURKB; AURKA; CYP2D6; CYP3A4","Ntar":5,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Aflatoxin activation and detoxification; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cytochrome P450 - arranged by substrate type; EML4 and NUDC in mitotic spindle formation; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; Fatty acids; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Interaction between PHLDA1 and AURKA; M Phase; Metabolism; Metabolism of lipids; Metabolism of proteins; Miscellaneous substrates; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Phase I - Functionalization of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Xenobiotics"}
{"pert_id":"BRD-K83972459","pert_iname":"JWE-035","canonical_smiles":"CCN1CCN(Cc2ccc(Nc3ncc4N(C)C(=O)c5ccccc5N(C)c4n3)cc2C(F)(F)F)CC1","inchi_key":"PXGLIUGVLBRUBV-UHFFFAOYSA-N","target":"AURKA","MOA":"Aurora kinase inhibitor","is_touchstone":1,"pubchem_cid":"57340671","NameAliasMer":"JWE-035","MOAclue":"Aurora kinase inhibitor","mergeMOA":"Aurora kinase inhibitor","t_gn_sym":"AURKA","mergeTargets":"AURKA","Ntar":1,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Cell Cycle; Cell Cycle, Mitotic; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Interaction between PHLDA1 and AURKA; Metabolism of proteins; Mitotic G2-G2/M phases; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K53665955","pert_iname":"MK-5108","canonical_smiles":"OC(=O)[C@@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](CC1)Oc1cccc(Cl)c1F","inchi_key":"LCVIRAZGMYMNNT-VVONHTQRSA-N","target":"AURKA; AURKB","MOA":"Aurora kinase inhibitor","is_touchstone":1,"pubchem_cid":"24748204","chembl_id":"CHEMBL3182444","molregno":1671735,"PubChem_ID":24748204,"pref_name":"MK-5108","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Serine/threonine-protein kinase Aurora-A inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"MK-5108","MOAclue":"Aurora kinase inhibitor","mergeMOA":"Aurora kinase inhibitor; Serine/threonine-protein kinase Aurora-A inhibitor","t_gn_sym":"AURKA; AURKB; AURKC","mergeTargets":"AURKA; AURKB; AURKC","Ntar":3,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; EML4 and NUDC in mitotic spindle formation; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Interaction between PHLDA1 and AURKA; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K77286328","pert_iname":"reversine","canonical_smiles":"C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[nH]cnc25","inchi_key":"ZFLJHSQHILSNCM-UHFFFAOYSA-N","target":"AURKB","MOA":"Aurora kinase inhibitor","is_touchstone":1,"pubchem_cid":"210332","chembl_id":"CHEMBL188343","molregno":315813,"PubChem_ID":210332,"DrugBank_ID":"DB07340","pref_name":"REVERSINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"reversine","MOAclue":"Aurora kinase inhibitor","mergeMOA":"Aurora kinase inhibitor","t_gn_sym":"ADORA3; AURKA; AURKB; INCENP; MAP2K1","mergeTargets":"AURKB; ADORA3; AURKA; INCENP; MAP2K1","Ntar":5,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Adenosine P1 receptors; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Axon guidance; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; EML4 and NUDC in mitotic spindle formation; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; Frs2-mediated activation; G alpha (i) signalling events; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Innate Immune System; Interaction between PHLDA1 and AURKA; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; L1CAM interactions; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative feedback regulation of MAPK pathway; Negative regulation of MAPK pathway; Nervous system development; Nucleotide-like (purinergic) receptors; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Post-translational protein modification; Prolonged ERK activation events; RAF activation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins"}
{"pert_id":"BRD-K71512533","pert_iname":"SNS-314","canonical_smiles":"Clc1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1","inchi_key":"FAYAUAZLLLJJGH-UHFFFAOYSA-N","target":"AURKA; AURKC; AURKB","MOA":"Aurora kinase inhibitor","is_touchstone":1,"pubchem_cid":"24995524","chembl_id":"CHEMBL482767","molregno":520055,"PubChem_ID":24995524,"DrugBank_ID":"DB06134","pref_name":"SNS-314","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Serine/threonine-protein kinase Aurora inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Pan-Aurora kinase inhibitor","NameAliasMer":"SNS-314","MOAclue":"Aurora kinase inhibitor","mergeMOA":"Aurora kinase inhibitor; Serine/threonine-protein kinase Aurora inhibitor","t_gn_sym":"AURKA; AURKB; AURKC","mergeTargets":"AURKA; AURKC; AURKB","Ntar":3,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; EML4 and NUDC in mitotic spindle formation; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Interaction between PHLDA1 and AURKA; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K72703948","pert_iname":"ZM-447439","canonical_smiles":"COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1","inchi_key":"OGNYUTNQZVRGMN-UHFFFAOYSA-N","target":"AURKA; AURKB","MOA":"Aurora kinase inhibitor","is_touchstone":1,"pubchem_cid":"9914412","chembl_id":"CHEMBL202721","molregno":341892,"PubChem_ID":9914412,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ZM-447439","MOAclue":"Aurora kinase inhibitor","mergeMOA":"Aurora kinase inhibitor","t_gn_sym":"AURKA; AURKB","mergeTargets":"AURKA; AURKB","Ntar":2,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; AURKA Activation by TPX2; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; EML4 and NUDC in mitotic spindle formation; FBXL7 down-regulates AURKA during mitotic entry and in early mitosis; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; Interaction between PHLDA1 and AURKA; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K90239174","pert_iname":"AMG-487","canonical_smiles":"CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1","inchi_key":"WQTKNBPCJKRYPA-OAQYLSRUSA-N","target":"CXCR3","MOA":"CCK receptor antagonist","NameAliasMer":"AMG-487","mergeMOA":"CCK receptor antagonist","mergeTargets":"CXCR3","Ntar":1,"isLAD":false,"Target_pathway":"Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A87983072","pert_iname":"benzotript","canonical_smiles":"OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1","inchi_key":"QJERBBQXOMUURJ-UHFFFAOYSA-N","target":"CCKAR; CCKBR","MOA":"CCK receptor antagonist","NameAliasMer":"benzotript","mergeMOA":"CCK receptor antagonist","mergeTargets":"CCKAR; CCKBR","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K31238592","pert_iname":"devazepide","canonical_smiles":"CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c4ccccc4)c5ccccc15","inchi_key":"NFHRQQKPEBFUJK-HSZRJFAPSA-N","target":"CCKAR","MOA":"CCK receptor antagonist","is_touchstone":1,"pubchem_cid":"443375","chembl_id":"CHEMBL9506","molregno":5535,"PubChem_ID":443375,"pref_name":"DEVAZEPIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1989,"usan_stem":"-azepide","usan_stem_definition":"cholecystokinin receptor antagonists","indication_class":"Antagonist (cholecystokinin)","withdrawn_flag":0,"NameAliasMer":"devazepide","MOAclue":"CCK receptor antagonist","mergeMOA":"CCK receptor antagonist","t_gn_sym":"CCKAR; CCKBR; GAST","mergeTargets":"CCKAR; CCKBR; GAST","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K07609981","pert_iname":"dexloxiglumide","canonical_smiles":"CCCCCN(CCCOC)C(=O)[C@@H](CCC(O)=O)NC(=O)c1ccc(Cl)c(Cl)c1","inchi_key":"QNQZBKQEIFTHFZ-GOSISDBHSA-N","target":"CCKAR","MOA":"CCK receptor antagonist","NameAliasMer":"dexloxiglumide","mergeMOA":"CCK receptor antagonist","t_gn_sym":"CCKAR","mergeTargets":"CCKAR","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A29854054","pert_iname":"lorglumide","canonical_smiles":"CCCCCN(CCCCC)C(=O)C(CCC(O)=O)NC(=O)c1ccc(Cl)c(Cl)c1","inchi_key":"IEKOTSCYBBDIJC-UHFFFAOYSA-N","target":"CCKAR; CCKBR","MOA":"CCK receptor antagonist","is_touchstone":0,"pubchem_cid":"23681233","chembl_id":"CHEMBL1255589","molregno":706100,"PubChem_ID":23681233,"pref_name":"LORGLUMIDE SODIUM","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"lorglumide","mergeMOA":"CCK receptor antagonist","mergeTargets":"CCKAR; CCKBR","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K33864865","pert_iname":"LY-225910","canonical_smiles":"CC(C)Oc1cccc(c1)-n1c(CCc2c[nH]c3ccc(Br)cc23)nc2ccccc2c1=O","inchi_key":"KUECXUACQOYKNB-UHFFFAOYSA-N","target":"CCKBR","MOA":"CCK receptor antagonist","is_touchstone":1,"pubchem_cid":"4355450","chembl_id":"CHEMBL37312","molregno":53562,"PubChem_ID":4355450,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LY-225910","MOAclue":"CCK receptor antagonist","mergeMOA":"CCK receptor antagonist","t_gn_sym":"CCKBR","mergeTargets":"CCKBR","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K24675965","pert_iname":"LY-288513","canonical_smiles":"Brc1ccc(NC(=O)N2NC(=O)[C@H]([C@@H]2c2ccccc2)c2ccccc2)cc1","inchi_key":"LMUQHXHWJWQXSD-PMACEKPBSA-N","target":"CCKBR","MOA":"CCK receptor antagonist","is_touchstone":1,"pubchem_cid":"2802894","chembl_id":"CHEMBL333081","molregno":194783,"PubChem_ID":2802894,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LY-288513","MOAclue":"CCK receptor antagonist","mergeMOA":"CCK receptor antagonist","t_gn_sym":"CCKBR","mergeTargets":"CCKBR","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A04352665","pert_iname":"maraviroc","canonical_smiles":"CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1","inchi_key":"GSNHKUDZZFZSJB-ILVMPNSOSA-N","target":"CCR5","MOA":"CCK receptor antagonist","is_touchstone":1,"pubchem_cid":"483407","chembl_id":"CHEMBL425618","molregno":358150,"PubChem_ID":483407,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"maraviroc","MOAclue":"CC chemokine receptor antagonist","mergeMOA":"CCK receptor antagonist; CC chemokine receptor antagonist","t_gn_sym":"CCR5; CYP3A5","mergeTargets":"CCR5; CYP3A5","Ntar":2,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Binding and entry of HIV virion; Biological oxidations; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Early Phase of HIV Life Cycle; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; HIV Infection; HIV Life Cycle; Immune System; Infectious disease; Interleukin-10 signaling; Metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Xenobiotics"}
{"pert_id":"BRD-K14175878","pert_iname":"MK-0812","canonical_smiles":"CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F","inchi_key":"MTMDXAIUENDNDL-RJSMDTJLSA-N","target":"CCR2","MOA":"CCK receptor antagonist","NameAliasMer":"MK-0812","mergeMOA":"CCK receptor antagonist","mergeTargets":"CCR2","Ntar":1,"isLAD":false,"Target_pathway":"Antimicrobial peptides; Beta defensins; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Defensins; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Innate Immune System; Interleukin-10 signaling; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-K82850175","pert_iname":"navarixin","canonical_smiles":"CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1","inchi_key":"RXIUEIPPLAFSDF-CYBMUJFWSA-N","target":"CXCR1; CXCR2","MOA":"CCK receptor antagonist","NameAliasMer":"navarixin","mergeMOA":"CCK receptor antagonist","t_gn_sym":"CXCR1; CXCR2; MADCAM1","mergeTargets":"CXCR1; CXCR2; MADCAM1","Ntar":3,"isLAD":false,"Target_pathway":"Adaptive Immune System; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Extracellular matrix organization; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Innate Immune System; Integrin cell surface interactions; Neutrophil degranulation; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K33240821","pert_iname":"plerixafor","canonical_smiles":"C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1","inchi_key":"YIQPUIGJQJDJOS-UHFFFAOYSA-N","target":"CXCR4","MOA":"CCK receptor antagonist","NameAliasMer":"plerixafor","mergeMOA":"CCK receptor antagonist","t_gn_sym":"CCR4; CXCR4","mergeTargets":"CXCR4; CCR4","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Binding and entry of HIV virion; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Disease; Early Phase of HIV Life Cycle; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; HIV Infection; HIV Life Cycle; Infectious disease; Nervous system development; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by ROBO receptors"}
{"pert_id":"BRD-A44863528","pert_iname":"proglumide","canonical_smiles":"CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)c1ccccc1","inchi_key":"DGMKFQYCZXERLX-UHFFFAOYSA-N","target":"CCKAR; CCKBR","MOA":"CCK receptor antagonist","is_touchstone":0,"pubchem_cid":"23677833","chembl_id":"CHEMBL1345380","molregno":769264,"PubChem_ID":23677833,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"proglumide","mergeMOA":"CCK receptor antagonist","t_gn_sym":"PPY","mergeTargets":"CCKAR; CCKBR; PPY","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K58486055","pert_iname":"reparixin","canonical_smiles":"CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(C)(=O)=O","inchi_key":"KQDRVXQXKZXMHP-LLVKDONJSA-N","target":"CXCR1; CXCR2","MOA":"CCK receptor antagonist","NameAliasMer":"reparixin","mergeMOA":"CCK receptor antagonist","t_gn_sym":"CXCR1; CXCR2","mergeTargets":"CXCR1; CXCR2","Ntar":2,"isLAD":false,"Target_pathway":"Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Innate Immune System; Neutrophil degranulation; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K87510569","pert_iname":"RS-504393","canonical_smiles":"Cc1oc(nc1CCN1CCC2(CC1)OC(=O)Nc1ccc(C)cc21)-c1ccccc1","inchi_key":"ODNICNWASXKNNQ-UHFFFAOYSA-N","target":"CCR2","MOA":"CCK receptor antagonist","is_touchstone":1,"pubchem_cid":"9953769","chembl_id":"CHEMBL134074","molregno":217337,"PubChem_ID":9953769,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RS-504393","MOAclue":"CC chemokine receptor antagonist","mergeMOA":"CCK receptor antagonist; CC chemokine receptor antagonist","t_gn_sym":"CCL2; CCR2","mergeTargets":"CCR2; CCL2","Ntar":2,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Antimicrobial peptides; Beta defensins; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Defensins; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; PERK regulates gene expression; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Unfolded Protein Response (UPR)"}
{"pert_id":"BRD-K61323504","pert_iname":"SB-225002","canonical_smiles":"Oc1cc(ccc1NC(=O)Nc1ccccc1Br)[N+]([O-])=O","inchi_key":"MQBZVUNNWUIPMK-UHFFFAOYSA-N","target":"CXCR2","MOA":"CCK receptor antagonist","is_touchstone":1,"pubchem_cid":"3854666","chembl_id":"CHEMBL239767","molregno":410017,"PubChem_ID":3854666,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-225002","MOAclue":"CC chemokine receptor antagonist","mergeMOA":"CCK receptor antagonist; CC chemokine receptor antagonist","t_gn_sym":"CXCR2","mergeTargets":"CXCR2","Ntar":1,"isLAD":false,"Target_pathway":"Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Innate Immune System; Neutrophil degranulation; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K35629949","pert_iname":"SR-27897","canonical_smiles":"OC(=O)Cn1c(cc2ccccc12)C(=O)Nc1nc(cs1)-c1ccccc1Cl","inchi_key":"ILNRQFBVVQUOLP-UHFFFAOYSA-N","target":"CCKAR","MOA":"CCK receptor antagonist","is_touchstone":1,"pubchem_cid":"122077","chembl_id":"CHEMBL249973","molregno":418097,"PubChem_ID":122077,"DrugBank_ID":"DB04867","pref_name":"LINTITRIPT","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"SR-27897","MOAclue":"CCK receptor antagonist","mergeMOA":"CCK receptor antagonist","t_gn_sym":"CCKAR","mergeTargets":"CCKAR","Ntar":1,"isLAD":true,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-M72442222","pert_iname":"vicriviroc","canonical_smiles":"COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F","inchi_key":"CNPVJJQCETWNEU-CYFREDJKSA-N","target":"CCR5","MOA":"CCK receptor antagonist","is_touchstone":1,"pubchem_cid":"73707391","NameAliasMer":"vicriviroc","MOAclue":"CC chemokine receptor antagonist","mergeMOA":"CCK receptor antagonist; CC chemokine receptor antagonist","t_gn_sym":"CCR5","mergeTargets":"CCR5","Ntar":1,"isLAD":false,"Target_pathway":"Binding and entry of HIV virion; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; Early Phase of HIV Life Cycle; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; HIV Infection; HIV Life Cycle; Immune System; Infectious disease; Interleukin-10 signaling; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-K84748119","pert_iname":"vicriviroc","canonical_smiles":"COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F","inchi_key":"CNPVJJQCETWNEU-CYFREDJKSA-N","target":"CCR5","MOA":"CCK receptor antagonist","is_touchstone":1,"pubchem_cid":"73707391","NameAliasMer":"vicriviroc","MOAclue":"CC chemokine receptor antagonist","mergeMOA":"CCK receptor antagonist; CC chemokine receptor antagonist","t_gn_sym":"CCR5","mergeTargets":"CCR5","Ntar":1,"isLAD":false,"Target_pathway":"Binding and entry of HIV virion; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; Early Phase of HIV Life Cycle; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; HIV Infection; HIV Life Cycle; Immune System; Infectious disease; Interleukin-10 signaling; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-K61177364","pert_iname":"NBI-27914","canonical_smiles":"CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl","inchi_key":"KNADXBVKFAUMCR-UHFFFAOYSA-N","target":"CRHR1","MOA":"CRF receptor antagonist","is_touchstone":1,"pubchem_cid":"176157","chembl_id":"CHEMBL45281","molregno":67247,"PubChem_ID":176157,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NBI-27914","MOAclue":"CRF receptor antagonist","mergeMOA":"CRF receptor antagonist","t_gn_sym":"CRHR1","mergeTargets":"CRHR1","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class B/2 (Secretin family receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K07220430","pert_iname":"cinnarizine","canonical_smiles":"C(/C=C/c1ccccc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4","inchi_key":"DERZBLKQOCDDDZ-JLHYYAGUSA-N","target":"HRH1","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"1547484","chembl_id":"CHEMBL43064","molregno":66311,"PubChem_ID":1547484,"pref_name":"CINNARIZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":-1,"indication_class":"Antihistaminic","withdrawn_flag":0,"mechanism_of_action":"Histamine H1 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Cinnarizine is an antihistaminic, a not competitive antagonist of the H1 receptors that, probably, also acts as sedative. Specifically, its mechanism of action seems to be double: 1) the block of the passage of Ionian Calcium from endolymph to the vestibular sensory cells, suppressing their function, 2) the vasodilatation, which ameliorates the blood flow and the metabolic availability in the vestibular nuclei, with the global result of a vestibular depression.","NameAliasMer":"cinnarizine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Histamine H1 receptor antagonist","t_gn_sym":"CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CHRM1; CHRM4; CHRM5; DRD1; HRH1","mergeTargets":"HRH1; CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CHRM1; CHRM4; CHRM5; DRD1","Ntar":12,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline,noradrenaline inhibits insulin secretion; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Muscarinic acetylcholine receptors; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A64297288","pert_iname":"amlodipine","canonical_smiles":"CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN","inchi_key":"HTIQEAQVCYTUBX-UHFFFAOYSA-N","target":"CACNA1C; CACNA1D; CACNA1S; CACNA2D1","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"2162","chembl_id":"CHEMBL1491","molregno":418414,"PubChem_ID":2162,"DrugBank_ID":"DB00381","pref_name":"AMLODIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1992,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1986,"availability_type":1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Antihypertensive; Anti-Anginal","withdrawn_flag":0,"NameAliasMer":"amlodipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"ABCG2; CA1; CACNA1B; CACNA1C; CACNA1D; CACNA1S; CACNA2D1; CACNA2D3; CACNB1; CACNB2; CYP2B6; SMPD1","mergeTargets":"CACNA1C; CACNA1D; CACNA1S; CACNA2D1; ABCG2; CA1; CACNA1B; CACNA2D3; CACNB1; CACNB2; CYP2B6; SMPD1","Ntar":12,"isLAD":false,"Target_pathway":"Abacavir transmembrane transport; Abacavir transport and metabolism; Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Biological oxidations; CYP2E1 reactions; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Developmental Biology; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Fatty acids; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Glycosphingolipid metabolism; Heme biosynthesis; Heme degradation; Immune System; Integration of energy metabolism; Interleukin-12 family signaling; Interleukin-12 signaling; Iron uptake and transport; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; O2/CO2 exchange in erythrocytes; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Reversible hydration of carbon dioxide; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signaling by Interleukins; Sphingolipid metabolism; Transmission across Chemical Synapses; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-A22032524","pert_iname":"amlodipine","canonical_smiles":"CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN","inchi_key":"HTIQEAQVCYTUBX-UHFFFAOYSA-N","target":"CACNA1C; CACNA1D; CACNA1S; CACNA2D1","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"2162","chembl_id":"CHEMBL1491","molregno":418414,"PubChem_ID":2162,"DrugBank_ID":"DB00381","pref_name":"AMLODIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1992,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1986,"availability_type":1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Antihypertensive; Anti-Anginal","withdrawn_flag":0,"NameAliasMer":"amlodipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"ABCG2; CA1; CACNA1B; CACNA1C; CACNA1D; CACNA1S; CACNA2D1; CACNA2D3; CACNB1; CACNB2; CYP2B6; SMPD1","mergeTargets":"CACNA1C; CACNA1D; CACNA1S; CACNA2D1; ABCG2; CA1; CACNA1B; CACNA2D3; CACNB1; CACNB2; CYP2B6; SMPD1","Ntar":12,"isLAD":false,"Target_pathway":"Abacavir transmembrane transport; Abacavir transport and metabolism; Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Biological oxidations; CYP2E1 reactions; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Developmental Biology; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Fatty acids; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Glycosphingolipid metabolism; Heme biosynthesis; Heme degradation; Immune System; Integration of energy metabolism; Interleukin-12 family signaling; Interleukin-12 signaling; Iron uptake and transport; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; O2/CO2 exchange in erythrocytes; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Reversible hydration of carbon dioxide; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signaling by Interleukins; Sphingolipid metabolism; Transmission across Chemical Synapses; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-A35519318","pert_iname":"benidipine","canonical_smiles":"COC(=O)C1[C@H](C(=C(C)N=C1C)C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)c4cccc(c4)[N+](=O)[O-]","inchi_key":"VATGWEZOSFWWCV-SKWHODKYSA-N","target":"CACNA1C; CACNA1G","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"656667","chembl_id":"CHEMBL2359165","molregno":1536354,"PubChem_ID":656667,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"benidipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"CACNA1B; CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; CYP3A5","mergeTargets":"CACNA1C; CACNA1G; CACNA1B; CACNA1D; CACNA1F; CACNA1H; CACNA1I; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; CYP3A5","Ntar":13,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Aflatoxin activation and detoxification; Axon guidance; Biological oxidations; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Transmission across Chemical Synapses; Xenobiotics"}
{"pert_id":"BRD-K19462402","pert_iname":"buflomedil","canonical_smiles":"COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1","inchi_key":"OWYLAEYXIQKAOL-UHFFFAOYSA-N","target":"ADRA1A","MOA":"Calcium channel blocker; Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"6420013","NameAliasMer":"buflomedil","MOAclue":"Adrenergic receptor antagonist; Calcium channel blocker","mergeMOA":"Calcium channel blocker; Adrenergic receptor antagonist","t_gn_sym":"CACNA1C","mergeTargets":"ADRA1A; CACNA1C","Ntar":2,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A07875874","pert_iname":"cilnidipine","canonical_smiles":"COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCC=Cc3ccccc3)C","inchi_key":"KJEBULYHNRNJTE-UHFFFAOYSA-N","target":"CACNA1B","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"5282138","chembl_id":"CHEMBL452076","molregno":451341,"PubChem_ID":5282138,"DrugBank_ID":"DB09232","pref_name":"CILNIDIPINE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","withdrawn_flag":0,"mechanism_of_action":"Voltage-gated L-type calcium channel blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Also active against N-type calcium channels which may contribute to additional organ protective effects.","NameAliasMer":"cilnidipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Voltage-gated L-type calcium channel blocker","t_gn_sym":"CACNA1B; CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4","mergeTargets":"CACNA1B; CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4","Ntar":9,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A02743701","pert_iname":"cilnidipine","canonical_smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCC=Cc1ccccc1","inchi_key":"KJEBULYHNRNJTE-DHZHZOJOSA-N","target":"CACNA1B","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"5282138","chembl_id":"CHEMBL452076","molregno":451341,"PubChem_ID":5282138,"DrugBank_ID":"DB09232","pref_name":"CILNIDIPINE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","withdrawn_flag":0,"mechanism_of_action":"Voltage-gated L-type calcium channel blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Also active against N-type calcium channels which may contribute to additional organ protective effects.","NameAliasMer":"cilnidipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Voltage-gated L-type calcium channel blocker","t_gn_sym":"CACNA1B; CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4","mergeTargets":"CACNA1B; CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4","Ntar":9,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K74927006","pert_iname":"cinnarizine","canonical_smiles":"C(C=Cc1ccccc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1","inchi_key":"DERZBLKQOCDDDZ-UHFFFAOYSA-N","target":"HRH1","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"1547484","chembl_id":"CHEMBL43064","molregno":66311,"PubChem_ID":1547484,"pref_name":"CINNARIZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":-1,"indication_class":"Antihistaminic","withdrawn_flag":0,"mechanism_of_action":"Histamine H1 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Cinnarizine is an antihistaminic, a not competitive antagonist of the H1 receptors that, probably, also acts as sedative. Specifically, its mechanism of action seems to be double: 1) the block of the passage of Ionian Calcium from endolymph to the vestibular sensory cells, suppressing their function, 2) the vasodilatation, which ameliorates the blood flow and the metabolic availability in the vestibular nuclei, with the global result of a vestibular depression.","NameAliasMer":"cinnarizine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Histamine H1 receptor antagonist","t_gn_sym":"CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CHRM1; CHRM4; CHRM5; DRD1; HRH1","mergeTargets":"HRH1; CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CHRM1; CHRM4; CHRM5; DRD1","Ntar":12,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline,noradrenaline inhibits insulin secretion; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Muscarinic acetylcholine receptors; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A01563671","pert_iname":"cleviprex","canonical_smiles":"CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC","inchi_key":"KPBZROQVTHLCDU-UHFFFAOYSA-N","target":"CACNA1C; CACNA1D; CACNA1F; CACNA1S","MOA":"Calcium channel blocker","NameAliasMer":"cleviprex","mergeMOA":"Calcium channel blocker","mergeTargets":"CACNA1C; CACNA1D; CACNA1F; CACNA1S","Ntar":4,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea"}
{"pert_id":"BRD-K81272440","pert_iname":"dantrolene","canonical_smiles":"[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)NC2=O)o1","inchi_key":"OZOMQRBLCMDCEG-VIZOYTHASA-N","target":"RYR1","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"32731","NameAliasMer":"dantrolene","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"MB; RYR1; RYR3","mergeTargets":"RYR1; MB; RYR3","Ntar":3,"isLAD":false,"Target_pathway":"Cardiac conduction; Intracellular oxygen transport; Ion channel transport; Ion homeostasis; Muscle contraction; Stimuli-sensing channels; Transport of small molecules"}
{"pert_id":"BRD-K31333309","pert_iname":"dantrolene","canonical_smiles":"[O-][N+](=O)c1ccc(cc1)c2ccc(C=NN3CC(=O)NC3=O)o2","inchi_key":"OZOMQRBLCMDCEG-UHFFFAOYSA-N","target":"RYR1","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"32731","NameAliasMer":"dantrolene","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"MB; RYR1; RYR3","mergeTargets":"RYR1; MB; RYR3","Ntar":3,"isLAD":false,"Target_pathway":"Cardiac conduction; Intracellular oxygen transport; Ion channel transport; Ion homeostasis; Muscle contraction; Stimuli-sensing channels; Transport of small molecules"}
{"pert_id":"BRD-K24023109","pert_iname":"diltiazem","canonical_smiles":"COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O","inchi_key":"HSUGRBWQSSZJOP-RTWAWAEBSA-N","target":"CACNA1C","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"39186","chembl_id":"CHEMBL23","molregno":1278,"PubChem_ID":39186,"DrugBank_ID":"DB00343","pref_name":"DILTIAZEM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1977,"availability_type":1,"usan_stem":"-tiazem","usan_stem_definition":"calcium channel blockers (diltiazem type)","indication_class":"Antihypertensive,Vasodilator (coronary)","withdrawn_flag":0,"NameAliasMer":"diltiazem","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"CACNA1C; CACNA1S; CACNA2D1; CACNG1; CYP3A5; CYP3A7; EDN1; HTR3A; KCNA5","mergeTargets":"CACNA1C; CACNA1S; CACNA2D1; CACNG1; CYP3A5; CYP3A7; EDN1; HTR3A; KCNA5","Ntar":9,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Aflatoxin activation and detoxification; Axon guidance; Biological oxidations; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Developmental Biology; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Peptide ligand-binding receptors; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Potassium Channels; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K81029756","pert_iname":"diltiazem","canonical_smiles":"COc1ccc(cc1)[C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)C","inchi_key":"HSUGRBWQSSZJOP-LEWJYISDSA-N","target":"CACNA1C","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"39186","chembl_id":"CHEMBL23","molregno":1278,"PubChem_ID":39186,"DrugBank_ID":"DB00343","pref_name":"DILTIAZEM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1977,"availability_type":1,"usan_stem":"-tiazem","usan_stem_definition":"calcium channel blockers (diltiazem type)","indication_class":"Antihypertensive,Vasodilator (coronary)","withdrawn_flag":0,"NameAliasMer":"diltiazem","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"CACNA1C; CACNA1S; CACNA2D1; CACNG1; CYP3A5; CYP3A7; EDN1; HTR3A; KCNA5","mergeTargets":"CACNA1C; CACNA1S; CACNA2D1; CACNG1; CYP3A5; CYP3A7; EDN1; HTR3A; KCNA5","Ntar":9,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Aflatoxin activation and detoxification; Axon guidance; Biological oxidations; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Developmental Biology; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Peptide ligand-binding receptors; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Potassium Channels; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-A69636825","pert_iname":"diltiazem","canonical_smiles":"COc1ccc(cc1)C1Sc2ccccc2N(CCN(C)C)C(=O)C1OC(C)=O","inchi_key":"HSUGRBWQSSZJOP-UHFFFAOYSA-N","target":"CACNA1C","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"39186","chembl_id":"CHEMBL23","molregno":1278,"PubChem_ID":39186,"DrugBank_ID":"DB00343","pref_name":"DILTIAZEM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1977,"availability_type":1,"usan_stem":"-tiazem","usan_stem_definition":"calcium channel blockers (diltiazem type)","indication_class":"Antihypertensive,Vasodilator (coronary)","withdrawn_flag":0,"NameAliasMer":"diltiazem","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"CACNA1C; CACNA1S; CACNA2D1; CACNG1; CYP3A5; CYP3A7; EDN1; HTR3A; KCNA5","mergeTargets":"CACNA1C; CACNA1S; CACNA2D1; CACNG1; CYP3A5; CYP3A7; EDN1; HTR3A; KCNA5","Ntar":9,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Aflatoxin activation and detoxification; Axon guidance; Biological oxidations; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Developmental Biology; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Peptide ligand-binding receptors; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Potassium Channels; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-A30815329","pert_iname":"felodipine","canonical_smiles":"CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC","inchi_key":"RZTAMFZIAATZDJ-UHFFFAOYSA-N","target":"NR3C2; CACNA1C; CACNA1D; CACNA1S","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"3333","chembl_id":"CHEMBL1480","molregno":405365,"PubChem_ID":3333,"DrugBank_ID":"DB01023","pref_name":"FELODIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1991,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1985,"availability_type":1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Vasodilator","withdrawn_flag":0,"mechanism_of_action":"Mineralocorticoid receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"felodipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Mineralocorticoid receptor antagonist","t_gn_sym":"CACNA1C; CACNA1D; CACNA1H; CACNA1S; CACNA2D1; CACNA2D2; CACNB2; CALM1; CALM2; CALM3; CFTR; NR3C2; PDE1A; PDE1B; TNNC1; TNNC2","mergeTargets":"NR3C2; CACNA1C; CACNA1D; CACNA1S; CACNA1H; CACNA2D1; CACNA2D2; CACNB2; CALM1; CALM2; CALM3; CFTR; PDE1A; PDE1B; TNNC1; TNNC2","Ntar":16,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Adrenaline,noradrenaline inhibits insulin secretion; Aggrephagy; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Autophagy; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Clathrin-mediated endocytosis; DAG and IP3 signaling; DARPP-32 events; Defective CFTR causes cystic fibrosis; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Disorders of transmembrane transporters; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Integration of energy metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Late endosomal microautophagy; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Presynaptic depolarization and calcium channel opening; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Selective autophagy; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Striated Muscle Contraction; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Ub-specific processing proteases; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; cGMP effects; eNOS activation"}
{"pert_id":"BRD-K29582677","pert_iname":"flunarizine","canonical_smiles":"Fc1ccc(cc1)C(N1CCN(CC=Cc2ccccc2)CC1)c1ccc(F)cc1","inchi_key":"SMANXXCATUTDDT-QPJJXVBHSA-N","target":"CACNA1H; CACNA1G","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"941361","chembl_id":"CHEMBL30008","molregno":38764,"PubChem_ID":941361,"DrugBank_ID":"DB04841","pref_name":"FLUNARIZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1970,"availability_type":-1,"indication_class":"Vasodilator","withdrawn_flag":0,"NameAliasMer":"flunarizine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"CACNA1G; CACNA1H; CACNA1I; CALM1; CALM2; CALM3; CYP2J2; HRH1","mergeTargets":"CACNA1H; CACNA1G; CACNA1I; CALM1; CALM2; CALM3; CYP2J2; HRH1","Ntar":8,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Arachidonic acid metabolism; Axon guidance; Beta-catenin independent WNT signaling; Biological oxidations; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; DAG and IP3 signaling; DARPP-32 events; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fatty acid metabolism; Fatty acids; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (q) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Histamine receptors; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; Xenobiotics; eNOS activation"}
{"pert_id":"BRD-K12184470","pert_iname":"flunarizine","canonical_smiles":"Fc1ccc(cc1)C(N2CCN(CC=Cc3ccccc3)CC2)c4ccc(F)cc4","inchi_key":"SMANXXCATUTDDT-UHFFFAOYSA-N","target":"CACNA1H; CACNA1G","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"941361","chembl_id":"CHEMBL30008","molregno":38764,"PubChem_ID":941361,"DrugBank_ID":"DB04841","pref_name":"FLUNARIZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1970,"availability_type":-1,"indication_class":"Vasodilator","withdrawn_flag":0,"NameAliasMer":"flunarizine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"CACNA1G; CACNA1H; CACNA1I; CALM1; CALM2; CALM3; CYP2J2; HRH1","mergeTargets":"CACNA1H; CACNA1G; CACNA1I; CALM1; CALM2; CALM3; CYP2J2; HRH1","Ntar":8,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Arachidonic acid metabolism; Axon guidance; Beta-catenin independent WNT signaling; Biological oxidations; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; DAG and IP3 signaling; DARPP-32 events; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fatty acid metabolism; Fatty acids; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (q) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Histamine receptors; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; Xenobiotics; eNOS activation"}
{"pert_id":"BRD-K62737565","pert_iname":"gabapentin","canonical_smiles":"NCC1(CC(O)=O)CCCCC1","inchi_key":"UGJMXCAKCUNAIE-UHFFFAOYSA-N","target":"CACNA1B; CACNA2D1; CACNA2D2","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"3446","NameAliasMer":"gabapentin","mergeMOA":"Calcium channel blocker","t_gn_sym":"ADORA1; BCAT1; BCAT2; CACNA1B; CACNA2D1; CACNA2D2; GABBR1; GABBR2; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A; GRIN3B","mergeTargets":"CACNA1B; CACNA2D1; CACNA2D2; ADORA1; BCAT1; BCAT2; GABBR1; GABBR2; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A; GRIN3B","Ntar":15,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Activation of NMDA receptors and postsynaptic events; Adenosine P1 receptors; Adrenaline,noradrenaline inhibits insulin secretion; Assembly and cell surface presentation of NMDA receptors; Axon guidance; Branched-chain amino acid catabolism; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Class C/3 (Metabotropic glutamate/pheromone receptors); Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; G alpha (i) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Inwardly rectifying K+ channels; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of amino acids and derivatives; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nucleotide-like (purinergic) receptors; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Post NMDA receptor activation events; Potassium Channels; Presynaptic depolarization and calcium channel opening; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by GPCR; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-A90799790","pert_iname":"isradipine","canonical_smiles":"COC(=O)C1=C(C)NC(C)=C(C1c1cccc2nonc12)C(=O)OC(C)C","inchi_key":"HMJIYCCIJYRONP-UHFFFAOYSA-N","target":"CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNA2D1","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"3784","chembl_id":"CHEMBL1648","molregno":486789,"PubChem_ID":3784,"DrugBank_ID":"DB00270","pref_name":"ISRADIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1990,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Antagonist (calcium channel)","withdrawn_flag":0,"mechanism_of_action":"Voltage-gated L-type calcium channel blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"isradipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Voltage-gated L-type calcium channel blocker","t_gn_sym":"CACNA1C; CACNA1D; CACNA1F; CACNA1H; CACNA1S; CACNA2D1; CACNA2D2; CACNB2","mergeTargets":"CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNA2D1; CACNA1H; CACNA2D2; CACNB2","Ntar":8,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A69927616","pert_iname":"isradipine","canonical_smiles":"COC(=O)C1C(C(=C(C)N=C1C)C(=O)OC(C)C)c2cccc3nonc23","inchi_key":"QVGAECMHUSHDCG-UHFFFAOYSA-N","target":"CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNA2D1","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"3784","chembl_id":"CHEMBL1648","molregno":486789,"PubChem_ID":3784,"DrugBank_ID":"DB00270","pref_name":"ISRADIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1990,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Antagonist (calcium channel)","withdrawn_flag":0,"mechanism_of_action":"Voltage-gated L-type calcium channel blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"isradipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Voltage-gated L-type calcium channel blocker","t_gn_sym":"CACNA1C; CACNA1D; CACNA1F; CACNA1H; CACNA1S; CACNA2D1; CACNA2D2; CACNB2","mergeTargets":"CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNA2D1; CACNA1H; CACNA2D2; CACNB2","Ntar":8,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K43586850","pert_iname":"lacidipine","canonical_smiles":"CCOC(=O)C1=C(C)NC(C)=C(C1c1ccccc1C=CC(=O)OC(C)(C)C)C(=O)OCC","inchi_key":"GKQPCPXONLDCMU-CCEZHUSRSA-N","target":"CACNA1C","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"5311217","chembl_id":"CHEMBL460291","molregno":453548,"PubChem_ID":5311217,"DrugBank_ID":"DB09236","pref_name":"LACIDIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1989,"availability_type":-1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Antihypertensive","withdrawn_flag":0,"NameAliasMer":"lacidipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4","mergeTargets":"CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4","Ntar":8,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K05851096","pert_iname":"lacidipine","canonical_smiles":"CCOC(=O)C1=C(C)NC(C)=C(C1c1ccccc1C=CC(=O)OC(C)(C)C)C(=O)OCC","inchi_key":"GKQPCPXONLDCMU-UHFFFAOYSA-N","target":"CACNA1C","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"5311217","chembl_id":"CHEMBL460291","molregno":453548,"PubChem_ID":5311217,"DrugBank_ID":"DB09236","pref_name":"LACIDIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1989,"availability_type":-1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Antihypertensive","withdrawn_flag":0,"NameAliasMer":"lacidipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4","mergeTargets":"CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4","Ntar":8,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A52282606","pert_iname":"lacidipine","canonical_smiles":"CCOC(=O)C1C(C(=C(C)N=C1C)C(=O)OCC)c2ccccc2/C=C/C(=O)OC(C)(C)C","inchi_key":"BGYJFSXPRMOZJK-CCEZHUSRSA-N","target":"CACNA1C","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"5311217","chembl_id":"CHEMBL460291","molregno":453548,"PubChem_ID":5311217,"DrugBank_ID":"DB09236","pref_name":"LACIDIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1989,"availability_type":-1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Antihypertensive","withdrawn_flag":0,"NameAliasMer":"lacidipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4","mergeTargets":"CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4","Ntar":8,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K49404994","pert_iname":"levetiracetam","canonical_smiles":"CC[C@H](N1CCCC1=O)C(N)=O","inchi_key":"HPHUVLMMVZITSG-LURJTMIESA-N","target":"CACNA1B; SV2A","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"5284583","chembl_id":"CHEMBL1286","molregno":252155,"PubChem_ID":5284583,"DrugBank_ID":"DB01202","pref_name":"LEVETIRACETAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1999,"availability_type":1,"usan_stem":"-racetam","usan_stem_definition":"nootropes (piracetam type)","withdrawn_flag":0,"mechanism_of_action":"Synaptic vesicle glycoprotein 2A modulator","action_type":"MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"levetiracetam","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Synaptic vesicle glycoprotein 2A modulator","t_gn_sym":"CACNA1B; SCN1A; SV2A","mergeTargets":"CACNA1B; SV2A; SCN1A","Ntar":3,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Disease; Infectious disease; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Neuronal System; Neurotoxicity of clostridium toxins; Phase 0 - rapid depolarisation; Presynaptic depolarization and calcium channel opening; Toxicity of botulinum toxin type A (botA); Toxicity of botulinum toxin type D (botD); Toxicity of botulinum toxin type E (botE); Toxicity of botulinum toxin type F (botF); Transmission across Chemical Synapses; Uptake and actions of bacterial toxins"}
{"pert_id":"BRD-A90695733","pert_iname":"manidipine","canonical_smiles":"COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCCN1CCN(CC1)C(c1ccccc1)c1ccccc1","inchi_key":"ANEBWFXPVPTEET-UHFFFAOYSA-N","target":"CACNA1C","MOA":"Calcium channel blocker","NameAliasMer":"manidipine","mergeMOA":"Calcium channel blocker","t_gn_sym":"CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; EDN1","mergeTargets":"CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; EDN1","Ntar":12,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Peptide ligand-binding receptors; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A32949107","pert_iname":"MRS-1845","canonical_smiles":"COC(=O)C1=C(C)N(CC#C)C(=C(C1c2cccc(c2)n3oo3)C(=O)CCO)C","inchi_key":"VNIMHBLANIQWNY-UHFFFAOYSA-N","target":"ORAI1","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"5202074","NameAliasMer":"MRS-1845","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"ORAI1","mergeTargets":"ORAI1","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Cardiac conduction; Elevation of cytosolic Ca2+ levels; Hemostasis; Immune System; Ion homeostasis; Muscle contraction; Platelet calcium homeostasis; Platelet homeostasis; Signaling by the B Cell Receptor (BCR)"}
{"pert_id":"BRD-A63445921","pert_iname":"nicardipine","canonical_smiles":"COC(=O)C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCCN(C)Cc1ccccc1","inchi_key":"UXVSDVSUISWXKD-UHFFFAOYSA-N","target":"CACNA1C","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"4474","chembl_id":"CHEMBL1484","molregno":407549,"PubChem_ID":4474,"DrugBank_ID":"DB00622","pref_name":"NICARDIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1988,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1979,"availability_type":1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Vasodilator","withdrawn_flag":0,"NameAliasMer":"nicardipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"ADORA3; ADRA1A; ADRA1B; ADRA1D; CACNA1C; CACNA1D; CACNA2D1; CACNB2; CALM1; CALM2; CALM3; CHRM1; CHRM4; CHRM5; PDE1A; PDE1B","mergeTargets":"CACNA1C; ADORA3; ADRA1A; ADRA1B; ADRA1D; CACNA1D; CACNA2D1; CACNB2; CALM1; CALM2; CALM3; CHRM1; CHRM4; CHRM5; PDE1A; PDE1B","Ntar":16,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Adenosine P1 receptors; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); DAG and IP3 signaling; DARPP-32 events; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Integration of energy metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscarinic acetylcholine receptors; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nitric oxide stimulates guanylate cyclase; Nucleotide-like (purinergic) receptors; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Presynaptic depolarization and calcium channel opening; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; cGMP effects; eNOS activation"}
{"pert_id":"BRD-A26711594","pert_iname":"nicardipine","canonical_smiles":"COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCCN(C)Cc1ccccc1","inchi_key":"ZBBHBTPTTSWHBA-UHFFFAOYSA-N","target":"CACNA1C","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"4474","chembl_id":"CHEMBL1484","molregno":407549,"PubChem_ID":4474,"DrugBank_ID":"DB00622","pref_name":"NICARDIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1988,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1979,"availability_type":1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Vasodilator","withdrawn_flag":0,"NameAliasMer":"nicardipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"ADORA3; ADRA1A; ADRA1B; ADRA1D; CACNA1C; CACNA1D; CACNA2D1; CACNB2; CALM1; CALM2; CALM3; CHRM1; CHRM4; CHRM5; PDE1A; PDE1B","mergeTargets":"CACNA1C; ADORA3; ADRA1A; ADRA1B; ADRA1D; CACNA1D; CACNA2D1; CACNB2; CALM1; CALM2; CALM3; CHRM1; CHRM4; CHRM5; PDE1A; PDE1B","Ntar":16,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Adenosine P1 receptors; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); DAG and IP3 signaling; DARPP-32 events; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Integration of energy metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscarinic acetylcholine receptors; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nitric oxide stimulates guanylate cyclase; Nucleotide-like (purinergic) receptors; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Presynaptic depolarization and calcium channel opening; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; cGMP effects; eNOS activation"}
{"pert_id":"BRD-K96354014","pert_iname":"nifedipine","canonical_smiles":"COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC","inchi_key":"HYIMSNHJOBLJNT-UHFFFAOYSA-N","target":"CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNA2D1","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"4485","chembl_id":"CHEMBL193","molregno":419596,"PubChem_ID":4485,"DrugBank_ID":"DB01115","pref_name":"NIFEDIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1973,"availability_type":1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Vasodilator (coronary)","withdrawn_flag":0,"mechanism_of_action":"Voltage-gated L-type calcium channel blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"nifedipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Voltage-gated L-type calcium channel blocker","t_gn_sym":"ABCG2; CACNA1C; CACNA1D; CACNA1F; CACNA1H; CACNA1S; CACNA2D1; CACNB2; CALM1; CALM2; CALM3; CYP2C9; CYP3A5; EDN1; GLRA1; GLRA3; GLRB; KCNA1; KCNA5; NR1I2; TRPM3","mergeTargets":"CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNA2D1; ABCG2; CACNA1H; CACNB2; CALM1; CALM2; CALM3; CYP2C9; CYP3A5; EDN1; GLRA1; GLRA3; GLRB; KCNA1; KCNA5; NR1I2; TRPM3","Ntar":21,"isLAD":false,"Target_pathway":"Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Adrenaline,noradrenaline inhibits insulin secretion; Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Arachidonic acid metabolism; Axon guidance; Beta-catenin independent WNT signaling; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; CYP2E1 reactions; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; DAG and IP3 signaling; DARPP-32 events; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (q) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Heme biosynthesis; Heme degradation; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Integration of energy metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Iron uptake and transport; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of porphyrins; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Receptor transcription pathway; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Peptide ligand-binding receptors; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Potassium Channels; Presynaptic depolarization and calcium channel opening; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of IP3 and IP4 in the cytosol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TRP channels; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; Voltage gated Potassium channels; Xenobiotics; eNOS activation"}
{"pert_id":"BRD-A30977374","pert_iname":"nifedipine","canonical_smiles":"COC(=O)C1C(C(=C(C)N=C1C)C(=O)OC)c2ccccc2[N+](=O)[O-]","inchi_key":"OSUCQKNXQBPLDG-UHFFFAOYSA-N","target":"CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNA2D1","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"4485","chembl_id":"CHEMBL193","molregno":419596,"PubChem_ID":4485,"DrugBank_ID":"DB01115","pref_name":"NIFEDIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1973,"availability_type":1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Vasodilator (coronary)","withdrawn_flag":0,"mechanism_of_action":"Voltage-gated L-type calcium channel blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"nifedipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Voltage-gated L-type calcium channel blocker","t_gn_sym":"ABCG2; CACNA1C; CACNA1D; CACNA1F; CACNA1H; CACNA1S; CACNA2D1; CACNB2; CALM1; CALM2; CALM3; CYP2C9; CYP3A5; EDN1; GLRA1; GLRA3; GLRB; KCNA1; KCNA5; NR1I2; TRPM3","mergeTargets":"CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNA2D1; ABCG2; CACNA1H; CACNB2; CALM1; CALM2; CALM3; CYP2C9; CYP3A5; EDN1; GLRA1; GLRA3; GLRB; KCNA1; KCNA5; NR1I2; TRPM3","Ntar":21,"isLAD":false,"Target_pathway":"Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Adrenaline,noradrenaline inhibits insulin secretion; Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Arachidonic acid metabolism; Axon guidance; Beta-catenin independent WNT signaling; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; CYP2E1 reactions; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; DAG and IP3 signaling; DARPP-32 events; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (q) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Heme biosynthesis; Heme degradation; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Integration of energy metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Iron uptake and transport; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of porphyrins; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Receptor transcription pathway; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Peptide ligand-binding receptors; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Potassium Channels; Presynaptic depolarization and calcium channel opening; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of IP3 and IP4 in the cytosol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TRP channels; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; Voltage gated Potassium channels; Xenobiotics; eNOS activation"}
{"pert_id":"BRD-A43331270","pert_iname":"niguldipine","canonical_smiles":"CCCN1C(C)=C(C(c2cccc(c2)[N+]([O-])=O)C(C(=O)ON2CCC(CC2)(c2ccccc2)c2ccccc2)=C1C)C(=O)OC","inchi_key":"SLTFTBXXKKDMPA-UHFFFAOYSA-N","target":"ADRA1A; CACNA1C","MOA":"Calcium channel blocker; Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"71317558","NameAliasMer":"niguldipine","MOAclue":"Calcium channel blocker; Adrenergic receptor antagonist","mergeMOA":"Calcium channel blocker; Adrenergic receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; CACNA1C","mergeTargets":"ADRA1A; CACNA1C; ADRA1B; ADRA1D","Ntar":4,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A62336480","pert_iname":"niguldipine","canonical_smiles":"COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C","inchi_key":"SVJMLYUFVDMUHP-UHFFFAOYSA-N","target":"ADRA1A; CACNA1C","MOA":"Calcium channel blocker; Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"71317558","NameAliasMer":"niguldipine","MOAclue":"Calcium channel blocker; Adrenergic receptor antagonist","mergeMOA":"Calcium channel blocker; Adrenergic receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; CACNA1C","mergeTargets":"ADRA1A; CACNA1C; ADRA1B; ADRA1D","Ntar":4,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A84687895","pert_iname":"nilvadipine","canonical_smiles":"COC(=O)C1=C(NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)C)C#N","inchi_key":"FAIIFDPAEUKBEP-UHFFFAOYSA-N","target":"CACNA1C; CACNA1D","MOA":"Calcium channel blocker","NameAliasMer":"nilvadipine","mergeMOA":"Calcium channel blocker","t_gn_sym":"CACNA1C; CACNA1D; CACNA1S; CACNA2D1; CACNA2D3; CACNB2","mergeTargets":"CACNA1C; CACNA1D; CACNA1S; CACNA2D1; CACNA2D3; CACNB2","Ntar":6,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A58048407","pert_iname":"nimodipine","canonical_smiles":"COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)C","inchi_key":"UIAGMCDKSXEBJQ-UHFFFAOYSA-N","target":"NR3C2; CACNA1C; CACNA1D; CACNA1F; CACNA1S","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"4497","chembl_id":"CHEMBL1428","molregno":365248,"PubChem_ID":4497,"DrugBank_ID":"DB00393","pref_name":"NIMODIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1988,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1979,"availability_type":1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Vasodilator","withdrawn_flag":0,"mechanism_of_action":"Mineralocorticoid receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"nimodipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Mineralocorticoid receptor antagonist","t_gn_sym":"AHR; CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; CFTR; NR3C2","mergeTargets":"NR3C2; CACNA1C; CACNA1D; CACNA1F; CACNA1S; AHR; CACNB1; CACNB2; CACNB3; CACNB4; CFTR","Ntar":11,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Adrenaline,noradrenaline inhibits insulin secretion; Aggrephagy; Aryl hydrocarbon receptor signalling; Autophagy; Axon guidance; Biological oxidations; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Defective CFTR causes cystic fibrosis; Deubiquitination; Developmental Biology; Disease; Disorders of transmembrane transporters; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Integration of energy metabolism; Late endosomal microautophagy; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Nuclear Receptor transcription pathway; PPARA activates gene expression; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Post-translational protein modification; Presynaptic depolarization and calcium channel opening; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; RNA Polymerase II Transcription; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Selective autophagy; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-A24891640","pert_iname":"nimodipine","canonical_smiles":"COCCOC(=O)C1C(C(=C(C)N=C1C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-]","inchi_key":"BAARDDGSQHXDDB-UHFFFAOYSA-N","target":"NR3C2; CACNA1C; CACNA1D; CACNA1F; CACNA1S","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"4497","chembl_id":"CHEMBL1428","molregno":365248,"PubChem_ID":4497,"DrugBank_ID":"DB00393","pref_name":"NIMODIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1988,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1979,"availability_type":1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Vasodilator","withdrawn_flag":0,"mechanism_of_action":"Mineralocorticoid receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"nimodipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Mineralocorticoid receptor antagonist","t_gn_sym":"AHR; CACNA1C; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; CFTR; NR3C2","mergeTargets":"NR3C2; CACNA1C; CACNA1D; CACNA1F; CACNA1S; AHR; CACNB1; CACNB2; CACNB3; CACNB4; CFTR","Ntar":11,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Adrenaline,noradrenaline inhibits insulin secretion; Aggrephagy; Aryl hydrocarbon receptor signalling; Autophagy; Axon guidance; Biological oxidations; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Defective CFTR causes cystic fibrosis; Deubiquitination; Developmental Biology; Disease; Disorders of transmembrane transporters; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Integration of energy metabolism; Late endosomal microautophagy; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Nuclear Receptor transcription pathway; PPARA activates gene expression; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Post-translational protein modification; Presynaptic depolarization and calcium channel opening; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; RNA Polymerase II Transcription; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Selective autophagy; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-A84465106","pert_iname":"nisoldipine","canonical_smiles":"COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C","inchi_key":"VKQFCGNPDRICFG-UHFFFAOYSA-N","target":"CACNA1C; CACNA1D; CACNA1S","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"4499","chembl_id":"CHEMBL1726","molregno":554892,"PubChem_ID":4499,"DrugBank_ID":"DB00401","pref_name":"NISOLDIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1995,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"availability_type":1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Vasodilator (coronary)","withdrawn_flag":0,"mechanism_of_action":"Voltage-gated L-type calcium channel blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"nisoldipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Voltage-gated L-type calcium channel blocker","t_gn_sym":"CACNA1C; CACNA1D; CACNA1S; CACNA2D1; CACNB2; CYP3A5","mergeTargets":"CACNA1C; CACNA1D; CACNA1S; CACNA2D1; CACNB2; CYP3A5","Ntar":6,"isLAD":true,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Aflatoxin activation and detoxification; Axon guidance; Biological oxidations; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Transmission across Chemical Synapses; Xenobiotics"}
{"pert_id":"BRD-A96107863","pert_iname":"nisoldipine","canonical_smiles":"COC(=O)C1C(C(=C(C)N=C1C)C(=O)OCC(C)C)c2ccccc2[N+](=O)[O-]","inchi_key":"CMRUBVBRILWITQ-UHFFFAOYSA-N","target":"CACNA1C; CACNA1D; CACNA1S","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"4499","chembl_id":"CHEMBL1726","molregno":554892,"PubChem_ID":4499,"DrugBank_ID":"DB00401","pref_name":"NISOLDIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1995,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"availability_type":1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Vasodilator (coronary)","withdrawn_flag":0,"mechanism_of_action":"Voltage-gated L-type calcium channel blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"nisoldipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Voltage-gated L-type calcium channel blocker","t_gn_sym":"CACNA1C; CACNA1D; CACNA1S; CACNA2D1; CACNB2; CYP3A5","mergeTargets":"CACNA1C; CACNA1D; CACNA1S; CACNA2D1; CACNB2; CYP3A5","Ntar":6,"isLAD":true,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Aflatoxin activation and detoxification; Axon guidance; Biological oxidations; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Transmission across Chemical Synapses; Xenobiotics"}
{"pert_id":"BRD-A02006392","pert_iname":"nitrendipine","canonical_smiles":"CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC","inchi_key":"PVHUJELLJLJGLN-UHFFFAOYSA-N","target":"CACNA1C; CACNA1D; CACNA2D1","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"4507","chembl_id":"CHEMBL475534","molregno":453570,"PubChem_ID":4507,"DrugBank_ID":"DB01054","pref_name":"NITRENDIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"availability_type":-1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Antihypertensive","withdrawn_flag":0,"mechanism_of_action":"Voltage-gated L-type calcium channel blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"nitrendipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Voltage-gated L-type calcium channel blocker","t_gn_sym":"CACNA1C; CACNA1D; CACNA1H; CACNA1S; CACNA2D1; CACNA2D2; CACNB2; CACNG1; KCNN4","mergeTargets":"CACNA1C; CACNA1D; CACNA2D1; CACNA1H; CACNA1S; CACNA2D2; CACNB2; CACNG1; KCNN4","Ntar":9,"isLAD":true,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Ca2+ activated K+ channels; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Potassium Channels; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A12560204","pert_iname":"nitrendipine","canonical_smiles":"CCOC(=O)C1C(C(=C(C)N=C1C)C(=O)OC)c2cccc(c2)[N+](=O)[O-]","inchi_key":"NDYAXPIAEFCPMJ-UHFFFAOYSA-N","target":"CACNA1C; CACNA1D; CACNA2D1","MOA":"Calcium channel blocker","is_touchstone":0,"pubchem_cid":"4507","chembl_id":"CHEMBL475534","molregno":453570,"PubChem_ID":4507,"DrugBank_ID":"DB01054","pref_name":"NITRENDIPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"availability_type":-1,"usan_stem":"-dipine","usan_stem_definition":"phenylpyridine vasodilators (nifedipine type)","indication_class":"Antihypertensive","withdrawn_flag":0,"mechanism_of_action":"Voltage-gated L-type calcium channel blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"nitrendipine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Voltage-gated L-type calcium channel blocker","t_gn_sym":"CACNA1C; CACNA1D; CACNA1H; CACNA1S; CACNA2D1; CACNA2D2; CACNB2; CACNG1; KCNN4","mergeTargets":"CACNA1C; CACNA1D; CACNA2D1; CACNA1H; CACNA1S; CACNA2D2; CACNB2; CACNG1; KCNN4","Ntar":9,"isLAD":true,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Ca2+ activated K+ channels; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Potassium Channels; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A68083442","pert_iname":"pranidipine","canonical_smiles":"COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCC=Cc1ccccc1","inchi_key":"XTFPDGZNWTZCMF-DHZHZOJOSA-N","target":"CACNA1C","MOA":"Calcium channel blocker","NameAliasMer":"pranidipine","mergeMOA":"Calcium channel blocker","mergeTargets":"CACNA1C","Ntar":1,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Regulation of insulin secretion"}
{"pert_id":"BRD-K69556541","pert_iname":"ryanodine","canonical_smiles":"CC(C)[C@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(O)[C@]4(O)[C@]1(C)[C@]5(O)C[C@@]3(C)[C@@]6(O)CC[C@H](C)[C@@H](O)[C@]46O5","inchi_key":"JJSYXNQGLHBRRK-RGPFZKLOSA-N","target":"RYR1","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"6610313","NameAliasMer":"ryanodine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"RYR1; RYR2; RYR3","mergeTargets":"RYR1; RYR2; RYR3","Ntar":3,"isLAD":false,"Target_pathway":"Cardiac conduction; Ion channel transport; Ion homeostasis; Muscle contraction; Stimuli-sensing channels; Transport of small molecules"}
{"pert_id":"BRD-A72703248","pert_iname":"SKF-96365","canonical_smiles":"COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1","inchi_key":"HLMBXBGDBBCYII-UHFFFAOYSA-N","target":"CYP3A4; TRPC1","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"104955","chembl_id":"CHEMBL1256808","molregno":705801,"PubChem_ID":104955,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SKF-96365","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"CYP3A4; PKD2; TRPC1; TRPC3; TRPC4; TRPC5; TRPV2","mergeTargets":"CYP3A4; TRPC1; PKD2; TRPC3; TRPC4; TRPC5; TRPV2","Ntar":7,"isLAD":false,"Target_pathway":"Adaptive Immune System; Aflatoxin activation and detoxification; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cardiac conduction; Cargo trafficking to the periciliary membrane; Cilium Assembly; Cytochrome P450 - arranged by substrate type; Developmental Biology; Effects of PIP2 hydrolysis; Elevation of cytosolic Ca2+ levels; G alpha (q) signalling events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Ion channel transport; Ion homeostasis; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of lipids; Muscle contraction; Nervous system development; Netrin-1 signaling; Organelle biogenesis and maintenance; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet homeostasis; RNA Polymerase II Transcription; Role of second messengers in netrin-1 signaling; Signal Transduction; Signaling by GPCR; Signaling by the B Cell Receptor (BCR); Stimuli-sensing channels; TRP channels; Transcriptional Regulation by MECP2; Transport of small molecules; VxPx cargo-targeting to cilium; Xenobiotics"}
{"pert_id":"BRD-A09533288","pert_iname":"verapamil","canonical_smiles":"COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC","inchi_key":"SGTNSNPWRIOYBX-UHFFFAOYSA-N","target":"CACNA1C; CACNA1D; CACNA1S; CACNA1G","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"62969","NameAliasMer":"verapamil","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"ABCB1; ABCB4; ABCG2; ADCY10; ADRA1B; ADRA1D; CACNA1A; CACNA1B; CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1I; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; CYP2C8; CYP2E1; CYP3A4; CYP3A5; CYP3A7; KCNA10; KCNA7; KCNH2; KCNJ11; NALCN; SCN5A; SEC23IP; SLC29A4; SLC6A4","mergeTargets":"CACNA1C; CACNA1D; CACNA1S; CACNA1G; ABCB1; ABCB4; ABCG2; ADCY10; ADRA1B; ADRA1D; CACNA1A; CACNA1B; CACNA1F; CACNA1I; CACNB1; CACNB2; CACNB3; CACNB4; CYP2C8; CYP2E1; CYP3A4; CYP3A5; CYP3A7; KCNA10; KCNA7; KCNH2; KCNJ11; NALCN; SCN5A; SEC23IP; SLC29A4; SLC6A4","Ntar":32,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Abacavir transmembrane transport; Abacavir transport and metabolism; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Aflatoxin activation and detoxification; Amine ligand-binding receptors; Arachidonic acid metabolism; Asparagine N-linked glycosylation; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPII-mediated vesicle transport; CYP2E1 reactions; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Defective ABCB4 causes PFIC3, ICP3 and GBD1; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Developmental Biology; Disease; Disorders of transmembrane transporters; ER to Golgi Anterograde Transport; Fatty acid metabolism; G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Heme biosynthesis; Heme degradation; Integration of energy metabolism; Interaction between L1 and Ankyrins; Inwardly rectifying K+ channels; Ion channel transport; Ion homeostasis; Iron uptake and transport; L1CAM interactions; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Neurotransmitter clearance; PPARA activates gene expression; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Post-translational protein modification; Potassium Channels; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; SLC-mediated transmembrane transport; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Stimuli-sensing channels; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transmission across Chemical Synapses; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Transport to the Golgi and subsequent modification; Vesicle-mediated transport; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-A52172093","pert_iname":"VU-0413807-2","canonical_smiles":"CC(C)(C)CCN1C[C@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@H]2C1","inchi_key":"GSJIGYLGKSBYBC-ALOPSCKCSA-N","target":"CACNA1I; CACNA1H; CACNA1G","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"45115620","chembl_id":"CHEMBL1731994","molregno":1112725,"PubChem_ID":45115620,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"VU-0413807-2","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker","t_gn_sym":"CACNA1G; CACNA1H; CACNA1I","mergeTargets":"CACNA1I; CACNA1H; CACNA1G","Ntar":3,"isLAD":false,"Target_pathway":"Axon guidance; Developmental Biology; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development"}
{"pert_id":"BRD-K32256916","pert_iname":"cinnarizine","canonical_smiles":"C(/C=C/c1ccccc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4","inchi_key":"DERZBLKQOCDDDZ-JLHYYAGUSA-N","target":"HRH1","MOA":"Calcium channel blocker","is_touchstone":1,"pubchem_cid":"1547484","chembl_id":"CHEMBL43064","molregno":66311,"PubChem_ID":1547484,"pref_name":"CINNARIZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":-1,"indication_class":"Antihistaminic","withdrawn_flag":0,"mechanism_of_action":"Histamine H1 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Cinnarizine is an antihistaminic, a not competitive antagonist of the H1 receptors that, probably, also acts as sedative. Specifically, its mechanism of action seems to be double: 1) the block of the passage of Ionian Calcium from endolymph to the vestibular sensory cells, suppressing their function, 2) the vasodilatation, which ameliorates the blood flow and the metabolic availability in the vestibular nuclei, with the global result of a vestibular depression.","NameAliasMer":"cinnarizine","MOAclue":"Calcium channel blocker","mergeMOA":"Calcium channel blocker; Histamine H1 receptor antagonist","t_gn_sym":"CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CHRM1; CHRM4; CHRM5; DRD1; HRH1","mergeTargets":"HRH1; CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CHRM1; CHRM4; CHRM5; DRD1","Ntar":12,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline,noradrenaline inhibits insulin secretion; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Muscarinic acetylcholine receptors; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K81458380","pert_iname":"CX-4945","canonical_smiles":"OC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc21","inchi_key":"MUOKSQABCJCOPU-UHFFFAOYSA-N","target":"CSNK2A1; CSNK2A2","MOA":"Casein kinase inhibitor","NameAliasMer":"CX-4945","mergeMOA":"Casein kinase inhibitor","mergeTargets":"CSNK2A1; CSNK2A2","Ntar":2,"isLAD":false,"Target_pathway":"Autophagy; Axon guidance; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Condensation of Prometaphase Chromosomes; Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding; Cytoprotection by HMOX1; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Intracellular signaling by second messengers; L1CAM interactions; M Phase; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitophagy; Mitotic Prometaphase; Nervous system development; PIP3 activates AKT signaling; PTEN Regulation; Phospholipid metabolism; Protein folding; RNA Polymerase II Transcription; ROS sensing by NFE2L2; RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known; Receptor Mediated Mitophagy; Regulation of HMOX1 expression and activity; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Selective autophagy; Signal Transduction; Signal transduction by L1; Signaling by WNT; Synthesis of PC; TCF dependent signaling in response to WNT; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; WNT mediated activation of DVL"}
{"pert_id":"BRD-A74904029","pert_iname":"EI-231","canonical_smiles":"OC[C@H]1O[C@H](C(O)[C@H]1O)n2cnc3cc(Cl)c(Cl)cc23","inchi_key":"XHSQDZXAVJRBMX-AYLPWXGPSA-N","target":"CSNK2A1","MOA":"Casein kinase inhibitor","is_touchstone":1,"pubchem_cid":"6610267","NameAliasMer":"EI-231","MOAclue":"Casein kinase inhibitor","mergeMOA":"Casein kinase inhibitor","t_gn_sym":"CSNK2A1; CSNK2A2; CSNK2B","mergeTargets":"CSNK2A1; CSNK2A2; CSNK2B","Ntar":3,"isLAD":false,"Target_pathway":"Autophagy; Axon guidance; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Condensation of Prometaphase Chromosomes; Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding; Cytoprotection by HMOX1; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Immune System; Innate Immune System; Intracellular signaling by second messengers; L1CAM interactions; M Phase; Macroautophagy; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitophagy; Mitotic Prometaphase; Nervous system development; Neutrophil degranulation; PIP3 activates AKT signaling; PTEN Regulation; Phospholipid metabolism; Protein folding; RNA Polymerase II Transcription; ROS sensing by NFE2L2; RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known; Receptor Mediated Mitophagy; Regulation of HMOX1 expression and activity; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Selective autophagy; Signal Transduction; Signal transduction by L1; Signaling by WNT; Synthesis of PC; TCF dependent signaling in response to WNT; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX1; WNT mediated activation of DVL"}
{"pert_id":"BRD-K45770447","pert_iname":"artemisinin","canonical_smiles":"C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4","inchi_key":"BLUAFEHZUWYNDE-VCTNXPOSSA-N","target":"CYP2B6","MOA":"DNA synthesis inhibitor","is_touchstone":0,"pubchem_cid":"73707483","NameAliasMer":"artemisinin","mergeMOA":"DNA synthesis inhibitor","mergeTargets":"CYP2B6","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acids; Metabolism; Phase I - Functionalization of compounds; Xenobiotics"}
{"pert_id":"BRD-K13112821","pert_iname":"artemisinin","canonical_smiles":"C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4","inchi_key":"BLUAFEHZUWYNDE-NNWCWBAJSA-N","target":"CYP2B6","MOA":"DNA synthesis inhibitor","is_touchstone":0,"pubchem_cid":"73707483","NameAliasMer":"artemisinin","mergeMOA":"DNA synthesis inhibitor","mergeTargets":"CYP2B6","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acids; Metabolism; Phase I - Functionalization of compounds; Xenobiotics"}
{"pert_id":"BRD-K15574380","pert_iname":"capecitabine","canonical_smiles":"CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](C)[C@@H](O)[C@@H]1O","inchi_key":"GAGWJHPBXLXJQN-GMTLJSCSSA-N","target":"TYMS","MOA":"DNA synthesis inhibitor; Thymidylate synthase inhibitor","is_touchstone":1,"pubchem_cid":"60953","chembl_id":"CHEMBL1773","molregno":598447,"PubChem_ID":60953,"DrugBank_ID":"DB01101","pref_name":"CAPECITABINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1998,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1995,"availability_type":1,"usan_stem":"-citabine","usan_stem_definition":"nucleoside antiviral or antineoplastic agents, cytarabine or azarabine derivatives","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"capecitabine","MOAclue":"DNA synthesis inhibitor; Thymidylate synthase inhibitor","mergeMOA":"DNA synthesis inhibitor; Thymidylate synthase inhibitor; DNA inhibitor","t_gn_sym":"CES2; CES5A; DPYD; TYMP; TYMS","mergeTargets":"TYMS; CES2; CES5A; DPYD; TYMP","Ntar":5,"isLAD":true,"Target_pathway":"Biological oxidations; Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition; Nucleobase catabolism; Nucleotide salvage; Phase I - Functionalization of compounds; Pyrimidine catabolism; Pyrimidine salvage"}
{"pert_id":"BRD-K61192372","pert_iname":"capecitabine","canonical_smiles":"CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O","inchi_key":"GAGWJHPBXLXJQN-UORFTKCHSA-N","target":"TYMS","MOA":"DNA synthesis inhibitor; Thymidylate synthase inhibitor","is_touchstone":1,"pubchem_cid":"60953","chembl_id":"CHEMBL1773","molregno":598447,"PubChem_ID":60953,"DrugBank_ID":"DB01101","pref_name":"CAPECITABINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1998,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1995,"availability_type":1,"usan_stem":"-citabine","usan_stem_definition":"nucleoside antiviral or antineoplastic agents, cytarabine or azarabine derivatives","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"capecitabine","MOAclue":"DNA synthesis inhibitor; Thymidylate synthase inhibitor","mergeMOA":"DNA synthesis inhibitor; Thymidylate synthase inhibitor; DNA inhibitor","t_gn_sym":"CES2; CES5A; DPYD; TYMP; TYMS","mergeTargets":"TYMS; CES2; CES5A; DPYD; TYMP","Ntar":5,"isLAD":true,"Target_pathway":"Biological oxidations; Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition; Nucleobase catabolism; Nucleotide salvage; Phase I - Functionalization of compounds; Pyrimidine catabolism; Pyrimidine salvage"}
{"pert_id":"BRD-A91877226","pert_iname":"capecitabine","canonical_smiles":"CCCCCOC(=O)Nc1nc(=O)n(cc1F)C1O[C@H](C)[C@@H](O)[C@H]1O","inchi_key":"GAGWJHPBXLXJQN-LXGADPQPSA-N","target":"TYMS","MOA":"DNA synthesis inhibitor; Thymidylate synthase inhibitor","is_touchstone":1,"pubchem_cid":"60953","chembl_id":"CHEMBL1773","molregno":598447,"PubChem_ID":60953,"DrugBank_ID":"DB01101","pref_name":"CAPECITABINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1998,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1995,"availability_type":1,"usan_stem":"-citabine","usan_stem_definition":"nucleoside antiviral or antineoplastic agents, cytarabine or azarabine derivatives","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"capecitabine","MOAclue":"DNA synthesis inhibitor; Thymidylate synthase inhibitor","mergeMOA":"DNA synthesis inhibitor; Thymidylate synthase inhibitor; DNA inhibitor","t_gn_sym":"CES2; CES5A; DPYD; TYMP; TYMS","mergeTargets":"TYMS; CES2; CES5A; DPYD; TYMP","Ntar":5,"isLAD":true,"Target_pathway":"Biological oxidations; Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition; Nucleobase catabolism; Nucleotide salvage; Phase I - Functionalization of compounds; Pyrimidine catabolism; Pyrimidine salvage"}
{"pert_id":"BRD-K66788707","pert_iname":"fludarabine","canonical_smiles":"Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O","inchi_key":"HBUBKKRHXORPQB-FJFJXFQQSA-N","target":"RRM1","MOA":"DNA synthesis inhibitor","is_touchstone":0,"pubchem_cid":"57007282","NameAliasMer":"fludarabine","MOAclue":"DNA synthesis inhibitor; DNA repair enzyme inhibitor; Purine antagonist","mergeMOA":"DNA synthesis inhibitor; DNA repair enzyme inhibitor; Purine antagonist","t_gn_sym":"ADA; BAX; DCK; MCL1; POLA1; RRM1; RRM2; SLC29A1","mergeTargets":"RRM1; ADA; BAX; DCK; MCL1; POLA1; RRM2; SLC29A1","Ntar":8,"isLAD":false,"Target_pathway":"Activation of the pre-replicative complex; Activation, translocation and oligomerization of BAX; Apoptosis; Apoptotic factor-mediated response; Cell Cycle; Cell Cycle, Mitotic; Chromosome Maintenance; Cytokine Signaling in Immune system; DNA Replication; DNA Replication Pre-Initiation; DNA replication initiation; DNA strand elongation; Defective pyroptosis; Disease; Diseases of programmed cell death; E2F mediated regulation of DNA replication; Extension of Telomeres; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Interconversion of nucleotide di- and triphosphates; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Lagging Strand Synthesis; Leading Strand Synthesis; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition; NTRK3 as a dependence receptor; Nucleotide salvage; Polymerase switching; Polymerase switching on the C-strand of the telomere; Processive synthesis on the lagging strand; Programmed Cell Death; Purine salvage; Pyrimidine salvage; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Release of apoptotic factors from the mitochondria; Removal of the Flap Intermediate; S Phase; SLC-mediated transmembrane transport; Signal Transduction; Signaling by Interleukins; Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Telomere C-strand (Lagging Strand) Synthesis; Telomere C-strand synthesis initiation; Telomere Maintenance; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules"}
{"pert_id":"BRD-A31374339","pert_iname":"fludarabine","canonical_smiles":"Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](CO)C(O)C1O","inchi_key":"HBUBKKRHXORPQB-VKJDSPIKSA-N","target":"RRM1","MOA":"DNA synthesis inhibitor","is_touchstone":0,"pubchem_cid":"57007282","NameAliasMer":"fludarabine","MOAclue":"DNA synthesis inhibitor; DNA repair enzyme inhibitor; Purine antagonist","mergeMOA":"DNA synthesis inhibitor; DNA repair enzyme inhibitor; Purine antagonist","t_gn_sym":"ADA; BAX; DCK; MCL1; POLA1; RRM1; RRM2; SLC29A1","mergeTargets":"RRM1; ADA; BAX; DCK; MCL1; POLA1; RRM2; SLC29A1","Ntar":8,"isLAD":false,"Target_pathway":"Activation of the pre-replicative complex; Activation, translocation and oligomerization of BAX; Apoptosis; Apoptotic factor-mediated response; Cell Cycle; Cell Cycle, Mitotic; Chromosome Maintenance; Cytokine Signaling in Immune system; DNA Replication; DNA Replication Pre-Initiation; DNA replication initiation; DNA strand elongation; Defective pyroptosis; Disease; Diseases of programmed cell death; E2F mediated regulation of DNA replication; Extension of Telomeres; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Interconversion of nucleotide di- and triphosphates; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Lagging Strand Synthesis; Leading Strand Synthesis; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition; NTRK3 as a dependence receptor; Nucleotide salvage; Polymerase switching; Polymerase switching on the C-strand of the telomere; Processive synthesis on the lagging strand; Programmed Cell Death; Purine salvage; Pyrimidine salvage; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Release of apoptotic factors from the mitochondria; Removal of the Flap Intermediate; S Phase; SLC-mediated transmembrane transport; Signal Transduction; Signaling by Interleukins; Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Telomere C-strand (Lagging Strand) Synthesis; Telomere C-strand synthesis initiation; Telomere Maintenance; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules"}
{"pert_id":"BRD-K72238567","pert_iname":"fludarabine","canonical_smiles":"Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O","inchi_key":"HBUBKKRHXORPQB-UUOKFMHZSA-N","target":"RRM1","MOA":"DNA synthesis inhibitor","is_touchstone":0,"pubchem_cid":"57007282","NameAliasMer":"fludarabine","MOAclue":"DNA synthesis inhibitor; DNA repair enzyme inhibitor; Purine antagonist","mergeMOA":"DNA synthesis inhibitor; DNA repair enzyme inhibitor; Purine antagonist","t_gn_sym":"ADA; BAX; DCK; MCL1; POLA1; RRM1; RRM2; SLC29A1","mergeTargets":"RRM1; ADA; BAX; DCK; MCL1; POLA1; RRM2; SLC29A1","Ntar":8,"isLAD":false,"Target_pathway":"Activation of the pre-replicative complex; Activation, translocation and oligomerization of BAX; Apoptosis; Apoptotic factor-mediated response; Cell Cycle; Cell Cycle, Mitotic; Chromosome Maintenance; Cytokine Signaling in Immune system; DNA Replication; DNA Replication Pre-Initiation; DNA replication initiation; DNA strand elongation; Defective pyroptosis; Disease; Diseases of programmed cell death; E2F mediated regulation of DNA replication; Extension of Telomeres; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Interconversion of nucleotide di- and triphosphates; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Lagging Strand Synthesis; Leading Strand Synthesis; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition; NTRK3 as a dependence receptor; Nucleotide salvage; Polymerase switching; Polymerase switching on the C-strand of the telomere; Processive synthesis on the lagging strand; Programmed Cell Death; Purine salvage; Pyrimidine salvage; Pyroptosis; RNA Polymerase II Transcription; Regulated Necrosis; Release of apoptotic factors from the mitochondria; Removal of the Flap Intermediate; S Phase; SLC-mediated transmembrane transport; Signal Transduction; Signaling by Interleukins; Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Telomere C-strand (Lagging Strand) Synthesis; Telomere C-strand synthesis initiation; Telomere Maintenance; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules"}
{"pert_id":"BRD-K63430059","pert_iname":"methoxsalen","canonical_smiles":"COc1c2occc2cc2ccc(=O)oc12","inchi_key":"QXKHYNVANLEOEG-UHFFFAOYSA-N","target":"CYP1A1; CYP1A2; CYP2A6; CYP2A13; CYP3A4","MOA":"DNA synthesis inhibitor","is_touchstone":1,"pubchem_cid":"4114","chembl_id":"CHEMBL416","molregno":1063,"PubChem_ID":4114,"DrugBank_ID":"DB00553","pref_name":"METHOXSALEN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1954,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-sal-","usan_stem_definition":"anti-inflammatory agents (salicylic acid derivatives)","indication_class":"Pigmentation Agent","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"methoxsalen","MOAclue":"DNA synthesis inhibitor","mergeMOA":"DNA synthesis inhibitor; DNA inhibitor","t_gn_sym":"ACHE; CYP1A2","mergeTargets":"CYP1A1; CYP1A2; CYP2A6; CYP2A13; CYP3A4; ACHE","Ntar":6,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Fatty acids; Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Methylation; Neuronal System; Neurotransmitter clearance; PPARA activates gene expression; Peptide hormone metabolism; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Phospholipid metabolism; Regulation of lipid metabolism by PPARalpha; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of PC; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses; Xenobiotics"}
{"pert_id":"BRD-K70327167","pert_iname":"suramin","canonical_smiles":"Cc1ccc(cc1NC(=O)c1cccc(NC(=O)Nc2cccc(c2)C(=O)Nc2cc(ccc2C)C(=O)Nc2ccc(c3cc(cc(c23)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)c1)C(=O)Nc1ccc(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O","inchi_key":"FIAFUQMPZJWCLV-UHFFFAOYSA-N","target":"FSHR; P2RY2; RYR1","MOA":"DNA synthesis inhibitor","is_touchstone":0,"pubchem_cid":"5361","NameAliasMer":"suramin","mergeMOA":"DNA synthesis inhibitor","t_gn_sym":"FSHR; P2RY1; P2RY2; P2RY6; PLA2G2A; PPAN-P2RY11; RYR1; SIRT5","mergeTargets":"FSHR; P2RY2; RYR1; P2RY1; P2RY6; PLA2G2A; PPAN-P2RY11; SIRT5","Ntar":8,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ADP signalling through P2Y purinoceptor 1; Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Anti-inflammatory response favouring Leishmania parasite infection; Antimicrobial peptides; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Hemostasis; Hormone ligand-binding receptors; Immune System; Infectious disease; Innate Immune System; Ion channel transport; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Muscle contraction; Nucleotide-like (purinergic) receptors; Organelle biogenesis and maintenance; P2Y receptors; Phospholipid metabolism; Platelet activation, signaling and aggregation; Signal Transduction; Signal amplification; Signaling by GPCR; Stimuli-sensing channels; Surfactant metabolism; Synthesis of PA; Transcriptional activation of mitochondrial biogenesis; Transport of small molecules"}
{"pert_id":"BRD-K32821942","pert_iname":"azathioprine","canonical_smiles":"Cn1cnc(c1Sc1[nH]cnc2ncnc12)[N+]([O-])=O","inchi_key":"LMEKQMALGUDUQG-UHFFFAOYSA-N","target":"PPAT","MOA":"Dehydrogenase inhibitor","is_touchstone":1,"pubchem_cid":"2265","chembl_id":"CHEMBL1542","molregno":431141,"PubChem_ID":2265,"DrugBank_ID":"DB00993","pref_name":"AZATHIOPRINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1968,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"indication_class":"Immunosuppressant","withdrawn_flag":0,"mechanism_of_action":"Amidophosphoribosyltransferase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Prodrug enzyme: hypoxanthine-guanine phosphoribosyl transferase (HGPRT; EC 2.4.2.8)","NameAliasMer":"azathioprine","MOAclue":"Dehydrogenase inhibitor","mergeMOA":"Dehydrogenase inhibitor; Amidophosphoribosyltransferase inhibitor","t_gn_sym":"HPRT1; IMPDH1; PPAT; RAC1; TPMT","mergeTargets":"PPAT; HPRT1; IMPDH1; RAC1; TPMT","Ntar":5,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Activation of RAC1; Activation of RAC1 downstream of NMDARs; Adaptive Immune System; Axon guidance; Beta-catenin independent WNT signaling; Biological oxidations; CD28 co-stimulation; CD28 dependent Vav1 pathway; Cell death signalling via NRAGE, NRIF and NADE; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DSCAM interactions; Death Receptor Signalling; Defective TPMT causes TPMT deficiency; Developmental Biology; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHB-mediated forward signaling; Ephrin signaling; FCERI mediated MAPK activation; FCGR3A-mediated phagocytosis; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; GPVI-mediated activation cascade; HIV Infection; Hemostasis; Host Interactions of HIV factors; Immune System; Inactivation of CDC42 and RAC1; Infectious disease; Innate Immune System; Intracellular signaling by second messengers; Killing mechanisms; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; MAPK family signaling cascades; MAPK6/MAPK4 signaling; MET activates RAP1 and RAC1; MET promotes cell motility; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of nucleotides; Methylation; NRAGE signals death through JNK; NTRK2 activates RAC1; Nef and signal transduction; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nucleobase biosynthesis; Nucleotide salvage; PCP/CE pathway; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Parasite infection; Phase II - Conjugation of compounds; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Potential therapeutics for SARS; Purine ribonucleoside monophosphate biosynthesis; Purine salvage; RAC1 GTPase cycle; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RHO GTPases activate CIT; RHO GTPases activate IQGAPs; RHO GTPases activate KTN1; RHO GTPases activate PAKs; RHO GTPases activate PKNs; Regulation of actin dynamics for phagocytic cup formation; SARS-CoV Infections; SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion; Sema3A PAK dependent Axon repulsion; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by MET; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; The role of Nef in HIV-1 replication and disease pathogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; WNT5:FZD7-mediated leishmania damping; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-A08187463","pert_iname":"racecadotril","canonical_smiles":"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1","inchi_key":"ODUOJXZPIYUATO-UHFFFAOYSA-N","target":"MME","MOA":"Enkephalinase inhibitor","is_touchstone":1,"pubchem_cid":"107751","chembl_id":"CHEMBL2103772","molregno":1376042,"PubChem_ID":107751,"DrugBank_ID":"DB11696","pref_name":"RACECADOTRIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-tril","usan_stem_definition":"endopeptidase inhibitors","withdrawn_flag":0,"NameAliasMer":"racecadotril","MOAclue":"Enkephalinase inhibitor","mergeMOA":"Enkephalinase inhibitor","t_gn_sym":"MME","mergeTargets":"MME","Ntar":1,"isLAD":false,"Target_pathway":"Immune System; Innate Immune System; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Neutrophil degranulation; Peptide hormone metabolism"}
{"pert_id":"BRD-K55055802","pert_iname":"etomidate","canonical_smiles":"CCOC(=O)c1cncn1[C@H](C)c1ccccc1","inchi_key":"NPUKDXXFDDZOKR-LLVKDONJSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","MOA":"GABA receptor modulator; Membrane integrity inhibitor; Membrane permeability inhibitor","is_touchstone":1,"pubchem_cid":"667484","chembl_id":"CHEMBL681","molregno":29090,"PubChem_ID":667484,"DrugBank_ID":"DB00292","pref_name":"ETOMIDATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":1,"indication_class":"Sedative-Hypnotic","withdrawn_flag":0,"mechanism_of_action":"GABA-A receptor; anion channel positive modulator","action_type":"POSITIVE MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"selectivity for beta-3 containing complexes","NameAliasMer":"etomidate","MOAclue":"GABA receptor modulator","mergeMOA":"GABA receptor modulator; Membrane integrity inhibitor; Membrane permeability inhibitor; GABA-A receptor; anion channel positive modulator","t_gn_sym":"ADRA2B; CYP11B1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; ADRA2B; CYP11B1","Ntar":18,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenoceptors; Amine ligand-binding receptors; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Defective CYP11B1 causes AH4; Disease; Diseases of metabolism; Endogenous sterols; G alpha (i) signalling events; G alpha (z) signalling events; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Glucocorticoid biosynthesis; Hemostasis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase I - Functionalization of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K24994810","pert_iname":"androstenol","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC=C2","inchi_key":"KRVXMNNRSSQZJP-PHFHYRSDSA-N","target":"NR1I3","MOA":"GABA receptor modulator","is_touchstone":1,"pubchem_cid":"101989","chembl_id":"CHEMBL142348","molregno":237313,"PubChem_ID":101989,"DrugBank_ID":"DB01889","pref_name":"ANDROSTENOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"androstenol","MOAclue":"GABA receptor modulator","mergeMOA":"GABA receptor modulator","t_gn_sym":"NR1I3","mergeTargets":"NR1I3","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Nuclear Receptor transcription pathway; RNA Polymerase II Transcription"}
{"pert_id":"BRD-K95851186","pert_iname":"CGP-13501","canonical_smiles":"CC(C)(Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C=O","inchi_key":"XGWATTXMMMANFJ-UHFFFAOYSA-N","target":"GABBR1","MOA":"GABA receptor modulator","is_touchstone":1,"pubchem_cid":"3519541","chembl_id":"CHEMBL1256746","molregno":705738,"PubChem_ID":3519541,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CGP-13501","MOAclue":"GABA receptor modulator","mergeMOA":"GABA receptor modulator","t_gn_sym":"GABBR1","mergeTargets":"GABBR1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K65786282","pert_iname":"CGP-7930","canonical_smiles":"CC(C)(CO)Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C","inchi_key":"XLWJPQQFJNGUPA-UHFFFAOYSA-N","target":"GABBR1","MOA":"GABA receptor modulator; GABA receptor positive allosteric modulator","is_touchstone":1,"pubchem_cid":"5024764","chembl_id":"CHEMBL1256697","molregno":705688,"PubChem_ID":5024764,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CGP-7930","MOAclue":"GABA receptor modulator; GABA receptor positive allosteric modulator","mergeMOA":"GABA receptor modulator; GABA receptor positive allosteric modulator","t_gn_sym":"GABBR1","mergeTargets":"GABBR1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A20348246","pert_iname":"chlormezanone","canonical_smiles":"CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O","inchi_key":"WEQAYVWKMWHEJO-UHFFFAOYSA-N","target":"GABRA1","MOA":"GABA receptor modulator","is_touchstone":0,"pubchem_cid":"2717","chembl_id":"CHEMBL1200714","molregno":674665,"PubChem_ID":2717,"DrugBank_ID":"DB01178","pref_name":"CHLORMEZANONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1960,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"withdrawn_flag":1,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Mode of action not fully understood; it seems to act as a muscle relaxant by interfering with GABA A receptors, sodium channels and calcium channels","NameAliasMer":"chlormezanone","mergeMOA":"GABA receptor modulator; Unknown","t_gn_sym":"TSPO","mergeTargets":"GABRA1; TSPO","Ntar":2,"isLAD":false,"Target_pathway":"GABA receptor activation; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Pregnenolone biosynthesis; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K50422030","pert_iname":"clomethiazole","canonical_smiles":"Cc1ncsc1CCCl","inchi_key":"PCLITLDOTJTVDJ-UHFFFAOYSA-N","target":"GABRA1","MOA":"GABA receptor modulator; GABA receptor antagonist","is_touchstone":1,"pubchem_cid":"10783","chembl_id":"CHEMBL315795","molregno":139608,"PubChem_ID":10783,"DrugBank_ID":"DB06470","pref_name":"CLOMETHIAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"mechanism_of_action":"GABA-A receptor; anion channel positive allosteric modulator","action_type":"POSITIVE ALLOSTERIC MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Chlomethiazole allosterically enhances GABAA receptor conductance and has been shown to be neuroprotective in animal models of both global and focal ischemia.","NameAliasMer":"clomethiazole","MOAclue":"GABA receptor antagonist; GABA receptor modulator","mergeMOA":"GABA receptor modulator; GABA receptor antagonist; GABA-A receptor; anion channel positive allosteric modulator","mergeTargets":"GABRA1","Ntar":1,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A54880345","pert_iname":"etomidate","canonical_smiles":"CCOC(=O)c1cncn1C(C)c1ccccc1","inchi_key":"NPUKDXXFDDZOKR-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","MOA":"GABA receptor modulator; Membrane integrity inhibitor; Membrane permeability inhibitor","is_touchstone":1,"pubchem_cid":"667484","chembl_id":"CHEMBL681","molregno":29090,"PubChem_ID":667484,"DrugBank_ID":"DB00292","pref_name":"ETOMIDATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":1,"indication_class":"Sedative-Hypnotic","withdrawn_flag":0,"mechanism_of_action":"GABA-A receptor; anion channel positive modulator","action_type":"POSITIVE MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"selectivity for beta-3 containing complexes","NameAliasMer":"etomidate","MOAclue":"GABA receptor modulator","mergeMOA":"GABA receptor modulator; Membrane integrity inhibitor; Membrane permeability inhibitor; GABA-A receptor; anion channel positive modulator","t_gn_sym":"ADRA2B; CYP11B1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; ADRA2B; CYP11B1","Ntar":18,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenoceptors; Amine ligand-binding receptors; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Defective CYP11B1 causes AH4; Disease; Diseases of metabolism; Endogenous sterols; G alpha (i) signalling events; G alpha (z) signalling events; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Glucocorticoid biosynthesis; Hemostasis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase I - Functionalization of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K75478907","pert_iname":"GS-39783","canonical_smiles":"CSc1nc(NC2CCCC2)c(c(NC2CCCC2)n1)[N+]([O-])=O","inchi_key":"GSGVDKOCBKBMGG-UHFFFAOYSA-N","target":"GABBR1","MOA":"GABA receptor modulator","is_touchstone":1,"pubchem_cid":"6604928","chembl_id":"CHEMBL392394","molregno":399412,"PubChem_ID":6604928,"pref_name":"GS-39783","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GS-39783","MOAclue":"GABA receptor modulator","mergeMOA":"GABA receptor modulator","t_gn_sym":"GABBR1","mergeTargets":"GABBR1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K88143662","pert_iname":"metharbital","canonical_smiles":"CCC1(CC)C(=O)NC(=O)N(C)C1=O","inchi_key":"FWJKNZONDWOGMI-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","MOA":"GABA receptor modulator","NameAliasMer":"metharbital","mergeMOA":"GABA receptor modulator","t_gn_sym":"CHRNA4; CHRNA7; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GRIK2","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; CHRNA4; CHRNA7; GRIK2","Ntar":19,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Activation of Ca-permeable Kainate Receptor; Activation of Na-permeable kainate receptors; Activation of kainate receptors upon glutamate binding; GABA receptor activation; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Ionotropic activity of kainate receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A44448661","pert_iname":"pentobarbital","canonical_smiles":"CCCC(C)C1(CC)C(=O)NC(=O)NC1=O","inchi_key":"WEXRUCMBJFQVBZ-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","MOA":"GABA receptor modulator; Barbiturate antiepileptic","is_touchstone":1,"pubchem_cid":"4737","chembl_id":"CHEMBL448","molregno":2327,"PubChem_ID":4737,"DrugBank_ID":"DB00312","pref_name":"PENTOBARBITAL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1973,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"usan_stem":"-barb-","usan_stem_definition":"barbituric acid derivatives","indication_class":"Sedative-Hypnotic","withdrawn_flag":1,"mechanism_of_action":"GABA-A receptor; anion channel positive allosteric modulator","action_type":"POSITIVE ALLOSTERIC MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"pentobarbital","MOAclue":"Barbiturate antiepileptic; GABA receptor modulator","mergeMOA":"GABA receptor modulator; Barbiturate antiepileptic; GABA-A receptor; anion channel positive allosteric modulator","t_gn_sym":"CHRNA4; CHRNA7; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GRIK2; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A; GRIN3B; NR1I2","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; CHRNA4; CHRNA7; GRIK2; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A; GRIN3B; NR1I2","Ntar":27,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Activated NTRK2 signals through FYN; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of Na-permeable kainate receptors; Activation of kainate receptors upon glutamate binding; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; GABA receptor activation; Gene expression (Transcription); Generic Transcription Pathway; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Ionotropic activity of kainate receptors; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Metabolism of proteins; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Receptor transcription pathway; Post NMDA receptor activation events; Post-translational protein modification; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-A22707317","pert_iname":"SB-205384","canonical_smiles":"CC#CCOC(=O)c1c(C)nc2sc3CC(O)CCc3c2c1N","inchi_key":"JDTZAGLGBRRCJT-UHFFFAOYSA-N","target":"GABRA3; GABRA5; GABRA6","MOA":"GABA receptor modulator","is_touchstone":1,"pubchem_cid":"197690","chembl_id":"CHEMBL1256667","molregno":705657,"PubChem_ID":197690,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-205384","MOAclue":"GABA receptor modulator","mergeMOA":"GABA receptor modulator","t_gn_sym":"GABRA3; GABRA5; GABRA6","mergeTargets":"GABRA3; GABRA5; GABRA6","Ntar":3,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K34154330","pert_iname":"tracazolate","canonical_smiles":"CCCCNc1c(C(=O)OCC)c(C)nc2n(CC)ncc12","inchi_key":"PCTRYMLLRKWXGF-UHFFFAOYSA-N","target":"GABRA1","MOA":"GABA receptor modulator","is_touchstone":1,"pubchem_cid":"5522","chembl_id":"CHEMBL84567","molregno":138088,"PubChem_ID":5522,"pref_name":"TRACAZOLATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1980,"indication_class":"Sedative-Hypnotic","withdrawn_flag":0,"NameAliasMer":"tracazolate","MOAclue":"GABA receptor modulator","mergeMOA":"GABA receptor modulator","mergeTargets":"GABRA1","Ntar":1,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K36386086","pert_iname":"dolutegravir","canonical_smiles":"C[C@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12","inchi_key":"RHWKPHLQXYSBKR-BONVTDFDSA-N","target":"CYP3A7; CYP3A4; CYP3A5; POU2F2; UGT1A1","MOA":"HIV integrase inhibitor","NameAliasMer":"dolutegravir","mergeMOA":"HIV integrase inhibitor","mergeTargets":"CYP3A7; CYP3A4; CYP3A5; POU2F2; UGT1A1","Ntar":5,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytochrome P450 - arranged by substrate type; Defective UGT1A1 causes hyperbilirubinemia; Disease; Diseases of metabolism; Gene expression (Transcription); Glucuronidation; Heme degradation; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; RNA Polymerase II Transcription; RNA polymerase II transcribes snRNA genes; Xenobiotics"}
{"pert_id":"BRD-A30205217","pert_iname":"ethotoin","canonical_smiles":"CCN1C(=O)NC(C1=O)c1ccccc1","inchi_key":"SZQIFWWUIBRPBZ-UHFFFAOYSA-N","target":"SCN5A","MOA":"Hydantoin antiepileptic","is_touchstone":1,"pubchem_cid":"3292","chembl_id":"CHEMBL1095","molregno":150452,"PubChem_ID":3292,"DrugBank_ID":"DB00754","pref_name":"ETHOTOIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1957,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-toin","usan_stem_definition":"antiepileptics (hydantoin derivatives)","indication_class":"Anticonvulsant","withdrawn_flag":0,"mechanism_of_action":"Sodium channel alpha subunit blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"ethotoin","MOAclue":"Hydantoin antiepileptic","mergeMOA":"Hydantoin antiepileptic; Sodium channel alpha subunit blocker","t_gn_sym":"NR1I2; SCN5A","mergeTargets":"SCN5A; NR1I2","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Interaction between L1 and Ankyrins; L1CAM interactions; Metabolism of proteins; Muscle contraction; Nervous system development; Nuclear Receptor transcription pathway; Phase 0 - rapid depolarisation; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-A83937277","pert_iname":"mephenytoin","canonical_smiles":"CCC1(NC(=O)N(C)C1=O)c1ccccc1","inchi_key":"GMHKMTDVRCWUDX-UHFFFAOYSA-N","target":"SCN5A","MOA":"Hydantoin antiepileptic","is_touchstone":1,"pubchem_cid":"4060","chembl_id":"CHEMBL861","molregno":66016,"PubChem_ID":4060,"DrugBank_ID":"DB00532","pref_name":"MEPHENYTOIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1946,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":0,"usan_stem":"-toin","usan_stem_definition":"antiepileptics (hydantoin derivatives)","indication_class":"Anticonvulsant","withdrawn_flag":0,"mechanism_of_action":"Sodium channel alpha subunit blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"mephenytoin","MOAclue":"Hydantoin antiepileptic","mergeMOA":"Hydantoin antiepileptic; Sodium channel alpha subunit blocker","t_gn_sym":"NR1I2; SCN5A","mergeTargets":"SCN5A; NR1I2","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Interaction between L1 and Ankyrins; L1CAM interactions; Metabolism of proteins; Muscle contraction; Nervous system development; Nuclear Receptor transcription pathway; Phase 0 - rapid depolarisation; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-K55930204","pert_iname":"phenytoin","canonical_smiles":"O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1","inchi_key":"CXOFVDLJLONNDW-UHFFFAOYSA-N","target":"SCN1A; SCN2A; SCN5A","MOA":"Hydantoin antiepileptic","is_touchstone":1,"pubchem_cid":"1775","NameAliasMer":"phenytoin","MOAclue":"Hydantoin antiepileptic","mergeMOA":"Hydantoin antiepileptic","t_gn_sym":"ABCB1; CYP2B6; CYP2C9; CYP3A4; NR1I2; SCN10A; SCN11A; SCN1A; SCN1B; SCN2A; SCN3A; SCN4A; SCN5A; SCN7A; SCN8A; SHBG","mergeTargets":"SCN1A; SCN2A; SCN5A; ABCB1; CYP2B6; CYP2C9; CYP3A4; NR1I2; SCN10A; SCN11A; SCN1B; SCN3A; SCN4A; SCN7A; SCN8A; SHBG","Ntar":16,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Developmental Biology; Fatty acid metabolism; Fatty acids; Gene expression (Transcription); Generic Transcription Pathway; Interaction between L1 and Ankyrins; L1CAM interactions; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Nervous system development; Nuclear Receptor transcription pathway; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K64990520","pert_iname":"apocynin","canonical_smiles":"COc1cc(ccc1O)C(C)=O","inchi_key":"DFYRUELUNQRZTB-UHFFFAOYSA-N","target":"NOX4","MOA":"NADPH oxidase inhibitor","NameAliasMer":"apocynin","mergeMOA":"NADPH oxidase inhibitor","mergeTargets":"NOX4","Ntar":1,"isLAD":false,"Target_pathway":"Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Detoxification of Reactive Oxygen Species; Disease; Diseases of signal transduction by growth factor receptors and second messengers; FLT3 signaling in disease; STAT5 activation downstream of FLT3 ITD mutants; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins"}
{"pert_id":"BRD-K28452084","pert_iname":"BRD-K28452084","canonical_smiles":"O=C(NC1CCCCC1)C2(CCCCC2)N(Cc3cccs3)C(=O)c4ccccn4","inchi_key":"FIFDVZFCMSONTO-UHFFFAOYSA-N","target":"OPRK1","MOA":"Opioid receptor agonist","is_touchstone":0,"pubchem_cid":"5236771","chembl_id":"CHEMBL1333440","molregno":757324,"PubChem_ID":5236771,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K28452084","mergeMOA":"Opioid receptor agonist","mergeTargets":"OPRK1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; MECP2 regulates neuronal receptors and channels; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K42417338","pert_iname":"butorphanol-(+)-tartrate","canonical_smiles":"Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1","inchi_key":"IFKLAQQSCNILHL-QHAWAJNXSA-N","target":"OPRD1; OPRK1; OPRM1","MOA":"Opioid receptor agonist; Opioid receptor antagonist","NameAliasMer":"butorphanol-(+)-tartrate","mergeMOA":"Opioid receptor agonist; Opioid receptor antagonist","mergeTargets":"OPRD1; OPRK1; OPRM1","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K57927309","pert_iname":"BW-180C","canonical_smiles":"CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O","inchi_key":"ZHUJMSMQIPIPTF-IMNFJDCFSA-N","target":"OPRD1","MOA":"Opioid receptor agonist","NameAliasMer":"BW-180C","mergeMOA":"Opioid receptor agonist","mergeTargets":"OPRD1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Interleukin-4 and Interleukin-13 signaling; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-K74990253","pert_iname":"BW-373U86","canonical_smiles":"CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1","inchi_key":"LBLDMHBSVIVJPM-YZIHRLCOSA-N","target":"OPRD1","MOA":"Opioid receptor agonist","NameAliasMer":"BW-373U86","mergeMOA":"Opioid receptor agonist","mergeTargets":"OPRD1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Interleukin-4 and Interleukin-13 signaling; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-K48141473","pert_iname":"cebranopadol","canonical_smiles":"CN(C)[C@]1(CC[C@@]2(CC1)OCCc1c2[nH]c2ccc(F)cc12)c1ccccc1","inchi_key":"CSMVOZKEWSOFER-RQNOJGIXSA-N","target":"OPRL1; OPRM1","MOA":"Opioid receptor agonist","NameAliasMer":"cebranopadol","mergeMOA":"Opioid receptor agonist","mergeTargets":"OPRL1; OPRM1","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A89196962","pert_iname":"dalargin","canonical_smiles":"CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=N)C(O)=O","inchi_key":"GDPHPXYFLPDZGH-VSZNVKCOSA-N","target":"OPRM1","MOA":"Opioid receptor agonist","NameAliasMer":"dalargin","mergeMOA":"Opioid receptor agonist","mergeTargets":"OPRM1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K41903098","pert_iname":"diphenoxylate","canonical_smiles":"CCOC(=O)C1(CCN(CCC(C#N)(c2ccccc2)c3ccccc3)CC1)c4ccccc4","inchi_key":"HYPPXZBJBPSRLK-UHFFFAOYSA-N","target":"OPRM1","MOA":"Opioid receptor agonist","is_touchstone":1,"pubchem_cid":"6432394","NameAliasMer":"diphenoxylate","MOAclue":"Opioid receptor agonist","mergeMOA":"Opioid receptor agonist","t_gn_sym":"OPRD1; OPRM1","mergeTargets":"OPRM1; OPRD1","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A01907367","pert_iname":"FK-33-824","canonical_smiles":"C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CCS(C)=O","inchi_key":"HYZHONGSQNXMPH-WFZMTUIASA-N","target":"OPRM1","MOA":"Opioid receptor agonist","NameAliasMer":"FK-33-824","mergeMOA":"Opioid receptor agonist","mergeTargets":"OPRM1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A93659613","pert_iname":"GR-89696","canonical_smiles":"COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3","inchi_key":"HJUAKZYKCANOOZ-UHFFFAOYSA-N","target":"OPRK1","MOA":"Opioid receptor agonist","is_touchstone":1,"pubchem_cid":"6442840","chembl_id":"CHEMBL1256865","molregno":705858,"PubChem_ID":6442840,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GR-89696","MOAclue":"Opioid receptor agonist","mergeMOA":"Opioid receptor agonist","t_gn_sym":"OPRK1","mergeTargets":"OPRK1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; MECP2 regulates neuronal receptors and channels; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K73290745","pert_iname":"ICI-199441","canonical_smiles":"CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1","inchi_key":"AEJOEPSMZCEYJN-HXUWFJFHSA-N","target":"OPRK1","MOA":"Opioid receptor agonist","is_touchstone":1,"pubchem_cid":"3082718","chembl_id":"CHEMBL38576","molregno":56001,"PubChem_ID":3082718,"pref_name":"ICI-199,441","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ICI-199441","MOAclue":"Opioid receptor agonist","mergeMOA":"Opioid receptor agonist","t_gn_sym":"CYP2D6; OPRD1; OPRK1; OPRM1; UTS2R","mergeTargets":"OPRK1; CYP2D6; OPRD1; OPRM1; UTS2R","Ntar":5,"isLAD":false,"Target_pathway":"Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Fatty acids; G alpha (i) signalling events; G alpha (q) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of lipids; Miscellaneous substrates; Opioid Signalling; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2; Xenobiotics"}
{"pert_id":"BRD-A37776212","pert_iname":"ICI-204448","canonical_smiles":"CN(C(CN1CCCC1)c2cccc(OCC(=O)O)c2)C(=O)Cc3ccc(Cl)c(Cl)c3","inchi_key":"JKYJSFISYHSNOE-UHFFFAOYSA-N","target":"OPRK1","MOA":"Opioid receptor agonist","is_touchstone":1,"pubchem_cid":"3683","chembl_id":"CHEMBL23472","molregno":28952,"PubChem_ID":3683,"pref_name":"ICI-204448","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ICI-204448","MOAclue":"Opioid receptor agonist","mergeMOA":"Opioid receptor agonist","t_gn_sym":"OPRK1","mergeTargets":"OPRK1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; MECP2 regulates neuronal receptors and channels; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A32836748","pert_iname":"leu-enkephalin","canonical_smiles":"CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc2ccc(O)cc2)C(=O)O","inchi_key":"URLZCHNOLZSCCA-UHFFFAOYSA-N","target":"OPRD1; OPRM1","MOA":"Opioid receptor agonist","is_touchstone":1,"pubchem_cid":"461776","NameAliasMer":"leu-enkephalin","MOAclue":"Opioid receptor agonist","mergeMOA":"Opioid receptor agonist","t_gn_sym":"OPRD1; OPRM1","mergeTargets":"OPRD1; OPRM1","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K61250553","pert_iname":"loperamide","canonical_smiles":"CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1","inchi_key":"RDOIQAHITMMDAJ-UHFFFAOYSA-N","target":"OPRD1; OPRM1","MOA":"Opioid receptor agonist","is_touchstone":1,"pubchem_cid":"71420","NameAliasMer":"loperamide","MOAclue":"Opioid receptor agonist","mergeMOA":"Opioid receptor agonist","t_gn_sym":"CACNA1A; CALM1; CALM2; CALM3; CYP2B6; CYP2C8; NPR2; NR1I3; OPRD1; OPRK1; OPRM1; POMC","mergeTargets":"OPRD1; OPRM1; CACNA1A; CALM1; CALM2; CALM3; CYP2B6; CYP2C8; NPR2; NR1I3; OPRK1; POMC","Ntar":12,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Androgen biosynthesis; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Arachidonic acid metabolism; Beta-catenin independent WNT signaling; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; CYP2E1 reactions; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Defective ACTH causes obesity and POMCD; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Endogenous sterols; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Fatty acids; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (s) signalling events; G-protein activation; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Integration of energy metabolism; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Receptor transcription pathway; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Peptide hormone biosynthesis; Peptide hormone metabolism; Peptide ligand-binding receptors; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Physiological factors; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Presynaptic depolarization and calcium channel opening; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of IP3 and IP4 in the cytosol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; Xenobiotics; eNOS activation"}
{"pert_id":"BRD-K25312248","pert_iname":"matrine","canonical_smiles":"O=C1CCC[C@@H]2[C@@H]3CCCN4CCC[C@H](CN12)[C@@H]34","inchi_key":"ZSBXGIUJOOQZMP-COMQUAJESA-N","target":"OPRK1","MOA":"Opioid receptor agonist","NameAliasMer":"matrine","mergeMOA":"Opioid receptor agonist","mergeTargets":"OPRK1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; MECP2 regulates neuronal receptors and channels; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K76812510","pert_iname":"metamizole","canonical_smiles":"CN(CS(O)(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O","inchi_key":"LVWZTYCIRDMTEY-UHFFFAOYSA-N","target":"PTGS1","MOA":"Opioid receptor agonist; Cyclooxygenase inhibitor","is_touchstone":0,"pubchem_cid":"3111","chembl_id":"CHEMBL461522","molregno":453508,"PubChem_ID":3111,"DrugBank_ID":"DB04817","pref_name":"DIPYRONE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":-2,"indication_class":"Analgesic; Antipyretic","withdrawn_flag":1,"NameAliasMer":"metamizole","mergeMOA":"Opioid receptor agonist; Cyclooxygenase inhibitor","mergeTargets":"PTGS1","Ntar":1,"isLAD":true,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; COX reactions; Fatty acid metabolism; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K66404838","pert_iname":"nalbuphine","canonical_smiles":"O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CCC1)c45","inchi_key":"NETZHAKZCGBWSS-CEDHKZHLSA-N","target":"OPRD1; OPRK1; OPRM1","MOA":"Opioid receptor agonist; Opioid receptor antagonist","is_touchstone":1,"pubchem_cid":"23581814","NameAliasMer":"nalbuphine","MOAclue":"Opioid receptor agonist; Opioid receptor antagonist","mergeMOA":"Opioid receptor agonist; Opioid receptor antagonist","t_gn_sym":"OPRD1; OPRK1; OPRM1","mergeTargets":"OPRD1; OPRK1; OPRM1","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A92651262","pert_iname":"nalbuphine","canonical_smiles":"O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CCC1)c45","inchi_key":"NETZHAKZCGBWSS-XDWDPSITSA-N","target":"OPRD1; OPRK1; OPRM1","MOA":"Opioid receptor agonist; Opioid receptor antagonist","is_touchstone":1,"pubchem_cid":"23581814","NameAliasMer":"nalbuphine","MOAclue":"Opioid receptor agonist; Opioid receptor antagonist","mergeMOA":"Opioid receptor agonist; Opioid receptor antagonist","t_gn_sym":"OPRD1; OPRK1; OPRM1","mergeTargets":"OPRD1; OPRK1; OPRM1","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A16934955","pert_iname":"nalbuphine","canonical_smiles":"OC1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC6CCC6)c54","inchi_key":"NETZHAKZCGBWSS-OCKIPSRKSA-N","target":"OPRD1; OPRK1; OPRM1","MOA":"Opioid receptor agonist; Opioid receptor antagonist","is_touchstone":1,"pubchem_cid":"23581814","NameAliasMer":"nalbuphine","MOAclue":"Opioid receptor agonist; Opioid receptor antagonist","mergeMOA":"Opioid receptor agonist; Opioid receptor antagonist","t_gn_sym":"OPRD1; OPRK1; OPRM1","mergeTargets":"OPRD1; OPRK1; OPRM1","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K72904818","pert_iname":"NNC-63-0532","canonical_smiles":"COC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O","inchi_key":"AQMPIDSGLFVVPL-UHFFFAOYSA-N","target":"OPRL1","MOA":"Opioid receptor agonist","is_touchstone":1,"pubchem_cid":"3906780","chembl_id":"CHEMBL1395252","molregno":819136,"PubChem_ID":3906780,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NNC-63-0532","MOAclue":"Opioid receptor agonist","mergeMOA":"Opioid receptor agonist","t_gn_sym":"OPRL1","mergeTargets":"OPRL1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K36009368","pert_iname":"NNC-63-0532","canonical_smiles":"COC(=O)CN1CN(c2ccccc2)C3(CCN(Cc4ccc5ccccc5c4)CC3)C1=O","inchi_key":"DSEIKQVUTKGLGT-UHFFFAOYSA-N","target":"OPRL1","MOA":"Opioid receptor agonist","is_touchstone":1,"pubchem_cid":"3906780","chembl_id":"CHEMBL1395252","molregno":819136,"PubChem_ID":3906780,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NNC-63-0532","MOAclue":"Opioid receptor agonist","mergeMOA":"Opioid receptor agonist","t_gn_sym":"OPRL1","mergeTargets":"OPRL1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K19284129","pert_iname":"salvinorin-a","canonical_smiles":"COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1","inchi_key":"OBSYBRPAKCASQB-AGQYDFLVSA-N","target":"OPRK1","MOA":"Opioid receptor agonist","is_touchstone":1,"pubchem_cid":"128563","chembl_id":"CHEMBL445332","molregno":316021,"PubChem_ID":128563,"DrugBank_ID":"DB12327","pref_name":"SALVINORIN A","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-vin-; sal-","usan_stem_definition":"vinca alkaloids; anti-inflammatory agents (salicylic acid derivatives)","withdrawn_flag":0,"NameAliasMer":"salvinorin-a","MOAclue":"Opioid receptor agonist","mergeMOA":"Opioid receptor agonist","t_gn_sym":"OPRD1; OPRK1; OPRM1","mergeTargets":"OPRK1; OPRD1; OPRM1","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K28192623","pert_iname":"spiradoline","canonical_smiles":"CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1","inchi_key":"NYKCGQQJNVPOLU-ONTIZHBOSA-N","target":"OPRK1","MOA":"Opioid receptor agonist","NameAliasMer":"spiradoline","mergeMOA":"Opioid receptor agonist","mergeTargets":"OPRK1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; MECP2 regulates neuronal receptors and channels; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K25699529","pert_iname":"tapentadol","canonical_smiles":"CC[C@@H]([C@@H](C)CN(C)C)c1cccc(O)c1","inchi_key":"KWTWDQCKEHXFFR-FZMZJTMJSA-N","target":"OPRM1; SLC6A2","MOA":"Opioid receptor agonist","NameAliasMer":"tapentadol","mergeMOA":"Opioid receptor agonist","t_gn_sym":"HTR3A; OPRD1; OPRK1; OPRM1; SLC6A2; SLC6A4","mergeTargets":"OPRM1; SLC6A2; HTR3A; OPRD1; OPRK1; SLC6A4","Ntar":6,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K51033547","pert_iname":"tramadol","canonical_smiles":"COc1cccc(c1)[C@]1(O)CCCC[C@H]1CN(C)C","inchi_key":"TVYLLZQTGLZFBW-GOEBONIOSA-N","target":"OPRM1; SLC6A2; SLC6A4","MOA":"Opioid receptor agonist; Serotonin reuptake inhibitor; Norepinephrine reputake inhibitor","is_touchstone":1,"pubchem_cid":"33741","chembl_id":"CHEMBL1066","molregno":138661,"PubChem_ID":33741,"DrugBank_ID":"DB00193","pref_name":"(R,R)-TRAMADOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tramadol","MOAclue":"Norepinephrine reuptake inhibitor; Opioid receptor agonist; Serotonin reuptake inhibitor","mergeMOA":"Opioid receptor agonist; Serotonin reuptake inhibitor; Norepinephrine reputake inhibitor; Norepinephrine reuptake inhibitor","t_gn_sym":"CYP2B6; GRIN3A; OPRD1; OPRK1; OPRM1; SLC6A2; SLC6A4","mergeTargets":"OPRM1; SLC6A2; SLC6A4; CYP2B6; GRIN3A; OPRD1; OPRK1","Ntar":7,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Biological oxidations; CYP2E1 reactions; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Fatty acids; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Metabolism; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; RNA Polymerase II Transcription; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K04412738","pert_iname":"tramadol","canonical_smiles":"COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C","inchi_key":"TVYLLZQTGLZFBW-ZBFHGGJFSA-N","target":"OPRM1; SLC6A2; SLC6A4","MOA":"Opioid receptor agonist; Serotonin reuptake inhibitor; Norepinephrine reputake inhibitor","is_touchstone":1,"pubchem_cid":"33741","chembl_id":"CHEMBL1066","molregno":138661,"PubChem_ID":33741,"DrugBank_ID":"DB00193","pref_name":"(R,R)-TRAMADOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tramadol","MOAclue":"Norepinephrine reuptake inhibitor; Opioid receptor agonist; Serotonin reuptake inhibitor","mergeMOA":"Opioid receptor agonist; Serotonin reuptake inhibitor; Norepinephrine reputake inhibitor; Norepinephrine reuptake inhibitor","t_gn_sym":"CYP2B6; GRIN3A; OPRD1; OPRK1; OPRM1; SLC6A2; SLC6A4","mergeTargets":"OPRM1; SLC6A2; SLC6A4; CYP2B6; GRIN3A; OPRD1; OPRK1","Ntar":7,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Biological oxidations; CYP2E1 reactions; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Fatty acids; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Metabolism; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; RNA Polymerase II Transcription; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-A92630576","pert_iname":"trimebutine","canonical_smiles":"CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c1ccccc1","inchi_key":"LORDFXWUHHSAQU-UHFFFAOYSA-N","target":"OPRD1; OPRK1; OPRM1","MOA":"Opioid receptor agonist","is_touchstone":1,"pubchem_cid":"5388977","NameAliasMer":"trimebutine","MOAclue":"Opioid receptor agonist","mergeMOA":"Opioid receptor agonist","t_gn_sym":"CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; CHRM1; CHRM4; KCNMA1; KCNMB1; KCNMB2; KCNMB3; KCNMB4; KCNN1; KCNN2; KCNN3; KCNN4; OPRM1","mergeTargets":"OPRD1; OPRK1; OPRM1; CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; CHRM1; CHRM4; KCNMA1; KCNMB1; KCNMB2; KCNMB3; KCNMB4; KCNN1; KCNN2; KCNN3; KCNN4","Ntar":25,"isLAD":false,"Target_pathway":"Acetylcholine inhibits contraction of outer hair cells; Adrenaline,noradrenaline inhibits insulin secretion; Amine ligand-binding receptors; Axon guidance; Ca2+ activated K+ channels; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Developmental Biology; G alpha (i) signalling events; G alpha (q) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Integration of energy metabolism; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Metabolism; Muscarinic acetylcholine receptors; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; Peptide ligand-binding receptors; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Platelet homeostasis; Potassium Channels; Presynaptic depolarization and calcium channel opening; RNA Polymerase II Transcription; Regulation of insulin secretion; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; cGMP effects"}
{"pert_id":"BRD-K20995441","pert_iname":"U-54494A","canonical_smiles":"CN([C@@H]1CCCC[C@@H]1N1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1","inchi_key":"JUBNVWGVNWIXMB-SJORKVTESA-N","target":"OPRK1","MOA":"Opioid receptor agonist","is_touchstone":1,"pubchem_cid":"122015","NameAliasMer":"U-54494A","MOAclue":"Opioid receptor agonist","mergeMOA":"Opioid receptor agonist","mergeTargets":"OPRK1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; MECP2 regulates neuronal receptors and channels; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K95391106","pert_iname":"prednicarbate","canonical_smiles":"CCOC(=O)O[C@@]1(CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)CC","inchi_key":"FNPXMHRZILFCKX-FFCWRAGVSA-N","target":"NR3C1","MOA":"Phospholipase activator","is_touchstone":1,"pubchem_cid":"6714002","chembl_id":"CHEMBL1200386","molregno":674337,"PubChem_ID":6714002,"DrugBank_ID":"DB01130","pref_name":"PREDNICARBATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1991,"oral":0,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1983,"availability_type":1,"usan_stem":"pred-","usan_stem_definition":"prednisone and prednisolone derivatives","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"prednicarbate","MOAclue":"Phospholipase activator","mergeMOA":"Phospholipase activator; Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; PLA2G1B","mergeTargets":"NR3C1; PLA2G1B","Ntar":2,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of PA; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K46137903","pert_iname":"prednicarbate","canonical_smiles":"CCOC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)COC(=O)CC","inchi_key":"FNPXMHRZILFCKX-YKGOFRARSA-N","target":"NR3C1","MOA":"Phospholipase activator","is_touchstone":1,"pubchem_cid":"6714002","chembl_id":"CHEMBL1200386","molregno":674337,"PubChem_ID":6714002,"DrugBank_ID":"DB01130","pref_name":"PREDNICARBATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1991,"oral":0,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1983,"availability_type":1,"usan_stem":"pred-","usan_stem_definition":"prednisone and prednisolone derivatives","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"prednicarbate","MOAclue":"Phospholipase activator","mergeMOA":"Phospholipase activator; Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; PLA2G1B","mergeTargets":"NR3C1; PLA2G1B","Ntar":2,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of PA; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K61662457","pert_iname":"CAY-10594","canonical_smiles":"O=C(NCCN1CCC2(CC1)N(CNC2=O)c1ccccc1)c1ccc2ccccc2c1","inchi_key":"FAIFAFUXFFWVNQ-UHFFFAOYSA-N","target":"PLD2","MOA":"Phospholipase inhibitor","NameAliasMer":"CAY-10594","mergeMOA":"Phospholipase inhibitor","mergeTargets":"PLD2","Ntar":1,"isLAD":false,"Target_pathway":"Fcgamma receptor (FCGR) dependent phagocytosis; Glycerophospholipid biosynthesis; Immune System; Innate Immune System; Metabolism; Metabolism of lipids; Phospholipid metabolism; RAC1 GTPase cycle; RAC2 GTPase cycle; RHO GTPase cycle; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of PA; Synthesis of PG"}
{"pert_id":"BRD-K19085898","pert_iname":"darapladib","canonical_smiles":"CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1","inchi_key":"WDPFJWLDPVQCAJ-UHFFFAOYSA-N","target":"PLA2G7","MOA":"Phospholipase inhibitor","NameAliasMer":"darapladib","mergeMOA":"Phospholipase inhibitor","t_gn_sym":"PLA2G4A; PLA2G7","mergeTargets":"PLA2G7; PLA2G4A","Ntar":2,"isLAD":true,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Acyl chain remodeling of CL; Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Arachidonic acid metabolism; COPI-independent Golgi-to-ER retrograde traffic; Ca-dependent events; Fatty acid metabolism; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; Glycerophospholipid biosynthesis; Golgi-to-ER retrograde transport; Hemostasis; Hydrolysis of LPC; Intra-Golgi and retrograde Golgi-to-ER traffic; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Opioid Signalling; PLC beta mediated events; Peptide hormone metabolism; Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Signal Transduction; Signal amplification; Signaling by GPCR; Synthesis of PA; Synthesis, secretion, and deacylation of Ghrelin; Vesicle-mediated transport; phospho-PLA2 pathway"}
{"pert_id":"BRD-K39983086","pert_iname":"loteprednol","canonical_smiles":"CCOC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)OCCl","inchi_key":"DMKSVUSAATWOCU-HROMYWEYSA-N","target":"NR3C1","MOA":"Phospholipase inhibitor; Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"444025","chembl_id":"CHEMBL1200865","molregno":674816,"PubChem_ID":444025,"DrugBank_ID":"DB14596","pref_name":"LOTEPREDNOL ETABONATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1998,"oral":0,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1990,"availability_type":1,"usan_stem":"-pred-","usan_stem_definition":"prednisone and prednisolone derivatives","indication_class":"Anti-Inflammatory (topical)","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"loteprednol","MOAclue":"Glucocorticoid receptor agonist; Phospholipase inhibitor","mergeMOA":"Phospholipase inhibitor; Glucocorticoid receptor agonist","t_gn_sym":"NR3C1","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K85318537","pert_iname":"OBAA","canonical_smiles":"CCCCCCCCCCCCCCCCCCc1ccc(cc1)C(=O)/C=C/C(=O)O","inchi_key":"ZBESASFHIWDSCJ-WCWDXBQESA-N","target":"PLA2G1B","MOA":"Phospholipase inhibitor","is_touchstone":1,"pubchem_cid":"5353842","chembl_id":"CHEMBL1358284","molregno":782168,"PubChem_ID":5353842,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"OBAA","MOAclue":"Phospholipase inhibitor","mergeMOA":"Phospholipase inhibitor","t_gn_sym":"PLA2G1B","mergeTargets":"PLA2G1B","Ntar":1,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Phospholipid metabolism; Synthesis of PA"}
{"pert_id":"BRD-K48029790","pert_iname":"OBAA","canonical_smiles":"CCCCCCCCCCCCCCCCCCc1ccc(cc1)C(=O)C=CC(=O)O","inchi_key":"ZBESASFHIWDSCJ-UHFFFAOYSA-N","target":"PLA2G1B","MOA":"Phospholipase inhibitor","is_touchstone":1,"pubchem_cid":"5353842","chembl_id":"CHEMBL1358284","molregno":782168,"PubChem_ID":5353842,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"OBAA","MOAclue":"Phospholipase inhibitor","mergeMOA":"Phospholipase inhibitor","t_gn_sym":"PLA2G1B","mergeTargets":"PLA2G1B","Ntar":1,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Phospholipid metabolism; Synthesis of PA"}
{"pert_id":"BRD-A73556557","pert_iname":"tagatose","canonical_smiles":"OCC(O)C(O)C(O)C(=O)CO","inchi_key":"BJHIKXHVCXFQLS-UHFFFAOYSA-N","target":"PYGL","MOA":"Phosphorylase inhibitor","NameAliasMer":"tagatose","mergeMOA":"Phosphorylase inhibitor","mergeTargets":"PYGL","Ntar":1,"isLAD":false,"Target_pathway":"Glycogen breakdown (glycogenolysis); Glycogen metabolism; Immune System; Innate Immune System; Metabolism; Metabolism of carbohydrates; Neutrophil degranulation"}
{"pert_id":"BRD-K24844714","pert_iname":"fluorouracil","canonical_smiles":"Fc1c[nH]c(=O)[nH]c1=O","inchi_key":"GHASVSINZRGABV-UHFFFAOYSA-N","target":"DPYD; TYMS","MOA":"RNA synthesis inhibitor; Thymidylate synthase inhibitor","is_touchstone":0,"pubchem_cid":"3385","chembl_id":"CHEMBL185","molregno":368538,"PubChem_ID":3385,"DrugBank_ID":"DB00544","pref_name":"FLUOROURACIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1962,"oral":0,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"usan_stem":"-racil; -uracil","usan_stem_definition":"uracil type antineoplastics; uracil derivatives used as thyroid antagonists and as antineoplastics","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"fluorouracil","mergeMOA":"RNA synthesis inhibitor; Thymidylate synthase inhibitor; DNA inhibitor","t_gn_sym":"TYMS","mergeTargets":"DPYD; TYMS","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition; Nucleobase catabolism; Pyrimidine catabolism"}
{"pert_id":"BRD-K91966436","pert_iname":"daunorubicin","canonical_smiles":"COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O","inchi_key":"STQGQHZAVUOBTE-INJOJONLSA-N","target":"TOP2A","MOA":"RNA synthesis inhibitor; Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"2958","chembl_id":"CHEMBL3560489","molregno":1942240,"PubChem_ID":2958,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"daunorubicin","MOAclue":"RNA synthesis inhibitor; Topoisomerase inhibitor","mergeMOA":"RNA synthesis inhibitor; Topoisomerase inhibitor","t_gn_sym":"ABCB1; ABCG2; DCXR; TOP2A; TOP2B","mergeTargets":"TOP2A; ABCB1; ABCG2; DCXR; TOP2B","Ntar":5,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Cell Cycle; Cell Cycle, Mitotic; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Essential pentosuria; Formation of xylulose-5-phosphate; G0 and Early G1; Heme biosynthesis; Heme degradation; Iron uptake and transport; Metabolism; Metabolism of carbohydrates; Metabolism of porphyrins; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex; Transport of small molecules"}
{"pert_id":"BRD-K17210248","pert_iname":"daunorubicin","canonical_smiles":"COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](C[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(O)=O","inchi_key":"KNAGGICVJBKDDK-XUZKBGJLSA-N","target":"TOP2A","MOA":"RNA synthesis inhibitor; Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"2958","chembl_id":"CHEMBL3560489","molregno":1942240,"PubChem_ID":2958,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"daunorubicin","MOAclue":"RNA synthesis inhibitor; Topoisomerase inhibitor","mergeMOA":"RNA synthesis inhibitor; Topoisomerase inhibitor","t_gn_sym":"ABCB1; ABCG2; DCXR; TOP2A; TOP2B","mergeTargets":"TOP2A; ABCB1; ABCG2; DCXR; TOP2B","Ntar":5,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Cell Cycle; Cell Cycle, Mitotic; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Essential pentosuria; Formation of xylulose-5-phosphate; G0 and Early G1; Heme biosynthesis; Heme degradation; Iron uptake and transport; Metabolism; Metabolism of carbohydrates; Metabolism of porphyrins; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex; Transport of small molecules"}
{"pert_id":"BRD-K43389675","pert_iname":"daunorubicin","canonical_smiles":"COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O","inchi_key":"STQGQHZAVUOBTE-VGBVRHCVSA-N","target":"TOP2A","MOA":"RNA synthesis inhibitor; Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"2958","chembl_id":"CHEMBL3560489","molregno":1942240,"PubChem_ID":2958,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"daunorubicin","MOAclue":"RNA synthesis inhibitor; Topoisomerase inhibitor","mergeMOA":"RNA synthesis inhibitor; Topoisomerase inhibitor","t_gn_sym":"ABCB1; ABCG2; DCXR; TOP2A; TOP2B","mergeTargets":"TOP2A; ABCB1; ABCG2; DCXR; TOP2B","Ntar":5,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Cell Cycle; Cell Cycle, Mitotic; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Essential pentosuria; Formation of xylulose-5-phosphate; G0 and Early G1; Heme biosynthesis; Heme degradation; Iron uptake and transport; Metabolism; Metabolism of carbohydrates; Metabolism of porphyrins; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex; Transport of small molecules"}
{"pert_id":"BRD-A68009927","pert_iname":"daunorubicin","canonical_smiles":"COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(C)=O","inchi_key":"STQGQHZAVUOBTE-JYZNYWJRSA-N","target":"TOP2A","MOA":"RNA synthesis inhibitor; Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"2958","chembl_id":"CHEMBL3560489","molregno":1942240,"PubChem_ID":2958,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"daunorubicin","MOAclue":"RNA synthesis inhibitor; Topoisomerase inhibitor","mergeMOA":"RNA synthesis inhibitor; Topoisomerase inhibitor","t_gn_sym":"ABCB1; ABCG2; DCXR; TOP2A; TOP2B","mergeTargets":"TOP2A; ABCB1; ABCG2; DCXR; TOP2B","Ntar":5,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Cell Cycle; Cell Cycle, Mitotic; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Essential pentosuria; Formation of xylulose-5-phosphate; G0 and Early G1; Heme biosynthesis; Heme degradation; Iron uptake and transport; Metabolism; Metabolism of carbohydrates; Metabolism of porphyrins; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex; Transport of small molecules"}
{"pert_id":"BRD-A37630846","pert_iname":"daunorubicin","canonical_smiles":"COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)C","inchi_key":"STQGQHZAVUOBTE-UHFFFAOYSA-N","target":"TOP2A","MOA":"RNA synthesis inhibitor; Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"2958","chembl_id":"CHEMBL3560489","molregno":1942240,"PubChem_ID":2958,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"daunorubicin","MOAclue":"RNA synthesis inhibitor; Topoisomerase inhibitor","mergeMOA":"RNA synthesis inhibitor; Topoisomerase inhibitor","t_gn_sym":"ABCB1; ABCG2; DCXR; TOP2A; TOP2B","mergeTargets":"TOP2A; ABCB1; ABCG2; DCXR; TOP2B","Ntar":5,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Cell Cycle; Cell Cycle, Mitotic; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Essential pentosuria; Formation of xylulose-5-phosphate; G0 and Early G1; Heme biosynthesis; Heme degradation; Iron uptake and transport; Metabolism; Metabolism of carbohydrates; Metabolism of porphyrins; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex; Transport of small molecules"}
{"pert_id":"BRD-A62879835","pert_iname":"rifaximin","canonical_smiles":"CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C","inchi_key":"NZCRJKRKKOLAOJ-HQDKJBBOSA-N","target":"NR1I2","MOA":"RNA synthesis inhibitor","is_touchstone":1,"pubchem_cid":"57507834","NameAliasMer":"rifaximin","MOAclue":"RNA synthesis inhibitor","mergeMOA":"RNA synthesis inhibitor","t_gn_sym":"CYP3A4; NR1I2","mergeTargets":"NR1I2; CYP3A4","Ntar":2,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytochrome P450 - arranged by substrate type; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Xenobiotics"}
{"pert_id":"BRD-K89708791","pert_iname":"rifaximin","canonical_smiles":"CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C","inchi_key":"NZCRJKRKKOLAOJ-LGPAXTBISA-N","target":"NR1I2","MOA":"RNA synthesis inhibitor","is_touchstone":1,"pubchem_cid":"57507834","NameAliasMer":"rifaximin","MOAclue":"RNA synthesis inhibitor","mergeMOA":"RNA synthesis inhibitor","t_gn_sym":"CYP3A4; NR1I2","mergeTargets":"NR1I2; CYP3A4","Ntar":2,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytochrome P450 - arranged by substrate type; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Xenobiotics"}
{"pert_id":"BRD-K56334280","pert_iname":"amonafide","canonical_smiles":"CN(C)CCN1C(=O)c2cccc3cc(N)cc(C1=O)c23","inchi_key":"UPALIKSFLSVKIS-UHFFFAOYSA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","is_touchstone":1,"pubchem_cid":"50515","chembl_id":"CHEMBL428676","molregno":23998,"PubChem_ID":50515,"DrugBank_ID":"DB05022","pref_name":"AMONAFIDE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2011,"withdrawn_flag":0,"NameAliasMer":"amonafide","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"TOP2A; TOP2B","mergeTargets":"TOP2A; TOP2B","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K98490050","pert_iname":"amsacrine","canonical_smiles":"COc1cc(NS(=O)(=O)C)ccc1Cc2c3ccccc3nc4ccccc24","inchi_key":"JRNUZHHDXNSOMO-UHFFFAOYSA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","is_touchstone":1,"pubchem_cid":"2179","chembl_id":"CHEMBL43","molregno":2580,"PubChem_ID":2179,"DrugBank_ID":"DB00276","pref_name":"AMSACRINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1980,"availability_type":-1,"usan_stem":"-crine","usan_stem_definition":"acridine derivatives","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA topoisomerase II inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Amsacrine may intercalate into DNA and inhibit topoisomerase II, resulting in DNA double-strand breaks, arrest of the S/G2 phase of the cell cycle, and cell death. This agent's cytotoxicity is maximal during the S phase of the cell cycle when topoisomerase levels are greatest. In addition, amsacrine may induce transcription of tumor promoter p53 protein and block p53 ubiquitination and proteasomal degradation, resulting in p53-dependent tumor cell apoptosis.","NameAliasMer":"amsacrine","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor; DNA topoisomerase II inhibitor","t_gn_sym":"ALB; KCNH2; ORM1; TOP2A; TOP2B","mergeTargets":"TOP2A; ALB; KCNH2; ORM1; TOP2B","Ntar":5,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytoprotection by HMOX1; G0 and Early G1; HDL remodeling; Heme biosynthesis; Heme degradation; Hemostasis; Immune System; Innate Immune System; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Mitotic G1 phase and G1/S transition; Muscle contraction; Neuronal System; Neutrophil degranulation; Phase 3 - rapid repolarisation; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Potassium Channels; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Scavenging of heme from plasma; Transcription of E2F targets under negative control by DREAM complex; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vesicle-mediated transport; Voltage gated Potassium channels"}
{"pert_id":"BRD-K68346641","pert_iname":"amsacrine","canonical_smiles":"COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12","inchi_key":"XCPGHVQEEXUHNC-UHFFFAOYSA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","is_touchstone":1,"pubchem_cid":"2179","chembl_id":"CHEMBL43","molregno":2580,"PubChem_ID":2179,"DrugBank_ID":"DB00276","pref_name":"AMSACRINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1980,"availability_type":-1,"usan_stem":"-crine","usan_stem_definition":"acridine derivatives","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA topoisomerase II inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Amsacrine may intercalate into DNA and inhibit topoisomerase II, resulting in DNA double-strand breaks, arrest of the S/G2 phase of the cell cycle, and cell death. This agent's cytotoxicity is maximal during the S phase of the cell cycle when topoisomerase levels are greatest. In addition, amsacrine may induce transcription of tumor promoter p53 protein and block p53 ubiquitination and proteasomal degradation, resulting in p53-dependent tumor cell apoptosis.","NameAliasMer":"amsacrine","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor; DNA topoisomerase II inhibitor","t_gn_sym":"ALB; KCNH2; ORM1; TOP2A; TOP2B","mergeTargets":"TOP2A; ALB; KCNH2; ORM1; TOP2B","Ntar":5,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytoprotection by HMOX1; G0 and Early G1; HDL remodeling; Heme biosynthesis; Heme degradation; Hemostasis; Immune System; Innate Immune System; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Mitotic G1 phase and G1/S transition; Muscle contraction; Neuronal System; Neutrophil degranulation; Phase 3 - rapid repolarisation; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Potassium Channels; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Scavenging of heme from plasma; Transcription of E2F targets under negative control by DREAM complex; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vesicle-mediated transport; Voltage gated Potassium channels"}
{"pert_id":"BRD-K52640952","pert_iname":"BRD-K52640952","canonical_smiles":"COc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3ccccc3","inchi_key":"ORJDDOBAOGKRJV-CQSZACIVSA-N","target":"PLA2G1B","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"6950539","NameAliasMer":"BRD-K52640952","mergeMOA":"Topoisomerase inhibitor","mergeTargets":"PLA2G1B","Ntar":1,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Phospholipid metabolism; Synthesis of PA"}
{"pert_id":"BRD-K85853281","pert_iname":"BRD-K85853281","canonical_smiles":"C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@@H]1C[C@](O)(Cc2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c12)C(C)=O","inchi_key":"XDXDZDZNSLXDNA-LGVQOGFTSA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"151582","chembl_id":"CHEMBL1515691","molregno":939575,"PubChem_ID":151582,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K85853281","mergeMOA":"Topoisomerase inhibitor","mergeTargets":"TOP2A","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K37890730","pert_iname":"camptothecin","canonical_smiles":"CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O","inchi_key":"VSJKWCGYPAHWDS-FQEVSTJZSA-N","target":"TOP1","MOA":"Topoisomerase inhibitor","is_touchstone":1,"pubchem_cid":"2538","chembl_id":"CHEMBL276820","molregno":5818,"PubChem_ID":2538,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"camptothecin","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"HIF1A; TOP1","mergeTargets":"TOP1; HIF1A","Ntar":2,"isLAD":false,"Target_pathway":"Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytokine Signaling in Immune system; Deubiquitination; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism of proteins; NOTCH1 Intracellular Domain Regulates Transcription; Neddylation; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PTK6 Expression; PTK6 promotes HIF1A stabilization; Post-translational protein modification; Regulation of gene expression by Hypoxia-inducible Factor; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Signal Transduction; Signaling by ALK; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Ub-specific processing proteases"}
{"pert_id":"BRD-A30437061","pert_iname":"camptothecin","canonical_smiles":"CCC1(O)C(=O)OCc2c1cc3-c4nc5ccccc5cc4Cn3c2=O","inchi_key":"VSJKWCGYPAHWDS-UHFFFAOYSA-N","target":"TOP1","MOA":"Topoisomerase inhibitor","is_touchstone":1,"pubchem_cid":"2538","chembl_id":"CHEMBL276820","molregno":5818,"PubChem_ID":2538,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"camptothecin","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"HIF1A; TOP1","mergeTargets":"TOP1; HIF1A","Ntar":2,"isLAD":false,"Target_pathway":"Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytokine Signaling in Immune system; Deubiquitination; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism of proteins; NOTCH1 Intracellular Domain Regulates Transcription; Neddylation; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PTK6 Expression; PTK6 promotes HIF1A stabilization; Post-translational protein modification; Regulation of gene expression by Hypoxia-inducible Factor; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Signal Transduction; Signaling by ALK; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Ub-specific processing proteases"}
{"pert_id":"BRD-K61468417","pert_iname":"doxorubicin","canonical_smiles":"COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO","inchi_key":"AOJJSUZBOXZQNB-HEKDSCCBSA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"31703","chembl_id":"CHEMBL53463","molregno":78759,"PubChem_ID":31703,"DrugBank_ID":"DB00997","pref_name":"DOXORUBICIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1974,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1973,"availability_type":1,"usan_stem":"-rubicin","usan_stem_definition":"antineoplastic antibiotics (daunorubicin type)","indication_class":"Antineoplastic","withdrawn_flag":0,"NameAliasMer":"doxorubicin","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"CHD1; NOLC1; TOP2A","mergeTargets":"TOP2A; CHD1; NOLC1","Ntar":3,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; ESR-mediated signaling; Estrogen-dependent gene expression; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Signal Transduction; Signaling by Nuclear Receptors; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K92093830","pert_iname":"doxorubicin","canonical_smiles":"COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO","inchi_key":"AOJJSUZBOXZQNB-TZSSRYMLSA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"31703","chembl_id":"CHEMBL53463","molregno":78759,"PubChem_ID":31703,"DrugBank_ID":"DB00997","pref_name":"DOXORUBICIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1974,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1973,"availability_type":1,"usan_stem":"-rubicin","usan_stem_definition":"antineoplastic antibiotics (daunorubicin type)","indication_class":"Antineoplastic","withdrawn_flag":0,"NameAliasMer":"doxorubicin","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"CHD1; NOLC1; TOP2A","mergeTargets":"TOP2A; CHD1; NOLC1","Ntar":3,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; ESR-mediated signaling; Estrogen-dependent gene expression; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Signal Transduction; Signaling by Nuclear Receptors; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-A52530684","pert_iname":"doxorubicin","canonical_smiles":"COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO","inchi_key":"AOJJSUZBOXZQNB-BLSUDJMZSA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"31703","chembl_id":"CHEMBL53463","molregno":78759,"PubChem_ID":31703,"DrugBank_ID":"DB00997","pref_name":"DOXORUBICIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1974,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1973,"availability_type":1,"usan_stem":"-rubicin","usan_stem_definition":"antineoplastic antibiotics (daunorubicin type)","indication_class":"Antineoplastic","withdrawn_flag":0,"NameAliasMer":"doxorubicin","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"CHD1; NOLC1; TOP2A","mergeTargets":"TOP2A; CHD1; NOLC1","Ntar":3,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; ESR-mediated signaling; Estrogen-dependent gene expression; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Signal Transduction; Signaling by Nuclear Receptors; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-A76941896","pert_iname":"doxorubicin","canonical_smiles":"COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO","inchi_key":"AOJJSUZBOXZQNB-UHFFFAOYSA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"31703","chembl_id":"CHEMBL53463","molregno":78759,"PubChem_ID":31703,"DrugBank_ID":"DB00997","pref_name":"DOXORUBICIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1974,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1973,"availability_type":1,"usan_stem":"-rubicin","usan_stem_definition":"antineoplastic antibiotics (daunorubicin type)","indication_class":"Antineoplastic","withdrawn_flag":0,"NameAliasMer":"doxorubicin","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"CHD1; NOLC1; TOP2A","mergeTargets":"TOP2A; CHD1; NOLC1","Ntar":3,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; ESR-mediated signaling; Estrogen-dependent gene expression; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Signal Transduction; Signaling by Nuclear Receptors; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K85985071","pert_iname":"ellipticine","canonical_smiles":"Cc1c2[nH]c3ccccc3c2c(C)c4cnccc14","inchi_key":"CTSPAMFJBXKSOY-UHFFFAOYSA-N","target":"TOP2A; TOP2B","MOA":"Topoisomerase inhibitor","is_touchstone":1,"pubchem_cid":"3213","chembl_id":"CHEMBL123","molregno":22942,"PubChem_ID":3213,"pref_name":"ELLIPTECINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ellipticine","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"TOP2A; TOP2B","mergeTargets":"TOP2A; TOP2B","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K56844688","pert_iname":"epirubicin","canonical_smiles":"COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO","inchi_key":"AOJJSUZBOXZQNB-SQGPBGNMSA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"32875","chembl_id":"CHEMBL6608","molregno":691,"PubChem_ID":32875,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"epirubicin","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"CHD1; TOP2A","mergeTargets":"TOP2A; CHD1","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; ESR-mediated signaling; Estrogen-dependent gene expression; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Signal Transduction; Signaling by Nuclear Receptors; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-A56518012","pert_iname":"epirubicin","canonical_smiles":"COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO","inchi_key":"AOJJSUZBOXZQNB-SNFLSGHGSA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"32875","chembl_id":"CHEMBL6608","molregno":691,"PubChem_ID":32875,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"epirubicin","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"CHD1; TOP2A","mergeTargets":"TOP2A; CHD1","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; ESR-mediated signaling; Estrogen-dependent gene expression; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Signal Transduction; Signaling by Nuclear Receptors; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K37798499","pert_iname":"etoposide","canonical_smiles":"COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12","inchi_key":"VJJPUSNTGOMMGY-MRVIYFEKSA-N","target":"TOP2A; TOP2B","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"73707602","NameAliasMer":"etoposide","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"ABCB1; ABCC1; ABCC2; ABCC3; ABCG2; APAF1; BAX; CASP2; CASP6; CASP8; CASP9; CDKN1A; CYCS; CYP2E1; CYP3A5; DCK; FAS; H2AFX; KMT2A; LMNB1; MAPK8; MCL1; RB1; TOP2A; TOP2B; TP53","mergeTargets":"TOP2A; TOP2B; ABCB1; ABCC1; ABCC2; ABCC3; ABCG2; APAF1; BAX; CASP2; CASP6; CASP8; CASP9; CDKN1A; CYCS; CYP2E1; CYP3A5; DCK; FAS; H2AFX; KMT2A; LMNB1; MAPK8; MCL1; RB1; TP53","Ntar":26,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; AKT phosphorylates targets in the cytosol; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Abacavir transmembrane transport; Abacavir transport and metabolism; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Aberrant regulation of mitotic exit in cancer due to RB1 defects; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of HOX genes during differentiation; Activation of NOXA and translocation to mitochondria; Activation of PUMA and translocation to mitochondria; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of caspases through apoptosome-mediated cleavage; Activation of the AP-1 family of transcription factors; Activation, myristolyation of BID and translocation to mitochondria; Activation, translocation and oligomerization of BAX; Aflatoxin activation and detoxification; Amyloid fiber formation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Arachidonic acid metabolism; Association of TriC/CCT with target proteins during biosynthesis; Autodegradation of the E3 ubiquitin ligase COP1; Axon guidance; B-WICH complex positively regulates rRNA expression; Base Excision Repair; Base-Excision Repair, AP Site Formation; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Breakdown of the nuclear lamina; C-type lectin receptors (CLRs); CASP8 activity is inhibited; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; CYP2E1 reactions; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cleavage of the damaged purine; Cleavage of the damaged pyrimidine; Cobalamin (Cbl, vitamin B12) transport and metabolism; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DNA methylation; DSCAM interactions; Death Receptor Signalling; Defective ABCC2 causes DJS; Defective RIPK1-mediated regulated necrosis; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Defective pyroptosis; Defective translocation of RB1 mutants to the nucleus; Depolymerisation of the Nuclear Lamina; Deposition of new CENPA-containing nucleosomes at the centromere; Depurination; Depyrimidination; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Dimerization of procaspase-8; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; E2F mediated regulation of DNA replication; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FCERI mediated MAPK activation; FLT3 signaling in disease; FOXO-mediated transcription; FOXO-mediated transcription of cell cycle genes; Factors involved in megakaryocyte development and platelet production; FasL/ CD95L signaling; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Formation of Senescence-Associated Heterochromatin Foci (SAHF); Formation of apoptosome; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; Gene Silencing by RNA; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Heme biosynthesis; Heme degradation; Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Inhibition of DNA recombination at telomere; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Interleukin-1 family signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Iron uptake and transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; Loss of Function of TP53 in Cancer; Loss of function of TP53 in cancer due to loss of tetramerization ability; M Phase; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Meiosis; Meiotic recombination; Meiotic synapsis; Metabolism; Metabolism of lipids; Metabolism of nucleotides; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Microbial modulation of RIPK1-mediated regulated necrosis; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NADE modulates death signalling; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; NTRK3 as a dependence receptor; Negative epigenetic regulation of rRNA expression; Nervous system development; Netrin-1 signaling; Neurodegenerative Diseases; Neutrophil degranulation; NoRC negatively regulates rRNA expression; Nonhomologous End-Joining (NHEJ); Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nucleosome assembly; Nucleotide salvage; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PKMTs methylate histone lysines; PRC2 methylates histones and DNA; PTEN Regulation; Packaging Of Telomere Ends; Phase I - Functionalization of compounds; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Processing of DNA double-strand break ends; Programmed Cell Death; Protein folding; Purine salvage; Pyrimidine salvage; Pyroptosis; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases activate PKNs; RHOD GTPase cycle; RHOF GTPase cycle; RIPK1-mediated regulated necrosis; RMTs methylate histone arginines; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Escape; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates CDKN1A transcription; Recognition and association of DNA glycosylase with site containing an affected purine; Recognition and association of DNA glycosylase with site containing an affected pyrimidine; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling of bile acids and salts; Regulated Necrosis; Regulation by c-FLIP; Regulation of PTEN gene transcription; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Regulation of necroptotic cell death; Regulation of the apoptosome activity; Release of apoptotic factors from the mitochondria; Replication of the SARS-CoV-1 genome; Replication of the SARS-CoV-2 genome; Reproduction; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; S Phase; SARS-CoV Infections; SARS-CoV-1 Genome Replication and Transcription; SARS-CoV-1 Infection; SARS-CoV-2 Genome Replication and Transcription; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SIRT1 negatively regulates rRNA expression; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; SUMOylation of transcription factors; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by Interleukins; Signaling by NOTCH; Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by WNT; Stabilization of p53; Synthesis of Leukotrienes (LT) and Eoxins (EX); TCF dependent signaling in response to WNT; TFAP2 (AP-2) family regulates transcription of cell cycle factors; TLR3-mediated TICAM1-dependent programmed cell death; TNF signaling; TNFR1-induced proapoptotic signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAIL  signaling; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Telomere Maintenance; The citric acid (TCA) cycle and respiratory electron transport; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription of E2F targets under negative control by DREAM complex; Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by small RNAs; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transport of small molecules; Ub-specific processing proteases; WNT5:FZD7-mediated leishmania damping; Xenobiotics; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-A33280134","pert_iname":"etoposide","canonical_smiles":"COc1cc(cc(OC)c1O)[C@H]1[C@@H]2C(COC2=O)C(OC2O[C@@H]3COC(C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12","inchi_key":"VJJPUSNTGOMMGY-GEGAHKOSSA-N","target":"TOP2A; TOP2B","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"73707602","NameAliasMer":"etoposide","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"ABCB1; ABCC1; ABCC2; ABCC3; ABCG2; APAF1; BAX; CASP2; CASP6; CASP8; CASP9; CDKN1A; CYCS; CYP2E1; CYP3A5; DCK; FAS; H2AFX; KMT2A; LMNB1; MAPK8; MCL1; RB1; TOP2A; TOP2B; TP53","mergeTargets":"TOP2A; TOP2B; ABCB1; ABCC1; ABCC2; ABCC3; ABCG2; APAF1; BAX; CASP2; CASP6; CASP8; CASP9; CDKN1A; CYCS; CYP2E1; CYP3A5; DCK; FAS; H2AFX; KMT2A; LMNB1; MAPK8; MCL1; RB1; TP53","Ntar":26,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; AKT phosphorylates targets in the cytosol; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Abacavir transmembrane transport; Abacavir transport and metabolism; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Aberrant regulation of mitotic exit in cancer due to RB1 defects; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of HOX genes during differentiation; Activation of NOXA and translocation to mitochondria; Activation of PUMA and translocation to mitochondria; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of caspases through apoptosome-mediated cleavage; Activation of the AP-1 family of transcription factors; Activation, myristolyation of BID and translocation to mitochondria; Activation, translocation and oligomerization of BAX; Aflatoxin activation and detoxification; Amyloid fiber formation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Arachidonic acid metabolism; Association of TriC/CCT with target proteins during biosynthesis; Autodegradation of the E3 ubiquitin ligase COP1; Axon guidance; B-WICH complex positively regulates rRNA expression; Base Excision Repair; Base-Excision Repair, AP Site Formation; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Breakdown of the nuclear lamina; C-type lectin receptors (CLRs); CASP8 activity is inhibited; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; CYP2E1 reactions; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cleavage of the damaged purine; Cleavage of the damaged pyrimidine; Cobalamin (Cbl, vitamin B12) transport and metabolism; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DNA methylation; DSCAM interactions; Death Receptor Signalling; Defective ABCC2 causes DJS; Defective RIPK1-mediated regulated necrosis; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Defective pyroptosis; Defective translocation of RB1 mutants to the nucleus; Depolymerisation of the Nuclear Lamina; Deposition of new CENPA-containing nucleosomes at the centromere; Depurination; Depyrimidination; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Dimerization of procaspase-8; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; E2F mediated regulation of DNA replication; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FCERI mediated MAPK activation; FLT3 signaling in disease; FOXO-mediated transcription; FOXO-mediated transcription of cell cycle genes; Factors involved in megakaryocyte development and platelet production; FasL/ CD95L signaling; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Formation of Senescence-Associated Heterochromatin Foci (SAHF); Formation of apoptosome; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; Gene Silencing by RNA; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Heme biosynthesis; Heme degradation; Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Inhibition of DNA recombination at telomere; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Interleukin-1 family signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Iron uptake and transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; Loss of Function of TP53 in Cancer; Loss of function of TP53 in cancer due to loss of tetramerization ability; M Phase; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Meiosis; Meiotic recombination; Meiotic synapsis; Metabolism; Metabolism of lipids; Metabolism of nucleotides; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Microbial modulation of RIPK1-mediated regulated necrosis; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NADE modulates death signalling; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; NTRK3 as a dependence receptor; Negative epigenetic regulation of rRNA expression; Nervous system development; Netrin-1 signaling; Neurodegenerative Diseases; Neutrophil degranulation; NoRC negatively regulates rRNA expression; Nonhomologous End-Joining (NHEJ); Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nucleosome assembly; Nucleotide salvage; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PKMTs methylate histone lysines; PRC2 methylates histones and DNA; PTEN Regulation; Packaging Of Telomere Ends; Phase I - Functionalization of compounds; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Processing of DNA double-strand break ends; Programmed Cell Death; Protein folding; Purine salvage; Pyrimidine salvage; Pyroptosis; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases activate PKNs; RHOD GTPase cycle; RHOF GTPase cycle; RIPK1-mediated regulated necrosis; RMTs methylate histone arginines; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Escape; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates CDKN1A transcription; Recognition and association of DNA glycosylase with site containing an affected purine; Recognition and association of DNA glycosylase with site containing an affected pyrimidine; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling of bile acids and salts; Regulated Necrosis; Regulation by c-FLIP; Regulation of PTEN gene transcription; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Regulation of necroptotic cell death; Regulation of the apoptosome activity; Release of apoptotic factors from the mitochondria; Replication of the SARS-CoV-1 genome; Replication of the SARS-CoV-2 genome; Reproduction; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; S Phase; SARS-CoV Infections; SARS-CoV-1 Genome Replication and Transcription; SARS-CoV-1 Infection; SARS-CoV-2 Genome Replication and Transcription; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SIRT1 negatively regulates rRNA expression; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; SUMOylation of transcription factors; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by Interleukins; Signaling by NOTCH; Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by WNT; Stabilization of p53; Synthesis of Leukotrienes (LT) and Eoxins (EX); TCF dependent signaling in response to WNT; TFAP2 (AP-2) family regulates transcription of cell cycle factors; TLR3-mediated TICAM1-dependent programmed cell death; TNF signaling; TNFR1-induced proapoptotic signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAIL  signaling; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Telomere Maintenance; The citric acid (TCA) cycle and respiratory electron transport; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription of E2F targets under negative control by DREAM complex; Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by small RNAs; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transport of small molecules; Ub-specific processing proteases; WNT5:FZD7-mediated leishmania damping; Xenobiotics; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K46503544","pert_iname":"etoposide","canonical_smiles":"COc1cc(cc(OC)c1O)[C@H]1[C@H]2[C@@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12","inchi_key":"VJJPUSNTGOMMGY-GGDFOFTDSA-N","target":"TOP2A; TOP2B","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"73707602","NameAliasMer":"etoposide","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"ABCB1; ABCC1; ABCC2; ABCC3; ABCG2; APAF1; BAX; CASP2; CASP6; CASP8; CASP9; CDKN1A; CYCS; CYP2E1; CYP3A5; DCK; FAS; H2AFX; KMT2A; LMNB1; MAPK8; MCL1; RB1; TOP2A; TOP2B; TP53","mergeTargets":"TOP2A; TOP2B; ABCB1; ABCC1; ABCC2; ABCC3; ABCG2; APAF1; BAX; CASP2; CASP6; CASP8; CASP9; CDKN1A; CYCS; CYP2E1; CYP3A5; DCK; FAS; H2AFX; KMT2A; LMNB1; MAPK8; MCL1; RB1; TP53","Ntar":26,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; AKT phosphorylates targets in the cytosol; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Abacavir transmembrane transport; Abacavir transport and metabolism; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Aberrant regulation of mitotic exit in cancer due to RB1 defects; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of HOX genes during differentiation; Activation of NOXA and translocation to mitochondria; Activation of PUMA and translocation to mitochondria; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of caspases through apoptosome-mediated cleavage; Activation of the AP-1 family of transcription factors; Activation, myristolyation of BID and translocation to mitochondria; Activation, translocation and oligomerization of BAX; Aflatoxin activation and detoxification; Amyloid fiber formation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Arachidonic acid metabolism; Association of TriC/CCT with target proteins during biosynthesis; Autodegradation of the E3 ubiquitin ligase COP1; Axon guidance; B-WICH complex positively regulates rRNA expression; Base Excision Repair; Base-Excision Repair, AP Site Formation; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Breakdown of the nuclear lamina; C-type lectin receptors (CLRs); CASP8 activity is inhibited; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; CYP2E1 reactions; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cleavage of the damaged purine; Cleavage of the damaged pyrimidine; Cobalamin (Cbl, vitamin B12) transport and metabolism; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DNA methylation; DSCAM interactions; Death Receptor Signalling; Defective ABCC2 causes DJS; Defective RIPK1-mediated regulated necrosis; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Defective pyroptosis; Defective translocation of RB1 mutants to the nucleus; Depolymerisation of the Nuclear Lamina; Deposition of new CENPA-containing nucleosomes at the centromere; Depurination; Depyrimidination; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Dimerization of procaspase-8; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; E2F mediated regulation of DNA replication; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FCERI mediated MAPK activation; FLT3 signaling in disease; FOXO-mediated transcription; FOXO-mediated transcription of cell cycle genes; Factors involved in megakaryocyte development and platelet production; FasL/ CD95L signaling; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Formation of Senescence-Associated Heterochromatin Foci (SAHF); Formation of apoptosome; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; Gene Silencing by RNA; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Heme biosynthesis; Heme degradation; Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Inhibition of DNA recombination at telomere; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Interleukin-1 family signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Iron uptake and transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; Loss of Function of TP53 in Cancer; Loss of function of TP53 in cancer due to loss of tetramerization ability; M Phase; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Meiosis; Meiotic recombination; Meiotic synapsis; Metabolism; Metabolism of lipids; Metabolism of nucleotides; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Microbial modulation of RIPK1-mediated regulated necrosis; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NADE modulates death signalling; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; NTRK3 as a dependence receptor; Negative epigenetic regulation of rRNA expression; Nervous system development; Netrin-1 signaling; Neurodegenerative Diseases; Neutrophil degranulation; NoRC negatively regulates rRNA expression; Nonhomologous End-Joining (NHEJ); Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nucleosome assembly; Nucleotide salvage; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PKMTs methylate histone lysines; PRC2 methylates histones and DNA; PTEN Regulation; Packaging Of Telomere Ends; Phase I - Functionalization of compounds; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Processing of DNA double-strand break ends; Programmed Cell Death; Protein folding; Purine salvage; Pyrimidine salvage; Pyroptosis; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases activate PKNs; RHOD GTPase cycle; RHOF GTPase cycle; RIPK1-mediated regulated necrosis; RMTs methylate histone arginines; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Escape; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates CDKN1A transcription; Recognition and association of DNA glycosylase with site containing an affected purine; Recognition and association of DNA glycosylase with site containing an affected pyrimidine; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling of bile acids and salts; Regulated Necrosis; Regulation by c-FLIP; Regulation of PTEN gene transcription; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Regulation of necroptotic cell death; Regulation of the apoptosome activity; Release of apoptotic factors from the mitochondria; Replication of the SARS-CoV-1 genome; Replication of the SARS-CoV-2 genome; Reproduction; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; S Phase; SARS-CoV Infections; SARS-CoV-1 Genome Replication and Transcription; SARS-CoV-1 Infection; SARS-CoV-2 Genome Replication and Transcription; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SIRT1 negatively regulates rRNA expression; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; SUMOylation of transcription factors; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by Interleukins; Signaling by NOTCH; Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by WNT; Stabilization of p53; Synthesis of Leukotrienes (LT) and Eoxins (EX); TCF dependent signaling in response to WNT; TFAP2 (AP-2) family regulates transcription of cell cycle factors; TLR3-mediated TICAM1-dependent programmed cell death; TNF signaling; TNFR1-induced proapoptotic signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAIL  signaling; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Telomere Maintenance; The citric acid (TCA) cycle and respiratory electron transport; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription of E2F targets under negative control by DREAM complex; Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by small RNAs; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transport of small molecules; Ub-specific processing proteases; WNT5:FZD7-mediated leishmania damping; Xenobiotics; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-A79067928","pert_iname":"etoposide","canonical_smiles":"COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26","inchi_key":"VJJPUSNTGOMMGY-SEMSPOPGSA-N","target":"TOP2A; TOP2B","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"73707602","NameAliasMer":"etoposide","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"ABCB1; ABCC1; ABCC2; ABCC3; ABCG2; APAF1; BAX; CASP2; CASP6; CASP8; CASP9; CDKN1A; CYCS; CYP2E1; CYP3A5; DCK; FAS; H2AFX; KMT2A; LMNB1; MAPK8; MCL1; RB1; TOP2A; TOP2B; TP53","mergeTargets":"TOP2A; TOP2B; ABCB1; ABCC1; ABCC2; ABCC3; ABCG2; APAF1; BAX; CASP2; CASP6; CASP8; CASP9; CDKN1A; CYCS; CYP2E1; CYP3A5; DCK; FAS; H2AFX; KMT2A; LMNB1; MAPK8; MCL1; RB1; TP53","Ntar":26,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; AKT phosphorylates targets in the cytosol; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Abacavir transmembrane transport; Abacavir transport and metabolism; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Aberrant regulation of mitotic exit in cancer due to RB1 defects; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of HOX genes during differentiation; Activation of NOXA and translocation to mitochondria; Activation of PUMA and translocation to mitochondria; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of caspases through apoptosome-mediated cleavage; Activation of the AP-1 family of transcription factors; Activation, myristolyation of BID and translocation to mitochondria; Activation, translocation and oligomerization of BAX; Aflatoxin activation and detoxification; Amyloid fiber formation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Arachidonic acid metabolism; Association of TriC/CCT with target proteins during biosynthesis; Autodegradation of the E3 ubiquitin ligase COP1; Axon guidance; B-WICH complex positively regulates rRNA expression; Base Excision Repair; Base-Excision Repair, AP Site Formation; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Breakdown of the nuclear lamina; C-type lectin receptors (CLRs); CASP8 activity is inhibited; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; CYP2E1 reactions; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cleavage of the damaged purine; Cleavage of the damaged pyrimidine; Cobalamin (Cbl, vitamin B12) transport and metabolism; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DNA methylation; DSCAM interactions; Death Receptor Signalling; Defective ABCC2 causes DJS; Defective RIPK1-mediated regulated necrosis; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Defective pyroptosis; Defective translocation of RB1 mutants to the nucleus; Depolymerisation of the Nuclear Lamina; Deposition of new CENPA-containing nucleosomes at the centromere; Depurination; Depyrimidination; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Dimerization of procaspase-8; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; E2F mediated regulation of DNA replication; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FCERI mediated MAPK activation; FLT3 signaling in disease; FOXO-mediated transcription; FOXO-mediated transcription of cell cycle genes; Factors involved in megakaryocyte development and platelet production; FasL/ CD95L signaling; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Formation of Senescence-Associated Heterochromatin Foci (SAHF); Formation of apoptosome; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; Gene Silencing by RNA; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Heme biosynthesis; Heme degradation; Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Inhibition of DNA recombination at telomere; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Interleukin-1 family signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Iron uptake and transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; Loss of Function of TP53 in Cancer; Loss of function of TP53 in cancer due to loss of tetramerization ability; M Phase; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Meiosis; Meiotic recombination; Meiotic synapsis; Metabolism; Metabolism of lipids; Metabolism of nucleotides; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Microbial modulation of RIPK1-mediated regulated necrosis; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NADE modulates death signalling; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; NTRK3 as a dependence receptor; Negative epigenetic regulation of rRNA expression; Nervous system development; Netrin-1 signaling; Neurodegenerative Diseases; Neutrophil degranulation; NoRC negatively regulates rRNA expression; Nonhomologous End-Joining (NHEJ); Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nucleosome assembly; Nucleotide salvage; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PKMTs methylate histone lysines; PRC2 methylates histones and DNA; PTEN Regulation; Packaging Of Telomere Ends; Phase I - Functionalization of compounds; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Processing of DNA double-strand break ends; Programmed Cell Death; Protein folding; Purine salvage; Pyrimidine salvage; Pyroptosis; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases activate PKNs; RHOD GTPase cycle; RHOF GTPase cycle; RIPK1-mediated regulated necrosis; RMTs methylate histone arginines; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Escape; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates CDKN1A transcription; Recognition and association of DNA glycosylase with site containing an affected purine; Recognition and association of DNA glycosylase with site containing an affected pyrimidine; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling of bile acids and salts; Regulated Necrosis; Regulation by c-FLIP; Regulation of PTEN gene transcription; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Regulation of necroptotic cell death; Regulation of the apoptosome activity; Release of apoptotic factors from the mitochondria; Replication of the SARS-CoV-1 genome; Replication of the SARS-CoV-2 genome; Reproduction; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; S Phase; SARS-CoV Infections; SARS-CoV-1 Genome Replication and Transcription; SARS-CoV-1 Infection; SARS-CoV-2 Genome Replication and Transcription; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SIRT1 negatively regulates rRNA expression; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; SUMOylation of transcription factors; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by Interleukins; Signaling by NOTCH; Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by WNT; Stabilization of p53; Synthesis of Leukotrienes (LT) and Eoxins (EX); TCF dependent signaling in response to WNT; TFAP2 (AP-2) family regulates transcription of cell cycle factors; TLR3-mediated TICAM1-dependent programmed cell death; TNF signaling; TNFR1-induced proapoptotic signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAIL  signaling; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Telomere Maintenance; The citric acid (TCA) cycle and respiratory electron transport; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription of E2F targets under negative control by DREAM complex; Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by small RNAs; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transport of small molecules; Ub-specific processing proteases; WNT5:FZD7-mediated leishmania damping; Xenobiotics; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-A18419789","pert_iname":"etoposide","canonical_smiles":"COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(OCC3=O)C(OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26","inchi_key":"SYKHAYBRYKMZLP-LTGYLHEKSA-N","target":"TOP2A; TOP2B","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"73707602","NameAliasMer":"etoposide","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"ABCB1; ABCC1; ABCC2; ABCC3; ABCG2; APAF1; BAX; CASP2; CASP6; CASP8; CASP9; CDKN1A; CYCS; CYP2E1; CYP3A5; DCK; FAS; H2AFX; KMT2A; LMNB1; MAPK8; MCL1; RB1; TOP2A; TOP2B; TP53","mergeTargets":"TOP2A; TOP2B; ABCB1; ABCC1; ABCC2; ABCC3; ABCG2; APAF1; BAX; CASP2; CASP6; CASP8; CASP9; CDKN1A; CYCS; CYP2E1; CYP3A5; DCK; FAS; H2AFX; KMT2A; LMNB1; MAPK8; MCL1; RB1; TP53","Ntar":26,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; AKT phosphorylates targets in the cytosol; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Abacavir transmembrane transport; Abacavir transport and metabolism; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Aberrant regulation of mitotic exit in cancer due to RB1 defects; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of HOX genes during differentiation; Activation of NOXA and translocation to mitochondria; Activation of PUMA and translocation to mitochondria; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of caspases through apoptosome-mediated cleavage; Activation of the AP-1 family of transcription factors; Activation, myristolyation of BID and translocation to mitochondria; Activation, translocation and oligomerization of BAX; Aflatoxin activation and detoxification; Amyloid fiber formation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Arachidonic acid metabolism; Association of TriC/CCT with target proteins during biosynthesis; Autodegradation of the E3 ubiquitin ligase COP1; Axon guidance; B-WICH complex positively regulates rRNA expression; Base Excision Repair; Base-Excision Repair, AP Site Formation; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Breakdown of the nuclear lamina; C-type lectin receptors (CLRs); CASP8 activity is inhibited; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; CYP2E1 reactions; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cleavage of the damaged purine; Cleavage of the damaged pyrimidine; Cobalamin (Cbl, vitamin B12) transport and metabolism; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DNA methylation; DSCAM interactions; Death Receptor Signalling; Defective ABCC2 causes DJS; Defective RIPK1-mediated regulated necrosis; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Defective pyroptosis; Defective translocation of RB1 mutants to the nucleus; Depolymerisation of the Nuclear Lamina; Deposition of new CENPA-containing nucleosomes at the centromere; Depurination; Depyrimidination; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Dimerization of procaspase-8; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; E2F mediated regulation of DNA replication; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FCERI mediated MAPK activation; FLT3 signaling in disease; FOXO-mediated transcription; FOXO-mediated transcription of cell cycle genes; Factors involved in megakaryocyte development and platelet production; FasL/ CD95L signaling; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Formation of Senescence-Associated Heterochromatin Foci (SAHF); Formation of apoptosome; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; Gene Silencing by RNA; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Heme biosynthesis; Heme degradation; Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Inhibition of DNA recombination at telomere; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Interleukin-1 family signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Iron uptake and transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; Loss of Function of TP53 in Cancer; Loss of function of TP53 in cancer due to loss of tetramerization ability; M Phase; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Meiosis; Meiotic recombination; Meiotic synapsis; Metabolism; Metabolism of lipids; Metabolism of nucleotides; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Microbial modulation of RIPK1-mediated regulated necrosis; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NADE modulates death signalling; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; NTRK3 as a dependence receptor; Negative epigenetic regulation of rRNA expression; Nervous system development; Netrin-1 signaling; Neurodegenerative Diseases; Neutrophil degranulation; NoRC negatively regulates rRNA expression; Nonhomologous End-Joining (NHEJ); Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nucleosome assembly; Nucleotide salvage; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PKMTs methylate histone lysines; PRC2 methylates histones and DNA; PTEN Regulation; Packaging Of Telomere Ends; Phase I - Functionalization of compounds; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Processing of DNA double-strand break ends; Programmed Cell Death; Protein folding; Purine salvage; Pyrimidine salvage; Pyroptosis; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases activate PKNs; RHOD GTPase cycle; RHOF GTPase cycle; RIPK1-mediated regulated necrosis; RMTs methylate histone arginines; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Escape; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates CDKN1A transcription; Recognition and association of DNA glycosylase with site containing an affected purine; Recognition and association of DNA glycosylase with site containing an affected pyrimidine; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling of bile acids and salts; Regulated Necrosis; Regulation by c-FLIP; Regulation of PTEN gene transcription; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Regulation of necroptotic cell death; Regulation of the apoptosome activity; Release of apoptotic factors from the mitochondria; Replication of the SARS-CoV-1 genome; Replication of the SARS-CoV-2 genome; Reproduction; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; S Phase; SARS-CoV Infections; SARS-CoV-1 Genome Replication and Transcription; SARS-CoV-1 Infection; SARS-CoV-2 Genome Replication and Transcription; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SIRT1 negatively regulates rRNA expression; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; SUMOylation of transcription factors; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by Interleukins; Signaling by NOTCH; Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by WNT; Stabilization of p53; Synthesis of Leukotrienes (LT) and Eoxins (EX); TCF dependent signaling in response to WNT; TFAP2 (AP-2) family regulates transcription of cell cycle factors; TLR3-mediated TICAM1-dependent programmed cell death; TNF signaling; TNFR1-induced proapoptotic signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAIL  signaling; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Telomere Maintenance; The citric acid (TCA) cycle and respiratory electron transport; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription of E2F targets under negative control by DREAM complex; Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by small RNAs; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transport of small molecules; Ub-specific processing proteases; WNT5:FZD7-mediated leishmania damping; Xenobiotics; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-A02579693","pert_iname":"etoposide","canonical_smiles":"COc1cc(cc(OC)c1O)C1C2C(COC2=O)C(OC2OC3COC(C)OC3C(O)C2O)C2C1=CC1=C2OCO1","inchi_key":"DOXHGVQIEQIIIV-UHFFFAOYSA-N","target":"TOP2A; TOP2B","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"73707602","NameAliasMer":"etoposide","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"ABCB1; ABCC1; ABCC2; ABCC3; ABCG2; APAF1; BAX; CASP2; CASP6; CASP8; CASP9; CDKN1A; CYCS; CYP2E1; CYP3A5; DCK; FAS; H2AFX; KMT2A; LMNB1; MAPK8; MCL1; RB1; TOP2A; TOP2B; TP53","mergeTargets":"TOP2A; TOP2B; ABCB1; ABCC1; ABCC2; ABCC3; ABCG2; APAF1; BAX; CASP2; CASP6; CASP8; CASP9; CDKN1A; CYCS; CYP2E1; CYP3A5; DCK; FAS; H2AFX; KMT2A; LMNB1; MAPK8; MCL1; RB1; TP53","Ntar":26,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; AKT phosphorylates targets in the cytosol; APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Abacavir transmembrane transport; Abacavir transport and metabolism; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Aberrant regulation of mitotic exit in cancer due to RB1 defects; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of HOX genes during differentiation; Activation of NOXA and translocation to mitochondria; Activation of PUMA and translocation to mitochondria; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of caspases through apoptosome-mediated cleavage; Activation of the AP-1 family of transcription factors; Activation, myristolyation of BID and translocation to mitochondria; Activation, translocation and oligomerization of BAX; Aflatoxin activation and detoxification; Amyloid fiber formation; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Arachidonic acid metabolism; Association of TriC/CCT with target proteins during biosynthesis; Autodegradation of the E3 ubiquitin ligase COP1; Axon guidance; B-WICH complex positively regulates rRNA expression; Base Excision Repair; Base-Excision Repair, AP Site Formation; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Breakdown of the nuclear lamina; C-type lectin receptors (CLRs); CASP8 activity is inhibited; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; CYP2E1 reactions; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cleavage of the damaged purine; Cleavage of the damaged pyrimidine; Cobalamin (Cbl, vitamin B12) transport and metabolism; Condensation of Prophase Chromosomes; Constitutive Signaling by AKT1 E17K in Cancer; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DNA methylation; DSCAM interactions; Death Receptor Signalling; Defective ABCC2 causes DJS; Defective RIPK1-mediated regulated necrosis; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Defective pyroptosis; Defective translocation of RB1 mutants to the nucleus; Depolymerisation of the Nuclear Lamina; Deposition of new CENPA-containing nucleosomes at the centromere; Depurination; Depyrimidination; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Dimerization of procaspase-8; Disease; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; E2F mediated regulation of DNA replication; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; FCERI mediated MAPK activation; FLT3 signaling in disease; FOXO-mediated transcription; FOXO-mediated transcription of cell cycle genes; Factors involved in megakaryocyte development and platelet production; FasL/ CD95L signaling; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Formation of Senescence-Associated Heterochromatin Foci (SAHF); Formation of apoptosome; Formation of the beta-catenin:TCF transactivating complex; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; Gene Silencing by RNA; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Heme biosynthesis; Heme degradation; Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Inhibition of DNA recombination at telomere; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Interleukin-1 family signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Iron uptake and transport; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; Loss of Function of TP53 in Cancer; Loss of function of TP53 in cancer due to loss of tetramerization ability; M Phase; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Meiosis; Meiotic recombination; Meiotic synapsis; Metabolism; Metabolism of lipids; Metabolism of nucleotides; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Microbial modulation of RIPK1-mediated regulated necrosis; Mitochondrial biogenesis; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NADE modulates death signalling; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; NTRK3 as a dependence receptor; Negative epigenetic regulation of rRNA expression; Nervous system development; Netrin-1 signaling; Neurodegenerative Diseases; Neutrophil degranulation; NoRC negatively regulates rRNA expression; Nonhomologous End-Joining (NHEJ); Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nucleosome assembly; Nucleotide salvage; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI3K/AKT Signaling in Cancer; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PKMTs methylate histone lysines; PRC2 methylates histones and DNA; PTEN Regulation; Packaging Of Telomere Ends; Phase I - Functionalization of compounds; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Processing of DNA double-strand break ends; Programmed Cell Death; Protein folding; Purine salvage; Pyrimidine salvage; Pyroptosis; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases activate PKNs; RHOD GTPase cycle; RHOF GTPase cycle; RIPK1-mediated regulated necrosis; RMTs methylate histone arginines; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Escape; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates CDKN1A transcription; Recognition and association of DNA glycosylase with site containing an affected purine; Recognition and association of DNA glycosylase with site containing an affected pyrimidine; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling of bile acids and salts; Regulated Necrosis; Regulation by c-FLIP; Regulation of PTEN gene transcription; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Regulation of necroptotic cell death; Regulation of the apoptosome activity; Release of apoptotic factors from the mitochondria; Replication of the SARS-CoV-1 genome; Replication of the SARS-CoV-2 genome; Reproduction; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; S Phase; SARS-CoV Infections; SARS-CoV-1 Genome Replication and Transcription; SARS-CoV-1 Infection; SARS-CoV-2 Genome Replication and Transcription; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SIRT1 negatively regulates rRNA expression; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; SUMOylation of transcription factors; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by Interleukins; Signaling by NOTCH; Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by WNT; Stabilization of p53; Synthesis of Leukotrienes (LT) and Eoxins (EX); TCF dependent signaling in response to WNT; TFAP2 (AP-2) family regulates transcription of cell cycle factors; TLR3-mediated TICAM1-dependent programmed cell death; TNF signaling; TNFR1-induced proapoptotic signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAIL  signaling; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Telomere Maintenance; The citric acid (TCA) cycle and respiratory electron transport; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription of E2F targets under negative control by DREAM complex; Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by small RNAs; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transport of small molecules; Ub-specific processing proteases; WNT5:FZD7-mediated leishmania damping; Xenobiotics; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K69650333","pert_iname":"idarubicin","canonical_smiles":"C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c12)C(C)=O","inchi_key":"XDXDZDZNSLXDNA-TZNDIEGXSA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"42594","chembl_id":"CHEMBL25839","molregno":31468,"PubChem_ID":42594,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"idarubicin","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"ABCG2; TOP2A","mergeTargets":"TOP2A; ABCG2","Ntar":2,"isLAD":false,"Target_pathway":"Abacavir transmembrane transport; Abacavir transport and metabolism; Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Heme biosynthesis; Heme degradation; Iron uptake and transport; Metabolism; Metabolism of porphyrins; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex; Transport of small molecules"}
{"pert_id":"BRD-A71390734","pert_iname":"idarubicin","canonical_smiles":"CC1OC(CC(N)C1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c12)C(C)=O","inchi_key":"XDXDZDZNSLXDNA-YMYDAGKFSA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","is_touchstone":0,"pubchem_cid":"42594","chembl_id":"CHEMBL25839","molregno":31468,"PubChem_ID":42594,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"idarubicin","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"ABCG2; TOP2A","mergeTargets":"TOP2A; ABCG2","Ntar":2,"isLAD":false,"Target_pathway":"Abacavir transmembrane transport; Abacavir transport and metabolism; Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Heme biosynthesis; Heme degradation; Iron uptake and transport; Metabolism; Metabolism of porphyrins; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex; Transport of small molecules"}
{"pert_id":"BRD-K08547377","pert_iname":"irinotecan","canonical_smiles":"CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc12","inchi_key":"UWKQSNNFCGGAFS-XIFFEERXSA-N","target":"TOP1","MOA":"Topoisomerase inhibitor","is_touchstone":1,"pubchem_cid":"60838","chembl_id":"CHEMBL481","molregno":5985,"PubChem_ID":60838,"DrugBank_ID":"DB00762","pref_name":"IRINOTECAN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1995,"availability_type":1,"usan_stem":"-tecan","usan_stem_definition":"antineoplastics (camptothecine derivatives)","indication_class":"Antineoplastic (DNA topoisomerase I Inhibitor)","withdrawn_flag":0,"NameAliasMer":"irinotecan","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"ABCB1; ABCC2; ABCG2; CES2; CES5A; CYP3A5; TOP1; TOP1MT","mergeTargets":"TOP1; ABCB1; ABCC2; ABCG2; CES2; CES5A; CYP3A5; TOP1MT","Ntar":8,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Aflatoxin activation and detoxification; Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective ABCC2 causes DJS; Disease; Disorders of transmembrane transporters; Heme biosynthesis; Heme degradation; Iron uptake and transport; Metabolism; Metabolism of porphyrins; Metabolism of proteins; Phase I - Functionalization of compounds; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K45152786","pert_iname":"merbarone","canonical_smiles":"O=C(Nc1ccccc1)C1C(=O)NC(=S)NC1=O","inchi_key":"JARCFMKMOFFIGZ-UHFFFAOYSA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","NameAliasMer":"merbarone","mergeMOA":"Topoisomerase inhibitor","mergeTargets":"TOP2A","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K21680192","pert_iname":"mitoxantrone","canonical_smiles":"OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12","inchi_key":"KKZJGLLVHKMTCM-UHFFFAOYSA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","is_touchstone":1,"pubchem_cid":"4212","chembl_id":"CHEMBL58","molregno":4504,"PubChem_ID":4212,"DrugBank_ID":"DB01204","pref_name":"MITOXANTRONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1987,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1980,"availability_type":1,"usan_stem":"-antrone","usan_stem_definition":"antineoplastics, anthraquinone derivatives","indication_class":"Antineoplastic","withdrawn_flag":0,"NameAliasMer":"mitoxantrone","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"ABCB1; ABCC1; ABCG2; PIM1; TOP2A; TOP2B","mergeTargets":"TOP2A; ABCB1; ABCC1; ABCG2; PIM1; TOP2B","Ntar":6,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Arachidonic acid metabolism; Cell Cycle; Cell Cycle, Mitotic; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cobalamin (Cbl, vitamin B12) transport and metabolism; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Disease; Diseases of signal transduction by growth factor receptors and second messengers; FLT3 signaling in disease; Fatty acid metabolism; G0 and Early G1; Heme biosynthesis; Heme degradation; Immune System; Interleukin-4 and Interleukin-13 signaling; Iron uptake and transport; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; Post-translational protein modification; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by Interleukins; Synthesis of Leukotrienes (LT) and Eoxins (EX); Transcription of E2F targets under negative control by DREAM complex; Transport of small molecules"}
{"pert_id":"BRD-K83794624","pert_iname":"pirarubicin","canonical_smiles":"COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O[C@@H]6CCCCO6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO","inchi_key":"KMSKQZKKOZQFFG-YXRRJAAWSA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","is_touchstone":1,"pubchem_cid":"11296583","chembl_id":"CHEMBL2354444","molregno":1531633,"PubChem_ID":11296583,"DrugBank_ID":"DB11616","pref_name":"PIRARUBICIN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-rubicin","usan_stem_definition":"antineoplastic antibiotics (daunorubicin type)","withdrawn_flag":0,"NameAliasMer":"pirarubicin","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"ABCB1; TOP2A","mergeTargets":"TOP2A; ABCB1","Ntar":2,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex; Transport of small molecules"}
{"pert_id":"BRD-K89561498","pert_iname":"SN-38","canonical_smiles":"CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(O)cc12","inchi_key":"FJHBVJOVLFPMQE-QFIPXVFZSA-N","target":"TOP1","MOA":"Topoisomerase inhibitor","is_touchstone":1,"pubchem_cid":"4014291","chembl_id":"CHEMBL10206","molregno":7541,"PubChem_ID":4014291,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SN-38","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"TOP1","mergeTargets":"TOP1","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism of proteins; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins"}
{"pert_id":"BRD-A36630025","pert_iname":"SN-38","canonical_smiles":"CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc5ccc(O)cc15","inchi_key":"FJHBVJOVLFPMQE-UHFFFAOYSA-N","target":"TOP1","MOA":"Topoisomerase inhibitor","is_touchstone":1,"pubchem_cid":"4014291","chembl_id":"CHEMBL10206","molregno":7541,"PubChem_ID":4014291,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SN-38","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"TOP1","mergeTargets":"TOP1","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism of proteins; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins"}
{"pert_id":"BRD-K09426783","pert_iname":"TAS-103","canonical_smiles":"CN(C)CCNc1nc2cc(O)ccc2c2-c3ccccc3C(=O)c12","inchi_key":"ROWSTIYZUWEOMM-UHFFFAOYSA-N","target":"TOP1","MOA":"Topoisomerase inhibitor","NameAliasMer":"TAS-103","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"TOP1","mergeTargets":"TOP1","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism of proteins; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins"}
{"pert_id":"BRD-A35588707","pert_iname":"teniposide","canonical_smiles":"COc1cc(cc(OC)c1O)[C@H]1[C@@H]2C(COC2=O)C(O[C@@H]2O[C@@H]3CO[C@H](OC3[C@H](O)[C@H]2O)c2cccs2)c2cc3OCOc3cc12","inchi_key":"NRUKOCRGYNPUPR-OQMCATNJSA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","is_touchstone":1,"pubchem_cid":"5396","chembl_id":"CHEMBL1571037","molregno":994921,"PubChem_ID":5396,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"teniposide","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"ABCC3; CYP2C9; CYP3A5; TOP2A","mergeTargets":"TOP2A; ABCC3; CYP2C9; CYP3A5","Ntar":4,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cell Cycle; Cell Cycle, Mitotic; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; G0 and Early G1; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitotic G1 phase and G1/S transition; Phase I - Functionalization of compounds; Post-translational protein modification; Recycling of bile acids and salts; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transcription of E2F targets under negative control by DREAM complex; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K55696337","pert_iname":"topotecan","canonical_smiles":"CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O","inchi_key":"UCFGDBYHRUNTLO-QHCPKHFHSA-N","target":"TOP1","MOA":"Topoisomerase inhibitor","is_touchstone":1,"pubchem_cid":"5515","chembl_id":"CHEMBL305801","molregno":115023,"PubChem_ID":5515,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"topotecan","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"ABCB1; ABCG2; TOP1; TOP1MT","mergeTargets":"TOP1; ABCB1; ABCG2; TOP1MT","Ntar":4,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Heme biosynthesis; Heme degradation; Iron uptake and transport; Metabolism; Metabolism of porphyrins; Metabolism of proteins; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transport of small molecules"}
{"pert_id":"BRD-A59985574","pert_iname":"topotecan","canonical_smiles":"CCC1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O","inchi_key":"UCFGDBYHRUNTLO-UHFFFAOYSA-N","target":"TOP1","MOA":"Topoisomerase inhibitor","is_touchstone":1,"pubchem_cid":"5515","chembl_id":"CHEMBL305801","molregno":115023,"PubChem_ID":5515,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"topotecan","MOAclue":"Topoisomerase inhibitor","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"ABCB1; ABCG2; TOP1; TOP1MT","mergeTargets":"TOP1; ABCB1; ABCG2; TOP1MT","Ntar":4,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Heme biosynthesis; Heme degradation; Iron uptake and transport; Metabolism; Metabolism of porphyrins; Metabolism of proteins; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transport of small molecules"}
{"pert_id":"BRD-K23677682","pert_iname":"voreloxin","canonical_smiles":"CN[C@H]1CN(C[C@@H]1OC)c1ccc2c(n1)n(cc(C(O)=O)c2=O)-c1nccs1","inchi_key":"XZAFZXJXZHRNAQ-STQMWFEESA-N","target":"TOP2A","MOA":"Topoisomerase inhibitor","NameAliasMer":"voreloxin","mergeMOA":"Topoisomerase inhibitor","mergeTargets":"TOP2A","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K31965398","pert_iname":"aclarubicin","target":"TOP1; TOP2A","MOA":"Topoisomerase inhibitor","NameAliasMer":"aclarubicin","mergeMOA":"Topoisomerase inhibitor","t_gn_sym":"TOP1; TOP2A","mergeTargets":"TOP1; TOP2A","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G0 and Early G1; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex"}
{"pert_id":"BRD-K67582595","pert_iname":"BRD-K67582595","canonical_smiles":"CCCN1CCc2cccc-3c2[C@@H]1Cc1ccc(O)c(O)c-31","inchi_key":"BTGAJCKRXPNBFI-HNNXBMFYSA-N","target":"DRD1; DRD2","MOA":"Anti-amyloidogenic agent; Dopamine receptor agonist","is_touchstone":0,"pubchem_cid":"5311191","chembl_id":"CHEMBL330274","molregno":154457,"PubChem_ID":5311191,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K67582595","mergeMOA":"Anti-amyloidogenic agent; Dopamine receptor agonist","mergeTargets":"DRD1; DRD2","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K22010301","pert_iname":"JLK-6","canonical_smiles":"COc1oc(=O)c2cc(N)ccc2c1Cl","inchi_key":"AMDGKLWVCUXONP-UHFFFAOYSA-N","target":"PSEN1","MOA":"Anti-amyloidogenic agent; Gamma secretase inhibitor","is_touchstone":1,"pubchem_cid":"3803","chembl_id":"CHEMBL149518","molregno":252633,"PubChem_ID":3803,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JLK-6","MOAclue":"Gamma secretase inhibitor; Anti-amyloidogenic","mergeMOA":"Anti-amyloidogenic agent; Gamma secretase inhibitor; Anti-amyloidogenic","t_gn_sym":"PSEN1","mergeTargets":"PSEN1","Ntar":1,"isLAD":false,"Target_pathway":"Activated NOTCH1 Transmits Signal to the Nucleus; Axon guidance; Cell death signalling via NRAGE, NRIF and NADE; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Death Receptor Signalling; Degradation of the extracellular matrix; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; Extracellular matrix organization; Immune System; Innate Immune System; NOTCH2 Activation and Transmission of Signal to the Nucleus; NOTCH3 Activation and Transmission of Signal to the Nucleus; NOTCH4 Activation and Transmission of Signal to the Nucleus; NRIF signals cell death from the nucleus; Nervous system development; Neutrophil degranulation; Noncanonical activation of NOTCH3; Nuclear signaling by ERBB4; Regulated proteolysis of p75NTR; Signal Transduction; Signaling by ERBB4; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH2; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by Receptor Tyrosine Kinases; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K98143539","pert_iname":"compound-w","canonical_smiles":"OC(=O)c1cc(Oc2ccc(cc2)[N+]([O-])=O)cc(Oc2ccc(cc2)[N+]([O-])=O)c1","inchi_key":"JOSXKPZXMVHRKU-UHFFFAOYSA-N","target":"BACE1","MOA":"Beta secretase inhibitor","NameAliasMer":"compound-w","mergeMOA":"Beta secretase inhibitor","mergeTargets":"BACE1","Ntar":1,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Metabolism of proteins"}
{"pert_id":"BRD-K52818472","pert_iname":"ivacaftor","canonical_smiles":"CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C","inchi_key":"PURKAOJPTOLRMP-UHFFFAOYSA-N","target":"CFTR","MOA":"CFTR channel potentiator","NameAliasMer":"ivacaftor","mergeMOA":"CFTR channel potentiator","t_gn_sym":"CFTR","mergeTargets":"CFTR","Ntar":1,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Aggrephagy; Autophagy; Cargo recognition for clathrin-mediated endocytosis; Chaperone Mediated Autophagy; Clathrin-mediated endocytosis; Defective CFTR causes cystic fibrosis; Deubiquitination; Disease; Disorders of transmembrane transporters; Late endosomal microautophagy; Macroautophagy; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; Selective autophagy; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K36680103","pert_iname":"omecamtiv-mecarbil","canonical_smiles":"COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1","inchi_key":"RFUBTTPMWSKEIW-UHFFFAOYSA-N","target":"MYBPC3","MOA":"Cardiac myosin activator; Unidentified pharmacological activity","NameAliasMer":"omecamtiv-mecarbil","mergeMOA":"Cardiac myosin activator; Unidentified pharmacological activity","mergeTargets":"MYBPC3","Ntar":1,"isLAD":false,"Target_pathway":"Muscle contraction; Striated Muscle Contraction"}
{"pert_id":"BRD-K11292736","pert_iname":"ambenonium","canonical_smiles":"CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl","inchi_key":"OMHBPUNFVFNHJK-UHFFFAOYSA-P","target":"ACHE","MOA":"Cholinesterase inhibitor","NameAliasMer":"ambenonium","mergeMOA":"Cholinesterase inhibitor","t_gn_sym":"ACHE","mergeTargets":"ACHE","Ntar":1,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K69688083","pert_iname":"mestinon","canonical_smiles":"CN(C)C(=O)Oc1ccc[n+](C)c1","inchi_key":"RVOLLAQWKVFTGE-UHFFFAOYSA-N","target":"ACHE","MOA":"Cholinesterase inhibitor","is_touchstone":1,"pubchem_cid":"7550","NameAliasMer":"mestinon","MOAclue":"Cholinesterase inhibitor","mergeMOA":"Cholinesterase inhibitor","t_gn_sym":"ACHE; BCHE","mergeTargets":"ACHE; BCHE","Ntar":2,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K25650355","pert_iname":"physostigmine","canonical_smiles":"CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1","inchi_key":"PIJVFDBKTWXHHD-HIFRSBDPSA-N","target":"ACHE","MOA":"Cholinesterase inhibitor; Acetylcholinesterase inhibitor","is_touchstone":1,"pubchem_cid":"16212981","chembl_id":"CHEMBL1443856","molregno":867740,"PubChem_ID":16212981,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"physostigmine","MOAclue":"Acetylcholinesterase inhibitor; Cholinesterase inhibitor","mergeMOA":"Cholinesterase inhibitor; Acetylcholinesterase inhibitor","t_gn_sym":"ACHE; BCHE; CHRNA4; CHRNB2","mergeTargets":"ACHE; BCHE; CHRNA4; CHRNB2","Ntar":4,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Glycerophospholipid biosynthesis; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Peptide hormone metabolism; Phospholipid metabolism; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A37052580","pert_iname":"physostigmine","canonical_smiles":"CNC(=O)Oc1ccc2N(C)C3N(C)CC[C@@]3(C)c2c1","inchi_key":"PIJVFDBKTWXHHD-WUJWULDRSA-N","target":"ACHE","MOA":"Cholinesterase inhibitor; Acetylcholinesterase inhibitor","is_touchstone":1,"pubchem_cid":"16212981","chembl_id":"CHEMBL1443856","molregno":867740,"PubChem_ID":16212981,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"physostigmine","MOAclue":"Acetylcholinesterase inhibitor; Cholinesterase inhibitor","mergeMOA":"Cholinesterase inhibitor; Acetylcholinesterase inhibitor","t_gn_sym":"ACHE; BCHE; CHRNA4; CHRNB2","mergeTargets":"ACHE; BCHE; CHRNA4; CHRNB2","Ntar":4,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Glycerophospholipid biosynthesis; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Peptide hormone metabolism; Phospholipid metabolism; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K57222227","pert_iname":"indometacin","canonical_smiles":"COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1","inchi_key":"CGIGDMFJXJATDK-UHFFFAOYSA-N","target":"PTGDR2; PPARG; PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"3715","chembl_id":"CHEMBL6","molregno":173,"PubChem_ID":3715,"DrugBank_ID":"DB00328","pref_name":"INDOMETHACIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1965,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"indication_class":"Anti-Inflammatory","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"indometacin","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"AKR1C3; GLO1; PLA2G2A; PPARA; PPARG; PTGDR2; PTGR2; SLC46A1","mergeTargets":"PTGDR2; PPARG; PTGS1; PTGS2; AKR1C3; GLO1; PLA2G2A; PPARA; PTGR2; SLC46A1","Ntar":10,"isLAD":true,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Antimicrobial peptides; Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Eicosanoid ligand-binding receptors; Fatty acid metabolism; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Heme signaling; Immune System; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Iron uptake and transport; MECP2 regulates transcription factors; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of folate and pterines; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial biogenesis; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Phase I - Functionalization of compounds; Phospholipid metabolism; Post-translational protein modification; Prostanoid ligand receptors; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RA biosynthesis pathway; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of PTEN gene transcription; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of PA; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; Visual phototransduction"}
{"pert_id":"BRD-K80267133","pert_iname":"aminosalicylic-acid","canonical_smiles":"Nc1ccc(C(O)=O)c(O)c1","inchi_key":"WUBBRNOQWQTFEX-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":0,"pubchem_cid":"4649","chembl_id":"CHEMBL1169","molregno":190484,"PubChem_ID":4649,"DrugBank_ID":"DB00233","pref_name":"AMINOSALICYLIC ACID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1950,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-sal-","usan_stem_definition":"anti-inflammatory agents (salicylic acid derivatives)","indication_class":"Antibacterial (tuberculostatic)","withdrawn_flag":0,"mechanism_of_action":"Dihydrofolate reductase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"PAS is incorporated into the folate pathway by dihydropteroate synthase (DHPS) and dihydrofolate synthase (DHFS) to generate a hydroxyl dihydrofolate antimetabolite, which in turn inhibits DHFR enzymatic activity. Mechanism in Crohn's disease/ulcerative colitis may be through PPAR-gamma/NF-kappa-B inhibition","NameAliasMer":"aminosalicylic-acid","mergeMOA":"Cyclooxygenase inhibitor; Dihydrofolate reductase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K67563174","pert_iname":"acemetacin","canonical_smiles":"COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(O)=O)c2c1","inchi_key":"FSQKKOOTNAMONP-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":0,"pubchem_cid":"1981","chembl_id":"CHEMBL189171","molregno":314587,"PubChem_ID":1981,"DrugBank_ID":"DB13783","pref_name":"ACEMETACIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-metacin","usan_stem_definition":"anti-inflammatory agents (indomethacin type)","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Non-steroidal anti-inflammatory drug. Acemetacin works by blocking the effect of natural substances called cyclo-oxygenase (COX) enzymes. These enzymes help to make other chemicals in the body, called prostaglandins. Some prostaglandins are produced at sites of injury or damage, and cause pain and inflammation. By blocking the effect of COX enzymes, fewer prostaglandins are produced, which means pain and inflammation are eased.","selectivity_comment":"It has modest selectivity for COX-1.","NameAliasMer":"acemetacin","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-A39172021","pert_iname":"ampiroxicam","canonical_smiles":"CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)Nc1ccccn1","inchi_key":"LSNWBKACGXCGAJ-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"2176","chembl_id":"CHEMBL1566249","molregno":990133,"PubChem_ID":2176,"pref_name":"AMPIROXICAM","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-icam","usan_stem_definition":"anti-inflammatory agents (isoxicam type)","withdrawn_flag":0,"NameAliasMer":"ampiroxicam","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K70924353","pert_iname":"amtolmetin-guacil","canonical_smiles":"COc1ccccc1OC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C","inchi_key":"CWJNMKKMGIAGDK-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","NameAliasMer":"amtolmetin-guacil","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K88219015","pert_iname":"asaraldehyde","canonical_smiles":"COc1cc(OC)c(C=O)cc1OC","inchi_key":"IAJBQAYHSQIQRE-UHFFFAOYSA-N","target":"PTGS2","MOA":"Cyclooxygenase inhibitor","NameAliasMer":"asaraldehyde","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS2","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K11433652","pert_iname":"aspirin","canonical_smiles":"CC(=O)Oc1ccccc1C(O)=O","inchi_key":"BSYNRYMUTXBXSQ-UHFFFAOYSA-N","target":"PTGS1; PTGS2; TP53","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"2244","chembl_id":"CHEMBL25","molregno":1280,"PubChem_ID":2244,"DrugBank_ID":"DB00945","pref_name":"ASPIRIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1950,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":2,"indication_class":"Analgesic; Antirheumatic; Antipyretic","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"aspirin","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"AKR1C1; ASIC3; CRP; EDNRA; EPX; HSPA5; IKBKB; LPO; LTF; MPO; NFKB1; NFKB2; NFKBIA; PRKAA1; PRKAA2; PRKAB1; PRKAB2; PRKAG1; PRKAG2; PRKAG3; PTGIR; RPS6KA3; SELP; SERPINC1; TF; TP53","mergeTargets":"PTGS1; PTGS2; TP53; AKR1C1; ASIC3; CRP; EDNRA; EPX; HSPA5; IKBKB; LPO; LTF; MPO; NFKB1; NFKB2; NFKBIA; PRKAA1; PRKAA2; PRKAB1; PRKAB2; PRKAG1; PRKAG2; PRKAG3; PTGIR; RPS6KA3; SELP; SERPINC1; TF","Ntar":28,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AMPK inhibits chREBP transcriptional activation activity; ATF6 (ATF6-alpha) activates chaperone genes; ATF6 (ATF6-alpha) activates chaperones; Activation of AMPK downstream of NMDARs; Activation of BH3-only proteins; Activation of NF-kappaB in B cells; Activation of NMDA receptors and postsynaptic events; Activation of NOXA and translocation to mitochondria; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of PUMA and translocation to mitochondria; Adaptive Immune System; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Antigen Presentation: Folding, assembly and peptide loading of class I MHC; Antigen processing-Cross presentation; Antimicrobial peptides; Apoptosis; Arachidonic acid metabolism; Association of TriC/CCT with target proteins during biosynthesis; Autodegradation of the E3 ubiquitin ligase COP1; Autophagy; Axon guidance; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; COX reactions; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cargo recognition for clathrin-mediated endocytosis; Carnitine metabolism; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Cell surface interactions at the vascular wall; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Classical antibody-mediated complement activation; Clathrin-mediated endocytosis; Common Pathway of Fibrin Clot Formation; Complement cascade; Creation of C4 and C2 activators; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Deubiquitination; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of programmed cell death; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; ERK/MAPK targets; Eicosanoid ligand-binding receptors; Energy dependent regulation of mTOR by LKB1-AMPK; Events associated with phagocytolytic activity of PMN cells; FCERI mediated NF-kB activation; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Formation of Fibrin Clot (Clotting Cascade); Formation of Senescence-Associated Heterochromatin Foci (SAHF); G alpha (q) signalling events; G alpha (s) signalling events; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Hemostasis; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; IRE1alpha activates chaperones; IkBA variant leads to EDA-ID; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inflammasomes; Initial triggering of complement; Innate Immune System; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Intrinsic Pathway of Fibrin Clot Formation; Ion channel transport; Iron uptake and transport; L1CAM interactions; Latent infection - Other responses of Mtb to phagocytosis; Leishmania infection; Leishmania parasite growth and survival; Lipophagy; Loss of Function of TP53 in Cancer; Loss of function of TP53 in cancer due to loss of tetramerization ability; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK targets/ Nuclear events mediated by MAP kinases; MTOR signalling; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metal sequestration by antimicrobial proteins; Mitochondrial biogenesis; Mitotic G2-G2/M phases; Mtb iron assimilation by chelation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NGF-stimulated transcription; NIK-->noncanonical NF-kB signaling; NOD1/2 Signaling Pathway; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PERK regulates gene expression; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PKMTs methylate histone lysines; PTEN Regulation; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Post-translational protein phosphorylation; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Programmed Cell Death; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; Protein folding; Purinergic signaling in leishmaniasis infection; Pyroptosis; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; RSK activation; RUNX3 regulates CDKN1A transcription; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Recycling pathway of L1; Regulated Necrosis; Regulated proteolysis of p75NTR; Regulation of HSF1-mediated heat shock response; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PTEN gene transcription; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression; Regulation of TP53 Expression and Degradation; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; SUMOylation of transcription factors; Selective autophagy; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by the B Cell Receptor (BCR); Stabilization of p53; Stimuli-sensing channels; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR2 non-canonical NF-kB pathway; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; The role of GTSE1 in G2/M progression after G2 checkpoint; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; Transferrin endocytosis and recycling; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of small molecules; Ub-specific processing proteases; Unfolded Protein Response (UPR); Vesicle-mediated transport; Visual phototransduction; ZBP1(DAI) mediated induction of type I IFNs; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A70182876","pert_iname":"azapropazone","canonical_smiles":"CCCC1C(=O)N2N(C1=O)c1cc(C)ccc1N=C2N(C)C","inchi_key":"MPHPHYZQRGLTBO-UHFFFAOYSA-N","target":"PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":0,"pubchem_cid":"26098","chembl_id":"CHEMBL1565476","molregno":989360,"PubChem_ID":26098,"pref_name":"APAZONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"availability_type":-1,"indication_class":"Anti-Inflammatory","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Apazone is a non-steroidal antiinflammatory drug that has a weak anti-cyclooxygenase-1 and anti-cyclooxygenase-2 activity.","selectivity_comment":"Apazone has a weak anti-cyclooxygenase-1 and anti-cyclooxygenase-2 activity.","NameAliasMer":"azapropazone","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS2","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K41410256","pert_iname":"balsalazide","canonical_smiles":"OC(=O)CCNC(=O)c1ccc(cc1)N=Nc1ccc(O)c(c1)C(O)=O","inchi_key":"IPOKCKJONYRRHP-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"6335412","NameAliasMer":"balsalazide","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"ALOX5; PPARG","mergeTargets":"PTGS1; PTGS2; ALOX5; PPARG","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Developmental Biology; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K47679368","pert_iname":"bromfenac","canonical_smiles":"Nc1c(CC(O)=O)cccc1C(=O)c1ccc(Br)cc1","inchi_key":"ZBPLOVFIXSTCRZ-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"60726","chembl_id":"CHEMBL1077","molregno":140107,"PubChem_ID":60726,"DrugBank_ID":"DB00963","pref_name":"BROMFENAC","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1986,"availability_type":1,"usan_stem":"-ac","usan_stem_definition":"anti-inflammatory agents (acetic acid derivatives)","indication_class":"Analgesic","withdrawn_flag":1,"NameAliasMer":"bromfenac","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-A17411484","pert_iname":"carprofen","canonical_smiles":"CC(C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21","inchi_key":"PUXBGTOOZJQSKH-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"2581","chembl_id":"CHEMBL1316","molregno":264453,"PubChem_ID":2581,"DrugBank_ID":"DB00821","pref_name":"CARPROFEN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1987,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":0,"usan_stem":"-profen","usan_stem_definition":"anti-inflammatory/analgesic agents (ibuprofen type)","indication_class":"Anti-Inflammatory","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase-2 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Selective","NameAliasMer":"carprofen","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor; Cyclooxygenase-2 inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K02637541","pert_iname":"celecoxib","canonical_smiles":"Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F","inchi_key":"RZEKVGVHFLEQIL-UHFFFAOYSA-N","target":"PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"2662","chembl_id":"CHEMBL118","molregno":18694,"PubChem_ID":2662,"DrugBank_ID":"DB00482","pref_name":"CELECOXIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1998,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1998,"availability_type":1,"usan_stem":"-coxib","usan_stem_definition":"cyclooxygenase-2 inhibitors","withdrawn_flag":1,"mechanism_of_action":"Cyclooxygenase-2 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"celecoxib","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor; Cyclooxygenase-2 inhibitor","t_gn_sym":"ABCB1; ABCB5; ABCG2; CA12; CA3; CASP3; CASP9; CYP2C9; LTF; PCNA; TF; VEGFA","mergeTargets":"PTGS2; ABCB1; ABCB5; ABCG2; CA12; CA3; CASP3; CASP9; CYP2C9; LTF; PCNA; TF; VEGFA","Ntar":13,"isLAD":true,"Target_pathway":"ABC-family proteins mediated transport; AKT phosphorylates targets in the cytosol; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of caspases through apoptosome-mediated cleavage; Amyloid fiber formation; Antimicrobial peptides; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Arachidonic acid metabolism; Base Excision Repair; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Caspase-mediated cleavage of cytoskeletal proteins; Cell Cycle; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Chromosome Maintenance; Clathrin-mediated endocytosis; Constitutive Signaling by AKT1 E17K in Cancer; Cytochrome P450 - arranged by substrate type; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; DNA Damage Bypass; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA strand elongation; Death Receptor Signalling; Degradation of the extracellular matrix; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Dual Incision in GG-NER; Dual incision in TC-NER; E3 ubiquitin ligases ubiquitinate target proteins; Extension of Telomeres; Extracellular matrix organization; Fatty acid metabolism; Formation of apoptosome; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gap-filling DNA repair synthesis and ligation in GG-NER; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Heme biosynthesis; Heme degradation; Hemostasis; Homology Directed Repair; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Iron uptake and transport; Lagging Strand Synthesis; Latent infection - Other responses of Mtb to phagocytosis; Leading Strand Synthesis; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metal sequestration by antimicrobial proteins; Mismatch Repair; Mismatch repair (MMR) directed by MSH2:MSH3 (MutSbeta); Mismatch repair (MMR) directed by MSH2:MSH6 (MutSalpha); Mitotic G1 phase and G1/S transition; Mtb iron assimilation by chelation; NADE modulates death signalling; NGF-stimulated transcription; NOD1/2 Signaling Pathway; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Events (kinase and transcription factor activation); Nucleotide Excision Repair; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Other interleukin signaling; PCNA-Dependent Long Patch Base Excision Repair; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Polymerase switching; Polymerase switching on the C-strand of the telomere; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Processive synthesis on the C-strand of the telomere; Processive synthesis on the lagging strand; Programmed Cell Death; Protein ubiquitination; Pyroptosis; RNA Polymerase II Transcription; Recognition of DNA damage by PCNA-containing replication complex; Regulated Necrosis; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of gene expression by Hypoxia-inducible Factor; Regulation of the apoptosome activity; Removal of the Flap Intermediate; Removal of the Flap Intermediate from the C-strand; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); Response to elevated platelet cytosolic Ca2+; Reversible hydration of carbon dioxide; S Phase; SARS-CoV Infections; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Signal Transduction; Signaling by Hippo; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Stimulation of the cell death response by PAK-2p34; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of DNA; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Telomere C-strand (Lagging Strand) Synthesis; Telomere Maintenance; Termination of translesion DNA synthesis; Transcription of E2F targets under negative control by DREAM complex; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transferrin endocytosis and recycling; Translesion Synthesis by POLH; Translesion synthesis by POLI; Translesion synthesis by POLK; Translesion synthesis by REV1; Translesion synthesis by Y family DNA polymerases bypasses lesions on DNA template; Transport of small molecules; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; Xenobiotics; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K68558722","pert_iname":"deracoxib","canonical_smiles":"COc1ccc(cc1F)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)F","inchi_key":"WAZQAZKAZLXFMK-UHFFFAOYSA-N","target":"PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"3058754","chembl_id":"CHEMBL28636","molregno":38985,"PubChem_ID":3058754,"DrugBank_ID":"DB11395","pref_name":"DERACOXIB","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1998,"usan_stem":"-coxib","usan_stem_definition":"cyclooxygenase-2 inhibitors","withdrawn_flag":0,"NameAliasMer":"deracoxib","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS2","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K43764301","pert_iname":"dexketoprofen","canonical_smiles":"C[C@H](C(=O)O)c1cccc(c1)C(=O)c2ccccc2","inchi_key":"DKYWVDODHFEZIM-NSHDSACASA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"667550","chembl_id":"CHEMBL75435","molregno":117758,"PubChem_ID":667550,"DrugBank_ID":"DB09214","pref_name":"DEXKETOPROFEN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-profen","usan_stem_definition":"anti-inflammatory/analgesic agents (ibuprofen type)","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Ketoprofen is a non-steroidal anti-inflammatory drug. It is a racemic mixture and its analgesic efficacy is due to the (S)-enantiomer, dexketoprofen. The analgesic action of the (R)-enantiomer is considered to be less significant, but causes the majority of adverse effects, that is gastric mucosa irritation. Its mechanism of action is the non-selective inhibition of cyclooxygenase-1 and cyclooxygenase-2.","selectivity_comment":"Dexketoprofen was found to be a potent inhibitor of the prostaglandin F2 alpha (PGF2 alpha) production in rat brain (IC50 = 6.2 nM)","NameAliasMer":"dexketoprofen","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"CXCR1; SLC5A8","mergeTargets":"PTGS1; PTGS2; CXCR1; SLC5A8","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Fatty acid metabolism; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Organic anion transporters; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K08252256","pert_iname":"diclofenac","canonical_smiles":"OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl","inchi_key":"DCOPUUMXTXDBNB-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"3033","chembl_id":"CHEMBL139","molregno":29890,"PubChem_ID":3033,"DrugBank_ID":"DB00586","pref_name":"DICLOFENAC","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1988,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1973,"availability_type":1,"usan_stem":"-ac","usan_stem_definition":"anti-inflammatory agents (acetic acid derivatives)","indication_class":"Anti-Inflammatory","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"diclofenac","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"AKR1C3; ALOX5; ASIC1; ASIC3; CYP2C8; CYP2C9; KCNQ2; KCNQ3; LTF; PLA2G2A; PPARG; SCN4A; TF; TNF; ZADH2","mergeTargets":"PTGS1; PTGS2; AKR1C3; ALOX5; ASIC1; ASIC3; CYP2C8; CYP2C9; KCNQ2; KCNQ3; LTF; PLA2G2A; PPARG; SCN4A; TF; TNF; ZADH2","Ntar":17,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Amyloid fiber formation; Antimicrobial peptides; Arachidonic acid metabolism; Axon guidance; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; CYP2E1 reactions; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Death Receptor Signalling; Developmental Biology; Disease; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interaction between L1 and Ankyrins; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Ion channel transport; Iron uptake and transport; L1CAM interactions; Latent infection - Other responses of Mtb to phagocytosis; MECP2 regulates transcription factors; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metal sequestration by antimicrobial proteins; Mtb iron assimilation by chelation; Muscle contraction; NGF-stimulated transcription; Nervous system development; Neuronal System; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Potassium Channels; RA biosynthesis pathway; RNA Polymerase II Transcription; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PTEN gene transcription; Regulation of TNFR1 signaling; Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Stimuli-sensing channels; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); Synthesis of PA; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation; Transferrin endocytosis and recycling; Transport of small molecules; Vesicle-mediated transport; Visual phototransduction; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K06221026","pert_iname":"DUP-697","canonical_smiles":"CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1","inchi_key":"AJFTZWGGHJXZOB-UHFFFAOYSA-N","target":"PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"3177","chembl_id":"CHEMBL42485","molregno":65500,"PubChem_ID":3177,"pref_name":"DUP-697","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DUP-697","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS2","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K39339537","pert_iname":"epirizole","canonical_smiles":"COc1cc(C)nn1-c1nc(C)cc(OC)n1","inchi_key":"RHAXSHUQNIEUEY-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"3242","chembl_id":"CHEMBL1411693","molregno":835577,"PubChem_ID":3242,"DrugBank_ID":"DB08991","pref_name":"EPIRIZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1977,"indication_class":"Anti-Inflammatory; Analgesic","withdrawn_flag":0,"NameAliasMer":"epirizole","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-A16998493","pert_iname":"etodolac","canonical_smiles":"CCC1C=CC=C2C1=NC1=C2CCOC1(CC)CC(O)=O","inchi_key":"YKHKOAOQAYXTKT-UHFFFAOYSA-N","target":"PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":0,"pubchem_cid":"73707528","NameAliasMer":"etodolac","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"RXRA; TRPV1","mergeTargets":"PTGS2; RXRA; TRPV1","Ntar":3,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Endogenous sterols; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Stimuli-sensing channels; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TRP channels; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules"}
{"pert_id":"BRD-K99260425","pert_iname":"etodolac","canonical_smiles":"CCc1cccc2c3CCO[C@](CC)(CC(O)=O)c3[nH]c12","inchi_key":"NNYBQONXHNTVIJ-QGZVFWFLSA-N","target":"PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":0,"pubchem_cid":"73707528","NameAliasMer":"etodolac","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"RXRA; TRPV1","mergeTargets":"PTGS2; RXRA; TRPV1","Ntar":3,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Endogenous sterols; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Stimuli-sensing channels; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TRP channels; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules"}
{"pert_id":"BRD-A74667430","pert_iname":"etodolac","canonical_smiles":"CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12","inchi_key":"NNYBQONXHNTVIJ-UHFFFAOYSA-N","target":"PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":0,"pubchem_cid":"73707528","NameAliasMer":"etodolac","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"RXRA; TRPV1","mergeTargets":"PTGS2; RXRA; TRPV1","Ntar":3,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Endogenous sterols; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Stimuli-sensing channels; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TRP channels; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules"}
{"pert_id":"BRD-K73541271","pert_iname":"etofenamate","canonical_smiles":"OCCOCCOC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F","inchi_key":"XILVEPYQJIOVNB-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":0,"pubchem_cid":"35375","chembl_id":"CHEMBL1451633","molregno":875517,"PubChem_ID":35375,"DrugBank_ID":"DB08984","pref_name":"ETOFENAMATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1987,"usan_stem":"-fenamate","usan_stem_definition":"anti-inflammatory agents (anthranilic acid derivatives) and their salts or esters","indication_class":"Analgesic; Anti-Inflammatory","withdrawn_flag":0,"NameAliasMer":"etofenamate","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K54770957","pert_iname":"etoricoxib","canonical_smiles":"Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O","inchi_key":"MNJVRJDLRVPLFE-UHFFFAOYSA-N","target":"PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":0,"pubchem_cid":"123619","chembl_id":"CHEMBL416146","molregno":6706,"PubChem_ID":123619,"DrugBank_ID":"DB01628","pref_name":"ETORICOXIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2000,"availability_type":-1,"usan_stem":"-coxib","usan_stem_definition":"cyclooxygenase-2 inhibitors","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase-2 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Selectively inhibits COX-2 (IC(50) = 1.1 +/- 0.1microM) compared with COX-1 IC(50)=116 +/- 8 microM.","NameAliasMer":"etoricoxib","mergeMOA":"Cyclooxygenase inhibitor; Cyclooxygenase-2 inhibitor","t_gn_sym":"LTF; PTGER2; TF","mergeTargets":"PTGS2; LTF; PTGER2; TF","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Antimicrobial peptides; Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Disease; Eicosanoid ligand-binding receptors; Fatty acid metabolism; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Iron uptake and transport; Latent infection - Other responses of Mtb to phagocytosis; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metal sequestration by antimicrobial proteins; Mtb iron assimilation by chelation; NGF-stimulated transcription; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Events (kinase and transcription factor activation); Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Prostanoid ligand receptors; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Transferrin endocytosis and recycling; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K12513978","pert_iname":"fenbufen","canonical_smiles":"OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1","inchi_key":"ZPAKPRAICRBAOD-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"3335","chembl_id":"CHEMBL277522","molregno":16456,"PubChem_ID":3335,"DrugBank_ID":"DB08981","pref_name":"FENBUFEN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1973,"availability_type":-1,"usan_stem":"-bufen","usan_stem_definition":"non-steroidal anti-inflammatory agents, fenbufen derivatives","indication_class":"Anti-Inflammatory","withdrawn_flag":0,"NameAliasMer":"fenbufen","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K16077845","pert_iname":"fentiazac","canonical_smiles":"OC(=O)Cc1sc(nc1-c1ccc(Cl)cc1)-c1ccccc1","inchi_key":"JIEKMACRVQTPRC-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":0,"pubchem_cid":"28871","chembl_id":"CHEMBL589092","molregno":598869,"PubChem_ID":28871,"DrugBank_ID":"DB13217","pref_name":"FENTIAZAC","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"usan_stem":"-ac","usan_stem_definition":"anti-inflammatory agents (acetic acid derivatives)","indication_class":"Anti-Inflammatory","withdrawn_flag":0,"NameAliasMer":"fentiazac","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-A17655518","pert_iname":"ibuprofen","canonical_smiles":"CC(C)Cc1ccc(cc1)C(C)C(O)=O","inchi_key":"HEFNNWSXXWATRW-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"3672","chembl_id":"CHEMBL521","molregno":11674,"PubChem_ID":3672,"DrugBank_ID":"DB01050","pref_name":"IBUPROFEN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1974,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1968,"availability_type":2,"usan_stem":"-profen","usan_stem_definition":"anti-inflammatory/analgesic agents (ibuprofen type)","indication_class":"Anti-Inflammatory","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"ibuprofen","MOAclue":"Cyclooxygenase inhibitor; NFkB pathway inhibitor","mergeMOA":"Cyclooxygenase inhibitor; NFkB pathway inhibitor","t_gn_sym":"ACSM2A; AKR1C2; AKR1C3; APP; ASIC1; BCL2; CFTR; CYP2C8; CYP2C9; FABP2; FABP4; GP1BA; LTF; PLAT; PPARA; PPARG; S100A7; SLC5A8; TF; THBD","mergeTargets":"PTGS1; PTGS2; ACSM2A; AKR1C2; AKR1C3; APP; ASIC1; BCL2; CFTR; CYP2C8; CYP2C9; FABP2; FABP4; GP1BA; LTF; PLAT; PPARA; PPARG; S100A7; SLC5A8; TF; THBD","Ntar":22,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of gene expression by SREBF (SREBP); Advanced glycosylation endproduct receptor signaling; Aggrephagy; Amino Acid conjugation; Amyloid fiber formation; Antimicrobial peptides; Apoptosis; Arachidonic acid metabolism; Autophagy; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Common Pathway of Fibrin Clot Formation; Conjugation of carboxylic acids; Conjugation of salicylate with glycine; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Defective CFTR causes cystic fibrosis; Defective F9 activation; Defective factor IX causes hemophilia B; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Deubiquitination; Developmental Biology; Disease; Diseases of hemostasis; Diseases of programmed cell death; Disorders of transmembrane transporters; Dissolution of Fibrin Clot; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Fatty acid metabolism; Formation of Fibrin Clot (Clotting Cascade); Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GP1b-IX-V activation signalling; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inflammasomes; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Intrinsic Pathway of Fibrin Clot Formation; Ion channel transport; Iron uptake and transport; Late endosomal microautophagy; Latent infection - Other responses of Mtb to phagocytosis; Lysosome Vesicle Biogenesis; MECP2 regulates transcription factors; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metal sequestration by antimicrobial proteins; Mitochondrial biogenesis; Mtb iron assimilation by chelation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-stimulated transcription; Neurodegenerative Diseases; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Organic anion transporters; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Platelet Adhesion to exposed collagen; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; Protein localization; RA biosynthesis pathway; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; RNA Polymerase II Transcription; RORA activates gene expression; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of PTEN gene transcription; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Selective autophagy; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Stimuli-sensing channels; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP1 inflammasome; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation of white adipocyte differentiation; Transferrin endocytosis and recycling; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; Ub-specific processing proteases; Vesicle-mediated transport; Visual phototransduction; Xenobiotics; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-A75224450","pert_iname":"ibuprofen-piconol","canonical_smiles":"CC(C)Cc1ccc(cc1)C(C)C(=O)OCc1ccccn1","inchi_key":"ACEWLPOYLGNNHV-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","NameAliasMer":"ibuprofen-piconol","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-A16296925","pert_iname":"indobufen","canonical_smiles":"CCC(C(O)=O)c1ccc(cc1)N1Cc2ccccc2C1=O","inchi_key":"AYDXAULLCROVIT-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor; Platelet aggregation inhibitor","NameAliasMer":"indobufen","mergeMOA":"Cyclooxygenase inhibitor; Platelet aggregation inhibitor","t_gn_sym":"PF4; PPBP","mergeTargets":"PTGS1; PTGS2; PF4; PPBP","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cell surface interactions at the vascular wall; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Common Pathway of Fibrin Clot Formation; Cytokine Signaling in Immune system; Fatty acid metabolism; Formation of Fibrin Clot (Clotting Cascade); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Transcriptional regulation by RUNX1"}
{"pert_id":"BRD-A44090213","pert_iname":"indoprofen","canonical_smiles":"CC(C(O)=O)c1ccc(cc1)N1Cc2ccccc2C1=O","inchi_key":"RJMIEHBSYVWVIN-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor; Prostanoid receptor antagonist","is_touchstone":1,"pubchem_cid":"3718","chembl_id":"CHEMBL15870","molregno":16599,"PubChem_ID":3718,"DrugBank_ID":"DB08951","pref_name":"INDOPROFEN","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1979,"oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":-2,"usan_stem":"-profen","usan_stem_definition":"anti-inflammatory/analgesic agents (ibuprofen type)","indication_class":"Analgesic; Anti-Inflammatory","withdrawn_flag":1,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"It is a cyclooxygenase inhibitor. This prevents the conversion of arachidonic acid into prostaglandins, which are involved in the regulation of pain, inflammation, and fever.","NameAliasMer":"indoprofen","MOAclue":"Cyclooxygenase inhibitor; Prostanoid receptor antagonist","mergeMOA":"Cyclooxygenase inhibitor; Prostanoid receptor antagonist","t_gn_sym":"CXCR1; CXCR2","mergeTargets":"PTGS1; PTGS2; CXCR1; CXCR2","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Fatty acid metabolism; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K87202646","pert_iname":"isoniazid","canonical_smiles":"NNC(=O)c1ccncc1","inchi_key":"QRXWMOHMRWLFEY-UHFFFAOYSA-N","target":"CYP1A2; CYP2C19; CYP2C8; CYP2E1; CYP3A4","MOA":"Cyclooxygenase inhibitor; Enoyl-acyl-carrier protein reductase inhibitor","NameAliasMer":"isoniazid","mergeMOA":"Cyclooxygenase inhibitor; Enoyl-acyl-carrier protein reductase inhibitor","t_gn_sym":"CYP1A2; CYP2C8; CYP2C9; CYP2E1; CYP3A4; NAT1; NAT2","mergeTargets":"CYP1A2; CYP2C19; CYP2C8; CYP2E1; CYP3A4; CYP2C9; NAT1; NAT2","Ntar":8,"isLAD":false,"Target_pathway":"Acetylation; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Metabolism; Metabolism of lipids; Methylation; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-A75552914","pert_iname":"isoxicam","canonical_smiles":"CN1C(C(=O)Nc2cc(C)on2)C(=O)c2ccccc2S1(=O)=O","inchi_key":"SPTMROWPYQRZSX-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"54677972","chembl_id":"CHEMBL53292","molregno":78364,"PubChem_ID":54677972,"DrugBank_ID":"DB08942","pref_name":"ISOXICAM","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1974,"availability_type":-2,"usan_stem":"-icam","usan_stem_definition":"anti-inflammatory agents (isoxicam type)","indication_class":"Anti-Inflammatory","withdrawn_flag":1,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"It inhibits the action of cyclooxygenase enzyme (COX), which produces the pro-inflammatory prostaglandins from arachidonic acids.","NameAliasMer":"isoxicam","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-A97739905","pert_iname":"ketoprofen","canonical_smiles":"CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1","inchi_key":"DKYWVDODHFEZIM-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"3825","chembl_id":"CHEMBL571","molregno":16591,"PubChem_ID":3825,"DrugBank_ID":"DB01009","pref_name":"KETOPROFEN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1986,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1972,"availability_type":2,"usan_stem":"-profen","usan_stem_definition":"anti-inflammatory/analgesic agents (ibuprofen type)","indication_class":"Anti-Inflammatory","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"ketoprofen","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"CXCR1; SLC5A8","mergeTargets":"PTGS1; PTGS2; CXCR1; SLC5A8","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Fatty acid metabolism; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Organic anion transporters; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-A40639672","pert_iname":"ketorolac","canonical_smiles":"OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1","inchi_key":"OZWKMVRBQXNZKK-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"3826","chembl_id":"CHEMBL469","molregno":5080,"PubChem_ID":3826,"DrugBank_ID":"DB00465","pref_name":"KETOROLAC","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1989,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"availability_type":1,"usan_stem":"-ac","usan_stem_definition":"anti-inflammatory agents (acetic acid derivatives)","indication_class":"Analgesic","withdrawn_flag":0,"NameAliasMer":"ketorolac","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"LTF; TF","mergeTargets":"PTGS1; PTGS2; LTF; TF","Ntar":4,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Antimicrobial peptides; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Disease; Fatty acid metabolism; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Iron uptake and transport; Latent infection - Other responses of Mtb to phagocytosis; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metal sequestration by antimicrobial proteins; Mtb iron assimilation by chelation; NGF-stimulated transcription; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Events (kinase and transcription factor activation); Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Transferrin endocytosis and recycling; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K51941867","pert_iname":"LM-1685","canonical_smiles":"COC(=O)c1cc2cc(ccc2n1Cc1ccc(Cl)cc1)S(C)(=O)=O","inchi_key":"UBZBOEWMQPWUKB-UHFFFAOYSA-N","target":"PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"10068193","chembl_id":"CHEMBL285975","molregno":43059,"PubChem_ID":10068193,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LM-1685","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS2","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-A90551241","pert_iname":"lornoxicam","canonical_smiles":"CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O","inchi_key":"QOFQTBTZCJVITI-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","NameAliasMer":"lornoxicam","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"CYP2C9","mergeTargets":"PTGS1; PTGS2; CYP2C9","Ntar":3,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K26901728","pert_iname":"lumiracoxib","canonical_smiles":"Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1","inchi_key":"KHPKQFYUPIUARC-UHFFFAOYSA-N","target":"PTGS2","MOA":"Cyclooxygenase inhibitor","NameAliasMer":"lumiracoxib","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"TTR","mergeTargets":"PTGS2; TTR","Ntar":2,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Disease; Diseases associated with visual transduction; Diseases of the neuronal system; Extracellular matrix organization; Fatty acid metabolism; Immune System; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Non-integrin membrane-ECM interactions; Retinoid cycle disease events; Retinoid metabolism and transport; Sensory Perception; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); The canonical retinoid cycle in rods (twilight vision); Visual phototransduction"}
{"pert_id":"BRD-K50398167","pert_iname":"meclofenamic-acid","canonical_smiles":"Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl","inchi_key":"SBDNJUWAMKYJOX-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor; Prostanoid receptor antagonist","is_touchstone":1,"pubchem_cid":"23663959","chembl_id":"CHEMBL1562610","molregno":986494,"PubChem_ID":23663959,"pref_name":"MECLOFENAMATE SODIUM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1980,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"availability_type":1,"usan_stem":"-fenamate","usan_stem_definition":"anti-inflammatory agents (anthranilic acid derivatives) and their salts or esters","withdrawn_flag":0,"mechanism_of_action":"Arachidonate 5-lipoxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"meclofenamic-acid","MOAclue":"Cyclooxygenase inhibitor; Prostanoid receptor antagonist","mergeMOA":"Cyclooxygenase inhibitor; Prostanoid receptor antagonist; Arachidonate 5-lipoxygenase inhibitor","t_gn_sym":"ALOX5; CNR1; KCNQ2; KCNQ3","mergeTargets":"PTGS1; PTGS2; ALOX5; CNR1; KCNQ2; KCNQ3","Ntar":6,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Axon guidance; Biological oxidations; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Developmental Biology; Fatty acid metabolism; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Innate Immune System; Interaction between L1 and Ankyrins; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; L1CAM interactions; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nervous system development; Neuronal System; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Potassium Channels; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Voltage gated Potassium channels"}
{"pert_id":"BRD-K92778217","pert_iname":"mefenamic-acid","canonical_smiles":"Cc1cccc(Nc2ccccc2C(O)=O)c1C","inchi_key":"HYYBABOKPJLUIN-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"4044","chembl_id":"CHEMBL686","molregno":29989,"PubChem_ID":4044,"DrugBank_ID":"DB00784","pref_name":"MEFENAMIC ACID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1967,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"usan_stem":"-fenamic acid","usan_stem_definition":"anti-inflammatory agents (anthranilic acid derivatives) and their salts or esters","indication_class":"Anti-Inflammatory; Analgesic","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"mefenamic-acid","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"KCNQ1; TRPM3","mergeTargets":"PTGS1; PTGS2; KCNQ1; TRPM3","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cardiac conduction; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Muscle contraction; Neuronal System; Nicotinamide salvaging; Nicotinate metabolism; Phase 2 - plateau phase; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Potassium Channels; Signaling by Interleukins; Stimuli-sensing channels; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); TRP channels; Transport of small molecules; Voltage gated Potassium channels"}
{"pert_id":"BRD-A84174393","pert_iname":"meloxicam","canonical_smiles":"CN1C(C(=O)Nc2ncc(C)s2)C(=O)c2ccccc2S1(=O)=O","inchi_key":"ZAHQBPYQBHTECE-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"54677470","chembl_id":"CHEMBL599","molregno":20496,"PubChem_ID":54677470,"DrugBank_ID":"DB00814","pref_name":"MELOXICAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2000,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"usan_stem":"-icam","usan_stem_definition":"anti-inflammatory agents (isoxicam type)","indication_class":"Anti-Inflammatory (nonsteroidal)","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase-2 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"meloxicam","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor; Cyclooxygenase-2 inhibitor","t_gn_sym":"CYP2C9","mergeTargets":"PTGS1; PTGS2; CYP2C9","Ntar":3,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-A71725768","pert_iname":"metoxibutropate","canonical_smiles":"COc1ccccc1OC(=O)C(C)c1ccc(CC(C)C)cc1","inchi_key":"FVRWRGBTEHAPDI-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","NameAliasMer":"metoxibutropate","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K65146499","pert_iname":"nabumetone","canonical_smiles":"COc1ccc2cc(CCC(C)=O)ccc2c1","inchi_key":"BLXXJMDCKKHMKV-UHFFFAOYSA-N","target":"PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"4409","chembl_id":"CHEMBL1070","molregno":139210,"PubChem_ID":4409,"DrugBank_ID":"DB00461","pref_name":"NABUMETONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1991,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1986,"availability_type":1,"usan_stem":"nab-","usan_stem_definition":"cannabinol derivatives","indication_class":"Anti-Inflammatory","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase-2 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"nabumetone","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor; Cyclooxygenase-2 inhibitor","t_gn_sym":"AKR1C3; CYP2B6; CYP2E1; LTF; TF","mergeTargets":"PTGS2; AKR1C3; CYP2B6; CYP2E1; LTF; TF","Ntar":6,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Antimicrobial peptides; Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Fatty acid metabolism; Fatty acids; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Iron uptake and transport; Latent infection - Other responses of Mtb to phagocytosis; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metal sequestration by antimicrobial proteins; Mtb iron assimilation by chelation; NGF-stimulated transcription; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Events (kinase and transcription factor activation); Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RA biosynthesis pathway; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transferrin endocytosis and recycling; Transport of small molecules; Vesicle-mediated transport; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K33299843","pert_iname":"naproxen","canonical_smiles":"COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)O","inchi_key":"CMWTZPSULFXXJA-SECBINFHSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"1302","chembl_id":"CHEMBL12952","molregno":11731,"PubChem_ID":1302,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"naproxen","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"AKR1C2; AKR1C3; CYP2C9; LTF; PNLIP; TF","mergeTargets":"PTGS1; PTGS2; AKR1C2; AKR1C3; CYP2C9; LTF; PNLIP; TF","Ntar":8,"isLAD":true,"Target_pathway":"Amyloid fiber formation; Antimicrobial peptides; Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Digestion; Digestion and absorption; Digestion of dietary lipid; Disease; Fatty acid metabolism; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Iron uptake and transport; Latent infection - Other responses of Mtb to phagocytosis; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metal sequestration by antimicrobial proteins; Mtb iron assimilation by chelation; NGF-stimulated transcription; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Events (kinase and transcription factor activation); Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RA biosynthesis pathway; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transferrin endocytosis and recycling; Transport of small molecules; Vesicle-mediated transport; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K59197931","pert_iname":"naproxen","canonical_smiles":"COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O","inchi_key":"CMWTZPSULFXXJA-VIFPVBQESA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"1302","chembl_id":"CHEMBL12952","molregno":11731,"PubChem_ID":1302,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"naproxen","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"AKR1C2; AKR1C3; CYP2C9; LTF; PNLIP; TF","mergeTargets":"PTGS1; PTGS2; AKR1C2; AKR1C3; CYP2C9; LTF; PNLIP; TF","Ntar":8,"isLAD":true,"Target_pathway":"Amyloid fiber formation; Antimicrobial peptides; Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Digestion; Digestion and absorption; Digestion of dietary lipid; Disease; Fatty acid metabolism; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Iron uptake and transport; Latent infection - Other responses of Mtb to phagocytosis; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metal sequestration by antimicrobial proteins; Mtb iron assimilation by chelation; NGF-stimulated transcription; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Events (kinase and transcription factor activation); Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RA biosynthesis pathway; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transferrin endocytosis and recycling; Transport of small molecules; Vesicle-mediated transport; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-A87719232","pert_iname":"naproxen","canonical_smiles":"COc1ccc2cc(ccc2c1)C(C)C(=O)O","inchi_key":"CMWTZPSULFXXJA-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"1302","chembl_id":"CHEMBL12952","molregno":11731,"PubChem_ID":1302,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"naproxen","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"AKR1C2; AKR1C3; CYP2C9; LTF; PNLIP; TF","mergeTargets":"PTGS1; PTGS2; AKR1C2; AKR1C3; CYP2C9; LTF; PNLIP; TF","Ntar":8,"isLAD":true,"Target_pathway":"Amyloid fiber formation; Antimicrobial peptides; Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Digestion; Digestion and absorption; Digestion of dietary lipid; Disease; Fatty acid metabolism; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Iron uptake and transport; Latent infection - Other responses of Mtb to phagocytosis; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metal sequestration by antimicrobial proteins; Mtb iron assimilation by chelation; NGF-stimulated transcription; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Events (kinase and transcription factor activation); Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RA biosynthesis pathway; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transferrin endocytosis and recycling; Transport of small molecules; Vesicle-mediated transport; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K04112579","pert_iname":"nepafenac","canonical_smiles":"NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N","inchi_key":"QEFAQIPZVLVERP-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","NameAliasMer":"nepafenac","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K98763141","pert_iname":"niflumic-acid","canonical_smiles":"OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F","inchi_key":"JZFPYUNJRRFVQU-UHFFFAOYSA-N","target":"CLCNKA; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"4488","chembl_id":"CHEMBL63323","molregno":97010,"PubChem_ID":4488,"DrugBank_ID":"DB04552","pref_name":"NIFLUMIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"niflumic-acid","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"ANO1; CLCN1; CLCNKA; CLCNKB; KCNQ1; PLA2G1B; PLA2G4A; UGT1A9","mergeTargets":"CLCNKA; PTGS2; ANO1; CLCN1; CLCNKB; KCNQ1; PLA2G1B; PLA2G4A; UGT1A9","Ntar":9,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Acyl chain remodeling of CL; Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COPI-independent Golgi-to-ER retrograde traffic; Ca-dependent events; Cardiac conduction; Cytokine Signaling in Immune system; Fatty acid metabolism; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; Glucuronidation; Glycerophospholipid biosynthesis; Golgi-to-ER retrograde transport; Hemostasis; Hydrolysis of LPC; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intra-Golgi and retrograde Golgi-to-ER traffic; Ion channel transport; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Muscle contraction; Neuronal System; Nicotinamide salvaging; Nicotinate metabolism; Opioid Signalling; PLC beta mediated events; PPARA activates gene expression; Phase 2 - plateau phase; Phase 3 - rapid repolarisation; Phase II - Conjugation of compounds; Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Potassium Channels; Regulation of lipid metabolism by PPARalpha; Signal Transduction; Signal amplification; Signaling by GPCR; Signaling by Interleukins; Stimuli-sensing channels; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of PA; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Transport of small molecules; Vesicle-mediated transport; Voltage gated Potassium channels; phospho-PLA2 pathway"}
{"pert_id":"BRD-K76775527","pert_iname":"nimesulide","canonical_smiles":"CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O","inchi_key":"HYWYRSMBCFDLJT-UHFFFAOYSA-N","target":"LTF; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"4495","chembl_id":"CHEMBL56367","molregno":85553,"PubChem_ID":4495,"DrugBank_ID":"DB04743","pref_name":"NIMESULIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"nimesulide","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"EPX; LPO; LTF; MPO; PLA2G2E; TF; TNFRSF10A; TNFRSF10B","mergeTargets":"LTF; PTGS2; EPX; LPO; MPO; PLA2G2E; TF; TNFRSF10A; TNFRSF10B","Ntar":9,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Amyloid fiber formation; Antimicrobial peptides; Apoptosis; Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); CASP8 activity is inhibited; Cargo recognition for clathrin-mediated endocytosis; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cell surface interactions at the vascular wall; Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Death Receptor Signalling; Dimerization of procaspase-8; Disease; Events associated with phagocytolytic activity of PMN cells; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Iron uptake and transport; Latent infection - Other responses of Mtb to phagocytosis; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metal sequestration by antimicrobial proteins; Mtb iron assimilation by chelation; NGF-stimulated transcription; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Events (kinase and transcription factor activation); Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulated Necrosis; Regulation by c-FLIP; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of necroptotic cell death; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of PA; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TRAIL  signaling; Transcriptional Regulation by TP53; Transferrin endocytosis and recycling; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K25394294","pert_iname":"oxaprozin","canonical_smiles":"OC(=O)CCc1nc(c(o1)-c1ccccc1)-c1ccccc1","inchi_key":"OFPXSFXSNFPTHF-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"4614","chembl_id":"CHEMBL1071","molregno":139225,"PubChem_ID":4614,"DrugBank_ID":"DB00991","pref_name":"OXAPROZIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1992,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1973,"availability_type":1,"indication_class":"Anti-Inflammatory","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"oxaprozin","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K41524689","pert_iname":"paracetamol","canonical_smiles":"CC(=O)Nc1ccc(O)cc1","inchi_key":"RZVAJINKPMORJF-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":0,"pubchem_cid":"1983","chembl_id":"CHEMBL112","molregno":16450,"PubChem_ID":1983,"DrugBank_ID":"DB00316","pref_name":"ACETAMINOPHEN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1968,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":2,"indication_class":"Analgesic; Antipyretic","withdrawn_flag":0,"mechanism_of_action":"Anandamide amidohydrolase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"FAAH converts acetaminophen into the active metabolite AM404, but this conversion also competes with degradation of anandamide increasing its concentration and effects","NameAliasMer":"paracetamol","mergeMOA":"Cyclooxygenase inhibitor; Anandamide amidohydrolase inhibitor","t_gn_sym":"BAZ2B; BPNT1; CREBBP; CYP2E1; EPX; GPER1; GSS; INS-IGF2; LPO; LTF; MIF; MPO; NR1I3; SULT1A1; TF; UGT1A1; UGT1A6","mergeTargets":"PTGS1; PTGS2; BAZ2B; BPNT1; CREBBP; CYP2E1; EPX; GPER1; GSS; INS-IGF2; LPO; LTF; MIF; MPO; NR1I3; SULT1A1; TF; UGT1A1; UGT1A6","Ntar":19,"isLAD":true,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Activation of the TFAP2 (AP-2) family of transcription factors; Amyloid fiber formation; Antimicrobial peptides; Arachidonic acid metabolism; Attenuation phase; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; COX reactions; CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular response to chemical stress; Cellular response to heat stress; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Cytosolic sensors of pathogen-associated DNA; Cytosolic sulfonation of small molecules; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Defective GSS causes GSS deficiency; Defective UGT1A1 causes hyperbilirubinemia; Developmental Biology; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Events associated with phagocytolytic activity of PMN cells; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; Fatty acid metabolism; Formation of the beta-catenin:TCF transactivating complex; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; Glutathione conjugation; Glutathione synthesis and recycling; HATs acetylate histones; HSF1-dependent transactivation; Heme degradation; Heme signaling; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-4 and Interleukin-13 signaling; Iron uptake and transport; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Latent infection - Other responses of Mtb to phagocytosis; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metal sequestration by antimicrobial proteins; Mitochondrial biogenesis; Mtb iron assimilation by chelation; NGF-stimulated transcription; NOTCH1 Intracellular Domain Regulates Transcription; NOTCH3 Intracellular Domain Regulates Transcription; NOTCH4 Intracellular Domain Regulates Transcription; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Notch-HLH transcription pathway; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; RNA Polymerase II Transcription; RORA activates gene expression; ROS and RNS production in phagocytes; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX3 regulates NOTCH signaling; Regulation of FOXO transcriptional activity by acetylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of beta-cell development; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of gene expression by Hypoxia-inducible Factor; Regulation of gene expression in late stage (branching morphogenesis) pancreatic bud precursor cells; Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of transcription cofactors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by WNT; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); TCF dependent signaling in response to WNT; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transferrin endocytosis and recycling; Transport of small molecules; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K13800121","pert_iname":"parecoxib","canonical_smiles":"CCC(=O)NS(=O)(=O)c1ccc(cc1)-c1c(C)onc1-c1ccccc1","inchi_key":"TZRHLKRLEZJVIJ-UHFFFAOYSA-N","target":"LTF; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"119828","chembl_id":"CHEMBL1206690","molregno":680641,"PubChem_ID":119828,"DrugBank_ID":"DB08439","pref_name":"PARECOXIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1998,"availability_type":-1,"usan_stem":"-coxib","usan_stem_definition":"cyclooxygenase-2 inhibitors","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase-2 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Parecoxib is hydrolyzed by hepatic carboxyesterases to its active form, valdecoxib. Valdecoxib selectively binds to and inhibits COX-2. This prevents the conversion of arachidonic acid into prostaglandins, which are involved in the regulation of pain, inflammation, and fever.  It does not inhibit COX-1 at therapeutic concentrations and, therefore, does not interfere with blood coagulation.","NameAliasMer":"parecoxib","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor; Cyclooxygenase-2 inhibitor","t_gn_sym":"LTF; TF","mergeTargets":"LTF; PTGS2; TF","Ntar":3,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Antimicrobial peptides; Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Disease; Fatty acid metabolism; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Iron uptake and transport; Latent infection - Other responses of Mtb to phagocytosis; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Metal sequestration by antimicrobial proteins; Mtb iron assimilation by chelation; NGF-stimulated transcription; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Events (kinase and transcription factor activation); Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Transferrin endocytosis and recycling; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K38323065","pert_iname":"phenacetin","canonical_smiles":"CCOc1ccc(NC(C)=O)cc1","inchi_key":"CPJSUEIXXCENMM-UHFFFAOYSA-N","target":"PTGS1","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"4754","chembl_id":"CHEMBL16073","molregno":16498,"PubChem_ID":4754,"DrugBank_ID":"DB03783","pref_name":"PHENACETIN","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"withdrawn_flag":1,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"The mechanism of action is a combination of peripheral and central actions, neither of which involves inhibition of cyclooxygenase. Since a major portion of a dose of phenacetin is rapidly metabolised to paracetamol, it seems possible that phenacetin owes some of its therapeutic activity to its main metabolite, paracetamol.","NameAliasMer":"phenacetin","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor; Unknown","t_gn_sym":"CYP2A6","mergeTargets":"PTGS1; CYP2A6","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; COX reactions; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Xenobiotics"}
{"pert_id":"BRD-K10843433","pert_iname":"phenylbutazone","canonical_smiles":"CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1","inchi_key":"VYMDGNCVAMGZFE-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor; Prostanoid receptor antagonist","is_touchstone":1,"pubchem_cid":"4781","chembl_id":"CHEMBL101","molregno":12417,"PubChem_ID":4781,"DrugBank_ID":"DB00812","pref_name":"PHENYLBUTAZONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1980,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"usan_stem":"-butazone","usan_stem_definition":"anti-inflammatory analgesics (phenylbutazone type)","indication_class":"Antirheumatic","withdrawn_flag":1,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"phenylbutazone","MOAclue":"Cyclooxygenase inhibitor; Prostanoid receptor antagonist","mergeMOA":"Cyclooxygenase inhibitor; Prostanoid receptor antagonist","t_gn_sym":"CYP2C9; PTGIS; PTGR2","mergeTargets":"PTGS1; PTGS2; CYP2C9; PTGIS; PTGR2","Ntar":5,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Eicosanoids; Endogenous sterols; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Sterols are 12-hydroxylated by CYP8B1; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-A57382968","pert_iname":"piroxicam","canonical_smiles":"CN1C(C(=O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O","inchi_key":"MNSCVRXKDINXEY-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"54676228","chembl_id":"CHEMBL527","molregno":11968,"PubChem_ID":54676228,"DrugBank_ID":"DB00554","pref_name":"PIROXICAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1974,"availability_type":1,"usan_stem":"-icam","usan_stem_definition":"anti-inflammatory agents (isoxicam type)","indication_class":"Anti-Inflammatory,Anti-Inflammatory; Analgesic","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"piroxicam","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"CYP2C9; MPO","mergeTargets":"PTGS1; PTGS2; CYP2C9; MPO","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Events associated with phagocytolytic activity of PMN cells; Fatty acid metabolism; Immune System; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; ROS and RNS production in phagocytes; Signaling by Interleukins; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K21733600","pert_iname":"rofecoxib","canonical_smiles":"CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1","inchi_key":"RZJQGNCSTQAWON-UHFFFAOYSA-N","target":"PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"5090","chembl_id":"CHEMBL122","molregno":21697,"PubChem_ID":5090,"DrugBank_ID":"DB00533","pref_name":"ROFECOXIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1998,"availability_type":-2,"usan_stem":"-coxib","usan_stem_definition":"cyclooxygenase-2 inhibitors","withdrawn_flag":1,"mechanism_of_action":"Cyclooxygenase-2 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"rofecoxib","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor; Cyclooxygenase-2 inhibitor","t_gn_sym":"CYP3A4; ELN; PTGER2","mergeTargets":"PTGS2; CYP3A4; ELN; PTGER2","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Eicosanoid ligand-binding receptors; Elastic fibre formation; Extracellular matrix organization; Fatty acid metabolism; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Prostanoid ligand receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Xenobiotics"}
{"pert_id":"BRD-K94723713","pert_iname":"rutaecarpine","canonical_smiles":"O=c1n2CCc3c([nH]c4ccccc34)-c2nc2ccccc12","inchi_key":"ACVGWSKVRYFWRP-UHFFFAOYSA-N","target":"PTGS2","MOA":"Cyclooxygenase inhibitor","NameAliasMer":"rutaecarpine","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS2","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K14767410","pert_iname":"SC-560","canonical_smiles":"COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F","inchi_key":"PQUGCKBLVKJMNT-UHFFFAOYSA-N","target":"PTGS1","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"4306515","chembl_id":"CHEMBL26915","molregno":38843,"PubChem_ID":4306515,"pref_name":"SC-560","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SC-560","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1","Ntar":1,"isLAD":true,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; COX reactions; Fatty acid metabolism; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-A03427350","pert_iname":"sulindac","canonical_smiles":"CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc3ccc(cc3)S(=O)C","inchi_key":"MLKXDPUZXIRXEP-UHFFFAOYSA-N","target":"AKR1B1; PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":0,"pubchem_cid":"1548885","chembl_id":"CHEMBL1376","molregno":320218,"PubChem_ID":1548885,"pref_name":"SULINDAC SULFOXIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"sulindac","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"AKR1B1; AKR1B10; AKR1C2; AKR1C3; CCND1; CTNNB1; DVL1; DVL2; DVL3; FMO3; IKBKB; MAPK3; PPARD; PTGDR2; TTR","mergeTargets":"AKR1B1; PTGS1; PTGS2; AKR1B10; AKR1C2; AKR1C3; CCND1; CTNNB1; DVL1; DVL2; DVL3; FMO3; IKBKB; MAPK3; PPARD; PTGDR2; TTR","Ntar":17,"isLAD":false,"Target_pathway":"Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of NF-kappaB in B cells; Activation of NMDA receptors and postsynaptic events; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Adherens junctions interactions; Advanced glycosylation endproduct receptor signaling; Amyloid fiber formation; Antigen processing-Cross presentation; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Arachidonic acid metabolism; Asymmetric localization of PCP proteins; Axon guidance; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Bile acid and bile salt metabolism; Binding of TCF/LEF:CTNNB1 to target gene promoters; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; COX reactions; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Ca2+ pathway; Cargo recognition for clathrin-mediated endocytosis; Carnitine metabolism; Cell Cycle; Cell Cycle, Mitotic; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Defective FMO3 causes TMAU; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of DVL; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases associated with the TLR signaling cascade; Diseases associated with visual transduction; Diseases of Immune System; Diseases of metabolism; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Diseases of the neuronal system; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Eicosanoid ligand-binding receptors; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FCGR3A-mediated phagocytosis; FMO oxidises nucleophiles; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of apoptosome; Formation of the beta-catenin:TCF transactivating complex; Frs2-mediated activation; Fructose biosynthesis; Fructose metabolism; G alpha (i) signalling events; G alpha (q) signalling events; G1 Phase; G1/S Transition; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; Hemostasis; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; ISG15 antiviral mechanism; IkBA variant leads to EDA-ID; Immune System; Incretin synthesis, secretion, and inactivation; Infection with Mycobacterium tuberculosis; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Insulin receptor signalling cascade; Interferon Signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Killing mechanisms; L1CAM interactions; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Leishmania infection; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NCAM signaling for neurite out-growth; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of TCF-dependent signaling by DVL-interacting proteins; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Non-integrin membrane-ECM interactions; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nuclear events stimulated by ALK signaling in cancer; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Oncogenic MAPK signaling; Oxidative Stress Induced Senescence; PCP/CE pathway; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; PTK6 Regulates Cell Cycle; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Peptide hormone metabolism; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Pregnenolone biosynthesis; Programmed Cell Death; Prolonged ERK activation events; Prostanoid ligand receptors; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RA biosynthesis pathway; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RHO GTPases activate IQGAPs; RIP-mediated NFkB activation via ZBP1; RMTs methylate histone arginines; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Regulation of HSF1-mediated heat shock response; Regulation of PTEN gene transcription; Regulation of RUNX1 Expression and Activity; Regulation of TNFR1 signaling; Regulation of actin dynamics for phagocytic cup formation; Regulation of pyruvate dehydrogenase (PDH) complex; Regulation of the apoptosome activity; Response of Mtb to phagocytosis; Retinoid cycle disease events; Retinoid metabolism and transport; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SCF(Skp2)-mediated degradation of p27/p21; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signal attenuation; Signal transduction by L1; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by CTNNB1 phospho-site mutants; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hippo; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NOTCH; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Spry regulation of FGF signaling; Suppression of apoptosis; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); T41 mutants of beta-catenin aren't phosphorylated; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The canonical retinoid cycle in rods (twilight vision); The citric acid (TCA) cycle and respiratory electron transport; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; Ubiquitin-dependent degradation of Cyclin D; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; WNT mediated activation of DVL; WNT5:FZD7-mediated leishmania damping; WNT5A-dependent internalization of FZD4; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A13946108","pert_iname":"sulindac","canonical_smiles":"CC1=C(CC(O)=O)c2cc(F)ccc2C1=C/c1ccc(cc1)S(C)=O","inchi_key":"MLKXDPUZXIRXEP-MFOYZWKCSA-N","target":"AKR1B1; PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":0,"pubchem_cid":"1548885","chembl_id":"CHEMBL1376","molregno":320218,"PubChem_ID":1548885,"pref_name":"SULINDAC SULFOXIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"sulindac","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"AKR1B1; AKR1B10; AKR1C2; AKR1C3; CCND1; CTNNB1; DVL1; DVL2; DVL3; FMO3; IKBKB; MAPK3; PPARD; PTGDR2; TTR","mergeTargets":"AKR1B1; PTGS1; PTGS2; AKR1B10; AKR1C2; AKR1C3; CCND1; CTNNB1; DVL1; DVL2; DVL3; FMO3; IKBKB; MAPK3; PPARD; PTGDR2; TTR","Ntar":17,"isLAD":false,"Target_pathway":"Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of NF-kappaB in B cells; Activation of NMDA receptors and postsynaptic events; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Adherens junctions interactions; Advanced glycosylation endproduct receptor signaling; Amyloid fiber formation; Antigen processing-Cross presentation; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Arachidonic acid metabolism; Asymmetric localization of PCP proteins; Axon guidance; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Bile acid and bile salt metabolism; Binding of TCF/LEF:CTNNB1 to target gene promoters; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; COX reactions; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Ca2+ pathway; Cargo recognition for clathrin-mediated endocytosis; Carnitine metabolism; Cell Cycle; Cell Cycle, Mitotic; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Defective FMO3 causes TMAU; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of DVL; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases associated with the TLR signaling cascade; Diseases associated with visual transduction; Diseases of Immune System; Diseases of metabolism; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Diseases of the neuronal system; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Eicosanoid ligand-binding receptors; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FCGR3A-mediated phagocytosis; FMO oxidises nucleophiles; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of apoptosome; Formation of the beta-catenin:TCF transactivating complex; Frs2-mediated activation; Fructose biosynthesis; Fructose metabolism; G alpha (i) signalling events; G alpha (q) signalling events; G1 Phase; G1/S Transition; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; Hemostasis; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; ISG15 antiviral mechanism; IkBA variant leads to EDA-ID; Immune System; Incretin synthesis, secretion, and inactivation; Infection with Mycobacterium tuberculosis; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Insulin receptor signalling cascade; Interferon Signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Killing mechanisms; L1CAM interactions; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Leishmania infection; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NCAM signaling for neurite out-growth; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of TCF-dependent signaling by DVL-interacting proteins; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Non-integrin membrane-ECM interactions; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nuclear events stimulated by ALK signaling in cancer; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Oncogenic MAPK signaling; Oxidative Stress Induced Senescence; PCP/CE pathway; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; PTK6 Regulates Cell Cycle; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Peptide hormone metabolism; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Pregnenolone biosynthesis; Programmed Cell Death; Prolonged ERK activation events; Prostanoid ligand receptors; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RA biosynthesis pathway; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RHO GTPases activate IQGAPs; RIP-mediated NFkB activation via ZBP1; RMTs methylate histone arginines; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Regulation of HSF1-mediated heat shock response; Regulation of PTEN gene transcription; Regulation of RUNX1 Expression and Activity; Regulation of TNFR1 signaling; Regulation of actin dynamics for phagocytic cup formation; Regulation of pyruvate dehydrogenase (PDH) complex; Regulation of the apoptosome activity; Response of Mtb to phagocytosis; Retinoid cycle disease events; Retinoid metabolism and transport; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SCF(Skp2)-mediated degradation of p27/p21; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signal attenuation; Signal transduction by L1; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by CTNNB1 phospho-site mutants; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hippo; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NOTCH; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Spry regulation of FGF signaling; Suppression of apoptosis; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); T41 mutants of beta-catenin aren't phosphorylated; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The canonical retinoid cycle in rods (twilight vision); The citric acid (TCA) cycle and respiratory electron transport; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; Ubiquitin-dependent degradation of Cyclin D; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; WNT mediated activation of DVL; WNT5:FZD7-mediated leishmania damping; WNT5A-dependent internalization of FZD4; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K76525302","pert_iname":"sulindac","canonical_smiles":"CSc1ccc(C=C2C(C)=C(CC(O)=O)c3cc(F)ccc23)cc1","inchi_key":"LFWHFZJPXXOYNR-MFOYZWKCSA-N","target":"AKR1B1; PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":0,"pubchem_cid":"1548885","chembl_id":"CHEMBL1376","molregno":320218,"PubChem_ID":1548885,"pref_name":"SULINDAC SULFOXIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"sulindac","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"AKR1B1; AKR1B10; AKR1C2; AKR1C3; CCND1; CTNNB1; DVL1; DVL2; DVL3; FMO3; IKBKB; MAPK3; PPARD; PTGDR2; TTR","mergeTargets":"AKR1B1; PTGS1; PTGS2; AKR1B10; AKR1C2; AKR1C3; CCND1; CTNNB1; DVL1; DVL2; DVL3; FMO3; IKBKB; MAPK3; PPARD; PTGDR2; TTR","Ntar":17,"isLAD":false,"Target_pathway":"Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of NF-kappaB in B cells; Activation of NMDA receptors and postsynaptic events; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Adherens junctions interactions; Advanced glycosylation endproduct receptor signaling; Amyloid fiber formation; Antigen processing-Cross presentation; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptotic cleavage of cell adhesion  proteins; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Apoptotic factor-mediated response; Arachidonic acid metabolism; Asymmetric localization of PCP proteins; Axon guidance; Beta-catenin independent WNT signaling; Beta-catenin phosphorylation cascade; Bile acid and bile salt metabolism; Binding of TCF/LEF:CTNNB1 to target gene promoters; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; COX reactions; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Ca2+ pathway; Cargo recognition for clathrin-mediated endocytosis; Carnitine metabolism; Cell Cycle; Cell Cycle, Mitotic; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Defective FMO3 causes TMAU; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of DVL; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases associated with the TLR signaling cascade; Diseases associated with visual transduction; Diseases of Immune System; Diseases of metabolism; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Diseases of the neuronal system; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Eicosanoid ligand-binding receptors; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FCERI mediated NF-kB activation; FCGR3A-mediated phagocytosis; FMO oxidises nucleophiles; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of apoptosome; Formation of the beta-catenin:TCF transactivating complex; Frs2-mediated activation; Fructose biosynthesis; Fructose metabolism; G alpha (i) signalling events; G alpha (q) signalling events; G1 Phase; G1/S Transition; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; Hemostasis; IKBKB deficiency causes SCID; IKBKG deficiency causes anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID) (via TLR); IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; ISG15 antiviral mechanism; IkBA variant leads to EDA-ID; Immune System; Incretin synthesis, secretion, and inactivation; Infection with Mycobacterium tuberculosis; Infectious disease; InlA-mediated entry of Listeria monocytogenes into host cells; Innate Immune System; Insulin receptor signalling cascade; Interferon Signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Killing mechanisms; L1CAM interactions; LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production; Leishmania infection; Leishmania phagocytosis; Listeria monocytogenes entry into host cells; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NCAM signaling for neurite out-growth; NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10; NF-kB is activated and signals survival; NOD1/2 Signaling Pathway; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of TCF-dependent signaling by DVL-interacting proteins; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Non-integrin membrane-ECM interactions; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nuclear events stimulated by ALK signaling in cancer; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogene Induced Senescence; Oncogenic MAPK signaling; Oxidative Stress Induced Senescence; PCP/CE pathway; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; PTK6 Regulates Cell Cycle; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Peptide hormone metabolism; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Pregnenolone biosynthesis; Programmed Cell Death; Prolonged ERK activation events; Prostanoid ligand receptors; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RA biosynthesis pathway; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RHO GTPases activate IQGAPs; RIP-mediated NFkB activation via ZBP1; RMTs methylate histone arginines; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Regulation of HSF1-mediated heat shock response; Regulation of PTEN gene transcription; Regulation of RUNX1 Expression and Activity; Regulation of TNFR1 signaling; Regulation of actin dynamics for phagocytic cup formation; Regulation of pyruvate dehydrogenase (PDH) complex; Regulation of the apoptosome activity; Response of Mtb to phagocytosis; Retinoid cycle disease events; Retinoid metabolism and transport; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SCF(Skp2)-mediated degradation of p27/p21; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signal attenuation; Signal transduction by L1; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by CTNNB1 phospho-site mutants; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hippo; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NOTCH; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Spry regulation of FGF signaling; Suppression of apoptosis; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); T41 mutants of beta-catenin aren't phosphorylated; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCF dependent signaling in response to WNT; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The canonical retinoid cycle in rods (twilight vision); The citric acid (TCA) cycle and respiratory electron transport; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transmission across Chemical Synapses; Ubiquitin-dependent degradation of Cyclin D; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; WNT mediated activation of DVL; WNT5:FZD7-mediated leishmania damping; WNT5A-dependent internalization of FZD4; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A34006693","pert_iname":"suprofen","canonical_smiles":"CC(C(O)=O)c1ccc(cc1)C(=O)c1cccs1","inchi_key":"MDKGKXOCJGEUJW-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":0,"pubchem_cid":"5359","chembl_id":"CHEMBL956","molregno":93117,"PubChem_ID":5359,"DrugBank_ID":"DB00870","pref_name":"SUPROFEN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1985,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1974,"availability_type":-2,"usan_stem":"-profen","usan_stem_definition":"anti-inflammatory/analgesic agents (ibuprofen type)","indication_class":"Anti-Inflammatory","withdrawn_flag":1,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"suprofen","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"CYP2C9","mergeTargets":"PTGS1; PTGS2; CYP2C9","Ntar":3,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-A98378129","pert_iname":"talniflumate","canonical_smiles":"FC(F)(F)c1cccc(Nc2ncccc2C(=O)OC2OC(=O)c3ccccc23)c1","inchi_key":"ANMLJLFWUCQGKZ-UHFFFAOYSA-N","target":"CLCA1","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"48229","chembl_id":"CHEMBL1081506","molregno":611517,"PubChem_ID":48229,"DrugBank_ID":"DB09295","pref_name":"TALNIFLUMATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1979,"indication_class":"Anti-Inflammatory; Analgesic","withdrawn_flag":0,"NameAliasMer":"talniflumate","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"CLCA1; CLCNKA","mergeTargets":"CLCA1; CLCNKA","Ntar":2,"isLAD":false,"Target_pathway":"Ion channel transport; Stimuli-sensing channels; Transport of small molecules"}
{"pert_id":"BRD-A22844106","pert_iname":"tenoxicam","canonical_smiles":"CN1C(C(=O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O","inchi_key":"OTGJPAOGHQFBMI-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"54677971","chembl_id":"CHEMBL302795","molregno":112102,"PubChem_ID":54677971,"DrugBank_ID":"DB00469","pref_name":"TENOXICAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1987,"availability_type":-1,"usan_stem":"-icam","usan_stem_definition":"anti-inflammatory agents (isoxicam type)","indication_class":"Anti-Inflammatory","withdrawn_flag":0,"NameAliasMer":"tenoxicam","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-A72988804","pert_iname":"tiaprofenic-acid","canonical_smiles":"CC(C(O)=O)c1ccc(s1)C(=O)c1ccccc1","inchi_key":"GUHPRPJDBZHYCJ-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"5468","chembl_id":"CHEMBL365795","molregno":317367,"PubChem_ID":5468,"DrugBank_ID":"DB01600","pref_name":"TIAPROFENIC ACID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tiaprofenic-acid","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K82562631","pert_iname":"tolmetin","canonical_smiles":"Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C","inchi_key":"UPSPUYADGBWSHF-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"5509","chembl_id":"CHEMBL1020","molregno":118617,"PubChem_ID":5509,"DrugBank_ID":"DB00500","pref_name":"TOLMETIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1976,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1971,"availability_type":1,"indication_class":"Anti-Inflammatory","withdrawn_flag":0,"NameAliasMer":"tolmetin","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K71696703","pert_iname":"triflusal","canonical_smiles":"CC(=O)Oc1cc(ccc1C(O)=O)C(F)(F)F","inchi_key":"RMWVZGDJPAKBDE-UHFFFAOYSA-N","target":"PDE10A; NFKB1; NOS2; PTGS1","MOA":"Cyclooxygenase inhibitor; Platelet aggregation inhibitor; Thromboxane synthase inhibitor","is_touchstone":0,"pubchem_cid":"9458","chembl_id":"CHEMBL1332032","molregno":755916,"PubChem_ID":9458,"DrugBank_ID":"DB08814","pref_name":"TRIFLUSAL","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-sal","usan_stem_definition":"anti-inflammatory agents (salicylic acid derivatives)","withdrawn_flag":0,"NameAliasMer":"triflusal","mergeMOA":"Cyclooxygenase inhibitor; Platelet aggregation inhibitor; Thromboxane synthase inhibitor","t_gn_sym":"NFKB1; NOS2; PDE10A","mergeTargets":"PDE10A; NFKB1; NOS2; PTGS1","Ntar":4,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Arachidonic acid metabolism; Biological oxidations; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; COX reactions; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; G alpha (s) signalling events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Hemostasis; IkBA variant leads to EDA-ID; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inflammasomes; Inhibition of nitric oxide production; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; Metabolism; Metabolism of lipids; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Neutrophil degranulation; Nitric oxide stimulates guanylate cyclase; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Peroxisomal protein import; Phase I - Functionalization of compounds; Platelet homeostasis; Protein localization; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulated proteolysis of p75NTR; Response of Mtb to phagocytosis; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); Suppression of phagosomal maturation; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; cGMP effects; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K87991767","pert_iname":"umbelliferone","canonical_smiles":"Oc1ccc2ccc(=O)oc2c1","inchi_key":"ORHBXUUXSCNDEV-UHFFFAOYSA-N","target":"CA9","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"5281426","chembl_id":"CHEMBL51628","molregno":78197,"PubChem_ID":5281426,"pref_name":"UMBELLIFERONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"umbelliferone","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor","t_gn_sym":"CA12; CA9; CCND1; CYP2A6","mergeTargets":"CA9; CA12; CCND1; CYP2A6","Ntar":4,"isLAD":false,"Target_pathway":"Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Biological oxidations; CYP2E1 reactions; Cell Cycle; Cell Cycle, Mitotic; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Disease; Diseases of mitotic cell cycle; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G1 Phase; G1/S Transition; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism; Mitotic G1 phase and G1/S transition; PTK6 Regulates Cell Cycle; Phase I - Functionalization of compounds; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; RMTs methylate histone arginines; RNA Polymerase II Transcription; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Regulation of RUNX1 Expression and Activity; Regulation of gene expression by Hypoxia-inducible Factor; Reversible hydration of carbon dioxide; S Phase; SCF(Skp2)-mediated degradation of p27/p21; Signal Transduction; Signaling by Interleukins; Signaling by NOTCH; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Ubiquitin-dependent degradation of Cyclin D; Xenobiotics"}
{"pert_id":"BRD-K12994359","pert_iname":"valdecoxib","canonical_smiles":"Cc1onc(c1-c1ccc(cc1)S(N)(=O)=O)-c1ccccc1","inchi_key":"LNPDTQAFDNKSHK-UHFFFAOYSA-N","target":"PTGS2","MOA":"Cyclooxygenase inhibitor","is_touchstone":1,"pubchem_cid":"119607","chembl_id":"CHEMBL865","molregno":67010,"PubChem_ID":119607,"DrugBank_ID":"DB00580","pref_name":"VALDECOXIB","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2001,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1998,"availability_type":-1,"usan_stem":"-coxib","usan_stem_definition":"cyclooxygenase-2 inhibitors","withdrawn_flag":1,"mechanism_of_action":"Cyclooxygenase-2 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"valdecoxib","MOAclue":"Cyclooxygenase inhibitor","mergeMOA":"Cyclooxygenase inhibitor; Cyclooxygenase-2 inhibitor","t_gn_sym":"CA12; CA3","mergeTargets":"PTGS2; CA12; CA3","Ntar":3,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Reversible hydration of carbon dioxide; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-A38076815","pert_iname":"glafenine","canonical_smiles":"OCC(O)COC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12","inchi_key":"GWOFUCIGLDBNKM-UHFFFAOYSA-N","target":"CFTR","MOA":"DeltaF508-CFTR Corrector","is_touchstone":0,"pubchem_cid":"3474","chembl_id":"CHEMBL146095","molregno":244737,"PubChem_ID":3474,"pref_name":"GLAFENINE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"usan_stem":"-fenine","usan_stem_definition":"analgesics (fenamic acid subgroup)","withdrawn_flag":1,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Glafenine is a nonsteroidal anti-inflammatory drug that inhibits both COX isoforms.","NameAliasMer":"glafenine","mergeMOA":"DeltaF508-CFTR Corrector; Cyclooxygenase inhibitor","mergeTargets":"CFTR","Ntar":1,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Aggrephagy; Autophagy; Cargo recognition for clathrin-mediated endocytosis; Chaperone Mediated Autophagy; Clathrin-mediated endocytosis; Defective CFTR causes cystic fibrosis; Deubiquitination; Disease; Disorders of transmembrane transporters; Late endosomal microautophagy; Macroautophagy; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; Selective autophagy; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K71350836","pert_iname":"butalbital","canonical_smiles":"CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O","inchi_key":"UZVHFVZFNXBMQJ-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","MOA":"GABA receptor antagonist","is_touchstone":0,"pubchem_cid":"2481","chembl_id":"CHEMBL454","molregno":2524,"PubChem_ID":2481,"DrugBank_ID":"DB00241","pref_name":"BUTALBITAL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1983,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"availability_type":1,"indication_class":"Sedative-Hypnotic","withdrawn_flag":0,"mechanism_of_action":"GABA-A receptor; anion channel positive allosteric modulator","action_type":"POSITIVE ALLOSTERIC MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"butalbital","mergeMOA":"GABA receptor antagonist; GABA-A receptor; anion channel positive allosteric modulator","t_gn_sym":"CHRNA4; CHRNA7; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GRIK2","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; CHRNA4; CHRNA7; GRIK2","Ntar":19,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Activation of Ca-permeable Kainate Receptor; Activation of Na-permeable kainate receptors; Activation of kainate receptors upon glutamate binding; GABA receptor activation; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Ionotropic activity of kainate receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A04668240","pert_iname":"CGP-52432","canonical_smiles":"CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1","inchi_key":"GJZVQXWEIYRHBE-UHFFFAOYSA-N","target":"GABBR1","MOA":"GABA receptor antagonist","is_touchstone":1,"pubchem_cid":"132252","chembl_id":"CHEMBL1449133","molregno":873017,"PubChem_ID":132252,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CGP-52432","MOAclue":"GABA receptor antagonist","mergeMOA":"GABA receptor antagonist","t_gn_sym":"GABBR1; GABBR2","mergeTargets":"GABBR1; GABBR2","Ntar":2,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A55369275","pert_iname":"CGP-54626","canonical_smiles":"CC(NCC(O)CP(=O)(O)CC1CCCCC1)c2ccc(Cl)c(Cl)c2","inchi_key":"JGGVBBYJRQOPPA-UHFFFAOYSA-N","target":"GABBR1; GABBR2","MOA":"GABA receptor antagonist","is_touchstone":1,"pubchem_cid":"197584","chembl_id":"CHEMBL1213187","molregno":685028,"PubChem_ID":197584,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CGP-54626","MOAclue":"GABA receptor antagonist","mergeMOA":"GABA receptor antagonist","t_gn_sym":"GABBR1; GABBR2; KCTD12; KCTD16; KCTD8","mergeTargets":"GABBR1; GABBR2; KCTD12; KCTD16; KCTD8","Ntar":5,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A89672324","pert_iname":"CGP-55845","canonical_smiles":"C[C@H](NC[C@H](O)CP(O)(=O)Cc1ccccc1)c1ccc(Cl)c(Cl)c1","inchi_key":"ZODSPDOOCZZEIM-BBRMVZONSA-N","target":"GABBR1; GABBR2","MOA":"GABA receptor antagonist","is_touchstone":1,"pubchem_cid":"5311042","chembl_id":"CHEMBL455185","molregno":452198,"PubChem_ID":5311042,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CGP-55845","MOAclue":"GABA receptor antagonist","mergeMOA":"GABA receptor antagonist","t_gn_sym":"GABBR1; GABBR2; KCTD12; KCTD16; KCTD8","mergeTargets":"GABBR1; GABBR2; KCTD12; KCTD16; KCTD8","Ntar":5,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K79905821","pert_iname":"gabazine","canonical_smiles":"COc1ccc(cc1)-c1ccc(=N)n(CCCC(O)=O)n1","inchi_key":"ACVGNKYJVGNLIL-UHFFFAOYSA-N","target":"GABRA1","MOA":"GABA receptor antagonist","is_touchstone":0,"pubchem_cid":"107895","NameAliasMer":"gabazine","MOAclue":"GABA receptor antagonist","mergeMOA":"GABA receptor antagonist","t_gn_sym":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRG2","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRG2","Ntar":7,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K93280214","pert_iname":"gabazine","canonical_smiles":"COc1ccc(cc1)c2ccc(N)[n+](CCCC(=O)O)n2","inchi_key":"ACVGNKYJVGNLIL-UHFFFAOYSA-O","target":"GABRA1","MOA":"GABA receptor antagonist","is_touchstone":0,"pubchem_cid":"107895","NameAliasMer":"gabazine","MOAclue":"GABA receptor antagonist","mergeMOA":"GABA receptor antagonist","t_gn_sym":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRG2","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRG2","Ntar":7,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A67433117","pert_iname":"NCS-382","canonical_smiles":"OC1C(=CC(=O)O)CCCc2ccccc12","inchi_key":"UADPGHINQMWEAG-UHFFFAOYSA-N","target":"GABBR1; SLC52A2; GABBR2","MOA":"GABA receptor antagonist","is_touchstone":0,"pubchem_cid":"5875451","chembl_id":"CHEMBL472694","molregno":452628,"PubChem_ID":5875451,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NCS-382","MOAclue":"GABA receptor antagonist","mergeMOA":"GABA receptor antagonist","t_gn_sym":"GABBR1; GABBR2; SLC52A2","mergeTargets":"GABBR1; SLC52A2; GABBR2","Ntar":3,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Metabolism; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Vitamin B2 (riboflavin) metabolism"}
{"pert_id":"BRD-A85025557","pert_iname":"NCS-382","canonical_smiles":"OC1c2ccccc2CCCC1=C/C(O)=O","inchi_key":"UADPGHINQMWEAG-CSKARUKUSA-N","target":"GABBR1; SLC52A2; GABBR2","MOA":"GABA receptor antagonist","is_touchstone":0,"pubchem_cid":"5875451","chembl_id":"CHEMBL472694","molregno":452628,"PubChem_ID":5875451,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NCS-382","MOAclue":"GABA receptor antagonist","mergeMOA":"GABA receptor antagonist","t_gn_sym":"GABBR1; GABBR2; SLC52A2","mergeTargets":"GABBR1; SLC52A2; GABBR2","Ntar":3,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Metabolism; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Vitamin B2 (riboflavin) metabolism"}
{"pert_id":"BRD-A91822151","pert_iname":"picrotin","canonical_smiles":"CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC33C(=O)OC2C13C","inchi_key":"RYEFFICCPKWYML-UHFFFAOYSA-N","target":"GLRA2; GLRB; GLRA3","MOA":"GABA receptor antagonist","NameAliasMer":"picrotin","mergeMOA":"GABA receptor antagonist","mergeTargets":"GLRA2; GLRB; GLRA3","Ntar":3,"isLAD":false,"Target_pathway":"Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-M47793593","pert_iname":"picrotoxin","canonical_smiles":"CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@@]53C.CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@@]53C","inchi_key":"VJKUPQSHOVKBCO-AHMKVGDJSA-N","target":"GABRA1; GABRR1; GLRA2; GLRA3","MOA":"GABA receptor antagonist","is_touchstone":0,"pubchem_cid":"73707459","NameAliasMer":"picrotoxin","MOAclue":"GABA receptor antagonist","mergeMOA":"GABA receptor antagonist","t_gn_sym":"GABRR1; GLRA1; GLRA2; GLRA3; GLRB; HTR3A; HTR3B","mergeTargets":"GABRA1; GABRR1; GLRA2; GLRA3; GLRA1; GLRB; HTR3A; HTR3B","Ntar":8,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A15597386","pert_iname":"picrotoxin","canonical_smiles":"CC(=C)[C@H]1[C@H]2OC(=O)C1[C@]1(O)CC3O[C@]33C(=O)O[C@@H]2[C@]13C","inchi_key":"PIMZUZSSNYHVCU-IGZCVCFJSA-N","target":"GABRA1; GABRR1; GLRA2; GLRA3","MOA":"GABA receptor antagonist","is_touchstone":0,"pubchem_cid":"73707459","NameAliasMer":"picrotoxin","MOAclue":"GABA receptor antagonist","mergeMOA":"GABA receptor antagonist","t_gn_sym":"GABRR1; GLRA1; GLRA2; GLRA3; GLRB; HTR3A; HTR3B","mergeTargets":"GABRA1; GABRR1; GLRA2; GLRA3; GLRA1; GLRB; HTR3A; HTR3B","Ntar":8,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A37817666","pert_iname":"picrotoxin","canonical_smiles":"CC(=C)[C@H]1[C@H]2OC(=O)C1[C@]3(O)CC4O[C@]45C(=O)O[C@H]2[C@@]53C","inchi_key":"PIMZUZSSNYHVCU-IQPPENEWSA-N","target":"GABRA1; GABRR1; GLRA2; GLRA3","MOA":"GABA receptor antagonist","is_touchstone":0,"pubchem_cid":"73707459","NameAliasMer":"picrotoxin","MOAclue":"GABA receptor antagonist","mergeMOA":"GABA receptor antagonist","t_gn_sym":"GABRR1; GLRA1; GLRA2; GLRA3; GLRB; HTR3A; HTR3B","mergeTargets":"GABRA1; GABRR1; GLRA2; GLRA3; GLRA1; GLRB; HTR3A; HTR3B","Ntar":8,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K32247306","pert_iname":"primidone","canonical_smiles":"CCC1(C(=O)NCNC1=O)c1ccccc1","inchi_key":"DQMZLTXERSFNPB-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","MOA":"GABA receptor antagonist","is_touchstone":1,"pubchem_cid":"4909","chembl_id":"CHEMBL856","molregno":65728,"PubChem_ID":4909,"DrugBank_ID":"DB00794","pref_name":"PRIMIDONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1954,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Anticonvulsant","withdrawn_flag":0,"mechanism_of_action":"GABA-A receptor; anion channel positive allosteric modulator","action_type":"POSITIVE ALLOSTERIC MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"primidone","MOAclue":"GABA receptor antagonist","mergeMOA":"GABA receptor antagonist; GABA-A receptor; anion channel positive allosteric modulator","t_gn_sym":"CHRNA4; CHRNA7; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GRIK2","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; CHRNA4; CHRNA7; GRIK2","Ntar":19,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Activation of Ca-permeable Kainate Receptor; Activation of Na-permeable kainate receptors; Activation of kainate receptors upon glutamate binding; GABA receptor activation; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Ionotropic activity of kainate receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K62609077","pert_iname":"scoulerine","canonical_smiles":"COc1ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2c1O","inchi_key":"KNWVMRVOBAFFMH-HNNXBMFYSA-N","target":"ADRA1D; ADRA2A; GABRA1","MOA":"GABA receptor antagonist; Serotonin receptor antagonist; Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"439654","chembl_id":"CHEMBL1235966","molregno":698316,"PubChem_ID":439654,"pref_name":"SCOULERINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"scoulerine","MOAclue":"Adrenergic receptor antagonist; GABA receptor antagonist; Serotonin receptor antagonist","mergeMOA":"GABA receptor antagonist; Serotonin receptor antagonist; Adrenergic receptor antagonist","t_gn_sym":"ADRA1D","mergeTargets":"ADRA1D; ADRA2A; GABRA1","Ntar":3,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K26813314","pert_iname":"protoporphyrin-ix","canonical_smiles":"Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O","inchi_key":"KSFOVUSSGSKXFI-UHFFFAOYSA-N","target":"HMOX1","MOA":"Heme oxygenase inhibitor","NameAliasMer":"protoporphyrin-ix","mergeMOA":"Heme oxygenase inhibitor","mergeTargets":"HMOX1","Ntar":1,"isLAD":false,"Target_pathway":"Cell recruitment (pro-inflammatory response); Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Disease; Heme degradation; Heme signaling; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Interleukin-4 and Interleukin-13 signaling; Iron uptake and transport; Leishmania infection; Metabolism; Metabolism of porphyrins; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Protein localization; Purinergic signaling in leishmaniasis infection; Regulation of HMOX1 expression and activity; Signaling by Interleukins; The NLRP3 inflammasome; Transport of small molecules"}
{"pert_id":"BRD-K23248433","pert_iname":"camicinal","canonical_smiles":"C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc3cccc(F)c3)cc2)CCN1","inchi_key":"RZKDEGZIFSJVNA-IBGZPJMESA-N","target":"MLNR","MOA":"Motilin receptor agonist","NameAliasMer":"camicinal","mergeMOA":"Motilin receptor agonist","t_gn_sym":"MLNR","mergeTargets":"MLNR","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K53903639","pert_iname":"CHEMBL-1222381","canonical_smiles":"O=C(NC1CC1)c2cc(on2)c3cccs3","inchi_key":"SYENTKHGMVKGAQ-UHFFFAOYSA-N","target":"CAMK2A","MOA":"Neural stem cell inducer","NameAliasMer":"CHEMBL-1222381","mergeMOA":"Neural stem cell inducer","mergeTargets":"CAMK2A","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Beta-catenin independent WNT signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Cardiac conduction; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DAG and IP3 signaling; Disease; Diseases of signal transduction by growth factor receptors and second messengers; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HSF1-dependent transactivation; Immune System; Interferon Signaling; Interferon gamma signaling; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; Opioid Signalling; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phase 0 - rapid depolarisation; Post NMDA receptor activation events; RAF activation; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Regulation of MECP2 expression and activity; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Trafficking of AMPA receptors; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K82677201","pert_iname":"almitrine","canonical_smiles":"Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1","inchi_key":"OBDOVFRMEYHSQB-UHFFFAOYSA-N","target":"ATP1A1","MOA":"Neurotransmitter agonist","NameAliasMer":"almitrine","mergeMOA":"Neurotransmitter agonist","t_gn_sym":"ATP1A1","mergeTargets":"ATP1A1","Ntar":1,"isLAD":false,"Target_pathway":"Cardiac conduction; Disease; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; SARS-CoV Infections; Transport of small molecules"}
{"pert_id":"BRD-K53737926","pert_iname":"amitriptyline","canonical_smiles":"CN(C)CCC=C1c2ccccc2CCc2ccccc12","inchi_key":"KRMDCWKBEZIMAB-UHFFFAOYSA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5; HRH1; HTR6; SLC6A2; SLC6A4","MOA":"Norepinephrine inhibitor; Serotonin reuptake inhibitor; Serotonin receptor antagonist; Norepinephrine reuptake inhibitor","is_touchstone":1,"pubchem_cid":"2160","chembl_id":"CHEMBL629","molregno":27072,"PubChem_ID":2160,"DrugBank_ID":"DB00321","pref_name":"AMITRIPTYLINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1961,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-triptyline","usan_stem_definition":"antidepressants (dibenzo[a,d]cycloheptane derivatives)","indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"amitriptyline","MOAclue":"Norepinephrine inhibitor; Norepinephrine reuptake inhibitor; Serotonin receptor antagonist; Serotonin reuptake inhibitor","mergeMOA":"Norepinephrine inhibitor; Serotonin reuptake inhibitor; Serotonin receptor antagonist; Norepinephrine reuptake inhibitor","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRB1; ADRB2; ADRB3; CHRM1; CHRM4; CHRM5; CYP2C9; HRH1; HRH2; HRH4; HTR1B; HTR1D; HTR6; HTR7; KCNA1; KCND2; KCND3; KCNQ2; KCNQ3; NTRK1; NTRK2; OPRD1; OPRK1; OPRM1; ORM2; SIGMAR1; SLC6A2; SLC6A4","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5; HRH1; HTR6; SLC6A2; SLC6A4; ADRA1A; ADRA1B; ADRA1D; ADRB1; ADRB2; ADRB3; CYP2C9; HRH2; HRH4; HTR1B; HTR1D; HTR7; KCNA1; KCND2; KCND3; KCNQ2; KCNQ3; NTRK1; NTRK2; OPRD1; OPRK1; OPRM1; ORM2; SIGMAR1","Ntar":33,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ARMS-mediated activation; Acetylcholine regulates insulin secretion; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activation of TRKA receptors; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Axon guidance; BDNF activates NTRK2 (TRKB) signaling; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective SLC6A2 causes orthostatic intolerance (OI); Deubiquitination; Developmental Biology; Disease; Disorders of transmembrane transporters; Fatty acid metabolism; Frs2-mediated activation; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Histamine receptors; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interaction between L1 and Ankyrins; Interleukin-4 and Interleukin-13 signaling; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; MECP2 regulates neuronal receptors and channels; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscarinic acetylcholine receptors; Muscle contraction; NGF-independant TRKA activation; NTF3 activates NTRK2 (TRKB) signaling; NTF4 activates NTRK2 (TRKB) signaling; NTRK2 activates RAC1; Na+/Cl- dependent neurotransmitter transporters; Nervous system development; Neuronal System; Neurotransmitter clearance; Neutrophil degranulation; Opioid Signalling; PI3K/AKT activation; PLC-gamma1 signalling; Peptide ligand-binding receptors; Phase 1 - inactivation of fast Na+ channels; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Potassium Channels; Potential therapeutics for SARS; Prolonged ERK activation events; RHOBTB3 ATPase cycle; RNA Polymerase II Transcription; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; Retrograde neurotrophin signalling; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TRKA activation by NGF; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K20372197","pert_iname":"droxidopa","canonical_smiles":"N[C@@H]([C@H](O)c1ccc(O)c(O)c1)C(O)=O","inchi_key":"QXWYKJLNLSIPIN-JGVFFNPUSA-N","target":"ADRA1D; ADRA1B; ADRA1A; ADRA2A; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3","MOA":"Norepinephrine precursor","NameAliasMer":"droxidopa","mergeMOA":"Norepinephrine precursor","t_gn_sym":"ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; PAH","mergeTargets":"ADRA1D; ADRA1B; ADRA1A; ADRA2A; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; PAH","Ntar":10,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; Diseases of metabolism; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of amino acids and derivatives; Metabolism of proteins; Phenylalanine and tyrosine metabolism; Phenylalanine metabolism; Phenylketonuria; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K21547160","pert_iname":"sufentanil","canonical_smiles":"CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1","inchi_key":"GGCSSNBKKAUURC-UHFFFAOYSA-N","target":"OPRM1","MOA":"Opiod receptor modulator","NameAliasMer":"sufentanil","mergeMOA":"Opiod receptor modulator","t_gn_sym":"OPRD1; OPRK1; OPRM1","mergeTargets":"OPRM1; OPRD1; OPRK1","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K82135108","pert_iname":"elesclomol","canonical_smiles":"CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1","inchi_key":"BKJIXTWSNXCKJH-UHFFFAOYSA-N","target":"HSPA1A","MOA":"Oxidative stress inducer","is_touchstone":1,"pubchem_cid":"300471","chembl_id":"CHEMBL1972860","molregno":1294151,"PubChem_ID":300471,"DrugBank_ID":"DB05719","pref_name":"ELESCLOMOL","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2007,"usan_stem":"-clomol","usan_stem_definition":"heat-shock protein inducers, bimoclomal type","withdrawn_flag":0,"NameAliasMer":"elesclomol","MOAclue":"Oxidative stress inducer","mergeMOA":"Oxidative stress inducer","t_gn_sym":"TOP2A","mergeTargets":"HSPA1A; TOP2A","Ntar":2,"isLAD":false,"Target_pathway":"AUF1 (hnRNP D0) binds and destabilizes mRNA; Attenuation phase; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Disease; Export of Viral Ribonucleoproteins from Nucleus; G0 and Early G1; HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Influenza Infection; Innate Immune System; Metabolism of RNA; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Neutrophil degranulation; Post-translational protein modification; Regulation of HSF1-mediated heat shock response; Regulation of mRNA stability by proteins that bind AU-rich elements; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Transcription of E2F targets under negative control by DREAM complex; Viral RNP Complexes in the Host Cell Nucleus"}
{"pert_id":"BRD-K88807631","pert_iname":"elacridar","canonical_smiles":"COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC","inchi_key":"OSFCMRGOZNQUSW-UHFFFAOYSA-N","target":"ABCB1","MOA":"P-glycoprotein inhibitor","NameAliasMer":"elacridar","mergeMOA":"P-glycoprotein inhibitor","t_gn_sym":"ABCB1","mergeTargets":"ABCB1","Ntar":1,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Metabolism; Transport of small molecules"}
{"pert_id":"BRD-K00337317","pert_iname":"NU-7441","canonical_smiles":"O=c1cc(oc2c(cccc12)-c1cccc2c3ccccc3sc12)N1CCOCC1","inchi_key":"JAMULYFATHSZJM-UHFFFAOYSA-N","target":"PRKDC","MOA":"P-glycoprotein inhibitor; DNA dependent protein kinase inhibitor","is_touchstone":1,"pubchem_cid":"11327430","chembl_id":"CHEMBL188678","molregno":315023,"PubChem_ID":11327430,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NU-7441","MOAclue":"DNA dependent protein kinase inhibitor; P-glycoprotein inhibitor","mergeMOA":"P-glycoprotein inhibitor; DNA dependent protein kinase inhibitor","t_gn_sym":"ABCB1; PRKDC","mergeTargets":"PRKDC; ABCB1","Ntar":2,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Cytosolic sensors of pathogen-associated DNA; DNA Double-Strand Break Repair; DNA Repair; E3 ubiquitin ligases ubiquitinate target proteins; IRF3-mediated induction of type I IFN; Immune System; Innate Immune System; Metabolism; Metabolism of proteins; Nonhomologous End-Joining (NHEJ); Post-translational protein modification; Protein ubiquitination; STING mediated induction of host immune responses; Transport of small molecules"}
{"pert_id":"BRD-K09353376","pert_iname":"tariquidar","canonical_smiles":"COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC","inchi_key":"LGGHDPFKSSRQNS-UHFFFAOYSA-N","target":"ABCB1","MOA":"P-glycoprotein inhibitor","NameAliasMer":"tariquidar","mergeMOA":"P-glycoprotein inhibitor","t_gn_sym":"ABCB1","mergeTargets":"ABCB1","Ntar":1,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Metabolism; Transport of small molecules"}
{"pert_id":"BRD-K19412342","pert_iname":"valspodar","canonical_smiles":"CC=CC[C@@H](C)C(=O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC1=O)C(C)C)C(C)C","inchi_key":"YJDYDFNKCBANTM-QCWCSKBGSA-N","target":"ABCB1","MOA":"P-glycoprotein inhibitor","NameAliasMer":"valspodar","mergeMOA":"P-glycoprotein inhibitor","mergeTargets":"ABCB1","Ntar":1,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Metabolism; Transport of small molecules"}
{"pert_id":"BRD-K70557564","pert_iname":"zosuquidar","canonical_smiles":"O[C@@H](COc1cccc2ncccc12)CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3ccccc13)C2(F)F","inchi_key":"IHOVFYSQUDPMCN-DBEBIPAYSA-N","target":"ABCB1","MOA":"P-glycoprotein inhibitor","is_touchstone":1,"pubchem_cid":"3036703","NameAliasMer":"zosuquidar","MOAclue":"P-glycoprotein inhibitor","mergeMOA":"P-glycoprotein inhibitor","t_gn_sym":"ABCB1; ABCB4","mergeTargets":"ABCB1; ABCB4","Ntar":2,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Defective ABCB4 causes PFIC3, ICP3 and GBD1; Disease; Disorders of transmembrane transporters; Metabolism; Metabolism of lipids; PPARA activates gene expression; Regulation of lipid metabolism by PPARalpha; Transport of small molecules"}
{"pert_id":"BRD-K98684188","pert_iname":"GSK-0660","canonical_smiles":"COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC","inchi_key":"NDFKBGWLUHKMFY-UHFFFAOYSA-N","target":"PPARD","MOA":"PPAR receptor antagonist","is_touchstone":1,"pubchem_cid":"46233311","chembl_id":"CHEMBL592652","molregno":603730,"PubChem_ID":46233311,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GSK-0660","MOAclue":"PPAR receptor antagonist","mergeMOA":"PPAR receptor antagonist","t_gn_sym":"PPARD","mergeTargets":"PPARD","Ntar":1,"isLAD":false,"Target_pathway":"Carnitine metabolism; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Nuclear Receptor transcription pathway; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; Regulation of pyruvate dehydrogenase (PDH) complex; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; The citric acid (TCA) cycle and respiratory electron transport"}
{"pert_id":"BRD-A72596465","pert_iname":"GW-6471","canonical_smiles":"CCOC(=O)NCC(Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)NC(=CC(=O)c4ccc(cc4)C(F)(F)F)C","inchi_key":"UEPVEQWUZJXOKB-UHFFFAOYSA-N","target":"PPARA","MOA":"PPAR receptor antagonist","is_touchstone":1,"pubchem_cid":"44634742","NameAliasMer":"GW-6471","MOAclue":"PPAR receptor antagonist","mergeMOA":"PPAR receptor antagonist","t_gn_sym":"PPARA","mergeTargets":"PPARA","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytoprotection by HMOX1; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Post-translational protein modification; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K93258693","pert_iname":"GW-9662","canonical_smiles":"[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc1ccccc1","inchi_key":"DNTSIBUQMRRYIU-UHFFFAOYSA-N","target":"PPARG","MOA":"PPAR receptor antagonist","is_touchstone":1,"pubchem_cid":"644213","chembl_id":"CHEMBL375270","molregno":379948,"PubChem_ID":644213,"DrugBank_ID":"DB07863","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GW-9662","MOAclue":"PPAR receptor antagonist","mergeMOA":"PPAR receptor antagonist","t_gn_sym":"NCOA2; PPARG; RXRA","mergeTargets":"PPARG; NCOA2; RXRA","Ntar":3,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; HATs acetylate histones; Heme signaling; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Phase I - Functionalization of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of PTEN gene transcription; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-A72066420","pert_iname":"mifobate","canonical_smiles":"COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC","inchi_key":"VQHUQHAPWMNBLP-UHFFFAOYSA-N","target":"PPARG","MOA":"PPAR receptor antagonist","is_touchstone":1,"pubchem_cid":"60910","chembl_id":"CHEMBL284768","molregno":46824,"PubChem_ID":60910,"pref_name":"MIFOBATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"indication_class":"Anti-Atherosclerotic","withdrawn_flag":0,"NameAliasMer":"mifobate","MOAclue":"PPAR receptor antagonist","mergeMOA":"PPAR receptor antagonist","t_gn_sym":"PPARG; REN","mergeTargets":"PPARG; REN","Ntar":2,"isLAD":false,"Target_pathway":"Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Peptide hormone metabolism; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K31843556","pert_iname":"T-0070907","canonical_smiles":"[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc1ccncc1","inchi_key":"FRPJSHKMZHWJBE-UHFFFAOYSA-N","target":"PPARG","MOA":"PPAR receptor antagonist","is_touchstone":1,"pubchem_cid":"2777391","chembl_id":"CHEMBL510698","molregno":496481,"PubChem_ID":2777391,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"T-0070907","MOAclue":"PPAR receptor antagonist","mergeMOA":"PPAR receptor antagonist","t_gn_sym":"PPARG","mergeTargets":"PPARG","Ntar":1,"isLAD":false,"Target_pathway":"Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K05361803","pert_iname":"SC-10","canonical_smiles":"CCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12","inchi_key":"MJMJERJFCHYXEM-UHFFFAOYSA-N","target":"PRKCA","MOA":"Protein kinase activator","is_touchstone":0,"pubchem_cid":"5175","chembl_id":"CHEMBL1397913","molregno":821797,"PubChem_ID":5175,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SC-10","mergeMOA":"Protein kinase activator","mergeTargets":"PRKCA","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Axon guidance; Beta-catenin independent WNT signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle, Mitotic; DAG and IP3 signaling; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disinhibition of SNARE formation; EGFR Transactivation by Gastrin; Extracellular matrix organization; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Hemostasis; HuR (ELAVL1) binds and stabilizes mRNA; Inactivation, recovery and regulation of the phototransduction cascade; Integration of energy metabolism; Intracellular signaling by second messengers; M Phase; Metabolism; Metabolism of RNA; Mitotic Prophase; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Opioid Signalling; PCP/CE pathway; PLC beta mediated events; Platelet activation, signaling and aggregation; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; ROBO receptors bind AKAP5; Regulation of KIT signaling; Regulation of insulin secretion; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; SHC1 events in ERBB2 signaling; Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Syndecan interactions; The phototransduction cascade; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Visual phototransduction; WNT5A-dependent internalization of FZD4"}
{"pert_id":"BRD-K72462751","pert_iname":"C-1","canonical_smiles":"O=S(=O)(N1CCNCC1)c1cccc2cnccc12","inchi_key":"UPTYCYWTFGTCCG-UHFFFAOYSA-N","target":"PRKCA","MOA":"Protein kinase inhibitor","NameAliasMer":"C-1","mergeMOA":"Protein kinase inhibitor","mergeTargets":"PRKCA","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Axon guidance; Beta-catenin independent WNT signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle, Mitotic; DAG and IP3 signaling; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disinhibition of SNARE formation; EGFR Transactivation by Gastrin; Extracellular matrix organization; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Hemostasis; HuR (ELAVL1) binds and stabilizes mRNA; Inactivation, recovery and regulation of the phototransduction cascade; Integration of energy metabolism; Intracellular signaling by second messengers; M Phase; Metabolism; Metabolism of RNA; Mitotic Prophase; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Opioid Signalling; PCP/CE pathway; PLC beta mediated events; Platelet activation, signaling and aggregation; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; ROBO receptors bind AKAP5; Regulation of KIT signaling; Regulation of insulin secretion; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; SHC1 events in ERBB2 signaling; Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Syndecan interactions; The phototransduction cascade; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Visual phototransduction; WNT5A-dependent internalization of FZD4"}
{"pert_id":"BRD-K54665485","pert_iname":"R-59022","canonical_smiles":"Cc1nc2sccn2c(=O)c1CCN1CCC(CC1)=C(c1ccccc1)c1ccc(F)cc1","inchi_key":"MFVJXLPANKSLLD-UHFFFAOYSA-N","target":"DGKA","MOA":"Protein kinase inhibitor; Diacylglycerol kinase inhibitor","is_touchstone":1,"pubchem_cid":"3012","chembl_id":"CHEMBL259388","molregno":430184,"PubChem_ID":3012,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"R-59022","MOAclue":"Diacylglycerol kinase inhibitor; Protein kinase inhibitor","mergeMOA":"Protein kinase inhibitor; Diacylglycerol kinase inhibitor","t_gn_sym":"DGKA","mergeTargets":"DGKA","Ntar":1,"isLAD":false,"Target_pathway":"Effects of PIP2 hydrolysis; G alpha (q) signalling events; GPCR downstream signalling; Hemostasis; Platelet activation, signaling and aggregation; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K01507359","pert_iname":"rifampicin","canonical_smiles":"CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c2c(O)c(C=NN4CCN(C)CC4)c(NC(=O)C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C","inchi_key":"JQXXHWHPUNPDRT-YOPQJBRCSA-N","target":"NR1I2","MOA":"RNA polymerase inhibitor","is_touchstone":1,"pubchem_cid":"71760896","NameAliasMer":"rifampicin","MOAclue":"RNA polymerase inhibitor","mergeMOA":"RNA polymerase inhibitor","t_gn_sym":"ABCB1; ALB; CYP2B6; CYP2C8; CYP2C9; CYP3A4; CYP3A5; CYP51A1; NR1I2; SLCO1A2; SLCO1B1; SLCO1B3; SLCO2B1","mergeTargets":"NR1I2; ABCB1; ALB; CYP2B6; CYP2C8; CYP2C9; CYP3A4; CYP3A5; CYP51A1; SLCO1A2; SLCO1B1; SLCO1B3; SLCO2B1","Ntar":13,"isLAD":true,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Arachidonic acid metabolism; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Developmental Biology; Disease; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Fatty acid metabolism; Fatty acids; Gene expression (Transcription); Generic Transcription Pathway; HDL remodeling; Heme biosynthesis; Heme degradation; Hemostasis; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Nervous system development; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of cholesterol biosynthesis by SREBP (SREBF); Response to elevated platelet cytosolic Ca2+; SLC transporter disorders; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Scavenging of heme from plasma; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K70578146","pert_iname":"dactinomycin","canonical_smiles":"CC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc23)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O","inchi_key":"RJURFGZVJUQBHK-IIXSONLDSA-N","target":"POLR2A","MOA":"RNA polymerase inhibitor","is_touchstone":1,"pubchem_cid":"457193","chembl_id":"CHEMBL1554","molregno":442943,"PubChem_ID":457193,"DrugBank_ID":"DB00970","pref_name":"DACTINOMYCIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Protein","first_approval":1964,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":1,"usan_stem":"-mycin","usan_stem_definition":"antibiotics (Streptomyces strains)","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dactinomycin","MOAclue":"RNA polymerase inhibitor","mergeMOA":"RNA polymerase inhibitor; DNA inhibitor","t_gn_sym":"POLR2A; TOP2A; TOP2B","mergeTargets":"POLR2A; TOP2A; TOP2B","Ntar":3,"isLAD":false,"Target_pathway":"Abortive elongation of HIV-1 transcript in the absence of Tat; Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Cell Cycle; Cell Cycle, Mitotic; Chromosome Maintenance; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Dual incision in TC-NER; ESR-mediated signaling; Estrogen-dependent gene expression; FGFR2 alternative splicing; FGFR2 mutant receptor activation; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of RNA Pol II elongation complex; Formation of TC-NER Pre-Incision Complex; Formation of the Early Elongation Complex; Formation of the HIV-1 Early Elongation Complex; G0 and Early G1; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene Silencing by RNA; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV Transcription Initiation; HIV elongation arrest and recovery; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Inhibition of DNA recombination at telomere; Late Phase of HIV Life Cycle; Metabolism of RNA; Metabolism of proteins; MicroRNA (miRNA) biogenesis; Mitotic G1 phase and G1/S transition; Nucleotide Excision Repair; PIWI-interacting RNA (piRNA) biogenesis; Pausing and recovery of HIV elongation; Pausing and recovery of Tat-mediated HIV elongation; Post-translational protein modification; Processing of Capped Intron-Containing Pre-mRNA; RNA Pol II CTD phosphorylation and interaction with CE; RNA Pol II CTD phosphorylation and interaction with CE during HIV infection; RNA Polymerase II HIV Promoter Escape; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Promoter Escape; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA Polymerase II Transcription Initiation; RNA Polymerase II Transcription Initiation And Promoter Clearance; RNA Polymerase II Transcription Pre-Initiation And Promoter Opening; RNA polymerase II transcribes snRNA genes; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Signal Transduction; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 in disease; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TP53 Regulates Transcription of DNA Repair Genes; Tat-mediated HIV elongation arrest and recovery; Tat-mediated elongation of the HIV-1 transcript; Telomere Maintenance; Transcription of E2F targets under negative control by DREAM complex; Transcription of the HIV genome; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Transcriptional regulation by small RNAs; Viral Messenger RNA Synthesis; mRNA Capping; mRNA Splicing; mRNA Splicing - Major Pathway; mRNA Splicing - Minor Pathway"}
{"pert_id":"BRD-A73909368","pert_iname":"dactinomycin","canonical_smiles":"CC(C)C1NC(=O)C(NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O)C(C)OC(=O)c1ccc(C)c2oc3c(C)c(=O)c(N)c(C(=O)OC(C)C4NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C5CCCN5C(=O)C(NC4=O)C(C)C)c3nc12","inchi_key":"QKRYGAZNLBVXHK-UHFFFAOYSA-N","target":"POLR2A","MOA":"RNA polymerase inhibitor","is_touchstone":1,"pubchem_cid":"457193","chembl_id":"CHEMBL1554","molregno":442943,"PubChem_ID":457193,"DrugBank_ID":"DB00970","pref_name":"DACTINOMYCIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Protein","first_approval":1964,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":1,"usan_stem":"-mycin","usan_stem_definition":"antibiotics (Streptomyces strains)","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dactinomycin","MOAclue":"RNA polymerase inhibitor","mergeMOA":"RNA polymerase inhibitor; DNA inhibitor","t_gn_sym":"POLR2A; TOP2A; TOP2B","mergeTargets":"POLR2A; TOP2A; TOP2B","Ntar":3,"isLAD":false,"Target_pathway":"Abortive elongation of HIV-1 transcript in the absence of Tat; Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Cell Cycle; Cell Cycle, Mitotic; Chromosome Maintenance; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Dual incision in TC-NER; ESR-mediated signaling; Estrogen-dependent gene expression; FGFR2 alternative splicing; FGFR2 mutant receptor activation; Formation of HIV elongation complex in the absence of HIV Tat; Formation of HIV-1 elongation complex containing HIV-1 Tat; Formation of RNA Pol II elongation complex; Formation of TC-NER Pre-Incision Complex; Formation of the Early Elongation Complex; Formation of the HIV-1 Early Elongation Complex; G0 and Early G1; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene Silencing by RNA; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; HIV Life Cycle; HIV Transcription Elongation; HIV Transcription Initiation; HIV elongation arrest and recovery; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Inhibition of DNA recombination at telomere; Late Phase of HIV Life Cycle; Metabolism of RNA; Metabolism of proteins; MicroRNA (miRNA) biogenesis; Mitotic G1 phase and G1/S transition; Nucleotide Excision Repair; PIWI-interacting RNA (piRNA) biogenesis; Pausing and recovery of HIV elongation; Pausing and recovery of Tat-mediated HIV elongation; Post-translational protein modification; Processing of Capped Intron-Containing Pre-mRNA; RNA Pol II CTD phosphorylation and interaction with CE; RNA Pol II CTD phosphorylation and interaction with CE during HIV infection; RNA Polymerase II HIV Promoter Escape; RNA Polymerase II Pre-transcription Events; RNA Polymerase II Promoter Escape; RNA Polymerase II Transcription; RNA Polymerase II Transcription Elongation; RNA Polymerase II Transcription Initiation; RNA Polymerase II Transcription Initiation And Promoter Clearance; RNA Polymerase II Transcription Pre-Initiation And Promoter Opening; RNA polymerase II transcribes snRNA genes; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Signal Transduction; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 in disease; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TP53 Regulates Transcription of DNA Repair Genes; Tat-mediated HIV elongation arrest and recovery; Tat-mediated elongation of the HIV-1 transcript; Telomere Maintenance; Transcription of E2F targets under negative control by DREAM complex; Transcription of the HIV genome; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Transcriptional regulation by small RNAs; Viral Messenger RNA Synthesis; mRNA Capping; mRNA Splicing; mRNA Splicing - Major Pathway; mRNA Splicing - Minor Pathway"}
{"pert_id":"BRD-A83892713","pert_iname":"rifampicin","canonical_smiles":"CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c2c(O)c(C=NN4CCN(C)CC4)c(NC(=O)C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C","inchi_key":"JQXXHWHPUNPDRT-YOPQJBRCSA-N","target":"NR1I2","MOA":"RNA polymerase inhibitor","is_touchstone":1,"pubchem_cid":"71760896","NameAliasMer":"rifampicin","MOAclue":"RNA polymerase inhibitor","mergeMOA":"RNA polymerase inhibitor","t_gn_sym":"ABCB1; ALB; CYP2B6; CYP2C8; CYP2C9; CYP3A4; CYP3A5; CYP51A1; NR1I2; SLCO1A2; SLCO1B1; SLCO1B3; SLCO2B1","mergeTargets":"NR1I2; ABCB1; ALB; CYP2B6; CYP2C8; CYP2C9; CYP3A4; CYP3A5; CYP51A1; SLCO1A2; SLCO1B1; SLCO1B3; SLCO2B1","Ntar":13,"isLAD":true,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Arachidonic acid metabolism; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Developmental Biology; Disease; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Fatty acid metabolism; Fatty acids; Gene expression (Transcription); Generic Transcription Pathway; HDL remodeling; Heme biosynthesis; Heme degradation; Hemostasis; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Nervous system development; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of cholesterol biosynthesis by SREBP (SREBF); Response to elevated platelet cytosolic Ca2+; SLC transporter disorders; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Scavenging of heme from plasma; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K99912150","pert_iname":"rifampicin","canonical_smiles":"CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c4c(O)c(C=NN5CCN(C)CC5)c(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C)c(O)c4c(O)c3C","inchi_key":"JQXXHWHPUNPDRT-GHGVGPBWSA-N","target":"NR1I2","MOA":"RNA polymerase inhibitor","is_touchstone":1,"pubchem_cid":"71760896","NameAliasMer":"rifampicin","MOAclue":"RNA polymerase inhibitor","mergeMOA":"RNA polymerase inhibitor","t_gn_sym":"ABCB1; ALB; CYP2B6; CYP2C8; CYP2C9; CYP3A4; CYP3A5; CYP51A1; NR1I2; SLCO1A2; SLCO1B1; SLCO1B3; SLCO2B1","mergeTargets":"NR1I2; ABCB1; ALB; CYP2B6; CYP2C8; CYP2C9; CYP3A4; CYP3A5; CYP51A1; SLCO1A2; SLCO1B1; SLCO1B3; SLCO2B1","Ntar":13,"isLAD":true,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Arachidonic acid metabolism; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Developmental Biology; Disease; Disorders of transmembrane transporters; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Fatty acid metabolism; Fatty acids; Gene expression (Transcription); Generic Transcription Pathway; HDL remodeling; Heme biosynthesis; Heme degradation; Hemostasis; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Nervous system development; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RNA Polymerase II Transcription; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of cholesterol biosynthesis by SREBP (SREBF); Response to elevated platelet cytosolic Ca2+; SLC transporter disorders; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Scavenging of heme from plasma; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K28346421","pert_iname":"rifapentine","canonical_smiles":"CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c2c(O)c(C=NN4CCN(CC4)C4CCCC4)c(NC(=O)C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C","inchi_key":"WDZCUPBHRAEYDL-NAFQJNKLSA-N","target":"CYP2C8; CYP2C9; CYP3A4","MOA":"RNA polymerase inhibitor","is_touchstone":1,"pubchem_cid":"23581793","NameAliasMer":"rifapentine","MOAclue":"RNA polymerase inhibitor","mergeMOA":"RNA polymerase inhibitor","t_gn_sym":"CYP2C8; CYP3A4","mergeTargets":"CYP2C8; CYP2C9; CYP3A4","Ntar":3,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K55889443","pert_iname":"rifapentine","canonical_smiles":"CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c2c(O)c(C=NN4CCN(CC4)C4CCCC4)c(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C","inchi_key":"WDZCUPBHRAEYDL-NAFQJNKLSA-N","target":"CYP2C8; CYP2C9; CYP3A4","MOA":"RNA polymerase inhibitor","is_touchstone":1,"pubchem_cid":"23581793","NameAliasMer":"rifapentine","MOAclue":"RNA polymerase inhibitor","mergeMOA":"RNA polymerase inhibitor","t_gn_sym":"CYP2C8; CYP3A4","mergeTargets":"CYP2C8; CYP2C9; CYP3A4","Ntar":3,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K81601344","pert_iname":"rifapentine","canonical_smiles":"CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c4c(O)c(C=NN5CCN(CC5)C6CCCC6)c(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C)c(O)c4c(O)c3C","inchi_key":"WDZCUPBHRAEYDL-HJTBMZGUSA-N","target":"CYP2C8; CYP2C9; CYP3A4","MOA":"RNA polymerase inhibitor","is_touchstone":1,"pubchem_cid":"23581793","NameAliasMer":"rifapentine","MOAclue":"RNA polymerase inhibitor","mergeMOA":"RNA polymerase inhibitor","t_gn_sym":"CYP2C8; CYP3A4","mergeTargets":"CYP2C8; CYP2C9; CYP3A4","Ntar":3,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K22429181","pert_iname":"retinol","canonical_smiles":"CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=C/CO","inchi_key":"FPIPGXGPPPQFEQ-OVSJKPMPSA-N","target":"RXRA; RXRB; RXRG","MOA":"Retinoid receptor ligand","is_touchstone":1,"pubchem_cid":"9904001","chembl_id":"CHEMBL1454290","molregno":878174,"PubChem_ID":9904001,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"retinol","MOAclue":"Retinoid receptor ligand","mergeMOA":"Retinoid receptor ligand","t_gn_sym":"ALDH1A1; ALDH1A2; ALDH1A3; DHRS3; DHRS4; LRAT; NR2C2; RBP1; RBP3; RDH11; RDH12; RDH13; RDH14; RDH5; RDH8; RETSAT; RHO; RLBP1; RXRA; RXRB; RXRG","mergeTargets":"RXRA; RXRB; RXRG; ALDH1A1; ALDH1A2; ALDH1A3; DHRS3; DHRS4; LRAT; NR2C2; RBP1; RBP3; RDH11; RDH12; RDH13; RDH14; RDH5; RDH8; RETSAT; RHO; RLBP1","Ntar":21,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Activation of the phototransduction cascade; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Cargo trafficking to the periciliary membrane; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cilium Assembly; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; Disease; Diseases associated with visual transduction; Diseases of the neuronal system; Endogenous sterols; Ethanol oxidation; Fatty acid metabolism; Fructose catabolism; Fructose metabolism; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Inactivation, recovery and regulation of the phototransduction cascade; Metabolism; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Opsins; Organelle biogenesis and maintenance; PPARA activates gene expression; Peroxisomal protein import; Phase I - Functionalization of compounds; Post-translational protein modification; Protein localization; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RA biosynthesis pathway; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; Retinoid cycle disease events; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The canonical retinoid cycle in rods (twilight vision); The citric acid (TCA) cycle and respiratory electron transport; The phototransduction cascade; The retinoid cycle in cones (daylight vision); Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Visual phototransduction; VxPx cargo-targeting to cilium"}
{"pert_id":"BRD-K13927029","pert_iname":"retinol","canonical_smiles":"CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C","inchi_key":"FPIPGXGPPPQFEQ-HWCYFHEPSA-N","target":"RXRA; RXRB; RXRG","MOA":"Retinoid receptor ligand","is_touchstone":1,"pubchem_cid":"9904001","chembl_id":"CHEMBL1454290","molregno":878174,"PubChem_ID":9904001,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"retinol","MOAclue":"Retinoid receptor ligand","mergeMOA":"Retinoid receptor ligand","t_gn_sym":"ALDH1A1; ALDH1A2; ALDH1A3; DHRS3; DHRS4; LRAT; NR2C2; RBP1; RBP3; RDH11; RDH12; RDH13; RDH14; RDH5; RDH8; RETSAT; RHO; RLBP1; RXRA; RXRB; RXRG","mergeTargets":"RXRA; RXRB; RXRG; ALDH1A1; ALDH1A2; ALDH1A3; DHRS3; DHRS4; LRAT; NR2C2; RBP1; RBP3; RDH11; RDH12; RDH13; RDH14; RDH5; RDH8; RETSAT; RHO; RLBP1","Ntar":21,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Activation of the phototransduction cascade; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Cargo trafficking to the periciliary membrane; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cilium Assembly; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; Disease; Diseases associated with visual transduction; Diseases of the neuronal system; Endogenous sterols; Ethanol oxidation; Fatty acid metabolism; Fructose catabolism; Fructose metabolism; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Inactivation, recovery and regulation of the phototransduction cascade; Metabolism; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Opsins; Organelle biogenesis and maintenance; PPARA activates gene expression; Peroxisomal protein import; Phase I - Functionalization of compounds; Post-translational protein modification; Protein localization; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RA biosynthesis pathway; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; Retinoid cycle disease events; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The canonical retinoid cycle in rods (twilight vision); The citric acid (TCA) cycle and respiratory electron transport; The phototransduction cascade; The retinoid cycle in cones (daylight vision); Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Visual phototransduction; VxPx cargo-targeting to cilium"}
{"pert_id":"BRD-K71879491","pert_iname":"tretinoin","canonical_smiles":"CC(/C=C/C1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O","inchi_key":"SHGAZHPCJJPHSC-YCNIQYBTSA-N","target":"RARA; RARB; RARG; RORB","MOA":"Retinoid receptor ligand; Retinoid receptor agonist","is_touchstone":1,"pubchem_cid":"444795","chembl_id":"CHEMBL38","molregno":2208,"PubChem_ID":444795,"DrugBank_ID":"DB00755","pref_name":"TRETINOIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1971,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1970,"availability_type":1,"usan_stem":"-retin-","usan_stem_definition":"retinol derivatives","indication_class":"Keratolytic","withdrawn_flag":0,"mechanism_of_action":"Retinoic acid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"tretinoin","MOAclue":"Retinoid receptor agonist; Retinoid receptor ligand","mergeMOA":"Retinoid receptor ligand; Retinoid receptor agonist; Retinoic acid receptor agonist","t_gn_sym":"ALDH1A1; ALDH1A2; CYP26A1; CYP26B1; CYP26C1; GPRC5A; HPGDS; LCN1; NR0B1; NR2C2; OBP2A; PDK4; PPARD; RARA; RARB; RARG; RARRES1; RBP4; RORB; RORC; RXRA; RXRB; RXRG","mergeTargets":"RARA; RARB; RARG; RORB; ALDH1A1; ALDH1A2; CYP26A1; CYP26B1; CYP26C1; GPRC5A; HPGDS; LCN1; NR0B1; NR2C2; OBP2A; PDK4; PPARD; RARRES1; RBP4; RORC; RXRA; RXRB; RXRG","Ntar":23,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Defective CYP26B1 causes RHFCA; Defective CYP26C1 causes FFDD4; Developmental Biology; Disease; Diseases associated with visual transduction; Diseases of metabolism; Diseases of the neuronal system; Endogenous sterols; Ethanol oxidation; Fatty acid metabolism; Fructose catabolism; Fructose metabolism; Gene expression (Transcription); Generic Transcription Pathway; Glutathione conjugation; Heme signaling; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of RNA; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RA biosynthesis pathway; RNA Polymerase II Transcription; RORA activates gene expression; RUNX3 Regulates Immune Response and Cell Migration; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of pyruvate dehydrogenase (PDH) complex; Retinoid cycle disease events; Retinoid metabolism and transport; Retinoid metabolism disease events; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The canonical retinoid cycle in rods (twilight vision); The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX3; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transport of fatty acids; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Visual phototransduction; Vitamins"}
{"pert_id":"BRD-K06926592","pert_iname":"tretinoin","canonical_smiles":"CC(=CC=CC(=CC(=O)O)C)C=CC1=C(C)CCCC1(C)C","inchi_key":"SHGAZHPCJJPHSC-UHFFFAOYSA-N","target":"RARA; RARB; RARG; RORB","MOA":"Retinoid receptor ligand; Retinoid receptor agonist","is_touchstone":1,"pubchem_cid":"444795","chembl_id":"CHEMBL38","molregno":2208,"PubChem_ID":444795,"DrugBank_ID":"DB00755","pref_name":"TRETINOIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1971,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1970,"availability_type":1,"usan_stem":"-retin-","usan_stem_definition":"retinol derivatives","indication_class":"Keratolytic","withdrawn_flag":0,"mechanism_of_action":"Retinoic acid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"tretinoin","MOAclue":"Retinoid receptor agonist; Retinoid receptor ligand","mergeMOA":"Retinoid receptor ligand; Retinoid receptor agonist; Retinoic acid receptor agonist","t_gn_sym":"ALDH1A1; ALDH1A2; CYP26A1; CYP26B1; CYP26C1; GPRC5A; HPGDS; LCN1; NR0B1; NR2C2; OBP2A; PDK4; PPARD; RARA; RARB; RARG; RARRES1; RBP4; RORB; RORC; RXRA; RXRB; RXRG","mergeTargets":"RARA; RARB; RARG; RORB; ALDH1A1; ALDH1A2; CYP26A1; CYP26B1; CYP26C1; GPRC5A; HPGDS; LCN1; NR0B1; NR2C2; OBP2A; PDK4; PPARD; RARRES1; RBP4; RORC; RXRA; RXRB; RXRG","Ntar":23,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Defective CYP26B1 causes RHFCA; Defective CYP26C1 causes FFDD4; Developmental Biology; Disease; Diseases associated with visual transduction; Diseases of metabolism; Diseases of the neuronal system; Endogenous sterols; Ethanol oxidation; Fatty acid metabolism; Fructose catabolism; Fructose metabolism; Gene expression (Transcription); Generic Transcription Pathway; Glutathione conjugation; Heme signaling; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of RNA; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RA biosynthesis pathway; RNA Polymerase II Transcription; RORA activates gene expression; RUNX3 Regulates Immune Response and Cell Migration; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of pyruvate dehydrogenase (PDH) complex; Retinoid cycle disease events; Retinoid metabolism and transport; Retinoid metabolism disease events; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The canonical retinoid cycle in rods (twilight vision); The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX3; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transport of fatty acids; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Visual phototransduction; Vitamins"}
{"pert_id":"BRD-K64634304","pert_iname":"tretinoin","canonical_smiles":"CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C","inchi_key":"FPIPGXGPPPQFEQ-UHFFFAOYSA-N","target":"RARA; RARB; RARG; RORB","MOA":"Retinoid receptor ligand; Retinoid receptor agonist","is_touchstone":1,"pubchem_cid":"444795","chembl_id":"CHEMBL38","molregno":2208,"PubChem_ID":444795,"DrugBank_ID":"DB00755","pref_name":"TRETINOIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1971,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1970,"availability_type":1,"usan_stem":"-retin-","usan_stem_definition":"retinol derivatives","indication_class":"Keratolytic","withdrawn_flag":0,"mechanism_of_action":"Retinoic acid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"tretinoin","MOAclue":"Retinoid receptor agonist; Retinoid receptor ligand","mergeMOA":"Retinoid receptor ligand; Retinoid receptor agonist; Retinoic acid receptor agonist","t_gn_sym":"ALDH1A1; ALDH1A2; CYP26A1; CYP26B1; CYP26C1; GPRC5A; HPGDS; LCN1; NR0B1; NR2C2; OBP2A; PDK4; PPARD; RARA; RARB; RARG; RARRES1; RBP4; RORB; RORC; RXRA; RXRB; RXRG","mergeTargets":"RARA; RARB; RARG; RORB; ALDH1A1; ALDH1A2; CYP26A1; CYP26B1; CYP26C1; GPRC5A; HPGDS; LCN1; NR0B1; NR2C2; OBP2A; PDK4; PPARD; RARRES1; RBP4; RORC; RXRA; RXRB; RXRG","Ntar":23,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Defective CYP26B1 causes RHFCA; Defective CYP26C1 causes FFDD4; Developmental Biology; Disease; Diseases associated with visual transduction; Diseases of metabolism; Diseases of the neuronal system; Endogenous sterols; Ethanol oxidation; Fatty acid metabolism; Fructose catabolism; Fructose metabolism; Gene expression (Transcription); Generic Transcription Pathway; Glutathione conjugation; Heme signaling; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of RNA; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RA biosynthesis pathway; RNA Polymerase II Transcription; RORA activates gene expression; RUNX3 Regulates Immune Response and Cell Migration; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of pyruvate dehydrogenase (PDH) complex; Retinoid cycle disease events; Retinoid metabolism and transport; Retinoid metabolism disease events; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The canonical retinoid cycle in rods (twilight vision); The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX3; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transport of fatty acids; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Visual phototransduction; Vitamins"}
{"pert_id":"BRD-K63954456","pert_iname":"BRD-K63954456","canonical_smiles":"COc1cc(cc(Br)c1OCC(=O)O)c2nc3ccccc3s2","inchi_key":"VKGGBLHFFRIHKZ-UHFFFAOYSA-N","target":"MIF","MOA":"TNF production inhibitor","is_touchstone":0,"pubchem_cid":"2202512","chembl_id":"CHEMBL3261381","molregno":1746339,"PubChem_ID":2202512,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K63954456","mergeMOA":"TNF production inhibitor","mergeTargets":"MIF","Ntar":1,"isLAD":false,"Target_pathway":"Cell surface interactions at the vascular wall; Cytokine Signaling in Immune system; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Hemostasis; Immune System; Innate Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Neutrophil degranulation; Signaling by Interleukins"}
{"pert_id":"BRD-A93255169","pert_iname":"thalidomide","canonical_smiles":"O=C1N(C2CCC(=O)NC2=O)C(=O)c2ccccc12","inchi_key":"UEJJHQNACJXSKW-UHFFFAOYSA-N","target":"CRBN; TNF","MOA":"TNF production inhibitor","is_touchstone":1,"pubchem_cid":"5426","chembl_id":"CHEMBL468","molregno":5028,"PubChem_ID":5426,"DrugBank_ID":"DB01041","pref_name":"THALIDOMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1998,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1961,"availability_type":1,"usan_stem":"-domide","usan_stem_definition":"thalidomide derivatives","indication_class":"Sedative-Hypnotic","withdrawn_flag":0,"mechanism_of_action":"CRL4(CRBN) E3 ubiquitin ligase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"thalidomide","MOAclue":"TNF production inhibitor","mergeMOA":"TNF production inhibitor; CRL4(CRBN) E3 ubiquitin ligase inhibitor","t_gn_sym":"CRBN; CYP1A2; CYP2B6; CYP3A5; DDB1; FGF2; FGFR2; IL10; NFKB1; ORM1; ORM2; TNF; VEGFA","mergeTargets":"CRBN; TNF; CYP1A2; CYP2B6; CYP3A5; DDB1; FGF2; FGFR2; IL10; NFKB1; ORM1; ORM2; VEGFA","Ntar":13,"isLAD":false,"Target_pathway":"Activated point mutants of FGFR2; Activation of NF-kappaB in B cells; Adaptive Immune System; Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; CYP2E1 reactions; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; DNA Damage Bypass; DNA Damage Recognition in GG-NER; DNA Repair; Death Receptor Signalling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; Dual Incision in GG-NER; Dual incision in TC-NER; Extracellular matrix organization; FCERI mediated NF-kB activation; FCGR3A-mediated IL10 synthesis; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3c ligand binding and activation; FGFR4 ligand binding and activation; FGFRL1 modulation of FGFR1 signaling; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; Fatty acid metabolism; Fatty acids; Fc epsilon receptor (FCERI) signaling; Formation of Incision Complex in GG-NER; Formation of TC-NER Pre-Incision Complex; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HCMV Early Events; HCMV Infection; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Insulin receptor signalling cascade; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Methylation; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Neddylation; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Nucleotide Excision Repair; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKMTs methylate histone lysines; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipase C-mediated cascade; FGFR4; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Potential therapeutics for SARS; Purinergic signaling in leishmaniasis infection; RAF/MAP kinase cascade; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Recognition of DNA damage by PCNA-containing replication complex; Regulated proteolysis of p75NTR; Regulation of TNFR1 signaling; Regulation of gene expression by Hypoxia-inducible Factor; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 amplification mutants; Signaling by FGFR2 fusions; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by the B Cell Receptor (BCR); Syndecan interactions; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by VENTX; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of pluripotent stem cells; Transcriptional regulation of white adipocyte differentiation; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Xenobiotics; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K23728141","pert_iname":"tafamidis-meglumine","canonical_smiles":"OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1","inchi_key":"TXEIIPDJKFWEEC-UHFFFAOYSA-N","target":"TTR","MOA":"Transthyretin stabilizer; Transthyretin amyloid inhibitor","NameAliasMer":"tafamidis-meglumine","mergeMOA":"Transthyretin stabilizer; Transthyretin amyloid inhibitor","mergeTargets":"TTR","Ntar":1,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Disease; Diseases associated with visual transduction; Diseases of the neuronal system; Extracellular matrix organization; Immune System; Innate Immune System; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of proteins; Metabolism of vitamins and cofactors; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Retinoid cycle disease events; Retinoid metabolism and transport; Sensory Perception; The canonical retinoid cycle in rods (twilight vision); Visual phototransduction"}
{"pert_id":"BRD-K60762818","pert_iname":"desipramine","canonical_smiles":"CNCCCN1c2ccccc2CCc2ccccc12","inchi_key":"HCYAFALTSJYZDH-UHFFFAOYSA-N","target":"SLC6A2; SLC6A4","MOA":"Tricyclic antidepressant","is_touchstone":1,"pubchem_cid":"2995","chembl_id":"CHEMBL72","molregno":6243,"PubChem_ID":2995,"DrugBank_ID":"DB01151","pref_name":"DESIPRAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1964,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"usan_stem":"-pramine","usan_stem_definition":"antidepressants (imipramine type)","indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"desipramine","MOAclue":"Tricyclic antidepressant","mergeMOA":"Tricyclic antidepressant","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; CHRM1; CHRM4; CHRM5; HRH1; SLC22A3; SLC6A2; SLC6A4; SMPD1; TH","mergeTargets":"SLC6A2; SLC6A4; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; CHRM1; CHRM4; CHRM5; HRH1; SLC22A3; SMPD1; TH","Ntar":16,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Abacavir transmembrane transport; Abacavir transport and metabolism; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Catecholamine biosynthesis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Defective SLC6A2 causes orthostatic intolerance (OI); Deubiquitination; Disease; Disorders of transmembrane transporters; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycosphingolipid metabolism; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of proteins; Muscarinic acetylcholine receptors; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Organic cation transport; Organic cation/anion/zwitterion transport; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by GPCR; Sphingolipid metabolism; Surfactant metabolism; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K54759182","pert_iname":"dosulepin","canonical_smiles":"CN(C)CCC=C1/c2ccccc2CSc2ccccc12","inchi_key":"PHTUQLWOUWZIMZ-GZTJUZNOSA-N","target":"SLC6A2; SLC6A4","MOA":"Tricyclic antidepressant; Serotonin reuptake inhibitor; Norepinephrine reuptake inhibitor","is_touchstone":1,"pubchem_cid":"5284550","chembl_id":"CHEMBL1492500","molregno":916384,"PubChem_ID":5284550,"DrugBank_ID":"DB09167","pref_name":"DOTHIEPIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":-1,"usan_stem":"-pin","usan_stem_definition":"tricyclic compounds","indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"dosulepin","MOAclue":"Norepinephrine reuptake inhibitor; Tricyclic antidepressant; Serotonin reuptake inhibitor","mergeMOA":"Tricyclic antidepressant; Serotonin reuptake inhibitor; Norepinephrine reuptake inhibitor","t_gn_sym":"ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; HRH1; SLC6A2; SLC6A4","mergeTargets":"SLC6A2; SLC6A4; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; HRH1","Ntar":10,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Integration of energy metabolism; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by GPCR; Surfactant metabolism; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K03319035","pert_iname":"maprotiline","canonical_smiles":"CNCCC[C@]1(CC[C@H]2c3ccccc31)c4ccccc24","inchi_key":"QSLMDECMDJKHMQ-GSXCWMCISA-N","target":"SLC6A2","MOA":"Tricyclic antidepressant; Norepinephrine reputake inhibitor","is_touchstone":1,"pubchem_cid":"4011","chembl_id":"CHEMBL21731","molregno":27713,"PubChem_ID":4011,"DrugBank_ID":"DB00934","pref_name":"MAPROTILINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1980,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1971,"availability_type":1,"indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"maprotiline","MOAclue":"Norepinephrine reuptake inhibitor; Tricyclic antidepressant","mergeMOA":"Tricyclic antidepressant; Norepinephrine reputake inhibitor; Norepinephrine reuptake inhibitor","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; HRH1; HTR7; SLC6A2","mergeTargets":"SLC6A2; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; HRH1; HTR7","Ntar":11,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Na+/Cl- dependent neurotransmitter transporters; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K25433859","pert_iname":"maprotiline","canonical_smiles":"CNCCCC12CCC(c3ccccc13)c1ccccc21","inchi_key":"QSLMDECMDJKHMQ-UHFFFAOYSA-N","target":"SLC6A2","MOA":"Tricyclic antidepressant; Norepinephrine reputake inhibitor","is_touchstone":1,"pubchem_cid":"4011","chembl_id":"CHEMBL21731","molregno":27713,"PubChem_ID":4011,"DrugBank_ID":"DB00934","pref_name":"MAPROTILINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1980,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1971,"availability_type":1,"indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"maprotiline","MOAclue":"Norepinephrine reuptake inhibitor; Tricyclic antidepressant","mergeMOA":"Tricyclic antidepressant; Norepinephrine reputake inhibitor; Norepinephrine reuptake inhibitor","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; HRH1; HTR7; SLC6A2","mergeTargets":"SLC6A2; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; HRH1; HTR7","Ntar":11,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Na+/Cl- dependent neurotransmitter transporters; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K91263825","pert_iname":"nortriptyline","canonical_smiles":"CNCCC=C1c2ccccc2CCc2ccccc12","inchi_key":"PHVGLTMQBUFIQQ-UHFFFAOYSA-N","target":"KCNJ10; SLC6A2; SLC6A4","MOA":"Tricyclic antidepressant","is_touchstone":1,"pubchem_cid":"441358","NameAliasMer":"nortriptyline","MOAclue":"Tricyclic antidepressant","mergeMOA":"Tricyclic antidepressant","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; CHRM1; CHRM4; CHRM5; HRH1; HTR6; KCNJ10; PGRMC1; PIK3CD; SIGMAR1; SLC6A2; SLC6A4","mergeTargets":"KCNJ10; SLC6A2; SLC6A4; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; CHRM1; CHRM4; CHRM5; HRH1; HTR6; PGRMC1; PIK3CD; SIGMAR1","Ntar":19,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Adaptive Immune System; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Defective SLC6A2 causes orthostatic intolerance (OI); Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Immune System; Infectious disease; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Innate Immune System; Integration of energy metabolism; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Inwardly rectifying K+ channels; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscarinic acetylcholine receptors; Na+/Cl- dependent neurotransmitter transporters; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; PI Metabolism; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Potassium Channels; Potassium transport channels; Potential therapeutics for SARS; RET signaling; Regulation of insulin secretion; Regulation of signaling by CBL; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by Erythropoietin; Signaling by GPCR; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); Surfactant metabolism; Synthesis of PIPs at the plasma membrane; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K42098891","pert_iname":"protriptyline","canonical_smiles":"CNCCCC1c2ccccc2C=Cc2ccccc12","inchi_key":"BWPIARFWQZKAIA-UHFFFAOYSA-N","target":"SLC6A2; SLC6A4","MOA":"Tricyclic antidepressant","is_touchstone":1,"pubchem_cid":"4976","chembl_id":"CHEMBL668","molregno":28112,"PubChem_ID":4976,"DrugBank_ID":"DB00344","pref_name":"PROTRIPTYLINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1967,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"usan_stem":"-triptyline","usan_stem_definition":"antidepressants (dibenzo[a,d]cycloheptane derivatives)","indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"protriptyline","MOAclue":"Tricyclic antidepressant","mergeMOA":"Tricyclic antidepressant","t_gn_sym":"SLC6A2; SLC6A4","mergeTargets":"SLC6A2; SLC6A4","Ntar":2,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A19195498","pert_iname":"trimipramine","canonical_smiles":"CC(CN(C)C)CN1c2ccccc2CCc2ccccc12","inchi_key":"ZSCDBOWYZJWBIY-UHFFFAOYSA-N","target":"SLC6A2; SLC6A3; SLC6A4","MOA":"Tricyclic antidepressant; Norepinephrine reputake inhibitor","is_touchstone":1,"pubchem_cid":"5584","chembl_id":"CHEMBL644","molregno":27385,"PubChem_ID":5584,"DrugBank_ID":"DB00726","pref_name":"TRIMIPRAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1979,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"availability_type":1,"usan_stem":"-pramine","usan_stem_definition":"antidepressants (imipramine type)","indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"trimipramine","MOAclue":"Norepinephrine reuptake inhibitor; Tricyclic antidepressant","mergeMOA":"Tricyclic antidepressant; Norepinephrine reputake inhibitor; Norepinephrine reuptake inhibitor","t_gn_sym":"ADRA1A; ADRA1B; ADRA2B; ADRB1; ADRB2; ADRB3; CHRM1; CHRM4; CHRM5; DRD1; HRH1; HTR1D; HTR3A; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"SLC6A2; SLC6A3; SLC6A4; ADRA1A; ADRA1B; ADRA2B; ADRB1; ADRB2; ADRB3; CHRM1; CHRM4; CHRM5; DRD1; HRH1; HTR1D; HTR3A","Ntar":16,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Deubiquitination; Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Muscarinic acetylcholine receptors; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A68650781","pert_iname":"epitiostanol","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4CC5SC5C[C@]34C)[C@@H]1CC[C@@H]2O","inchi_key":"OBMLHUPNRURLOK-VMLGWULXSA-N","target":"AR","MOA":"Androgen receptor agonist","is_touchstone":0,"pubchem_cid":"73707456","NameAliasMer":"epitiostanol","mergeMOA":"Androgen receptor agonist","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K02314383","pert_iname":"epitiostanol","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H]5S[C@@H]5C[C@]34C)[C@@H]1CC[C@@H]2O","inchi_key":"OBMLHUPNRURLOK-XGRAFVIBSA-N","target":"AR","MOA":"Androgen receptor agonist","is_touchstone":0,"pubchem_cid":"73707456","NameAliasMer":"epitiostanol","mergeMOA":"Androgen receptor agonist","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K43149758","pert_iname":"myricetin","canonical_smiles":"Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O","inchi_key":"IKMDFBPHZNJCSN-UHFFFAOYSA-N","target":"PIK3CG","MOA":"Androgen receptor agonist; Cytochrome P450 inhibitor","is_touchstone":1,"pubchem_cid":"5281672","chembl_id":"CHEMBL164","molregno":102920,"PubChem_ID":5281672,"DrugBank_ID":"DB02375","pref_name":"MYRICETIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"myricetin","MOAclue":"Androgen receptor agonist; Cytochrome P450 inhibitor","mergeMOA":"Androgen receptor agonist; Cytochrome P450 inhibitor","t_gn_sym":"AMY2A; AR; CYP3A4; PIK3CG","mergeTargets":"PIK3CG; AMY2A; AR; CYP3A4","Ntar":4,"isLAD":true,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Deubiquitination; Digestion; Digestion and absorption; Digestion of dietary carbohydrate; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PI Metabolism; Phase I - Functionalization of compounds; Phospholipid metabolism; Platelet activation, signaling and aggregation; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Erythropoietin; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of PIPs at the plasma membrane; Transcriptional regulation by RUNX2; Ub-specific processing proteases; Xenobiotics"}
{"pert_id":"BRD-K43544024","pert_iname":"oxandrolone","canonical_smiles":"C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@@H]3CC[C@]12C","inchi_key":"QSLJIVKCVHQPLV-FXZUXNBISA-N","target":"AR","MOA":"Androgen receptor agonist","is_touchstone":0,"pubchem_cid":"73707489","NameAliasMer":"oxandrolone","mergeMOA":"Androgen receptor agonist","t_gn_sym":"AR","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K92467929","pert_iname":"oxandrolone","canonical_smiles":"C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"QSLJIVKCVHQPLV-PEMPUTJUSA-N","target":"AR","MOA":"Androgen receptor agonist","is_touchstone":0,"pubchem_cid":"73707489","NameAliasMer":"oxandrolone","mergeMOA":"Androgen receptor agonist","t_gn_sym":"AR","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-A23637604","pert_iname":"oxymetholone","canonical_smiles":"C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(C[C@]4(C)[C@H]3CC[C@]12C)C=O","inchi_key":"DLZUBMGMHUNDLF-CVSXEEBHSA-N","target":"AR","MOA":"Androgen receptor agonist","is_touchstone":1,"pubchem_cid":"3032303","NameAliasMer":"oxymetholone","MOAclue":"Androgen receptor agonist","mergeMOA":"Androgen receptor agonist","t_gn_sym":"AR; NPPB","mergeTargets":"AR; NPPB","Ntar":2,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-A93291428","pert_iname":"oxymetholone","canonical_smiles":"CC1(O)CCC2C3CCC4CC(=O)C(CC4(C)C3CCC12C)C=O","inchi_key":"DLZUBMGMHUNDLF-UHFFFAOYSA-N","target":"AR","MOA":"Androgen receptor agonist","is_touchstone":1,"pubchem_cid":"3032303","NameAliasMer":"oxymetholone","MOAclue":"Androgen receptor agonist","mergeMOA":"Androgen receptor agonist","t_gn_sym":"AR; NPPB","mergeTargets":"AR; NPPB","Ntar":2,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K89657519","pert_iname":"testosterone-enanthate","canonical_smiles":"CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"VOCBWIIFXDYGNZ-IXKNJLPQSA-N","target":"AR","MOA":"Androgen receptor agonist","NameAliasMer":"testosterone-enanthate","mergeMOA":"Androgen receptor agonist","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-A48720949","pert_iname":"testosterone-propionate","canonical_smiles":"CCC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C","inchi_key":"PDMMFKSKQVNJMI-PPRDLICTSA-N","target":"AR","MOA":"Androgen receptor agonist","is_touchstone":1,"pubchem_cid":"5701990","NameAliasMer":"testosterone-propionate","mergeMOA":"Androgen receptor agonist","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-A82522119","pert_iname":"tibolone","canonical_smiles":"C[C@@H]1CC2=C(CCC(=O)C2)[C@H]2CC[C@@]3(C)[C@H](CC[C@@]3(O)C#C)C12","inchi_key":"WZDGZWOAQTVYBX-MLWZVTOESA-N","target":"ESR1; AR; PGR","MOA":"Androgen receptor agonist; Estrogen receptor agonist; Progesterone receptor agonist","is_touchstone":1,"pubchem_cid":"444008","chembl_id":"CHEMBL2103774","molregno":1376044,"PubChem_ID":444008,"DrugBank_ID":"DB09070","pref_name":"TIBOLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1969,"availability_type":-1,"usan_stem":"-bol-; -olone","usan_stem_definition":"anabolic steroids; steroids (not prednisolone derivatives)","indication_class":"Menopausal Symptoms Suppressant","withdrawn_flag":0,"NameAliasMer":"tibolone","MOAclue":"Androgen receptor agonist; Estrogen receptor agonist; Progesterone receptor agonist","mergeMOA":"Androgen receptor agonist; Estrogen receptor agonist; Progesterone receptor agonist","t_gn_sym":"APOA1; AR; BGLAP; ESR1; PGR; SHBG; STS","mergeTargets":"ESR1; AR; PGR; APOA1; BGLAP; SHBG; STS","Ntar":7,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Amyloid fiber formation; Binding and Uptake of Ligands by Scavenger Receptors; Cellular responses to stimuli; Cellular responses to stress; Chylomicron assembly; Chylomicron remodeling; Constitutive Signaling by Aberrant PI3K in Cancer; Defective ABCA1 causes TGD; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Glycosphingolipid metabolism; HDL assembly; HDL clearance; HDL remodeling; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme signaling; Hemostasis; Intracellular signaling by second messengers; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of RUNX2 expression and activity; Regulation of lipid metabolism by PPARalpha; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging of heme from plasma; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Sphingolipid metabolism; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The activation of arylsulfatases; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-K10467831","pert_iname":"tibolone","canonical_smiles":"C[C@@H]1CC2=C(CCC(=O)C2)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@H]13","inchi_key":"WZDGZWOAQTVYBX-XOINTXKNSA-N","target":"ESR1; AR; PGR","MOA":"Androgen receptor agonist; Estrogen receptor agonist; Progesterone receptor agonist","is_touchstone":1,"pubchem_cid":"444008","chembl_id":"CHEMBL2103774","molregno":1376044,"PubChem_ID":444008,"DrugBank_ID":"DB09070","pref_name":"TIBOLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1969,"availability_type":-1,"usan_stem":"-bol-; -olone","usan_stem_definition":"anabolic steroids; steroids (not prednisolone derivatives)","indication_class":"Menopausal Symptoms Suppressant","withdrawn_flag":0,"NameAliasMer":"tibolone","MOAclue":"Androgen receptor agonist; Estrogen receptor agonist; Progesterone receptor agonist","mergeMOA":"Androgen receptor agonist; Estrogen receptor agonist; Progesterone receptor agonist","t_gn_sym":"APOA1; AR; BGLAP; ESR1; PGR; SHBG; STS","mergeTargets":"ESR1; AR; PGR; APOA1; BGLAP; SHBG; STS","Ntar":7,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Amyloid fiber formation; Binding and Uptake of Ligands by Scavenger Receptors; Cellular responses to stimuli; Cellular responses to stress; Chylomicron assembly; Chylomicron remodeling; Constitutive Signaling by Aberrant PI3K in Cancer; Defective ABCA1 causes TGD; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Glycosphingolipid metabolism; HDL assembly; HDL clearance; HDL remodeling; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme signaling; Hemostasis; Intracellular signaling by second messengers; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of RUNX2 expression and activity; Regulation of lipid metabolism by PPARalpha; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging of heme from plasma; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Sphingolipid metabolism; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The activation of arylsulfatases; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-K75527158","pert_iname":"alendronic-acid","canonical_smiles":"NCCCC(O)(P(O)(O)=O)P(O)(O)=O","inchi_key":"OGSPWJRAVKPPFI-UHFFFAOYSA-N","target":"FDPS; PTPRS","MOA":"Bone resorption inhibitor","is_touchstone":0,"pubchem_cid":"2088","NameAliasMer":"alendronic-acid","mergeMOA":"Bone resorption inhibitor","mergeTargets":"FDPS; PTPRS","Ntar":2,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Cholesterol biosynthesis; ECM proteoglycans; Extracellular matrix organization; Metabolism; Metabolism of lipids; Metabolism of steroids; Neuronal System; Protein-protein interactions at synapses; Receptor-type tyrosine-protein phosphatases; Regulation of cholesterol biosynthesis by SREBP (SREBF); Signal Transduction; Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules"}
{"pert_id":"BRD-K72542090","pert_iname":"clodronic-acid","canonical_smiles":"OP(O)(=O)C(Cl)(Cl)P(O)(O)=O","inchi_key":"ACSIXWWBWUQEHA-UHFFFAOYSA-N","target":"SLC25A4","MOA":"Bone resorption inhibitor","is_touchstone":0,"pubchem_cid":"25419","NameAliasMer":"clodronic-acid","mergeMOA":"Bone resorption inhibitor","mergeTargets":"SLC25A4","Ntar":1,"isLAD":false,"Target_pathway":"Disease; HIV Infection; Host Interactions of HIV factors; Infectious disease; Interactions of Vpr with host cellular proteins; Mitochondrial protein import; Protein localization; SLC-mediated transmembrane transport; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vpr-mediated induction of apoptosis by mitochondrial outer membrane permeabilization"}
{"pert_id":"BRD-K37949327","pert_iname":"etidronic-acid","canonical_smiles":"CC(O)(P(O)(O)=O)P(O)(O)=O","inchi_key":"DBVJJBKOTRCVKF-UHFFFAOYSA-N","target":"PTPRS","MOA":"Bone resorption inhibitor","is_touchstone":0,"pubchem_cid":"3305","chembl_id":"CHEMBL871","molregno":70675,"PubChem_ID":3305,"DrugBank_ID":"DB01077","pref_name":"ETIDRONIC ACID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1977,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1970,"availability_type":1,"usan_stem":"-dronate","usan_stem_definition":"calcium metabolism regulators","indication_class":"Bone Resorption Inhibitor,Regulator (calcium)","withdrawn_flag":0,"NameAliasMer":"etidronic-acid","mergeMOA":"Bone resorption inhibitor","mergeTargets":"PTPRS","Ntar":1,"isLAD":false,"Target_pathway":"ECM proteoglycans; Extracellular matrix organization; Neuronal System; Protein-protein interactions at synapses; Receptor-type tyrosine-protein phosphatases; Signal Transduction; Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules"}
{"pert_id":"BRD-K58513245","pert_iname":"pamidronate","canonical_smiles":"NCCC(O)(P(O)(O)=O)P(O)(O)=O","inchi_key":"WRUUGTRCQOWXEG-UHFFFAOYSA-N","target":"FDPS","MOA":"Bone resorption inhibitor","NameAliasMer":"pamidronate","mergeMOA":"Bone resorption inhibitor","t_gn_sym":"FDPS","mergeTargets":"FDPS","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Cholesterol biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroids; Regulation of cholesterol biosynthesis by SREBP (SREBF)"}
{"pert_id":"BRD-A05457250","pert_iname":"BAY-K8644","canonical_smiles":"COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1C(F)(F)F)[N+]([O-])=O","inchi_key":"ZFLWDHHVRRZMEI-UHFFFAOYSA-N","target":"CACNA1C","MOA":"Calcium channel activator; L-type calcium channel activator","is_touchstone":0,"pubchem_cid":"2303","chembl_id":"CHEMBL1082832","molregno":631397,"PubChem_ID":2303,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BAY-K8644","MOAclue":"Calcium channel activator; L-type calcium channel activator","mergeMOA":"Calcium channel activator; L-type calcium channel activator","t_gn_sym":"CACNA1C","mergeTargets":"CACNA1C","Ntar":1,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Regulation of insulin secretion"}
{"pert_id":"BRD-K73838513","pert_iname":"cinacalcet","canonical_smiles":"C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12","inchi_key":"VDHAWDNDOKGFTD-MRXNPFEDSA-N","target":"CASR","MOA":"Calcium channel activator","is_touchstone":1,"pubchem_cid":"156418","NameAliasMer":"cinacalcet","MOAclue":"Calcium channel activator","mergeMOA":"Calcium channel activator","t_gn_sym":"CASR","mergeTargets":"CASR","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K78959463","pert_iname":"FPL-64176","canonical_smiles":"COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1","inchi_key":"MDMWHKZANMNXTF-UHFFFAOYSA-N","target":"CACNA1C","MOA":"Calcium channel activator","is_touchstone":1,"pubchem_cid":"3423","chembl_id":"CHEMBL93655","molregno":149982,"PubChem_ID":3423,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"FPL-64176","MOAclue":"Calcium channel activator","mergeMOA":"Calcium channel activator","t_gn_sym":"CACNA1C; CACNA1S","mergeTargets":"CACNA1C; CACNA1S","Ntar":2,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Regulation of insulin secretion"}
{"pert_id":"BRD-K54210043","pert_iname":"NS-1619","canonical_smiles":"Oc1ccc(cc1n2c(=O)[nH]c3cc(ccc23)C(F)(F)F)C(F)(F)F","inchi_key":"YLFMCMWKHSDUCT-UHFFFAOYSA-N","target":"KCNMA1","MOA":"Calcium channel activator","is_touchstone":1,"pubchem_cid":"4552","chembl_id":"CHEMBL384903","molregno":369183,"PubChem_ID":4552,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NS-1619","MOAclue":"Calcium channel activator","mergeMOA":"Calcium channel activator","t_gn_sym":"KCNMA1; KCNT1; KCNT2; KCNU1","mergeTargets":"KCNMA1; KCNT1; KCNT2; KCNU1","Ntar":4,"isLAD":false,"Target_pathway":"Acetylcholine inhibits contraction of outer hair cells; Ca2+ activated K+ channels; Fertilization; Hemostasis; Neuronal System; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; Potassium Channels; Reproduction; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Sperm Motility And Taxes; cGMP effects"}
{"pert_id":"BRD-K71799949","pert_iname":"carbamazepine","canonical_smiles":"NC(=O)N1c2ccccc2C=Cc2ccccc12","inchi_key":"FFGPTBGBLSHEPO-UHFFFAOYSA-N","target":"SCN1A; SCN3A; SCN5A","MOA":"Carboxamide antiepileptic","is_touchstone":1,"pubchem_cid":"2554","chembl_id":"CHEMBL108","molregno":15086,"PubChem_ID":2554,"DrugBank_ID":"DB00564","pref_name":"CARBAMAZEPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1968,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1965,"availability_type":1,"usan_stem":"-pine","usan_stem_definition":"tricyclic compounds","indication_class":"Analgesic; Anticonvulsant","withdrawn_flag":0,"mechanism_of_action":"Sodium channel alpha subunit blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"carbamazepine","MOAclue":"Carboxamide antiepileptic","mergeMOA":"Carboxamide antiepileptic; Sodium channel alpha subunit blocker","t_gn_sym":"ABCB1; CHRNA4; CHRNB2; CYP1A2; CYP2B6; CYP3A4; EPHX1; HDAC3; IMPA1; NR1I2; SCN10A; SCN11A; SCN1A; SCN3A; SCN4A; SCN5A; SCN7A; SCN8A; SHBG","mergeTargets":"SCN1A; SCN3A; SCN5A; ABCB1; CHRNA4; CHRNB2; CYP1A2; CYP2B6; CYP3A4; EPHX1; HDAC3; IMPA1; NR1I2; SCN10A; SCN11A; SCN4A; SCN7A; SCN8A; SHBG","Ntar":19,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Acetylcholine binding and downstream events; Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Association of TriC/CCT with target proteins during biosynthesis; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Death Receptor Signalling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Fatty acid metabolism; Fatty acids; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; Heme signaling; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Infectious disease; Inositol phosphate metabolism; Interaction between L1 and Ankyrins; Intracellular signaling by second messengers; L1CAM interactions; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; Metabolism; Metabolism of lipids; Metabolism of proteins; Methylation; Mitochondrial biogenesis; Muscle contraction; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Notch-HLH transcription pathway; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Protein folding; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ALK; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of IP2, IP, and Ins in the cytosol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX2; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of small molecules; Xenobiotics; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K32610195","pert_iname":"androstenedione","canonical_smiles":"C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CCC1=O","inchi_key":"AEMFNILZOJDQLW-QAGGRKNESA-N","target":"HSD3B1; HSD17B1; AKR1C3","MOA":"Cytochrome P450 inhibitor","is_touchstone":1,"pubchem_cid":"6128","chembl_id":"CHEMBL274826","molregno":5285,"PubChem_ID":6128,"DrugBank_ID":"DB01536","pref_name":"ANDROSTENEDIONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"androstenedione","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor","t_gn_sym":"AKR1C3; HSD17B1; HSD3B1","mergeTargets":"HSD3B1; HSD17B1; AKR1C3","Ntar":3,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Arachidonic acid metabolism; Bile acid and bile salt metabolism; Estrogen biosynthesis; Fatty acid metabolism; Glucocorticoid biosynthesis; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Mineralocorticoid biosynthesis; RA biosynthesis pathway; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The canonical retinoid cycle in rods (twilight vision); Visual phototransduction"}
{"pert_id":"BRD-K73881242","pert_iname":"arbidol","canonical_smiles":"CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12","inchi_key":"KCFYEAOKVJSACF-UHFFFAOYSA-N","target":"CYP3A4","MOA":"Cytochrome P450 inhibitor","NameAliasMer":"arbidol","mergeMOA":"Cytochrome P450 inhibitor","mergeTargets":"CYP3A4","Ntar":1,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytochrome P450 - arranged by substrate type; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Xenobiotics"}
{"pert_id":"BRD-K76211160","pert_iname":"BRD-K76211160","canonical_smiles":"Fc1ccc(cc1)C(=O)Nc2cccnc2","inchi_key":"AILCVPMYLXWTCO-UHFFFAOYSA-N","target":"CYP11B2","MOA":"Cytochrome P450 inhibitor","is_touchstone":0,"pubchem_cid":"1118253","chembl_id":"CHEMBL1645407","molregno":1060512,"PubChem_ID":1118253,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K76211160","mergeMOA":"Cytochrome P450 inhibitor","mergeTargets":"CYP11B2","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP11B2 causes CMO-1 deficiency; Disease; Diseases of metabolism; Endogenous sterols; Glucocorticoid biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K51040301","pert_iname":"cobicistat","canonical_smiles":"CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1","inchi_key":"ZCIGNRJZKPOIKD-CQXVEOKZSA-N","target":"CYP3A4","MOA":"Cytochrome P450 inhibitor","NameAliasMer":"cobicistat","mergeMOA":"Cytochrome P450 inhibitor","mergeTargets":"CYP3A4","Ntar":1,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytochrome P450 - arranged by substrate type; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Xenobiotics"}
{"pert_id":"BRD-K19761926","pert_iname":"eplerenone","canonical_smiles":"COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]22CCC(=O)O2)[C@H]13","inchi_key":"JUKPWJGBANNWMW-VWBFHTRKSA-N","target":"NR3C2","MOA":"Cytochrome P450 inhibitor","is_touchstone":1,"pubchem_cid":"21865526","NameAliasMer":"eplerenone","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor","t_gn_sym":"CYP3A5; NR3C2","mergeTargets":"NR3C2; CYP3A5","Ntar":2,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism; Metabolism of proteins; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Xenobiotics"}
{"pert_id":"BRD-A39969961","pert_iname":"eplerenone","canonical_smiles":"COC(=O)C1CC2=CC(=O)CCC2(C)C34OC4CC5(C)C(CCC65CCC(=O)O6)C13","inchi_key":"JUKPWJGBANNWMW-UHFFFAOYSA-N","target":"NR3C2","MOA":"Cytochrome P450 inhibitor","is_touchstone":1,"pubchem_cid":"21865526","NameAliasMer":"eplerenone","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor","t_gn_sym":"CYP3A5; NR3C2","mergeTargets":"NR3C2; CYP3A5","Ntar":2,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism; Metabolism of proteins; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Xenobiotics"}
{"pert_id":"BRD-A35033682","pert_iname":"eriodictyol","canonical_smiles":"Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3","inchi_key":"SBHXYTNGIZCORC-UHFFFAOYSA-N","target":"NFE2L2","MOA":"Cytochrome P450 inhibitor","is_touchstone":1,"pubchem_cid":"11095","chembl_id":"CHEMBL307893","molregno":115459,"PubChem_ID":11095,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"eriodictyol","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor","t_gn_sym":"CYP1B1; NFE2L2","mergeTargets":"NFE2L2; CYP1B1","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective CYP1B1 causes Glaucoma; Disease; Diseases of metabolism; Endogenous sterols; Fatty acid metabolism; Heme signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; ROS sensing by NFE2L2; Regulation of HMOX1 expression and activity; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)"}
{"pert_id":"BRD-K49577446","pert_iname":"flunisolide","canonical_smiles":"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","inchi_key":"XSFJVAJPIHIPKU-QYOXGAPUSA-N","target":"NR3C1","MOA":"Cytochrome P450 inhibitor","is_touchstone":1,"pubchem_cid":"5702174","chembl_id":"CHEMBL1322608","molregno":746492,"PubChem_ID":5702174,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"flunisolide","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor","t_gn_sym":"NR3C1","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K18674849","pert_iname":"flunisolide","canonical_smiles":"CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","inchi_key":"XSFJVAJPIHIPKU-BTUWQHORSA-N","target":"NR3C1","MOA":"Cytochrome P450 inhibitor","is_touchstone":1,"pubchem_cid":"5702174","chembl_id":"CHEMBL1322608","molregno":746492,"PubChem_ID":5702174,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"flunisolide","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor","t_gn_sym":"NR3C1","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A65449987","pert_iname":"flunisolide","canonical_smiles":"CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@@]2(O1)C(=O)CO","inchi_key":"XSFJVAJPIHIPKU-CCRGDLLISA-N","target":"NR3C1","MOA":"Cytochrome P450 inhibitor","is_touchstone":1,"pubchem_cid":"5702174","chembl_id":"CHEMBL1322608","molregno":746492,"PubChem_ID":5702174,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"flunisolide","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor","t_gn_sym":"NR3C1","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K46862739","pert_iname":"metyrapone","canonical_smiles":"CC(C)(C(=O)c1cccnc1)c1cccnc1","inchi_key":"FJLBFSROUSIWMA-UHFFFAOYSA-N","target":"CYP11B1","MOA":"Cytochrome P450 inhibitor","is_touchstone":1,"pubchem_cid":"4174","chembl_id":"CHEMBL934","molregno":86284,"PubChem_ID":4174,"DrugBank_ID":"DB01011","pref_name":"METYRAPONE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1961,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"indication_class":"Diagnostic Aid (pituitary function determination)","withdrawn_flag":0,"NameAliasMer":"metyrapone","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor","t_gn_sym":"CYP11A1; CYP11B1; DCXR; HSD11B1; NR3C2","mergeTargets":"CYP11B1; CYP11A1; DCXR; HSD11B1; NR3C2","Ntar":5,"isLAD":false,"Target_pathway":"Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Defective CYP11A1 causes AICSR; Defective CYP11B1 causes AH4; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Endogenous sterols; Essential pentosuria; Formation of xylulose-5-phosphate; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; Pregnenolone biosynthesis; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-K00674894","pert_iname":"orteronel","canonical_smiles":"CNC(=O)c1ccc2cc(ccc2c1)[C@]1(O)CCn2cncc12","inchi_key":"OZPFIJIOIVJZMN-GOSISDBHSA-N","target":"CYP17A1","MOA":"Cytochrome P450 inhibitor; Androgen receptor antagonist; Androgen biosynthesis inhibitor","NameAliasMer":"orteronel","mergeMOA":"Cytochrome P450 inhibitor; Androgen receptor antagonist; Androgen biosynthesis inhibitor","mergeTargets":"CYP17A1","Ntar":1,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Defective CYP17A1 causes AH5; Disease; Diseases of metabolism; Glucocorticoid biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids"}
{"pert_id":"BRD-A12409803","pert_iname":"orteronel","canonical_smiles":"CNC(=O)c1ccc2cc(ccc2c1)C1(O)CCn2cncc12","inchi_key":"OZPFIJIOIVJZMN-UHFFFAOYSA-N","target":"CYP17A1","MOA":"Cytochrome P450 inhibitor; Androgen receptor antagonist; Androgen biosynthesis inhibitor","NameAliasMer":"orteronel","mergeMOA":"Cytochrome P450 inhibitor; Androgen receptor antagonist; Androgen biosynthesis inhibitor","mergeTargets":"CYP17A1","Ntar":1,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Defective CYP17A1 causes AH5; Disease; Diseases of metabolism; Glucocorticoid biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids"}
{"pert_id":"BRD-A92585442","pert_iname":"RU-28318","canonical_smiles":"CCCC1CC2=CC(=O)CCC2(C)C3CCC4(C)C(CCC4(O)CCC(=O)O)C13","inchi_key":"DNHCHRGCTVRAFT-UHFFFAOYSA-N","target":"NR3C2","MOA":"Cytochrome P450 inhibitor","is_touchstone":1,"pubchem_cid":"3034004","chembl_id":"CHEMBL2107003","molregno":1379273,"PubChem_ID":3034004,"pref_name":"OXPRENOATE POTASSIUM","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"RU-28318","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor","t_gn_sym":"NR3C2","mergeTargets":"NR3C2","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-K09631521","pert_iname":"thiotepa","canonical_smiles":"S=P(N1CC1)(N1CC1)N1CC1","inchi_key":"FOCVUCIESVLUNU-UHFFFAOYSA-N","target":"CYP2B6; CYP3A4","MOA":"Cytochrome P450 inhibitor","is_touchstone":1,"pubchem_cid":"5453","chembl_id":"CHEMBL671","molregno":28310,"PubChem_ID":5453,"DrugBank_ID":"DB04572","pref_name":"THIOTEPA","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1959,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-tepa","usan_stem_definition":"antineoplastics (thiotepa derivatives)","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"thiotepa","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor; DNA inhibitor","t_gn_sym":"CYP2B6","mergeTargets":"CYP2B6; CYP3A4","Ntar":2,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acids; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Xenobiotics"}
{"pert_id":"BRD-K06557128","pert_iname":"voriconazole","canonical_smiles":"C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F","inchi_key":"BCEHBSKCWLPMDN-MGPLVRAMSA-N","target":"CYP2C19; CYP2C9; CYP3A4; CYP3A5; PTGS1","MOA":"Cytochrome P450 inhibitor","is_touchstone":0,"pubchem_cid":"71616","chembl_id":"CHEMBL638","molregno":27308,"PubChem_ID":71616,"DrugBank_ID":"DB00582","pref_name":"VORICONAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2002,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1999,"availability_type":1,"usan_stem":"-conazole","usan_stem_definition":"systemic antifungals (miconazole type)","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 51 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"voriconazole","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor; Cytochrome P450 51 inhibitor","t_gn_sym":"CYP2C9; CYP46A1; CYP51A1","mergeTargets":"CYP2C19; CYP2C9; CYP3A4; CYP3A5; PTGS1; CYP46A1; CYP51A1","Ntar":7,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; CYP2E1 reactions; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Fatty acid metabolism; Metabolism; Metabolism of lipids; Metabolism of steroids; Nervous system development; Phase I - Functionalization of compounds; Regulation of cholesterol biosynthesis by SREBP (SREBF); Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K46212057","pert_iname":"voriconazole","canonical_smiles":"C[C@@H](c1ncncc1F)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F","inchi_key":"BCEHBSKCWLPMDN-QFYYESIMSA-N","target":"CYP2C19; CYP2C9; CYP3A4; CYP3A5; PTGS1","MOA":"Cytochrome P450 inhibitor","is_touchstone":0,"pubchem_cid":"71616","chembl_id":"CHEMBL638","molregno":27308,"PubChem_ID":71616,"DrugBank_ID":"DB00582","pref_name":"VORICONAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2002,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1999,"availability_type":1,"usan_stem":"-conazole","usan_stem_definition":"systemic antifungals (miconazole type)","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 51 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"voriconazole","MOAclue":"Cytochrome P450 inhibitor","mergeMOA":"Cytochrome P450 inhibitor; Cytochrome P450 51 inhibitor","t_gn_sym":"CYP2C9; CYP46A1; CYP51A1","mergeTargets":"CYP2C19; CYP2C9; CYP3A4; CYP3A5; PTGS1; CYP46A1; CYP51A1","Ntar":7,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; CYP2E1 reactions; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Fatty acid metabolism; Metabolism; Metabolism of lipids; Metabolism of steroids; Nervous system development; Phase I - Functionalization of compounds; Regulation of cholesterol biosynthesis by SREBP (SREBF); Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K72005722","pert_iname":"VT-464","canonical_smiles":"CC(C)[C@@](O)(c1c[nH]nn1)c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1","inchi_key":"ZBRAJOQFSNYJMF-SFHVURJKSA-N","target":"CYP17A1","MOA":"Cytochrome P450 inhibitor","NameAliasMer":"VT-464","mergeMOA":"Cytochrome P450 inhibitor","mergeTargets":"CYP17A1","Ntar":1,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Defective CYP17A1 causes AH5; Disease; Diseases of metabolism; Glucocorticoid biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids"}
{"pert_id":"BRD-K37714784","pert_iname":"ABT-724","canonical_smiles":"C(N1CCN(CC1)c1ccccn1)c1nc2ccccc2[nH]1","inchi_key":"FRPJGTNLZNXQEX-UHFFFAOYSA-N","target":"DRD4","MOA":"Dopamine receptor agonist","NameAliasMer":"ABT-724","mergeMOA":"Dopamine receptor agonist","mergeTargets":"DRD4","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K24219278","pert_iname":"amineptine","canonical_smiles":"OC(=O)CCCCCCNC1c2ccccc2CCc2ccccc12","inchi_key":"ONNOFKFOZAJDHT-UHFFFAOYSA-N","target":"SLC6A2; SLC6A4","MOA":"Dopamine receptor agonist","NameAliasMer":"amineptine","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"SLC6A2; SLC6A4","mergeTargets":"SLC6A2; SLC6A4","Ntar":2,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-M73371355","pert_iname":"apomorphine","canonical_smiles":"CN1CCc2cccc-3c2[C@@H]1Cc1ccc(O)c(O)c-31.CN1CCc2cccc-3c2[C@@H]1Cc1ccc(O)c(O)c-31","inchi_key":"CFFNPVYFABROIZ-CHNGVTQJSA-N","target":"ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR2A; HTR2B; HTR2C; TRPA1","MOA":"Dopamine receptor agonist","is_touchstone":0,"pubchem_cid":"73707506","NameAliasMer":"apomorphine","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"ADCY10; ADRA2B; ADRA2C; CALY; COMT; DDC; DRD1; DRD3; DRD4; GAD1; HTR1B; HTR1D; HTR2B; TH","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR2A; HTR2B; HTR2C; TRPA1; ADCY10; CALY; COMT; DDC; GAD1; HTR1B; HTR1D; TH","Ntar":21,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Biological oxidations; Catecholamine biosynthesis; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine clearance from the synaptic cleft; Dopamine receptors; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GABA synthesis; GABA synthesis, release, reuptake and degradation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hedgehog 'off' state; Hemostasis; Infectious disease; Integration of energy metabolism; Ion channel transport; Leishmania infection; Leishmania parasite growth and survival; MECP2 regulates transcription of genes involved in GABA signaling; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of proteins; Methylation; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Phase II - Conjugation of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of insulin secretion; SARS-CoV Infections; Serotonin and melatonin biosynthesis; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Stimuli-sensing channels; Surfactant metabolism; TRP channels; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K84421793","pert_iname":"BRD-K84421793","canonical_smiles":"Oc1cc2[C@H](CNCCc2c(Cl)c1O)c3ccccc3","inchi_key":"GHWJEDJMOVUXEC-CYBMUJFWSA-N","target":"DRD1","MOA":"Dopamine receptor agonist","is_touchstone":0,"pubchem_cid":"12668019","chembl_id":"CHEMBL1160787","molregno":642326,"PubChem_ID":12668019,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K84421793","mergeMOA":"Dopamine receptor agonist","mergeTargets":"DRD1","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K14496212","pert_iname":"bromocriptine","canonical_smiles":"CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C","inchi_key":"OZVBMTJYIDMWIL-AYFBDAFISA-N","target":"ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C","MOA":"Dopamine receptor agonist","is_touchstone":0,"pubchem_cid":"31101","chembl_id":"CHEMBL493","molregno":7065,"PubChem_ID":31101,"DrugBank_ID":"DB01200","pref_name":"BROMOCRIPTINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1978,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"indication_class":"Enzyme Inhibitor (prolactin)","withdrawn_flag":0,"NameAliasMer":"bromocriptine","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"ADCY10; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; DRD1; DRD3; DRD4; GH1; HTR1B; HTR1D; HTR2B; HTR6; HTR7; PRL; PRLR","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; ADCY10; ADRA1A; ADRA1B; ADRA1D; GH1; HTR6; HTR7; PRL; PRLR","Ntar":23,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Growth hormone receptor signaling; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Peptide hormone metabolism; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Prolactin receptor signaling; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Synthesis, secretion, and deacylation of Ghrelin"}
{"pert_id":"BRD-K72853990","pert_iname":"bromocriptine","canonical_smiles":"CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@H]2CCCN2C1=O)C(C)C","inchi_key":"OZVBMTJYIDMWIL-JVOFPJAOSA-N","target":"ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C","MOA":"Dopamine receptor agonist","is_touchstone":0,"pubchem_cid":"31101","chembl_id":"CHEMBL493","molregno":7065,"PubChem_ID":31101,"DrugBank_ID":"DB01200","pref_name":"BROMOCRIPTINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1978,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"indication_class":"Enzyme Inhibitor (prolactin)","withdrawn_flag":0,"NameAliasMer":"bromocriptine","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"ADCY10; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; DRD1; DRD3; DRD4; GH1; HTR1B; HTR1D; HTR2B; HTR6; HTR7; PRL; PRLR","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; ADCY10; ADRA1A; ADRA1B; ADRA1D; GH1; HTR6; HTR7; PRL; PRLR","Ntar":23,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Growth hormone receptor signaling; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Peptide hormone metabolism; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Prolactin receptor signaling; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Synthesis, secretion, and deacylation of Ghrelin"}
{"pert_id":"BRD-A60274948","pert_iname":"bromocriptine","canonical_smiles":"CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)C4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C","inchi_key":"OZVBMTJYIDMWIL-BGNMTYTCSA-N","target":"ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C","MOA":"Dopamine receptor agonist","is_touchstone":0,"pubchem_cid":"31101","chembl_id":"CHEMBL493","molregno":7065,"PubChem_ID":31101,"DrugBank_ID":"DB01200","pref_name":"BROMOCRIPTINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1978,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"indication_class":"Enzyme Inhibitor (prolactin)","withdrawn_flag":0,"NameAliasMer":"bromocriptine","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"ADCY10; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; DRD1; DRD3; DRD4; GH1; HTR1B; HTR1D; HTR2B; HTR6; HTR7; PRL; PRLR","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; ADCY10; ADRA1A; ADRA1B; ADRA1D; GH1; HTR6; HTR7; PRL; PRLR","Ntar":23,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Growth hormone receptor signaling; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Peptide hormone metabolism; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Prolactin receptor signaling; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Synthesis, secretion, and deacylation of Ghrelin"}
{"pert_id":"BRD-A80151636","pert_iname":"bromocriptine","canonical_smiles":"CC(C)CC1N2C(=O)[C@](NC(=O)C3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(OC2(O)[C@@H]2CCCN2C1=O)C(C)C","inchi_key":"OZVBMTJYIDMWIL-NXIPCUEUSA-N","target":"ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C","MOA":"Dopamine receptor agonist","is_touchstone":0,"pubchem_cid":"31101","chembl_id":"CHEMBL493","molregno":7065,"PubChem_ID":31101,"DrugBank_ID":"DB01200","pref_name":"BROMOCRIPTINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1978,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"indication_class":"Enzyme Inhibitor (prolactin)","withdrawn_flag":0,"NameAliasMer":"bromocriptine","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"ADCY10; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; DRD1; DRD3; DRD4; GH1; HTR1B; HTR1D; HTR2B; HTR6; HTR7; PRL; PRLR","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; ADCY10; ADRA1A; ADRA1B; ADRA1D; GH1; HTR6; HTR7; PRL; PRLR","Ntar":23,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Growth hormone receptor signaling; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Peptide hormone metabolism; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Prolactin receptor signaling; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Synthesis, secretion, and deacylation of Ghrelin"}
{"pert_id":"BRD-A69960130","pert_iname":"bromocriptine","canonical_smiles":"CC(C)CC1N2C(=O)C(NC(=O)C3CN(C)C4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(OC2(O)C7CCCN7C1=O)C(C)C","inchi_key":"OZVBMTJYIDMWIL-UHFFFAOYSA-N","target":"ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C","MOA":"Dopamine receptor agonist","is_touchstone":0,"pubchem_cid":"31101","chembl_id":"CHEMBL493","molregno":7065,"PubChem_ID":31101,"DrugBank_ID":"DB01200","pref_name":"BROMOCRIPTINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1978,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"indication_class":"Enzyme Inhibitor (prolactin)","withdrawn_flag":0,"NameAliasMer":"bromocriptine","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"ADCY10; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; DRD1; DRD3; DRD4; GH1; HTR1B; HTR1D; HTR2B; HTR6; HTR7; PRL; PRLR","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; ADCY10; ADRA1A; ADRA1B; ADRA1D; GH1; HTR6; HTR7; PRL; PRLR","Ntar":23,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Growth hormone receptor signaling; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Peptide hormone metabolism; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Prolactin receptor signaling; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Synthesis, secretion, and deacylation of Ghrelin"}
{"pert_id":"BRD-K86882815","pert_iname":"cabergoline","canonical_smiles":"CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(CC=C)C1","inchi_key":"KORNTPPJEAJQIU-KJXAQDMKSA-N","target":"ADRA1A; ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C","MOA":"Dopamine receptor agonist","is_touchstone":1,"pubchem_cid":"54746","chembl_id":"CHEMBL1201087","molregno":675038,"PubChem_ID":54746,"DrugBank_ID":"DB00248","pref_name":"CABERGOLINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1996,"availability_type":1,"usan_stem":"-erg-","usan_stem_definition":"ergot alkaloid derivatives","indication_class":"Dopamine Agonist; Antidyskinetic; Antihyperprolactinemic","withdrawn_flag":0,"mechanism_of_action":"Dopamine D2 receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Long acting","NameAliasMer":"cabergoline","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist; Dopamine D2 receptor agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; DRD1; DRD3; DRD4; HTR1B; HTR1D; HTR2B; HTR7; PRL","mergeTargets":"ADRA1A; ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; ADRA1B; ADRA1D; ADRB1; ADRB2; HTR7; PRL","Ntar":21,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Deubiquitination; Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Growth hormone receptor signaling; Hemostasis; Immune System; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Prolactin receptor signaling; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A63043573","pert_iname":"cabergoline","canonical_smiles":"CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(Cc3c[nH]c4cccc2c34)N(CC=C)C1","inchi_key":"KORNTPPJEAJQIU-UHFFFAOYSA-N","target":"ADRA1A; ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C","MOA":"Dopamine receptor agonist","is_touchstone":1,"pubchem_cid":"54746","chembl_id":"CHEMBL1201087","molregno":675038,"PubChem_ID":54746,"DrugBank_ID":"DB00248","pref_name":"CABERGOLINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1996,"availability_type":1,"usan_stem":"-erg-","usan_stem_definition":"ergot alkaloid derivatives","indication_class":"Dopamine Agonist; Antidyskinetic; Antihyperprolactinemic","withdrawn_flag":0,"mechanism_of_action":"Dopamine D2 receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Long acting","NameAliasMer":"cabergoline","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist; Dopamine D2 receptor agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; DRD1; DRD3; DRD4; HTR1B; HTR1D; HTR2B; HTR7; PRL","mergeTargets":"ADRA1A; ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; ADRA1B; ADRA1D; ADRB1; ADRB2; HTR7; PRL","Ntar":21,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Deubiquitination; Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Growth hormone receptor signaling; Hemostasis; Immune System; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Prolactin receptor signaling; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K82484965","pert_iname":"carmoxirole","canonical_smiles":"OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1","inchi_key":"AFSOIHMEOKEZJF-UHFFFAOYSA-N","target":"DRD2","MOA":"Dopamine receptor agonist","is_touchstone":1,"pubchem_cid":"57364","NameAliasMer":"carmoxirole","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","mergeTargets":"DRD2","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K31471398","pert_iname":"dihydrexidine","canonical_smiles":"Oc1cc2CC[C@H]3NCc4ccccc4[C@@H]3c2cc1O","inchi_key":"BGOQGUHWXBGXJW-RHSMWYFYSA-N","target":"DRD1","MOA":"Dopamine receptor agonist","is_touchstone":0,"pubchem_cid":"5311070","chembl_id":"CHEMBL4280145","molregno":2319596,"PubChem_ID":5311070,"DrugBank_ID":"DB12890","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dihydrexidine","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"DRD1; DRD3; DRD4","mergeTargets":"DRD1; DRD3; DRD4","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A99164655","pert_iname":"dihydrexidine","canonical_smiles":"Oc1cc2CCC3NCc4ccccc4C3c2cc1O","inchi_key":"BGOQGUHWXBGXJW-UHFFFAOYSA-N","target":"DRD1","MOA":"Dopamine receptor agonist","is_touchstone":0,"pubchem_cid":"5311070","chembl_id":"CHEMBL4280145","molregno":2319596,"PubChem_ID":5311070,"DrugBank_ID":"DB12890","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dihydrexidine","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"DRD1; DRD3; DRD4","mergeTargets":"DRD1; DRD3; DRD4","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K90711641","pert_iname":"dopamine","canonical_smiles":"NCCC(=O)NCCc1ccc(O)c(O)c1","inchi_key":"KGZWXTYWZFMLSQ-UHFFFAOYSA-N","target":"DRD1; DRD2; DRD3; DRD4; DRD5","MOA":"Dopamine receptor agonist","is_touchstone":0,"pubchem_cid":"53734236","NameAliasMer":"dopamine","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"DBH; DRD1; DRD3; DRD4; HTR3A; HTR3B; HTR7; SLC18A2; SLC6A2; SLC6A3; SLC6A4; SOD1","mergeTargets":"DRD1; DRD2; DRD3; DRD4; DRD5; DBH; HTR3A; HTR3B; HTR7; SLC18A2; SLC6A2; SLC6A3; SLC6A4; SOD1","Ntar":14,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Catecholamine biosynthesis; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Detoxification of Reactive Oxygen Species; Disease; Disorders of transmembrane transporters; Dopamine Neurotransmitter Release Cycle; Dopamine clearance from the synaptic cleft; Dopamine receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Hemostasis; Immune System; Infectious disease; Interleukin-12 family signaling; Interleukin-12 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Platelet activation, signaling and aggregation; Platelet degranulation; RHOBTB3 ATPase cycle; Response to elevated platelet cytosolic Ca2+; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K43887077","pert_iname":"dopamine","canonical_smiles":"NCCc1ccc(O)c(O)c1","inchi_key":"VYFYYTLLBUKUHU-UHFFFAOYSA-N","target":"DRD1; DRD2; DRD3; DRD4; DRD5","MOA":"Dopamine receptor agonist","is_touchstone":0,"pubchem_cid":"53734236","NameAliasMer":"dopamine","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"DBH; DRD1; DRD3; DRD4; HTR3A; HTR3B; HTR7; SLC18A2; SLC6A2; SLC6A3; SLC6A4; SOD1","mergeTargets":"DRD1; DRD2; DRD3; DRD4; DRD5; DBH; HTR3A; HTR3B; HTR7; SLC18A2; SLC6A2; SLC6A3; SLC6A4; SOD1","Ntar":14,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Catecholamine biosynthesis; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Detoxification of Reactive Oxygen Species; Disease; Disorders of transmembrane transporters; Dopamine Neurotransmitter Release Cycle; Dopamine clearance from the synaptic cleft; Dopamine receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Hemostasis; Immune System; Infectious disease; Interleukin-12 family signaling; Interleukin-12 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Platelet activation, signaling and aggregation; Platelet degranulation; RHOBTB3 ATPase cycle; Response to elevated platelet cytosolic Ca2+; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K58442346","pert_iname":"dopamine","canonical_smiles":"NCCc1ccc(O)c(OS(O)(=O)=O)c1","inchi_key":"NZKRYJGNYPYXJZ-UHFFFAOYSA-N","target":"DRD1; DRD2; DRD3; DRD4; DRD5","MOA":"Dopamine receptor agonist","is_touchstone":0,"pubchem_cid":"53734236","NameAliasMer":"dopamine","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"DBH; DRD1; DRD3; DRD4; HTR3A; HTR3B; HTR7; SLC18A2; SLC6A2; SLC6A3; SLC6A4; SOD1","mergeTargets":"DRD1; DRD2; DRD3; DRD4; DRD5; DBH; HTR3A; HTR3B; HTR7; SLC18A2; SLC6A2; SLC6A3; SLC6A4; SOD1","Ntar":14,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Catecholamine biosynthesis; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Detoxification of Reactive Oxygen Species; Disease; Disorders of transmembrane transporters; Dopamine Neurotransmitter Release Cycle; Dopamine clearance from the synaptic cleft; Dopamine receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Hemostasis; Immune System; Infectious disease; Interleukin-12 family signaling; Interleukin-12 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Platelet activation, signaling and aggregation; Platelet degranulation; RHOBTB3 ATPase cycle; Response to elevated platelet cytosolic Ca2+; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A20958854","pert_iname":"dopamine","canonical_smiles":"NCCc1ccc(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c(O)c1","inchi_key":"CQASRCDNLNMIJY-ZAOAHOKWSA-N","target":"DRD1; DRD2; DRD3; DRD4; DRD5","MOA":"Dopamine receptor agonist","is_touchstone":0,"pubchem_cid":"53734236","NameAliasMer":"dopamine","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"DBH; DRD1; DRD3; DRD4; HTR3A; HTR3B; HTR7; SLC18A2; SLC6A2; SLC6A3; SLC6A4; SOD1","mergeTargets":"DRD1; DRD2; DRD3; DRD4; DRD5; DBH; HTR3A; HTR3B; HTR7; SLC18A2; SLC6A2; SLC6A3; SLC6A4; SOD1","Ntar":14,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Catecholamine biosynthesis; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Detoxification of Reactive Oxygen Species; Disease; Disorders of transmembrane transporters; Dopamine Neurotransmitter Release Cycle; Dopamine clearance from the synaptic cleft; Dopamine receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Hemostasis; Immune System; Infectious disease; Interleukin-12 family signaling; Interleukin-12 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Platelet activation, signaling and aggregation; Platelet degranulation; RHOBTB3 ATPase cycle; Response to elevated platelet cytosolic Ca2+; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K33811357","pert_iname":"dopamine","canonical_smiles":"NCCc1ccc(OS(O)(=O)=O)c(O)c1","inchi_key":"DEKNNWJXAQTLFA-UHFFFAOYSA-N","target":"DRD1; DRD2; DRD3; DRD4; DRD5","MOA":"Dopamine receptor agonist","is_touchstone":0,"pubchem_cid":"53734236","NameAliasMer":"dopamine","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"DBH; DRD1; DRD3; DRD4; HTR3A; HTR3B; HTR7; SLC18A2; SLC6A2; SLC6A3; SLC6A4; SOD1","mergeTargets":"DRD1; DRD2; DRD3; DRD4; DRD5; DBH; HTR3A; HTR3B; HTR7; SLC18A2; SLC6A2; SLC6A3; SLC6A4; SOD1","Ntar":14,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Catecholamine biosynthesis; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Detoxification of Reactive Oxygen Species; Disease; Disorders of transmembrane transporters; Dopamine Neurotransmitter Release Cycle; Dopamine clearance from the synaptic cleft; Dopamine receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Hemostasis; Immune System; Infectious disease; Interleukin-12 family signaling; Interleukin-12 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Platelet activation, signaling and aggregation; Platelet degranulation; RHOBTB3 ATPase cycle; Response to elevated platelet cytosolic Ca2+; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K19360254","pert_iname":"ergocornine","canonical_smiles":"CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C","inchi_key":"UJYGDMFEEDNVBF-OGGGUQDZSA-N","target":"DRD2","MOA":"Dopamine receptor agonist","is_touchstone":1,"pubchem_cid":"73453","chembl_id":"CHEMBL1385840","molregno":809724,"PubChem_ID":73453,"pref_name":"ERGOCORNINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ergocornine","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","mergeTargets":"DRD2","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A50684349","pert_iname":"fenoldopam","canonical_smiles":"Oc1ccc(cc1)C1CNCCc2c(Cl)c(O)c(O)cc12","inchi_key":"TVURRHSHRRELCG-UHFFFAOYSA-N","target":"DRD1","MOA":"Dopamine receptor agonist","is_touchstone":1,"pubchem_cid":"3341","chembl_id":"CHEMBL588","molregno":19278,"PubChem_ID":3341,"DrugBank_ID":"DB00800","pref_name":"FENOLDOPAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"availability_type":1,"indication_class":"Dopamine Agonist; Antihypertensive","withdrawn_flag":0,"NameAliasMer":"fenoldopam","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; DRD1; DRD4","mergeTargets":"DRD1; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; DRD4","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K88871508","pert_iname":"lisuride","canonical_smiles":"CCN(CC)C(=O)N[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34","inchi_key":"BKRGVLQUQGGVSM-RDTXWAMCSA-N","target":"ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C","MOA":"Dopamine receptor agonist","is_touchstone":1,"pubchem_cid":"11957615","chembl_id":"CHEMBL1528238","molregno":952122,"PubChem_ID":11957615,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"lisuride","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"ADCY10; ADRA1A; ADRA2B; ADRA2C; DRD1; DRD3; DRD4; HRH1; HTR1B; HTR1D; HTR2B; HTR6; HTR7","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; ADCY10; ADRA1A; HRH1; HTR6; HTR7","Ntar":19,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism"}
{"pert_id":"BRD-K91336023","pert_iname":"mesulergine","canonical_smiles":"CN(C)S(=O)(=O)N[C@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1","inchi_key":"JLVHTNZNKOSCNB-YSVLISHTSA-N","target":"HTR2A; HTR2C; HTR7","MOA":"Dopamine receptor agonist","is_touchstone":1,"pubchem_cid":"68848","chembl_id":"CHEMBL12314","molregno":10959,"PubChem_ID":68848,"pref_name":"MESULERGINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-erg-","usan_stem_definition":"ergot alkaloid derivatives","withdrawn_flag":0,"NameAliasMer":"mesulergine","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"HTR2B; HTR3A; HTR3B; HTR6; HTR7","mergeTargets":"HTR2A; HTR2C; HTR7; HTR2B; HTR3A; HTR3B; HTR6","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K56699285","pert_iname":"metergoline","canonical_smiles":"CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]2[C@H]1Cc1cn(C)c3cccc2c13","inchi_key":"WZHJKEUHNJHDLS-QTGUNEKASA-N","target":"HTR1A; HTR2A","MOA":"Dopamine receptor agonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"28693","chembl_id":"CHEMBL19215","molregno":21938,"PubChem_ID":28693,"DrugBank_ID":"DB13520","pref_name":"METERGOLINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-erg-","usan_stem_definition":"ergot alkaloid derivatives","withdrawn_flag":0,"NameAliasMer":"metergoline","MOAclue":"Dopamine receptor agonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor agonist; Serotonin receptor antagonist","t_gn_sym":"HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR5A; HTR6; HTR7; SCN2A","mergeTargets":"HTR1A; HTR2A; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR5A; HTR6; HTR7; SCN2A","Ntar":11,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Interaction between L1 and Ankyrins; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-A72309220","pert_iname":"metergoline","canonical_smiles":"CN1CC(CNC(=O)OCc2ccccc2)C[C@@H]2C1Cc1cn(C)c3cccc2c13","inchi_key":"WZHJKEUHNJHDLS-STDCAVTESA-N","target":"HTR1A; HTR2A","MOA":"Dopamine receptor agonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"28693","chembl_id":"CHEMBL19215","molregno":21938,"PubChem_ID":28693,"DrugBank_ID":"DB13520","pref_name":"METERGOLINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-erg-","usan_stem_definition":"ergot alkaloid derivatives","withdrawn_flag":0,"NameAliasMer":"metergoline","MOAclue":"Dopamine receptor agonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor agonist; Serotonin receptor antagonist","t_gn_sym":"HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR5A; HTR6; HTR7; SCN2A","mergeTargets":"HTR1A; HTR2A; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR5A; HTR6; HTR7; SCN2A","Ntar":11,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Interaction between L1 and Ankyrins; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-A30435184","pert_iname":"metergoline","canonical_smiles":"CN1CC(CNC(=O)OCc2ccccc2)CC3C1Cc4cn(C)c5cccc3c45","inchi_key":"WZHJKEUHNJHDLS-UHFFFAOYSA-N","target":"HTR1A; HTR2A","MOA":"Dopamine receptor agonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"28693","chembl_id":"CHEMBL19215","molregno":21938,"PubChem_ID":28693,"DrugBank_ID":"DB13520","pref_name":"METERGOLINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-erg-","usan_stem_definition":"ergot alkaloid derivatives","withdrawn_flag":0,"NameAliasMer":"metergoline","MOAclue":"Dopamine receptor agonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor agonist; Serotonin receptor antagonist","t_gn_sym":"HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR5A; HTR6; HTR7; SCN2A","mergeTargets":"HTR1A; HTR2A; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR5A; HTR6; HTR7; SCN2A","Ntar":11,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Interaction between L1 and Ankyrins; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-K60770992","pert_iname":"pergolide","canonical_smiles":"CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13","inchi_key":"YEHCICAEULNIGD-MZMPZRCHSA-N","target":"ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C","MOA":"Dopamine receptor agonist","is_touchstone":1,"pubchem_cid":"47811","chembl_id":"CHEMBL531","molregno":12494,"PubChem_ID":47811,"DrugBank_ID":"DB01186","pref_name":"PERGOLIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1988,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1979,"availability_type":-2,"usan_stem":"-erg-","usan_stem_definition":"ergot alkaloid derivatives","indication_class":"Dopamine Agonist","withdrawn_flag":1,"NameAliasMer":"pergolide","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; DRD1; DRD3; DRD4; HTR1B; HTR1D; HTR2B; KCNA5; TH","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; DRD1; DRD2; DRD3; DRD4; DRD5; HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; ADRA1A; ADRA1B; ADRA1D; KCNA5; TH","Ntar":19,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Catecholamine biosynthesis; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of proteins; Neuronal System; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Potassium Channels; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Surfactant metabolism; Voltage gated Potassium channels"}
{"pert_id":"BRD-K47936004","pert_iname":"piribedil","canonical_smiles":"C(N1CCN(CC1)c1ncccn1)c1ccc2OCOc2c1","inchi_key":"OQDPVLVUJFGPGQ-UHFFFAOYSA-N","target":"ADRA2A; DRD2; DRD3","MOA":"Dopamine receptor agonist","is_touchstone":1,"pubchem_cid":"4850","chembl_id":"CHEMBL1371770","molregno":795654,"PubChem_ID":4850,"DrugBank_ID":"DB12478","pref_name":"PIRIBEDIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-dil","usan_stem_definition":"vasodilators (undefined group)","withdrawn_flag":0,"NameAliasMer":"piribedil","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"ADRA1A; ADRA2C; DRD3; DRD4; HTR2B","mergeTargets":"ADRA2A; DRD2; DRD3; ADRA1A; ADRA2C; DRD4; HTR2B","Ntar":7,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K06388322","pert_iname":"pramipexole","canonical_smiles":"CCCN[C@H]1CCc2nc(N)sc2C1","inchi_key":"FASDKYOPVNHBLU-ZETCQYMHSA-N","target":"DRD2; DRD3","MOA":"Dopamine receptor agonist","is_touchstone":1,"pubchem_cid":"9964861","chembl_id":"CHEMBL542257","molregno":547836,"PubChem_ID":9964861,"pref_name":"PRAMIPEXOLE DIHYDROCHLORIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"indication_class":"Antiparkinsonian; Antischizophrenic; Dopamine Agonist; Antidepressant","withdrawn_flag":0,"NameAliasMer":"pramipexole","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"ADRA2B; ADRA2C; DRD1; DRD3; DRD4; HTR1B; HTR1D; HTR2B","mergeTargets":"DRD2; DRD3; ADRA2B; ADRA2C; DRD1; DRD4; HTR1B; HTR1D; HTR2B","Ntar":9,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-A85280935","pert_iname":"quinpirole","canonical_smiles":"CCCN1CCCC2Cc3n[nH]cc3CC21","inchi_key":"FTSUPYGMFAPCFZ-UHFFFAOYSA-N","target":"DRD2; DRD3; DRD4","MOA":"Dopamine receptor agonist","is_touchstone":1,"pubchem_cid":"54562","chembl_id":"CHEMBL240773","molregno":405786,"PubChem_ID":54562,"pref_name":"QUINPIROLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"indication_class":"Antihypertensive","withdrawn_flag":0,"NameAliasMer":"quinpirole","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"DRD1; DRD3; DRD4; HTR2B","mergeTargets":"DRD2; DRD3; DRD4; DRD1; HTR2B","Ntar":5,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K79684402","pert_iname":"Ro-10-5824","canonical_smiles":"Cc1ncc(CN2CCC(=CC2)c2ccccc2)c(N)n1","inchi_key":"KABDATZAOUSYES-UHFFFAOYSA-N","target":"DRD4","MOA":"Dopamine receptor agonist","is_touchstone":1,"pubchem_cid":"16759175","chembl_id":"CHEMBL1616116","molregno":1039067,"PubChem_ID":16759175,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Ro-10-5824","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"DRD4","mergeTargets":"DRD4","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K15933101","pert_iname":"ropinirole","canonical_smiles":"CCCN(CCC)CCc1cccc2NC(=O)Cc12","inchi_key":"UHSKFQJFRQCDBE-UHFFFAOYSA-N","target":"DRD2; DRD3","MOA":"Dopamine receptor agonist","is_touchstone":1,"pubchem_cid":"5095","chembl_id":"CHEMBL589","molregno":19316,"PubChem_ID":5095,"DrugBank_ID":"DB00268","pref_name":"ROPINIROLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1993,"availability_type":1,"indication_class":"Antiparkinsonian (D2 receptor agonist)","withdrawn_flag":0,"NameAliasMer":"ropinirole","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"ADRA2B; ADRA2C; DRD1; DRD3; DRD4; HTR1B; HTR1D; HTR2B","mergeTargets":"DRD2; DRD3; ADRA2B; ADRA2C; DRD1; DRD4; HTR1B; HTR1D; HTR2B","Ntar":9,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K91111634","pert_iname":"rotigotine","canonical_smiles":"CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1","inchi_key":"KFQYTPMOWPVWEJ-INIZCTEOSA-N","target":"DRD1; DRD2; DRD3; DRD4; DRD5","MOA":"Dopamine receptor agonist","NameAliasMer":"rotigotine","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"ADRA2B; CTPS1; DRD1; DRD3; DRD4","mergeTargets":"DRD1; DRD2; DRD3; DRD4; DRD5; ADRA2B; CTPS1","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Interconversion of nucleotide di- and triphosphates; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of nucleotides; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K72381300","pert_iname":"SK-383933","canonical_smiles":"Oc1cc2CCNC[C@H](c3ccccc3)c2cc1O","inchi_key":"JUDKOGFHZYMDMF-CQSZACIVSA-N","target":"DRD1; DRD5","MOA":"Dopamine receptor agonist","is_touchstone":0,"pubchem_cid":"6852375","chembl_id":"CHEMBL1467585","molregno":891469,"PubChem_ID":6852375,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SK-383933","mergeMOA":"Dopamine receptor agonist","mergeTargets":"DRD1; DRD5","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A88548664","pert_iname":"SKF-38393","canonical_smiles":"Oc1cc2CCNCC(c3ccccc3)c2cc1O","inchi_key":"JUDKOGFHZYMDMF-UHFFFAOYSA-N","target":"DRD1; DRD5","MOA":"Dopamine receptor agonist","NameAliasMer":"SKF-38393","mergeMOA":"Dopamine receptor agonist","mergeTargets":"DRD1; DRD5","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A64227845","pert_iname":"SKF-77434","canonical_smiles":"Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O","inchi_key":"QBUVZVXIRYFENV-UHFFFAOYSA-N","target":"DRD1","MOA":"Dopamine receptor agonist","is_touchstone":1,"pubchem_cid":"11957703","chembl_id":"CHEMBL1256885","molregno":705878,"PubChem_ID":11957703,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SKF-77434","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"DRD1","mergeTargets":"DRD1","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A09828896","pert_iname":"SKF-81297","canonical_smiles":"Oc1cc2C(CNCCc2c(Cl)c1O)c1ccccc1","inchi_key":"GHWJEDJMOVUXEC-UHFFFAOYSA-N","target":"DRD1; DRD5","MOA":"Dopamine receptor agonist","is_touchstone":1,"pubchem_cid":"11957706","chembl_id":"CHEMBL553503","molregno":545631,"PubChem_ID":11957706,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SKF-81297","MOAclue":"Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist","t_gn_sym":"DRD1","mergeTargets":"DRD1; DRD5","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K75615183","pert_iname":"talipexole","canonical_smiles":"Nc1nc2CCN(CC=C)CCc2s1","inchi_key":"DHSSDEDRBUKTQY-UHFFFAOYSA-N","target":"DRD2","MOA":"Dopamine receptor agonist; Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"5374","chembl_id":"CHEMBL279085","molregno":23448,"PubChem_ID":5374,"pref_name":"TALIPEXOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"talipexole","MOAclue":"Adrenergic receptor agonist; Dopamine receptor agonist","mergeMOA":"Dopamine receptor agonist; Adrenergic receptor agonist","t_gn_sym":"HTR3A","mergeTargets":"DRD2; HTR3A","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; GPCR ligand binding; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K05901394","pert_iname":"terguride","canonical_smiles":"CCN(CC)C(=O)N[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1","inchi_key":"JOAHPSVPXZTVEP-QGPMSJSTSA-N","target":"DRD2; HTR2A; HTR2B","MOA":"Dopamine receptor agonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"11957722","chembl_id":"CHEMBL1480516","molregno":904400,"PubChem_ID":11957722,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"terguride","MOAclue":"Dopamine receptor agonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor agonist; Serotonin receptor antagonist","t_gn_sym":"ADRA1A; ADRA2B; ADRA2C; DRD3; DRD4; HTR1B; HTR1D; HTR2B; PRL","mergeTargets":"DRD2; HTR2A; HTR2B; ADRA1A; ADRA2B; ADRA2C; DRD3; DRD4; HTR1B; HTR1D; PRL","Ntar":11,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Amyloid fiber formation; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Growth hormone receptor signaling; Hemostasis; Immune System; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Prolactin receptor signaling; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-A05186015","pert_iname":"bupropion","canonical_smiles":"CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1","inchi_key":"SNPPWIUOZRMYNY-UHFFFAOYSA-N","target":"SLC6A2; SLC6A3","MOA":"Dopamine uptake inhibitor","is_touchstone":1,"pubchem_cid":"444","chembl_id":"CHEMBL894","molregno":77128,"PubChem_ID":444,"DrugBank_ID":"DB01156","pref_name":"BUPROPION","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1985,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1974,"availability_type":1,"indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"bupropion","MOAclue":"Dopamine uptake inhibitor","mergeMOA":"Dopamine uptake inhibitor","t_gn_sym":"CHRNA3; CYP2A6; CYP2B6; CYP2U1; SLC6A2; SLC6A3","mergeTargets":"SLC6A2; SLC6A3; CHRNA3; CYP2A6; CYP2B6; CYP2U1","Ntar":6,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Arachidonic acid metabolism; Biological oxidations; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Defective CYP2U1 causes SPG56; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Diseases of metabolism; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Fatty acid metabolism; Fatty acids; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Miscellaneous substrates; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Phase I - Functionalization of compounds; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; SLC transporter disorders; SLC-mediated transmembrane transport; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K22936972","pert_iname":"diphenylpyraline","canonical_smiles":"CN1CCC(CC1)OC(c1ccccc1)c1ccccc1","inchi_key":"OWQUZNMMYNAXSL-UHFFFAOYSA-N","target":"HRH1; SLC6A3","MOA":"Dopamine uptake inhibitor","is_touchstone":0,"pubchem_cid":"66063","NameAliasMer":"diphenylpyraline","mergeMOA":"Dopamine uptake inhibitor","t_gn_sym":"SLC6A3","mergeTargets":"HRH1; SLC6A3","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K92577649","pert_iname":"GBR-13069","canonical_smiles":"Fc1ccc(cc1)C(OCCN1CCN(CC=Cc2ccccc2)CC1)c1ccc(F)cc1","inchi_key":"DASHZBBQOARCMQ-QPJJXVBHSA-N","target":"SLC6A3","MOA":"Dopamine uptake inhibitor","is_touchstone":1,"pubchem_cid":"5974189","chembl_id":"CHEMBL286991","molregno":39878,"PubChem_ID":5974189,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GBR-13069","MOAclue":"Dopamine uptake inhibitor","mergeMOA":"Dopamine uptake inhibitor","t_gn_sym":"SLC6A3","mergeTargets":"SLC6A3","Ntar":1,"isLAD":false,"Target_pathway":"Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K11634954","pert_iname":"GBR-13069","canonical_smiles":"Fc1ccc(cc1)C(OCCN2CCN(CC=Cc3ccccc3)CC2)c4ccc(F)cc4","inchi_key":"DASHZBBQOARCMQ-UHFFFAOYSA-N","target":"SLC6A3","MOA":"Dopamine uptake inhibitor","is_touchstone":1,"pubchem_cid":"5974189","chembl_id":"CHEMBL286991","molregno":39878,"PubChem_ID":5974189,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GBR-13069","MOAclue":"Dopamine uptake inhibitor","mergeMOA":"Dopamine uptake inhibitor","t_gn_sym":"SLC6A3","mergeTargets":"SLC6A3","Ntar":1,"isLAD":false,"Target_pathway":"Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A29644307","pert_iname":"nomifensine","canonical_smiles":"CN1CC(c2ccccc2)c2cccc(N)c2C1","inchi_key":"XXPANQJNYNUNES-UHFFFAOYSA-N","target":"SLC6A2; SLC6A3","MOA":"Dopamine uptake inhibitor; Noradrenaline uptake inhibitor","is_touchstone":1,"pubchem_cid":"23615863","NameAliasMer":"nomifensine","MOAclue":"Dopamine uptake inhibitor; Noradrenaline uptake inhibitor","mergeMOA":"Dopamine uptake inhibitor; Noradrenaline uptake inhibitor","t_gn_sym":"MAOA; MAOB; MPO; SLC18A2; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"SLC6A2; SLC6A3; MAOA; MAOB; MPO; SLC18A2; SLC6A4","Ntar":7,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Diseases of metabolism; Disorders of transmembrane transporters; Dopamine Neurotransmitter Release Cycle; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Events associated with phagocytolytic activity of PMN cells; Immune System; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Neutrophil degranulation; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; ROS and RNS production in phagocytes; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K96319534","pert_iname":"phentermine","canonical_smiles":"CC(C)(N)Cc1ccccc1","inchi_key":"DHHVAGZRUROJKS-UHFFFAOYSA-N","target":"SLC6A2","MOA":"Dopamine uptake inhibitor; Serotonin reuptake inhibitor","is_touchstone":1,"pubchem_cid":"4771","chembl_id":"CHEMBL1574","molregno":453532,"PubChem_ID":4771,"DrugBank_ID":"DB00191","pref_name":"PHENTERMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1959,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"indication_class":"Anorexic,Appetite Suppressant (systemic)","withdrawn_flag":0,"mechanism_of_action":"Norepinephrine transporter releasing agent","action_type":"RELEASING AGENT","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"phentermine","MOAclue":"Dopamine uptake inhibitor; Serotonin reuptake inhibitor","mergeMOA":"Dopamine uptake inhibitor; Serotonin reuptake inhibitor; Norepinephrine transporter releasing agent","t_gn_sym":"MAOA; MAOB; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"SLC6A2; MAOA; MAOB; SLC6A3; SLC6A4","Ntar":5,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Diseases of metabolism; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K32501161","pert_iname":"vanoxerine","canonical_smiles":"Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1","inchi_key":"NAUWTFJOPJWYOT-UHFFFAOYSA-N","target":"SLC6A3","MOA":"Dopamine uptake inhibitor","is_touchstone":1,"pubchem_cid":"10238982","chembl_id":"CHEMBL542933","molregno":546715,"PubChem_ID":10238982,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"vanoxerine","MOAclue":"Dopamine uptake inhibitor","mergeMOA":"Dopamine uptake inhibitor","t_gn_sym":"MAOA; MAOB; SLC6A3","mergeTargets":"SLC6A3; MAOA; MAOB","Ntar":3,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Diseases of metabolism; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A60070924","pert_iname":"alpha-estradiol","canonical_smiles":"CC12CCC3C(CCc4cc(O)ccc34)C1CCC2O","inchi_key":"VOXZDWNPVJITMN-UHFFFAOYSA-N","target":"ESR1; ESR2; NR1I2","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"450","chembl_id":"CHEMBL412","molregno":871,"PubChem_ID":450,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"alpha-estradiol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"CYP2B6; CYP2C8; CYP2E1; CYP3A5; CYP3A7; ESR1; ESR2; GPER1; KCNMA1; NR1I2","mergeTargets":"ESR1; ESR2; NR1I2; CYP2B6; CYP2C8; CYP2E1; CYP3A5; CYP3A7; GPER1; KCNMA1","Ntar":10,"isLAD":false,"Target_pathway":"Acetylcholine inhibits contraction of outer hair cells; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Ca2+ activated K+ channels; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Fatty acids; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Intracellular signaling by second messengers; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Neuronal System; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet homeostasis; Post-translational protein modification; Potassium Channels; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Xenobiotics; cGMP effects"}
{"pert_id":"BRD-K41494493","pert_iname":"bisphenol-a","canonical_smiles":"CC(C)(c1ccc(O)cc1)c2ccc(O)cc2","inchi_key":"IISBACLAFKSPIT-UHFFFAOYSA-N","target":"PPARG","MOA":"Estrogen receptor agonist","is_touchstone":0,"pubchem_cid":"6623","chembl_id":"CHEMBL418971","molregno":155592,"PubChem_ID":6623,"DrugBank_ID":"DB06973","pref_name":"BISPHENOL A","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"bisphenol-a","MOAclue":"PPAR receptor antagonist","mergeMOA":"Estrogen receptor agonist; PPAR receptor antagonist","t_gn_sym":"AR; ESR2; ESRRG; PPARG","mergeTargets":"PPARG; AR; ESR2; ESRRG","Ntar":4,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional Regulation by MECP2; Transcriptional regulation by RUNX2; Transcriptional regulation of white adipocyte differentiation; Ub-specific processing proteases"}
{"pert_id":"BRD-K27062708","pert_iname":"chlorotrianisene","canonical_smiles":"COc1ccc(cc1)C(Cl)=C(c1ccc(OC)cc1)c1ccc(OC)cc1","inchi_key":"BFPSDSIWYFKGBC-UHFFFAOYSA-N","target":"ESR1","MOA":"Estrogen receptor agonist","is_touchstone":0,"pubchem_cid":"11289","chembl_id":"CHEMBL1200761","molregno":674712,"PubChem_ID":11289,"DrugBank_ID":"DB00269","pref_name":"CHLOROTRIANISENE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor beta modulator","action_type":"MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Mixed agonist/antagonist","NameAliasMer":"chlorotrianisene","mergeMOA":"Estrogen receptor agonist; Estrogen receptor beta modulator","mergeTargets":"ESR1","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K97509413","pert_iname":"coumestrol","canonical_smiles":"Oc1ccc2c(c1)oc3c2c(=O)oc4cc(O)ccc34","inchi_key":"ZZIALNLLNHEQPJ-UHFFFAOYSA-N","target":"ESR1; ESR2","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"5281707","chembl_id":"CHEMBL30707","molregno":44396,"PubChem_ID":5281707,"pref_name":"COUMESTROL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"coumestrol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"ESR1; ESR2","mergeTargets":"ESR1; ESR2","Ntar":2,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K95309561","pert_iname":"dienestrol","canonical_smiles":"CC=C(c1ccc(O)cc1)C(c1ccc(O)cc1)=CC","inchi_key":"NFDFQCUYFHCNBW-SCGPFSFSSA-N","target":"ESR1","MOA":"Estrogen receptor agonist","is_touchstone":0,"pubchem_cid":"667476","chembl_id":"CHEMBL1018","molregno":117108,"PubChem_ID":667476,"DrugBank_ID":"DB00890","pref_name":"DIENESTROL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1947,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":0,"usan_stem":"-estr-","usan_stem_definition":"estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dienestrol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist; Estrogen receptor alpha agonist","t_gn_sym":"ESR1; SHBG","mergeTargets":"ESR1; SHBG","Ntar":2,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K55106630","pert_iname":"dienestrol","canonical_smiles":"CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1","inchi_key":"NFDFQCUYFHCNBW-UHFFFAOYSA-N","target":"ESR1","MOA":"Estrogen receptor agonist","is_touchstone":0,"pubchem_cid":"667476","chembl_id":"CHEMBL1018","molregno":117108,"PubChem_ID":667476,"DrugBank_ID":"DB00890","pref_name":"DIENESTROL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1947,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":0,"usan_stem":"-estr-","usan_stem_definition":"estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dienestrol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist; Estrogen receptor alpha agonist","t_gn_sym":"ESR1; SHBG","mergeTargets":"ESR1; SHBG","Ntar":2,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K62353524","pert_iname":"DY-131","canonical_smiles":"CCN(CC)c1ccc(C=NNC(=O)c2ccc(O)cc2)cc1","inchi_key":"WLKOCYWYAWBGKY-UHFFFAOYSA-N","target":"ESR2; ESRRG","MOA":"Estrogen receptor agonist; Estrogen-related receptor agonist","is_touchstone":1,"pubchem_cid":"5410903","NameAliasMer":"DY-131","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist; Estrogen-related receptor agonist","t_gn_sym":"ESR2; ESRRB; ESRRG","mergeTargets":"ESR2; ESRRG; ESRRB","Ntar":3,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RNA Polymerase II Transcription; Signal Transduction; Signaling by Nuclear Receptors"}
{"pert_id":"BRD-K57943804","pert_iname":"equilin","canonical_smiles":"C[C@]12CC[C@@H]3C(=CCc4cc(O)ccc34)[C@H]1CCC2=O","inchi_key":"WKRLQDKEXYKHJB-LESCRADOSA-N","target":"HSD17B1","MOA":"Estrogen receptor agonist","is_touchstone":0,"pubchem_cid":"223368","chembl_id":"CHEMBL323533","molregno":155859,"PubChem_ID":223368,"DrugBank_ID":"DB02187","pref_name":"EQUILIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"indication_class":"Estrogen","withdrawn_flag":0,"NameAliasMer":"equilin","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"HSD17B1","mergeTargets":"HSD17B1","Ntar":1,"isLAD":false,"Target_pathway":"Estrogen biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Sensory Perception; The canonical retinoid cycle in rods (twilight vision); Visual phototransduction"}
{"pert_id":"BRD-K04046242","pert_iname":"equilin","canonical_smiles":"C[C@@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]2CCC1=O","inchi_key":"WKRLQDKEXYKHJB-HFTRVMKXSA-N","target":"HSD17B1","MOA":"Estrogen receptor agonist","is_touchstone":0,"pubchem_cid":"223368","chembl_id":"CHEMBL323533","molregno":155859,"PubChem_ID":223368,"DrugBank_ID":"DB02187","pref_name":"EQUILIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"indication_class":"Estrogen","withdrawn_flag":0,"NameAliasMer":"equilin","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"HSD17B1","mergeTargets":"HSD17B1","Ntar":1,"isLAD":false,"Target_pathway":"Estrogen biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Sensory Perception; The canonical retinoid cycle in rods (twilight vision); Visual phototransduction"}
{"pert_id":"BRD-A88080608","pert_iname":"equilin","canonical_smiles":"CC12CCC3C(=CCc4cc(O)ccc34)C1CCC2=O","inchi_key":"WKRLQDKEXYKHJB-UHFFFAOYSA-N","target":"HSD17B1","MOA":"Estrogen receptor agonist","is_touchstone":0,"pubchem_cid":"223368","chembl_id":"CHEMBL323533","molregno":155859,"PubChem_ID":223368,"DrugBank_ID":"DB02187","pref_name":"EQUILIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"indication_class":"Estrogen","withdrawn_flag":0,"NameAliasMer":"equilin","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"HSD17B1","mergeTargets":"HSD17B1","Ntar":1,"isLAD":false,"Target_pathway":"Estrogen biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Sensory Perception; The canonical retinoid cycle in rods (twilight vision); Visual phototransduction"}
{"pert_id":"BRD-K54847683","pert_iname":"equol","canonical_smiles":"Oc1ccc(cc1)[C@H]1COc2cc(O)ccc2C1","inchi_key":"ADFCQWZHKCXPAJ-GFCCVEGCSA-N","target":"ESR1; ESR2","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"382975","chembl_id":"CHEMBL1957037","molregno":1282564,"PubChem_ID":382975,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"equol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"ESR1; ESR2; SHBG","mergeTargets":"ESR1; ESR2; SHBG","Ntar":3,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-A74907996","pert_iname":"equol","canonical_smiles":"Oc1ccc(cc1)C2COc3cc(O)ccc3C2","inchi_key":"ADFCQWZHKCXPAJ-UHFFFAOYSA-N","target":"ESR1; ESR2","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"382975","chembl_id":"CHEMBL1957037","molregno":1282564,"PubChem_ID":382975,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"equol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"ESR1; ESR2; SHBG","mergeTargets":"ESR1; ESR2; SHBG","Ntar":3,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K80608265","pert_iname":"erteberel","canonical_smiles":"Oc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2[C@@H]2CCC[C@H]12","inchi_key":"XIESSJVMWNJCGZ-VKJFTORMSA-N","target":"ESR2","MOA":"Estrogen receptor agonist","NameAliasMer":"erteberel","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"ESR2","mergeTargets":"ESR2","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RNA Polymerase II Transcription; Signal Transduction; Signaling by Nuclear Receptors"}
{"pert_id":"BRD-K60633875","pert_iname":"estradiol","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@H]2O","inchi_key":"VOXZDWNPVJITMN-RZFLPCETSA-N","target":"ESR1; ESR2; NR1I2","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"5757","chembl_id":"CHEMBL135","molregno":27626,"PubChem_ID":5757,"DrugBank_ID":"DB00783","pref_name":"ESTRADIOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1975,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"estr-","usan_stem_definition":"estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estradiol","MOAclue":"Contraceptive agent; Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist; Contraceptive agent; Estrogen receptor alpha agonist","t_gn_sym":"ATP6; BECN1; BPNT1; CHRNA4; CYP2A6; CYP2B6; CYP2C8; CYP2E1; CYP3A5; CYP3A7; ESR1; ESR2; ESRRA; ESRRB; ESRRG; GPER1; HSD17B1; HSD17B11; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; KCNMA1; NCOA2; NR1I2; SHBG; SULT1A1; SULT1E1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"ESR1; ESR2; NR1I2; ATP6; BECN1; BPNT1; CHRNA4; CYP2A6; CYP2B6; CYP2C8; CYP2E1; CYP3A5; CYP3A7; ESRRA; ESRRB; ESRRG; GPER1; HSD17B1; HSD17B11; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; KCNMA1; NCOA2; SHBG; SULT1A1; SULT1E1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":46,"isLAD":true,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine inhibits contraction of outer hair cells; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Androgen biosynthesis; Arachidonic acid metabolism; Autophagy; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Ca2+ activated K+ channels; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Cytosolic sulfonation of small molecules; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Developmental Biology; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Endogenous sterols; Estrogen biosynthesis; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Fatty acids; Fatty acyl-CoA biosynthesis; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; HATs acetylate histones; Heme degradation; Heme signaling; Hemostasis; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Infectious disease; Intracellular signaling by second messengers; Macroautophagy; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Negative regulation of the PI3K/AKT network; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Platelet homeostasis; Post-translational protein modification; Postsynaptic nicotinic acetylcholine receptors; Potassium Channels; Presynaptic nicotinic acetylcholine receptors; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RORA activates gene expression; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Recycling of bile acids and salts; Regulation of RUNX2 expression and activity; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Translation of Replicase and Assembly of the Replication Transcription Complex; Transmission across Chemical Synapses; Ub-specific processing proteases; Visual phototransduction; Xenobiotics; cGMP effects"}
{"pert_id":"BRD-K18910433","pert_iname":"estradiol","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O","inchi_key":"VOXZDWNPVJITMN-ZBRFXRBCSA-N","target":"ESR1; ESR2; NR1I2","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"5757","chembl_id":"CHEMBL135","molregno":27626,"PubChem_ID":5757,"DrugBank_ID":"DB00783","pref_name":"ESTRADIOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1975,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"estr-","usan_stem_definition":"estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estradiol","MOAclue":"Contraceptive agent; Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist; Contraceptive agent; Estrogen receptor alpha agonist","t_gn_sym":"ATP6; BECN1; BPNT1; CHRNA4; CYP2A6; CYP2B6; CYP2C8; CYP2E1; CYP3A5; CYP3A7; ESR1; ESR2; ESRRA; ESRRB; ESRRG; GPER1; HSD17B1; HSD17B11; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; KCNMA1; NCOA2; NR1I2; SHBG; SULT1A1; SULT1E1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"ESR1; ESR2; NR1I2; ATP6; BECN1; BPNT1; CHRNA4; CYP2A6; CYP2B6; CYP2C8; CYP2E1; CYP3A5; CYP3A7; ESRRA; ESRRB; ESRRG; GPER1; HSD17B1; HSD17B11; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; KCNMA1; NCOA2; SHBG; SULT1A1; SULT1E1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":46,"isLAD":true,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine inhibits contraction of outer hair cells; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Androgen biosynthesis; Arachidonic acid metabolism; Autophagy; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Ca2+ activated K+ channels; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Cytosolic sulfonation of small molecules; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Developmental Biology; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Endogenous sterols; Estrogen biosynthesis; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Fatty acids; Fatty acyl-CoA biosynthesis; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; HATs acetylate histones; Heme degradation; Heme signaling; Hemostasis; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Infectious disease; Intracellular signaling by second messengers; Macroautophagy; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Negative regulation of the PI3K/AKT network; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Platelet homeostasis; Post-translational protein modification; Postsynaptic nicotinic acetylcholine receptors; Potassium Channels; Presynaptic nicotinic acetylcholine receptors; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RORA activates gene expression; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Recycling of bile acids and salts; Regulation of RUNX2 expression and activity; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Translation of Replicase and Assembly of the Replication Transcription Complex; Transmission across Chemical Synapses; Ub-specific processing proteases; Visual phototransduction; Xenobiotics; cGMP effects"}
{"pert_id":"BRD-A18917088","pert_iname":"estradiol","canonical_smiles":"C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC[C@@H]2O","inchi_key":"VOXZDWNPVJITMN-PAOLREHBSA-N","target":"ESR1; ESR2; NR1I2","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"5757","chembl_id":"CHEMBL135","molregno":27626,"PubChem_ID":5757,"DrugBank_ID":"DB00783","pref_name":"ESTRADIOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1975,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"estr-","usan_stem_definition":"estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estradiol","MOAclue":"Contraceptive agent; Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist; Contraceptive agent; Estrogen receptor alpha agonist","t_gn_sym":"ATP6; BECN1; BPNT1; CHRNA4; CYP2A6; CYP2B6; CYP2C8; CYP2E1; CYP3A5; CYP3A7; ESR1; ESR2; ESRRA; ESRRB; ESRRG; GPER1; HSD17B1; HSD17B11; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; KCNMA1; NCOA2; NR1I2; SHBG; SULT1A1; SULT1E1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"ESR1; ESR2; NR1I2; ATP6; BECN1; BPNT1; CHRNA4; CYP2A6; CYP2B6; CYP2C8; CYP2E1; CYP3A5; CYP3A7; ESRRA; ESRRB; ESRRG; GPER1; HSD17B1; HSD17B11; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; KCNMA1; NCOA2; SHBG; SULT1A1; SULT1E1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":46,"isLAD":true,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine inhibits contraction of outer hair cells; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Androgen biosynthesis; Arachidonic acid metabolism; Autophagy; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Ca2+ activated K+ channels; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Cytosolic sulfonation of small molecules; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Developmental Biology; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Endogenous sterols; Estrogen biosynthesis; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Fatty acids; Fatty acyl-CoA biosynthesis; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; HATs acetylate histones; Heme degradation; Heme signaling; Hemostasis; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Infectious disease; Intracellular signaling by second messengers; Macroautophagy; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Negative regulation of the PI3K/AKT network; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Platelet homeostasis; Post-translational protein modification; Postsynaptic nicotinic acetylcholine receptors; Potassium Channels; Presynaptic nicotinic acetylcholine receptors; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RORA activates gene expression; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Recycling of bile acids and salts; Regulation of RUNX2 expression and activity; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Translation of Replicase and Assembly of the Replication Transcription Complex; Transmission across Chemical Synapses; Ub-specific processing proteases; Visual phototransduction; Xenobiotics; cGMP effects"}
{"pert_id":"BRD-A23226398","pert_iname":"estradiol","canonical_smiles":"CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C","inchi_key":"QAHOQNJVHDHYRN-UHFFFAOYSA-N","target":"ESR1; ESR2; NR1I2","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"5757","chembl_id":"CHEMBL135","molregno":27626,"PubChem_ID":5757,"DrugBank_ID":"DB00783","pref_name":"ESTRADIOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1975,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"estr-","usan_stem_definition":"estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estradiol","MOAclue":"Contraceptive agent; Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist; Contraceptive agent; Estrogen receptor alpha agonist","t_gn_sym":"ATP6; BECN1; BPNT1; CHRNA4; CYP2A6; CYP2B6; CYP2C8; CYP2E1; CYP3A5; CYP3A7; ESR1; ESR2; ESRRA; ESRRB; ESRRG; GPER1; HSD17B1; HSD17B11; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; KCNMA1; NCOA2; NR1I2; SHBG; SULT1A1; SULT1E1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"ESR1; ESR2; NR1I2; ATP6; BECN1; BPNT1; CHRNA4; CYP2A6; CYP2B6; CYP2C8; CYP2E1; CYP3A5; CYP3A7; ESRRA; ESRRB; ESRRG; GPER1; HSD17B1; HSD17B11; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; KCNMA1; NCOA2; SHBG; SULT1A1; SULT1E1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":46,"isLAD":true,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine inhibits contraction of outer hair cells; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Androgen biosynthesis; Arachidonic acid metabolism; Autophagy; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Ca2+ activated K+ channels; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Cytosolic sulfonation of small molecules; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Developmental Biology; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Endogenous sterols; Estrogen biosynthesis; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Fatty acids; Fatty acyl-CoA biosynthesis; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; HATs acetylate histones; Heme degradation; Heme signaling; Hemostasis; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Infectious disease; Intracellular signaling by second messengers; Macroautophagy; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Negative regulation of the PI3K/AKT network; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Platelet homeostasis; Post-translational protein modification; Postsynaptic nicotinic acetylcholine receptors; Potassium Channels; Presynaptic nicotinic acetylcholine receptors; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RORA activates gene expression; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Recycling of bile acids and salts; Regulation of RUNX2 expression and activity; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Translation of Replicase and Assembly of the Replication Transcription Complex; Transmission across Chemical Synapses; Ub-specific processing proteases; Visual phototransduction; Xenobiotics; cGMP effects"}
{"pert_id":"BRD-A91452556","pert_iname":"estradiol-cypionate","canonical_smiles":"C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC[C@@H]2OC(=O)CCC1CCCC1","inchi_key":"UOACKFBJUYNSLK-OCTSOESTSA-N","target":"ESR1","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"9403","chembl_id":"CHEMBL1200973","molregno":674924,"PubChem_ID":9403,"DrugBank_ID":"DB13954","pref_name":"ESTRADIOL CYPIONATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1979,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"estr-","usan_stem_definition":"estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estradiol-cypionate","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist; Estrogen receptor alpha agonist","t_gn_sym":"ESR1","mergeTargets":"ESR1","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K17016787","pert_iname":"estriol","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O","inchi_key":"PROQIPRRNZUXQM-ZXXIGWHRSA-N","target":"ESR1; ESR2","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"5756","chembl_id":"CHEMBL193482","molregno":328137,"PubChem_ID":5756,"DrugBank_ID":"DB04573","pref_name":"ESTRIOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"usan_stem":"estr-","usan_stem_definition":"estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor modulator","action_type":"MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estriol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist; Estrogen receptor modulator","t_gn_sym":"ESR1; ESR2; HSD17B1; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; NCOA5; SHBG; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"ESR1; ESR2; HSD17B1; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; NCOA5; SHBG; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":27,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Biological oxidations; Cholesterol biosynthesis; Constitutive Signaling by Aberrant PI3K in Cancer; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen biosynthesis; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; Heme degradation; Intracellular signaling by second messengers; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Phase II - Conjugation of compounds; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Visual phototransduction"}
{"pert_id":"BRD-K32793530","pert_iname":"estriol","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)[C@@H]2O","inchi_key":"PROQIPRRNZUXQM-WJQMWINMSA-N","target":"ESR1; ESR2","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"5756","chembl_id":"CHEMBL193482","molregno":328137,"PubChem_ID":5756,"DrugBank_ID":"DB04573","pref_name":"ESTRIOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"usan_stem":"estr-","usan_stem_definition":"estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor modulator","action_type":"MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estriol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist; Estrogen receptor modulator","t_gn_sym":"ESR1; ESR2; HSD17B1; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; NCOA5; SHBG; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"ESR1; ESR2; HSD17B1; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; NCOA5; SHBG; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":27,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Biological oxidations; Cholesterol biosynthesis; Constitutive Signaling by Aberrant PI3K in Cancer; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen biosynthesis; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; Heme degradation; Intracellular signaling by second messengers; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Phase II - Conjugation of compounds; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Visual phototransduction"}
{"pert_id":"BRD-A18620900","pert_iname":"estriol","canonical_smiles":"C[C@]12CCC3C(CCc4cc(O)ccc34)C1C[C@@H](O)[C@@H]2O","inchi_key":"PROQIPRRNZUXQM-YDGSGPMOSA-N","target":"ESR1; ESR2","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"5756","chembl_id":"CHEMBL193482","molregno":328137,"PubChem_ID":5756,"DrugBank_ID":"DB04573","pref_name":"ESTRIOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"usan_stem":"estr-","usan_stem_definition":"estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor modulator","action_type":"MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estriol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist; Estrogen receptor modulator","t_gn_sym":"ESR1; ESR2; HSD17B1; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; NCOA5; SHBG; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"ESR1; ESR2; HSD17B1; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; NCOA5; SHBG; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":27,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Biological oxidations; Cholesterol biosynthesis; Constitutive Signaling by Aberrant PI3K in Cancer; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen biosynthesis; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; Heme degradation; Intracellular signaling by second messengers; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Phase II - Conjugation of compounds; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Visual phototransduction"}
{"pert_id":"BRD-A88939772","pert_iname":"estriol","canonical_smiles":"CC12CCC3C(CCc4cc(O)ccc34)C2CC(O)C1O","inchi_key":"PROQIPRRNZUXQM-UHFFFAOYSA-N","target":"ESR1; ESR2","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"5756","chembl_id":"CHEMBL193482","molregno":328137,"PubChem_ID":5756,"DrugBank_ID":"DB04573","pref_name":"ESTRIOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"usan_stem":"estr-","usan_stem_definition":"estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor modulator","action_type":"MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estriol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist; Estrogen receptor modulator","t_gn_sym":"ESR1; ESR2; HSD17B1; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; NCOA5; SHBG; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"ESR1; ESR2; HSD17B1; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; NCOA5; SHBG; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":27,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Biological oxidations; Cholesterol biosynthesis; Constitutive Signaling by Aberrant PI3K in Cancer; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen biosynthesis; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; Heme degradation; Intracellular signaling by second messengers; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Phase II - Conjugation of compounds; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Visual phototransduction"}
{"pert_id":"BRD-A84205515","pert_iname":"estriol","canonical_smiles":"COc1ccc2C3CCC4(C)C(O)[C@H](O)CC4C3CCc2c1","inchi_key":"UHQGCIIQUZBJAE-JZJKZLICSA-N","target":"ESR1; ESR2","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"5756","chembl_id":"CHEMBL193482","molregno":328137,"PubChem_ID":5756,"DrugBank_ID":"DB04573","pref_name":"ESTRIOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"usan_stem":"estr-","usan_stem_definition":"estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor modulator","action_type":"MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estriol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist; Estrogen receptor modulator","t_gn_sym":"ESR1; ESR2; HSD17B1; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; NCOA5; SHBG; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"ESR1; ESR2; HSD17B1; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; NCOA5; SHBG; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":27,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Biological oxidations; Cholesterol biosynthesis; Constitutive Signaling by Aberrant PI3K in Cancer; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen biosynthesis; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; Heme degradation; Intracellular signaling by second messengers; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Phase II - Conjugation of compounds; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Visual phototransduction"}
{"pert_id":"BRD-K15236393","pert_iname":"estrone","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O","inchi_key":"DNXHEGUUPJUMQT-DFGXFYAUSA-N","target":"ESR1","MOA":"Estrogen receptor agonist","is_touchstone":0,"pubchem_cid":"5870","chembl_id":"CHEMBL1405","molregno":342897,"PubChem_ID":5870,"DrugBank_ID":"DB00655","pref_name":"ESTRONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1979,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"estr-","usan_stem_definition":"estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estrone","MOAclue":"Estrogen receptor agonist; Estrogenic hormone","mergeMOA":"Estrogen receptor agonist; Estrogenic hormone; Estrogen receptor alpha agonist","t_gn_sym":"AR; BPNT1; CYP19A1; CYP2A6; ESR1; ESR2; HSD17B1; HSD17B11; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; SHBG; SULT1E1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"ESR1; AR; BPNT1; CYP19A1; CYP2A6; ESR2; HSD17B1; HSD17B11; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; SHBG; SULT1E1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":32,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Androgen biosynthesis; Biological oxidations; CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytosolic sulfonation of small molecules; Defective CYP19A1 causes AEXS; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Endogenous sterols; Estrogen biosynthesis; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme degradation; Intracellular signaling by second messengers; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K81839095","pert_iname":"estrone","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O","inchi_key":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","target":"ESR1","MOA":"Estrogen receptor agonist","is_touchstone":0,"pubchem_cid":"5870","chembl_id":"CHEMBL1405","molregno":342897,"PubChem_ID":5870,"DrugBank_ID":"DB00655","pref_name":"ESTRONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1979,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"estr-","usan_stem_definition":"estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estrone","MOAclue":"Estrogen receptor agonist; Estrogenic hormone","mergeMOA":"Estrogen receptor agonist; Estrogenic hormone; Estrogen receptor alpha agonist","t_gn_sym":"AR; BPNT1; CYP19A1; CYP2A6; ESR1; ESR2; HSD17B1; HSD17B11; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; SHBG; SULT1E1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"ESR1; AR; BPNT1; CYP19A1; CYP2A6; ESR2; HSD17B1; HSD17B11; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; SHBG; SULT1E1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":32,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Androgen biosynthesis; Biological oxidations; CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytosolic sulfonation of small molecules; Defective CYP19A1 causes AEXS; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Endogenous sterols; Estrogen biosynthesis; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme degradation; Intracellular signaling by second messengers; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K69743918","pert_iname":"estrone","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@H]1CCC2=O","inchi_key":"DNXHEGUUPJUMQT-KONPQCLYSA-N","target":"ESR1","MOA":"Estrogen receptor agonist","is_touchstone":0,"pubchem_cid":"5870","chembl_id":"CHEMBL1405","molregno":342897,"PubChem_ID":5870,"DrugBank_ID":"DB00655","pref_name":"ESTRONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1979,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"estr-","usan_stem_definition":"estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estrone","MOAclue":"Estrogen receptor agonist; Estrogenic hormone","mergeMOA":"Estrogen receptor agonist; Estrogenic hormone; Estrogen receptor alpha agonist","t_gn_sym":"AR; BPNT1; CYP19A1; CYP2A6; ESR1; ESR2; HSD17B1; HSD17B11; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; SHBG; SULT1E1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"ESR1; AR; BPNT1; CYP19A1; CYP2A6; ESR2; HSD17B1; HSD17B11; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; SHBG; SULT1E1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":32,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Androgen biosynthesis; Biological oxidations; CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytosolic sulfonation of small molecules; Defective CYP19A1 causes AEXS; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Endogenous sterols; Estrogen biosynthesis; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme degradation; Intracellular signaling by second messengers; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-A37959677","pert_iname":"estrone","canonical_smiles":"C[C@]12CCC3C(CCc4cc(O)ccc34)C1CCC2=O","inchi_key":"DNXHEGUUPJUMQT-GUZDXLFXSA-N","target":"ESR1","MOA":"Estrogen receptor agonist","is_touchstone":0,"pubchem_cid":"5870","chembl_id":"CHEMBL1405","molregno":342897,"PubChem_ID":5870,"DrugBank_ID":"DB00655","pref_name":"ESTRONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1979,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"estr-","usan_stem_definition":"estrogens","indication_class":"Estrogen","withdrawn_flag":0,"mechanism_of_action":"Estrogen receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"estrone","MOAclue":"Estrogen receptor agonist; Estrogenic hormone","mergeMOA":"Estrogen receptor agonist; Estrogenic hormone; Estrogen receptor alpha agonist","t_gn_sym":"AR; BPNT1; CYP19A1; CYP2A6; ESR1; ESR2; HSD17B1; HSD17B11; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; SHBG; SULT1E1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","mergeTargets":"ESR1; AR; BPNT1; CYP19A1; CYP2A6; ESR2; HSD17B1; HSD17B11; HSD17B12; HSD17B2; HSD17B6; HSD17B7; HSD17B8; SHBG; SULT1E1; UGT1A1; UGT1A10; UGT1A3; UGT1A4; UGT1A5; UGT1A6; UGT1A7; UGT1A8; UGT1A9; UGT2A2; UGT2A3; UGT2B10; UGT2B11; UGT2B15; UGT2B17; UGT2B4; UGT2B7","Ntar":32,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Androgen biosynthesis; Biological oxidations; CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytosolic sulfonation of small molecules; Defective CYP19A1 causes AEXS; Defective UGT1A1 causes hyperbilirubinemia; Defective UGT1A4 causes hyperbilirubinemia; Deubiquitination; Disease; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Endogenous sterols; Estrogen biosynthesis; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme degradation; Intracellular signaling by second messengers; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of very long-chain fatty acyl-CoAs; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The canonical retinoid cycle in rods (twilight vision); Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K69253806","pert_iname":"hexestrol","canonical_smiles":"CC[C@@H]([C@@H](CC)c1ccc(O)cc1)c1ccc(O)cc1","inchi_key":"PBBGSZCBWVPOOL-HDICACEKSA-N","target":"ESR1","MOA":"Estrogen receptor agonist","is_touchstone":0,"pubchem_cid":"3606","chembl_id":"CHEMBL6615","molregno":401,"PubChem_ID":3606,"pref_name":"HEXESTROL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-estr-","usan_stem_definition":"estrogens","withdrawn_flag":0,"NameAliasMer":"hexestrol","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"AKR1C1; NR1I2; NR1I3","mergeTargets":"ESR1; AKR1C1; NR1I2; NR1I3","Ntar":4,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Visual phototransduction"}
{"pert_id":"BRD-A01078468","pert_iname":"hexestrol","canonical_smiles":"CCC(C(CC)c1ccc(O)cc1)c1ccc(O)cc1","inchi_key":"PBBGSZCBWVPOOL-UHFFFAOYSA-N","target":"ESR1","MOA":"Estrogen receptor agonist","is_touchstone":0,"pubchem_cid":"3606","chembl_id":"CHEMBL6615","molregno":401,"PubChem_ID":3606,"pref_name":"HEXESTROL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-estr-","usan_stem_definition":"estrogens","withdrawn_flag":0,"NameAliasMer":"hexestrol","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"AKR1C1; NR1I2; NR1I3","mergeTargets":"ESR1; AKR1C1; NR1I2; NR1I3","Ntar":4,"isLAD":false,"Target_pathway":"Bile acid and bile salt metabolism; Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Visual phototransduction"}
{"pert_id":"BRD-K35189033","pert_iname":"levonorgestrel","canonical_smiles":"CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C","inchi_key":"WWYNJERNGUHSAO-XUDSTZEESA-N","target":"PGR","MOA":"Estrogen receptor agonist; Progesterone receptor agonist; Progesterone receptor antagonist; Glucocorticoid receptor antagonist","is_touchstone":0,"pubchem_cid":"13109","chembl_id":"CHEMBL1389","molregno":328164,"PubChem_ID":13109,"DrugBank_ID":"DB00367","pref_name":"LEVONORGESTREL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1980,"availability_type":2,"usan_stem":"-estr-; -gest-","usan_stem_definition":"estrogens; progestins","indication_class":"Progestin","withdrawn_flag":0,"mechanism_of_action":"Progesterone receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"levonorgestrel","MOAclue":"Estrogen receptor agonist; Glucocorticoid receptor antagonist; Progesterone receptor agonist; Progesterone receptor antagonist","mergeMOA":"Estrogen receptor agonist; Progesterone receptor agonist; Progesterone receptor antagonist; Glucocorticoid receptor antagonist","t_gn_sym":"AR; CYP2E1; ESR1; PGR; SHBG; SRD5A1","mergeTargets":"PGR; AR; CYP2E1; ESR1; SHBG; SRD5A1","Ntar":6,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Androgen biosynthesis; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Intracellular signaling by second messengers; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases; Xenobiotics"}
{"pert_id":"BRD-K90543092","pert_iname":"levonorgestrel","canonical_smiles":"CC[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]34)[C@H]1CC[C@@]2(O)C#C","inchi_key":"WWYNJERNGUHSAO-ZWMUSQMVSA-N","target":"PGR","MOA":"Estrogen receptor agonist; Progesterone receptor agonist; Progesterone receptor antagonist; Glucocorticoid receptor antagonist","is_touchstone":0,"pubchem_cid":"13109","chembl_id":"CHEMBL1389","molregno":328164,"PubChem_ID":13109,"DrugBank_ID":"DB00367","pref_name":"LEVONORGESTREL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1980,"availability_type":2,"usan_stem":"-estr-; -gest-","usan_stem_definition":"estrogens; progestins","indication_class":"Progestin","withdrawn_flag":0,"mechanism_of_action":"Progesterone receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"levonorgestrel","MOAclue":"Estrogen receptor agonist; Glucocorticoid receptor antagonist; Progesterone receptor agonist; Progesterone receptor antagonist","mergeMOA":"Estrogen receptor agonist; Progesterone receptor agonist; Progesterone receptor antagonist; Glucocorticoid receptor antagonist","t_gn_sym":"AR; CYP2E1; ESR1; PGR; SHBG; SRD5A1","mergeTargets":"PGR; AR; CYP2E1; ESR1; SHBG; SRD5A1","Ntar":6,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Androgen biosynthesis; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Intracellular signaling by second messengers; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases; Xenobiotics"}
{"pert_id":"BRD-K92042497","pert_iname":"mestranol","canonical_smiles":"COc1ccc2[C@@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O)C#C)[C@@H]3CCc2c1","inchi_key":"IMSSROKUHAOUJS-HGJUEJDCSA-N","target":"ESR1","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"12598376","NameAliasMer":"mestranol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"ESR1","mergeTargets":"ESR1","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K31920458","pert_iname":"mestranol","canonical_smiles":"COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1","inchi_key":"IMSSROKUHAOUJS-MJCUULBUSA-N","target":"ESR1","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"12598376","NameAliasMer":"mestranol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"ESR1","mergeTargets":"ESR1","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K10481964","pert_iname":"mestranol","canonical_smiles":"COc1ccc2[C@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1","inchi_key":"IMSSROKUHAOUJS-XKRYSZRTSA-N","target":"ESR1","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"12598376","NameAliasMer":"mestranol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"ESR1","mergeTargets":"ESR1","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-A14798026","pert_iname":"mestranol","canonical_smiles":"COc1ccc2C3CC[C@@]4(C)C(CC[C@@]4(O)C#C)C3CCc2c1","inchi_key":"IMSSROKUHAOUJS-VYJKVFMHSA-N","target":"ESR1","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"12598376","NameAliasMer":"mestranol","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"ESR1","mergeTargets":"ESR1","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K34328244","pert_iname":"MF-101","canonical_smiles":"Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1","inchi_key":"FURUXTVZLHCCNA-AWEZNQCLSA-N","target":"ESR2; XDH","MOA":"Estrogen receptor agonist","NameAliasMer":"MF-101","mergeMOA":"Estrogen receptor agonist","mergeTargets":"ESR2; XDH","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Butyrophilin (BTN) family interactions; Constitutive Signaling by Aberrant PI3K in Cancer; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Intracellular signaling by second messengers; Metabolism; Metabolism of nucleotides; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nucleobase catabolism; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Purine catabolism; RNA Polymerase II Transcription; Signal Transduction; Signaling by Nuclear Receptors"}
{"pert_id":"BRD-K87573634","pert_iname":"propylpyrazole","canonical_smiles":"CCCc1cn(nc1-c1ccc(O)cc1)-c1ccc(O)cc1","inchi_key":"HTMIOGNQDXQXAQ-UHFFFAOYSA-N","target":"ESR1","MOA":"Estrogen receptor agonist","is_touchstone":1,"pubchem_cid":"35027762","NameAliasMer":"propylpyrazole","MOAclue":"Estrogen receptor agonist","mergeMOA":"Estrogen receptor agonist","t_gn_sym":"ESR1","mergeTargets":"ESR1","Ntar":1,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-A22305049","pert_iname":"benfluorex","canonical_smiles":"CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c1ccccc1","inchi_key":"CJAVTWRYCDNHSM-UHFFFAOYSA-N","target":"HMGCR","MOA":"Gluconeogenesis inhibitor","is_touchstone":0,"pubchem_cid":"2318","chembl_id":"CHEMBL400599","molregno":418415,"PubChem_ID":2318,"DrugBank_ID":"DB09022","pref_name":"BENFLUOREX","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1974,"oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"usan_stem":"-orex","usan_stem_definition":"anorexiants","withdrawn_flag":1,"mechanism_of_action":"Acyl coenzyme A:cholesterol acyltransferase 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Benfluorex and its metabolite have a great affinity for hydrophobic domains such us lipid bilayers. Both compounds can be incorporated into cellular membranes and modify their physical and biological properties. As a consequence they inhibit the activity of several membrane-bound enzymes involved with lipid metabolism: Acyl Coenzyme A: cholesterol-acyltransferase , phosphatidate phosphohydrolase and diacylglycerol acyltransferase. Some in vitro experiments focusing on carbohydrate metabolism have suggested that the antihyperglycemicactivity of benfluorex results from a postinsulin binding effect(s).","selectivity_comment":"High affinity to 5-HT2B receptors (TID: 227 /  UniProt ID: P41595) with agonist properties on these receptors. This mechanism is responsible for the induce valvular heart disease caused by benfluorex.","NameAliasMer":"benfluorex","mergeMOA":"Gluconeogenesis inhibitor; Acyl coenzyme A:cholesterol acyltransferase 1 inhibitor","mergeTargets":"HMGCR","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Cholesterol biosynthesis; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Metabolism; Metabolism of lipids; Metabolism of steroids; Nervous system development; PPARA activates gene expression; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha"}
{"pert_id":"BRD-A49225603","pert_iname":"alimemazine","canonical_smiles":"CC(CN(C)C)CN1c2ccccc2Sc2ccccc12","inchi_key":"ZZHLYYDVIOPZBE-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor ligand; Histamine receptor agonist","is_touchstone":1,"pubchem_cid":"5574","chembl_id":"CHEMBL829","molregno":57833,"PubChem_ID":5574,"DrugBank_ID":"DB01246","pref_name":"METHYLPROMAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Antipruritic","withdrawn_flag":0,"NameAliasMer":"alimemazine","MOAclue":"Histamine receptor agonist","mergeMOA":"Histamine receptor ligand; Histamine receptor agonist","t_gn_sym":"HRH1","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-M58473998","pert_iname":"alimemazine","canonical_smiles":"CC(CN(C)C)CN1c2ccccc2Sc3ccccc13.CC(CN(C)C)CN1c2ccccc2Sc3ccccc13","inchi_key":"QVKSGMJGGSXIQM-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor ligand; Histamine receptor agonist","is_touchstone":1,"pubchem_cid":"5574","chembl_id":"CHEMBL829","molregno":57833,"PubChem_ID":5574,"DrugBank_ID":"DB01246","pref_name":"METHYLPROMAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Antipruritic","withdrawn_flag":0,"NameAliasMer":"alimemazine","MOAclue":"Histamine receptor agonist","mergeMOA":"Histamine receptor ligand; Histamine receptor agonist","t_gn_sym":"HRH1","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K28936863","pert_iname":"ketotifen","canonical_smiles":"CN1CCC(CC1)=C1c2ccsc2C(=O)Cc2ccccc12","inchi_key":"ZCVMWBYGMWKGHF-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor ligand; Histamine receptor agonist; Phosphodiesterase inhibitor; Leukotriene receptor antagonist","is_touchstone":1,"pubchem_cid":"3827","chembl_id":"CHEMBL534","molregno":12957,"PubChem_ID":3827,"DrugBank_ID":"DB00920","pref_name":"KETOTIFEN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1979,"availability_type":2,"indication_class":"Anti-Asthmatic","withdrawn_flag":0,"NameAliasMer":"ketotifen","MOAclue":"Histamine receptor agonist; Histamine receptor ligand; Leukotriene receptor antagonist; Phosphodiesterase inhibitor","mergeMOA":"Histamine receptor ligand; Histamine receptor agonist; Phosphodiesterase inhibitor; Leukotriene receptor antagonist","t_gn_sym":"HRH1; PDE4A; PDE4B; PDE4C; PDE4D; PDE7A; PDE7B; PDE8A; PDE8B; PGD","mergeTargets":"HRH1; PDE4A; PDE4B; PDE4C; PDE4D; PDE7A; PDE7B; PDE8A; PDE8B; PGD","Ntar":10,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); DARPP-32 events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Metabolism; Metabolism of carbohydrates; Opioid Signalling; Pentose phosphate pathway; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K16606819","pert_iname":"trimethadione","canonical_smiles":"CN1C(=O)OC(C)(C)C1=O","inchi_key":"IRYJRGCIQBGHIV-UHFFFAOYSA-N","target":"CACNA1G","MOA":"Oxazolidine antiepileptic","is_touchstone":0,"pubchem_cid":"5576","chembl_id":"CHEMBL695","molregno":31804,"PubChem_ID":5576,"DrugBank_ID":"DB00347","pref_name":"TRIMETHADIONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1946,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Anticonvulsant","withdrawn_flag":0,"mechanism_of_action":"Voltage-gated T-type calcium channel blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"trimethadione","mergeMOA":"Oxazolidine antiepileptic; Voltage-gated T-type calcium channel blocker","t_gn_sym":"CACNA1G","mergeTargets":"CACNA1G","Ntar":1,"isLAD":true,"Target_pathway":"Axon guidance; Developmental Biology; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development"}
{"pert_id":"BRD-A32161980","pert_iname":"carbetocin","canonical_smiles":"CCC(C)[C@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(N)=O)C(C)(C)C","inchi_key":"GOANGOSGGZAITB-SVCSGJSHSA-N","target":"OXTR","MOA":"Oxytocin receptor agonist","is_touchstone":1,"pubchem_cid":"73707428","NameAliasMer":"carbetocin","MOAclue":"Oxytocin receptor agonist","mergeMOA":"Oxytocin receptor agonist","t_gn_sym":"OXTR","mergeTargets":"OXTR","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Vasopressin-like receptors"}
{"pert_id":"BRD-K17561142","pert_iname":"amiodarone","canonical_smiles":"CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1","inchi_key":"IYIKLHRQXLHMJQ-UHFFFAOYSA-N","target":"KCNH2","MOA":"Potassium channel blocker","is_touchstone":1,"pubchem_cid":"2157","chembl_id":"CHEMBL633","molregno":27185,"PubChem_ID":2157,"DrugBank_ID":"DB01118","pref_name":"AMIODARONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1985,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"-arone","usan_stem_definition":"antirrhythmics: indicates high iodine content","withdrawn_flag":0,"NameAliasMer":"amiodarone","MOAclue":"Potassium channel blocker","mergeMOA":"Potassium channel blocker","t_gn_sym":"ABCG2; ADRB1; CACNA1H; CACNA2D2; CYP2C8; CYP2C9; DIO3; KCNA7; KCNH2; PPARG; SCN5A; THRA; THRB","mergeTargets":"KCNH2; ABCG2; ADRB1; CACNA1H; CACNA2D2; CYP2C8; CYP2C9; DIO3; KCNA7; PPARG; SCN5A; THRA; THRB","Ntar":13,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Abacavir transmembrane transport; Abacavir transport and metabolism; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Developmental Biology; Disease; Fatty acid metabolism; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Heme biosynthesis; Heme degradation; Infectious disease; Integration of energy metabolism; Interaction between L1 and Ankyrins; Intracellular signaling by second messengers; Iron uptake and transport; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; MECP2 regulates transcription factors; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Post-translational protein modification; Potassium Channels; Presynaptic depolarization and calcium channel opening; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; Regulation of thyroid hormone activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by GPCR; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Thyroxine biosynthesis; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of small molecules; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K87555556","pert_iname":"amiodarone","canonical_smiles":"CCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1","inchi_key":"QMKSCTINHJSWPD-UHFFFAOYSA-N","target":"KCNH2","MOA":"Potassium channel blocker","is_touchstone":1,"pubchem_cid":"2157","chembl_id":"CHEMBL633","molregno":27185,"PubChem_ID":2157,"DrugBank_ID":"DB01118","pref_name":"AMIODARONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1985,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"-arone","usan_stem_definition":"antirrhythmics: indicates high iodine content","withdrawn_flag":0,"NameAliasMer":"amiodarone","MOAclue":"Potassium channel blocker","mergeMOA":"Potassium channel blocker","t_gn_sym":"ABCG2; ADRB1; CACNA1H; CACNA2D2; CYP2C8; CYP2C9; DIO3; KCNA7; KCNH2; PPARG; SCN5A; THRA; THRB","mergeTargets":"KCNH2; ABCG2; ADRB1; CACNA1H; CACNA2D2; CYP2C8; CYP2C9; DIO3; KCNA7; PPARG; SCN5A; THRA; THRB","Ntar":13,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Abacavir transmembrane transport; Abacavir transport and metabolism; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Developmental Biology; Disease; Fatty acid metabolism; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Heme biosynthesis; Heme degradation; Infectious disease; Integration of energy metabolism; Interaction between L1 and Ankyrins; Intracellular signaling by second messengers; Iron uptake and transport; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; MECP2 regulates transcription factors; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Post-translational protein modification; Potassium Channels; Presynaptic depolarization and calcium channel opening; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; Regulation of thyroid hormone activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by GPCR; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Thyroxine biosynthesis; Transcriptional Regulation by MECP2; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of small molecules; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K62427771","pert_iname":"AS-77","canonical_smiles":"O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1","inchi_key":"KINMYBBFQRSVLL-UHFFFAOYSA-N","target":"KCNA3","MOA":"Potassium channel blocker","NameAliasMer":"AS-77","mergeMOA":"Potassium channel blocker","mergeTargets":"KCNA3","Ntar":1,"isLAD":false,"Target_pathway":"Neuronal System; Potassium Channels; Voltage gated Potassium channels"}
{"pert_id":"BRD-K38913877","pert_iname":"azimilide","canonical_smiles":"CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(o3)-c3ccc(Cl)cc3)C2=O)CC1","inchi_key":"MREBEPTUUMTTIA-PCLIKHOPSA-N","target":"KCNH2; KCNQ1","MOA":"Potassium channel blocker","NameAliasMer":"azimilide","mergeMOA":"Potassium channel blocker","t_gn_sym":"KCNA5; KCNE1; KCNH2; KCNQ1","mergeTargets":"KCNH2; KCNQ1; KCNA5; KCNE1","Ntar":4,"isLAD":false,"Target_pathway":"Cardiac conduction; Muscle contraction; Neuronal System; Phase 2 - plateau phase; Phase 3 - rapid repolarisation; Potassium Channels; Voltage gated Potassium channels"}
{"pert_id":"BRD-K52113681","pert_iname":"CP-339818","canonical_smiles":"CCCCCN=c1ccn(Cc2ccccc2)c2ccccc12","inchi_key":"MMGAVKCAGQCFHS-UHFFFAOYSA-N","target":"KCNA3","MOA":"Potassium channel blocker","NameAliasMer":"CP-339818","mergeMOA":"Potassium channel blocker","mergeTargets":"KCNA3","Ntar":1,"isLAD":false,"Target_pathway":"Neuronal System; Potassium Channels; Voltage gated Potassium channels"}
{"pert_id":"BRD-K22482860","pert_iname":"dalfampridine","canonical_smiles":"Nc1ccncc1","inchi_key":"NUKYPUAOHBNCPY-UHFFFAOYSA-N","target":"KCNA1; KCNA2; KCNA3; KCNA4; KCNA5; KCNA6; KCNA7; KCNA10; KCNB1; KCNC1; KCNC2; KCNC3; KCND1; KCND2; KCND3; KCNB2","MOA":"Potassium channel blocker","NameAliasMer":"dalfampridine","mergeMOA":"Potassium channel blocker","t_gn_sym":"KCNA1; KCNA10; KCNA2; KCNA3; KCNA4; KCNA5; KCNA6; KCNA7; KCNB1; KCNB2; KCNC1; KCNC2; KCNC3; KCND1; KCND2; KCND3","mergeTargets":"KCNA1; KCNA2; KCNA3; KCNA4; KCNA5; KCNA6; KCNA7; KCNA10; KCNB1; KCNC1; KCNC2; KCNC3; KCND1; KCND2; KCND3; KCNB2","Ntar":16,"isLAD":false,"Target_pathway":"Cardiac conduction; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Integration of energy metabolism; Metabolism; Muscle contraction; Neuronal System; Phase 1 - inactivation of fast Na+ channels; Potassium Channels; Regulation of insulin secretion; Voltage gated Potassium channels"}
{"pert_id":"BRD-K86887724","pert_iname":"dofetilide","canonical_smiles":"CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1","inchi_key":"IXTMWRCNAAVVAI-UHFFFAOYSA-N","target":"KCNH2","MOA":"Potassium channel blocker","is_touchstone":1,"pubchem_cid":"71329","chembl_id":"CHEMBL473","molregno":5638,"PubChem_ID":71329,"DrugBank_ID":"DB00204","pref_name":"DOFETILIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1993,"availability_type":1,"usan_stem":"-ilide","usan_stem_definition":"class III antiarrhythmic agents","indication_class":"Cardiac Depressant (anti-arrhythmic)","withdrawn_flag":0,"mechanism_of_action":"HERG blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dofetilide","MOAclue":"Potassium channel blocker","mergeMOA":"Potassium channel blocker; HERG blocker","t_gn_sym":"KCNH1; KCNH2; KCNH5; KCNJ12; KCNK2","mergeTargets":"KCNH2; KCNH1; KCNH5; KCNJ12; KCNK2","Ntar":5,"isLAD":true,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Cardiac conduction; Classical Kir channels; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 3 - rapid repolarisation; Phase 4 - resting membrane potential; Potassium Channels; TWIK related potassium channel (TREK); Tandem pore domain potassium channels; Transmission across Chemical Synapses; Voltage gated Potassium channels"}
{"pert_id":"BRD-A46179541","pert_iname":"doxapram","canonical_smiles":"CCN1CC(CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1","inchi_key":"XFDJYSQDBULQSI-UHFFFAOYSA-N","target":"KCNK3; KCNK9","MOA":"Potassium channel blocker","is_touchstone":1,"pubchem_cid":"3156","chembl_id":"CHEMBL1754","molregno":581848,"PubChem_ID":3156,"DrugBank_ID":"DB00561","pref_name":"DOXAPRAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1965,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"indication_class":"Stimulant (respiratory)","withdrawn_flag":0,"NameAliasMer":"doxapram","MOAclue":"Potassium channel blocker","mergeMOA":"Potassium channel blocker","t_gn_sym":"KCNK3; KCNK9","mergeTargets":"KCNK3; KCNK9","Ntar":2,"isLAD":false,"Target_pathway":"Cardiac conduction; Muscle contraction; Neuronal System; Phase 4 - resting membrane potential; Potassium Channels; TWIK-releated acid-sensitive K+ channel (TASK); Tandem pore domain potassium channels"}
{"pert_id":"BRD-K99922388","pert_iname":"DPO-1","canonical_smiles":"CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1P(=O)(c1ccccc1)c1ccccc1","inchi_key":"BPCNGVCAHAIZEE-COPCDDAFSA-N","target":"KCNA5","MOA":"Potassium channel blocker","is_touchstone":1,"pubchem_cid":"21678144","chembl_id":"CHEMBL1088844","molregno":622251,"PubChem_ID":21678144,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DPO-1","MOAclue":"Potassium channel blocker","mergeMOA":"Potassium channel blocker","t_gn_sym":"KCNA5","mergeTargets":"KCNA5","Ntar":1,"isLAD":false,"Target_pathway":"Neuronal System; Potassium Channels; Voltage gated Potassium channels"}
{"pert_id":"BRD-K41713976","pert_iname":"E-4031","canonical_smiles":"Cc1cccc(CCN2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1","inchi_key":"SRUISGSHWFJION-UHFFFAOYSA-N","target":"KCNH2","MOA":"Potassium channel blocker","is_touchstone":1,"pubchem_cid":"3185","chembl_id":"CHEMBL327980","molregno":152611,"PubChem_ID":3185,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"E-4031","MOAclue":"Potassium channel blocker","mergeMOA":"Potassium channel blocker","t_gn_sym":"KCNH1; KCNH2","mergeTargets":"KCNH2; KCNH1","Ntar":2,"isLAD":false,"Target_pathway":"Cardiac conduction; Muscle contraction; Neuronal System; Phase 3 - rapid repolarisation; Potassium Channels; Voltage gated Potassium channels"}
{"pert_id":"BRD-A74391928","pert_iname":"ibutilide","canonical_smiles":"CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1","inchi_key":"ALOBUEHUHMBRLE-UHFFFAOYSA-N","target":"KCNH2; CACNA1C","MOA":"Potassium channel blocker","is_touchstone":0,"pubchem_cid":"73707513","NameAliasMer":"ibutilide","mergeMOA":"Potassium channel blocker","t_gn_sym":"CACNA1C; CACNA2D1; CACNB1; CACNG1; KCNH2; KCNH6; KCNH7; KCNJ11; KCNK1; KCNK6","mergeTargets":"KCNH2; CACNA1C; CACNA2D1; CACNB1; CACNG1; KCNH6; KCNH7; KCNJ11; KCNK1; KCNK6","Ntar":10,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Developmental Biology; Disease; Disorders of transmembrane transporters; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase 3 - rapid repolarisation; Phase 4 - resting membrane potential; Potassium Channels; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Tandem of pore domain in a weak inwardly rectifying K+ channels (TWIK); Tandem pore domain potassium channels; Transmission across Chemical Synapses; Transport of small molecules; Voltage gated Potassium channels"}
{"pert_id":"BRD-M56587789","pert_iname":"ibutilide","canonical_smiles":"CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1","inchi_key":"HECQGWSAKVGEID-UHFFFAOYSA-N","target":"KCNH2; CACNA1C","MOA":"Potassium channel blocker","is_touchstone":0,"pubchem_cid":"73707513","NameAliasMer":"ibutilide","mergeMOA":"Potassium channel blocker","t_gn_sym":"CACNA1C; CACNA2D1; CACNB1; CACNG1; KCNH2; KCNH6; KCNH7; KCNJ11; KCNK1; KCNK6","mergeTargets":"KCNH2; CACNA1C; CACNA2D1; CACNB1; CACNG1; KCNH6; KCNH7; KCNJ11; KCNK1; KCNK6","Ntar":10,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Developmental Biology; Disease; Disorders of transmembrane transporters; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase 3 - rapid repolarisation; Phase 4 - resting membrane potential; Potassium Channels; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Tandem of pore domain in a weak inwardly rectifying K+ channels (TWIK); Tandem pore domain potassium channels; Transmission across Chemical Synapses; Transport of small molecules; Voltage gated Potassium channels"}
{"pert_id":"BRD-K59332007","pert_iname":"linopirdine","canonical_smiles":"O=C1N(c2ccccc2C1(Cc1ccncc1)Cc1ccncc1)c1ccccc1","inchi_key":"YEJCDKJIEMIWRQ-UHFFFAOYSA-N","target":"KCNQ2; KCNQ3","MOA":"Potassium channel blocker","is_touchstone":1,"pubchem_cid":"3932","chembl_id":"CHEMBL319111","molregno":161596,"PubChem_ID":3932,"DrugBank_ID":"DB13806","pref_name":"LINOPIRDINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1992,"usan_stem":"-pirdine","usan_stem_definition":"5-HT6 inhibitors","indication_class":"Alzheimer's Disease Treatment (cognition enhancer)","withdrawn_flag":0,"NameAliasMer":"linopirdine","MOAclue":"Potassium channel blocker","mergeMOA":"Potassium channel blocker","t_gn_sym":"KCNQ2; KCNQ3; KCNQ4; KCNQ5","mergeTargets":"KCNQ2; KCNQ3; KCNQ4; KCNQ5","Ntar":4,"isLAD":false,"Target_pathway":"Axon guidance; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Nervous system development; Neuronal System; Potassium Channels; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Voltage gated Potassium channels"}
{"pert_id":"BRD-K31987754","pert_iname":"oleylethanolamide","canonical_smiles":"CCCCCCCCC=CCCCCCCCC(=O)NCCO","inchi_key":"BOWVQLFMWHZBEF-UHFFFAOYSA-N","target":"GPR119","MOA":"Potassium channel blocker; Cannabinoid receptor agonist; Glucose dependent insulinotropic receptor agonist","is_touchstone":1,"pubchem_cid":"5283454","chembl_id":"CHEMBL280065","molregno":16103,"PubChem_ID":5283454,"pref_name":"OLEOYLETHANOLAMIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"oleylethanolamide","MOAclue":"Cannabinoid receptor agonist; Potassium channel blocker; Glucose dependent insulinotropic receptor agonist","mergeMOA":"Potassium channel blocker; Cannabinoid receptor agonist; Glucose dependent insulinotropic receptor agonist","t_gn_sym":"CNR1; GPR119; GPR55; KCND3; PPARA","mergeTargets":"GPR119; CNR1; GPR55; KCND3; PPARA","Ntar":5,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Cardiac conduction; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytoprotection by HMOX1; Developmental Biology; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Incretin synthesis, secretion, and inactivation; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Muscle contraction; Neuronal System; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Peptide hormone metabolism; Phase 1 - inactivation of fast Na+ channels; Post-translational protein modification; Potassium Channels; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP); Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation; Voltage gated Potassium channels"}
{"pert_id":"BRD-K38251852","pert_iname":"paxilline","canonical_smiles":"CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c6ccccc56)CC[C@@]3(O)C2=CC1=O","inchi_key":"ACNHBCIZLNNLRS-UBGQALKQSA-N","target":"KCNMA1","MOA":"Potassium channel blocker","is_touchstone":1,"pubchem_cid":"105008","chembl_id":"CHEMBL410063","molregno":430048,"PubChem_ID":105008,"pref_name":"PAXILLINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"paxilline","MOAclue":"Potassium channel blocker","mergeMOA":"Potassium channel blocker","t_gn_sym":"ABCA1; KCNMA1; NR1H3","mergeTargets":"KCNMA1; ABCA1; NR1H3","Ntar":3,"isLAD":true,"Target_pathway":"ABC transporter disorders; Acetylcholine inhibits contraction of outer hair cells; Ca2+ activated K+ channels; Defective ABCA1 causes TGD; Disease; Disorders of transmembrane transporters; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; Hemostasis; Metabolism; Metabolism of lipids; Metabolism of proteins; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Neuronal System; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; PPARA activates gene expression; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Platelet homeostasis; Post-translational protein modification; Potassium Channels; RNA Polymerase II Transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Signal Transduction; Signaling by Nuclear Receptors; Transport of small molecules; VLDLR internalisation and degradation; cGMP effects"}
{"pert_id":"BRD-K52405437","pert_iname":"penitrem-a","canonical_smiles":"C[C@]12[C@@H](CC[C@@]3(O)[C@@]45O[C@@H]4[C@@H](O)[C@H](O[C@H]5CC[C@]13C)C(O)=O)[C@@H]1OC(C)(C)[C@H]3C[C@@H]4C(=C)Cc5c(Cl)cc6[nH]c2c1c6c5[C@]34O","inchi_key":"UQZQZNKGIUPTGP-DNOATVEHSA-N","target":"KCNMA1","MOA":"Potassium channel blocker","is_touchstone":1,"pubchem_cid":"4732","NameAliasMer":"penitrem-a","MOAclue":"Potassium channel blocker","mergeMOA":"Potassium channel blocker","t_gn_sym":"KCNMA1","mergeTargets":"KCNMA1","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine inhibits contraction of outer hair cells; Ca2+ activated K+ channels; Hemostasis; Neuronal System; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; Potassium Channels; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; cGMP effects"}
{"pert_id":"BRD-K03842655","pert_iname":"penitrem-a","canonical_smiles":"CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@@]52O[C@@H]5[C@H]1O)[C@@H]6OC(C)(C)[C@H]7C[C@@H]8C(=C)Cc9c(Cl)cc%10[nH]c4c6c%10c9[C@@]87O","inchi_key":"JDUWHZOLEDOQSR-JKPSMKLGSA-N","target":"KCNMA1","MOA":"Potassium channel blocker","is_touchstone":1,"pubchem_cid":"4732","NameAliasMer":"penitrem-a","MOAclue":"Potassium channel blocker","mergeMOA":"Potassium channel blocker","t_gn_sym":"KCNMA1","mergeTargets":"KCNMA1","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine inhibits contraction of outer hair cells; Ca2+ activated K+ channels; Hemostasis; Neuronal System; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; Potassium Channels; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; cGMP effects"}
{"pert_id":"BRD-K19741547","pert_iname":"vernakalant","canonical_smiles":"COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC","inchi_key":"VBHQKCBVWWUUKN-KZNAEPCWSA-N","target":"KCNA5","MOA":"Potassium channel blocker","NameAliasMer":"vernakalant","mergeMOA":"Potassium channel blocker","t_gn_sym":"KCNA5; KCND3; KCNH2; SCN5A","mergeTargets":"KCNA5; KCND3; KCNH2; SCN5A","Ntar":4,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 1 - inactivation of fast Na+ channels; Phase 3 - rapid repolarisation; Potassium Channels; Voltage gated Potassium channels"}
{"pert_id":"BRD-K42748308","pert_iname":"XE-991","canonical_smiles":"O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc12","inchi_key":"KHJFBUUFMUBONL-UHFFFAOYSA-N","target":"KCNQ1; KCNQ2; KCNQ3","MOA":"Potassium channel blocker","is_touchstone":1,"pubchem_cid":"656732","chembl_id":"CHEMBL342375","molregno":234661,"PubChem_ID":656732,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"XE-991","MOAclue":"Potassium channel blocker","mergeMOA":"Potassium channel blocker","t_gn_sym":"KCNQ1; KCNQ2; KCNQ3; KCNQ4; KCNQ5","mergeTargets":"KCNQ1; KCNQ2; KCNQ3; KCNQ4; KCNQ5","Ntar":5,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Neuronal System; Phase 2 - plateau phase; Phase 3 - rapid repolarisation; Potassium Channels; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Voltage gated Potassium channels"}
{"pert_id":"BRD-K93176058","pert_iname":"AC-55649","canonical_smiles":"CCCCCCCCc1ccc(cc1)-c1ccc(cc1)C(O)=O","inchi_key":"HXBKPYIEQLLNBK-UHFFFAOYSA-N","target":"RARA; RARB","MOA":"Retinoid receptor agonist","is_touchstone":1,"pubchem_cid":"1714884","chembl_id":"CHEMBL425027","molregno":331906,"PubChem_ID":1714884,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AC-55649","MOAclue":"Retinoid receptor agonist","mergeMOA":"Retinoid receptor agonist","t_gn_sym":"RARA; RARB","mergeTargets":"RARA; RARB","Ntar":2,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Transcriptional regulation of granulopoiesis"}
{"pert_id":"BRD-K62012036","pert_iname":"acitretin","canonical_smiles":"COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(O)=O)c(C)c1C","inchi_key":"IHUNBGSDBOWDMA-AQFIFDHZSA-N","target":"RARA; RXRG","MOA":"Retinoid receptor agonist","is_touchstone":1,"pubchem_cid":"5284513","chembl_id":"CHEMBL1131","molregno":169652,"PubChem_ID":5284513,"DrugBank_ID":"DB00459","pref_name":"ACITRETIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"-retin","usan_stem_definition":"retinol derivatives","indication_class":"Antipsoriatic","withdrawn_flag":0,"mechanism_of_action":"Retinoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Precise mechanism uncertain. RARG/RXRA are predominant forms in skin","NameAliasMer":"acitretin","MOAclue":"Retinoid receptor agonist","mergeMOA":"Retinoid receptor agonist","t_gn_sym":"CRABP1; RARA; RARB; RARG; RBP1; RXRA; RXRB; RXRG; STAT3","mergeTargets":"RARA; RXRG; CRABP1; RARB; RARG; RBP1; RXRA; RXRB; STAT3","Ntar":9,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Apoptosis; Association of TriC/CCT with target proteins during biosynthesis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Carnitine metabolism; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Disease; Diseases associated with visual transduction; Diseases of signal transduction by growth factor receptors and second messengers; Diseases of the neuronal system; Downstream signal transduction; Endogenous sterols; FGFR1 mutant receptor activation; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; Heme signaling; Immune System; Inactivation of CSF3 (G-CSF) signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-35 Signalling; Interleukin-37 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; Intrinsic Pathway for Apoptosis; MET activates STAT3; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Nuclear events stimulated by ALK signaling in cancer; Organelle biogenesis and maintenance; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PPARA activates gene expression; PTK6 Activates STAT3; Phase I - Functionalization of compounds; Post-translational protein modification; Programmed Cell Death; Protein folding; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RA biosynthesis pathway; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; Retinoid cycle disease events; Retinoid metabolism and transport; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by CSF3 (G-CSF); Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by SCF-KIT; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signalling to STAT3; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The canonical retinoid cycle in rods (twilight vision); The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of pluripotent stem cells; Transcriptional regulation of white adipocyte differentiation; Visual phototransduction"}
{"pert_id":"BRD-K90699611","pert_iname":"acitretin","canonical_smiles":"COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(O)=O)c(C)c1C","inchi_key":"IHUNBGSDBOWDMA-UHFFFAOYSA-N","target":"RARA; RXRG","MOA":"Retinoid receptor agonist","is_touchstone":1,"pubchem_cid":"5284513","chembl_id":"CHEMBL1131","molregno":169652,"PubChem_ID":5284513,"DrugBank_ID":"DB00459","pref_name":"ACITRETIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"-retin","usan_stem_definition":"retinol derivatives","indication_class":"Antipsoriatic","withdrawn_flag":0,"mechanism_of_action":"Retinoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Precise mechanism uncertain. RARG/RXRA are predominant forms in skin","NameAliasMer":"acitretin","MOAclue":"Retinoid receptor agonist","mergeMOA":"Retinoid receptor agonist","t_gn_sym":"CRABP1; RARA; RARB; RARG; RBP1; RXRA; RXRB; RXRG; STAT3","mergeTargets":"RARA; RXRG; CRABP1; RARB; RARG; RBP1; RXRA; RXRB; STAT3","Ntar":9,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Apoptosis; Association of TriC/CCT with target proteins during biosynthesis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Carnitine metabolism; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Disease; Diseases associated with visual transduction; Diseases of signal transduction by growth factor receptors and second messengers; Diseases of the neuronal system; Downstream signal transduction; Endogenous sterols; FGFR1 mutant receptor activation; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; Heme signaling; Immune System; Inactivation of CSF3 (G-CSF) signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-20 family signaling; Interleukin-21 signaling; Interleukin-23 signaling; Interleukin-27 signaling; Interleukin-35 Signalling; Interleukin-37 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Interleukin-7 signaling; Interleukin-9 signaling; Intrinsic Pathway for Apoptosis; MET activates STAT3; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Nuclear events stimulated by ALK signaling in cancer; Organelle biogenesis and maintenance; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; PPARA activates gene expression; PTK6 Activates STAT3; Phase I - Functionalization of compounds; Post-translational protein modification; Programmed Cell Death; Protein folding; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RA biosynthesis pathway; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; Retinoid cycle disease events; Retinoid metabolism and transport; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by CSF3 (G-CSF); Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Leptin; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by SCF-KIT; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signalling to STAT3; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The canonical retinoid cycle in rods (twilight vision); The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of pluripotent stem cells; Transcriptional regulation of white adipocyte differentiation; Visual phototransduction"}
{"pert_id":"BRD-K33127281","pert_iname":"adapalene","canonical_smiles":"COc1ccc(cc1C12CC3CC(CC(C3)C1)C2)-c1ccc2cc(ccc2c1)C(O)=O","inchi_key":"LZCDAPDGXCYOEH-UHFFFAOYSA-N","target":"RARA; RARB; RARG","MOA":"Retinoid receptor agonist","is_touchstone":0,"pubchem_cid":"60164","chembl_id":"CHEMBL1265","molregno":244450,"PubChem_ID":60164,"DrugBank_ID":"DB00210","pref_name":"ADAPALENE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1991,"availability_type":2,"indication_class":"Anti-Acne","withdrawn_flag":0,"mechanism_of_action":"Retinoic acid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"RARG/RXRA are predominant forms in skin","selectivity_comment":"Binds with higher affinity to RARB+RARG","NameAliasMer":"adapalene","mergeMOA":"Retinoid receptor agonist; Retinoic acid receptor agonist","t_gn_sym":"CRABP2; RARA; RARB; RARG; RXRA; RXRB; RXRG","mergeTargets":"RARA; RARB; RARG; CRABP2; RXRA; RXRB; RXRG","Ntar":7,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; Endogenous sterols; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K00152668","pert_iname":"adarotene","canonical_smiles":"OC(=O)C=Cc1ccc(cc1)-c1ccc(O)c(c1)C12CC3CC(CC(C3)C1)C2","inchi_key":"QAWBIEIZDDIEMW-FPYGCLRLSA-N","target":"RARB; RARG","MOA":"Retinoid receptor agonist","NameAliasMer":"adarotene","mergeMOA":"Retinoid receptor agonist","mergeTargets":"RARB; RARG","Ntar":2,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Nuclear Receptor transcription pathway; RNA Polymerase II Transcription; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid"}
{"pert_id":"BRD-K35483542","pert_iname":"alitretinoin","canonical_smiles":"C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C/C1=C(C)CCCC1(C)C","inchi_key":"SHGAZHPCJJPHSC-ZVCIMWCZSA-N","target":"RARA; RARB; RARG; RXRA; RXRB; RXRG","MOA":"Retinoid receptor agonist","is_touchstone":1,"pubchem_cid":"449171","chembl_id":"CHEMBL705","molregno":33216,"PubChem_ID":449171,"DrugBank_ID":"DB00523","pref_name":"ALITRETINOIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":0,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1998,"availability_type":1,"usan_stem":"-retin-","usan_stem_definition":"retinol derivatives","withdrawn_flag":0,"mechanism_of_action":"Retinoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"alitretinoin","MOAclue":"Retinoid receptor agonist","mergeMOA":"Retinoid receptor agonist","t_gn_sym":"ABCA1; ALDH1A1; ALDH1A2; AOX1; CYP26C1; CYP2C8; CYP3A7; IGFBP3; PSG5; RARA; RARB; RARG; RXRA; RXRB; RXRG; VKORC1","mergeTargets":"RARA; RARB; RARG; RXRA; RXRB; RXRG; ABCA1; ALDH1A1; ALDH1A2; AOX1; CYP26C1; CYP2C8; CYP3A7; IGFBP3; PSG5; VKORC1","Ntar":16,"isLAD":false,"Target_pathway":"ABC transporter disorders; Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Carnitine metabolism; Cell surface interactions at the vascular wall; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective ABCA1 causes TGD; Defective CYP26C1 causes FFDD4; Developmental Biology; Disease; Diseases of metabolism; Disorders of transmembrane transporters; Endogenous sterols; Ethanol oxidation; Fatty acid metabolism; Fructose catabolism; Fructose metabolism; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; Heme signaling; Hemostasis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamin K; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Post-translational protein modification; Post-translational protein phosphorylation; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RA biosynthesis pathway; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of Death Receptors and Ligands; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; Vitamins; Vitamins B6 activation to pyridoxal phosphate; Xenobiotics"}
{"pert_id":"BRD-K06854232","pert_iname":"AM-580","canonical_smiles":"CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O","inchi_key":"SZWKGOZKRMMLAJ-UHFFFAOYSA-N","target":"RARA","MOA":"Retinoid receptor agonist","is_touchstone":1,"pubchem_cid":"2126","chembl_id":"CHEMBL69367","molregno":109312,"PubChem_ID":2126,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AM-580","MOAclue":"Retinoid receptor agonist","mergeMOA":"Retinoid receptor agonist","t_gn_sym":"RARA","mergeTargets":"RARA","Ntar":1,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Transcriptional regulation of granulopoiesis"}
{"pert_id":"BRD-K92441787","pert_iname":"bexarotene","canonical_smiles":"Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C","inchi_key":"NAVMQTYZDKMPEU-UHFFFAOYSA-N","target":"RXRA; RXRB; RXRG","MOA":"Retinoid receptor agonist","NameAliasMer":"bexarotene","mergeMOA":"Retinoid receptor agonist","t_gn_sym":"RARA; RXRA; RXRB; RXRG","mergeTargets":"RXRA; RXRB; RXRG; RARA","Ntar":4,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; Endogenous sterols; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K09619322","pert_iname":"CD-1530","canonical_smiles":"OC(=O)c1ccc(cc1)-c1ccc2cc(O)c(cc2c1)C12CC3CC(CC(C3)C1)C2","inchi_key":"VCQGNUWOMLYNNG-UHFFFAOYSA-N","target":"RARG","MOA":"Retinoid receptor agonist","is_touchstone":0,"pubchem_cid":"24868309","chembl_id":"CHEMBL1434137","molregno":858021,"PubChem_ID":24868309,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CD-1530","mergeMOA":"Retinoid receptor agonist","mergeTargets":"RARG","Ntar":1,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Nuclear Receptor transcription pathway; RNA Polymerase II Transcription; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid"}
{"pert_id":"BRD-K25737009","pert_iname":"CD-1530","canonical_smiles":"OC(=O)c1ccc(cc1)c2ccc3cc(c(O)cc3c2)C4(CC5CC6CC(C5)C4)C6","inchi_key":"YSGDXEKQTNMRQN-UHFFFAOYSA-N","target":"RARG","MOA":"Retinoid receptor agonist","is_touchstone":0,"pubchem_cid":"24868309","chembl_id":"CHEMBL1434137","molregno":858021,"PubChem_ID":24868309,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CD-1530","mergeMOA":"Retinoid receptor agonist","mergeTargets":"RARG","Ntar":1,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Nuclear Receptor transcription pathway; RNA Polymerase II Transcription; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid"}
{"pert_id":"BRD-K28907958","pert_iname":"CD-437","canonical_smiles":"OC(=O)c1ccc2cc(ccc2c1)-c1ccc(O)c(c1)C12CC3CC(CC(C3)C1)C2","inchi_key":"LDGIHZJOIQSHPB-UHFFFAOYSA-N","target":"RARG","MOA":"Retinoid receptor agonist","is_touchstone":1,"pubchem_cid":"135411","chembl_id":"CHEMBL1180","molregno":194481,"PubChem_ID":135411,"pref_name":"O-DEMETHYLATED ADAPALENE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CD-437","MOAclue":"Retinoid receptor agonist","mergeMOA":"Retinoid receptor agonist","t_gn_sym":"RARG","mergeTargets":"RARG","Ntar":1,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Nuclear Receptor transcription pathway; RNA Polymerase II Transcription; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid"}
{"pert_id":"BRD-K76723084","pert_iname":"isotretinoin","canonical_smiles":"CC(/C=C/C1=C(C)CCCC1(C)C)=CC=CC(C)=C/C(O)=O","inchi_key":"SHGAZHPCJJPHSC-XFYACQKRSA-N","target":"RARA; RARB; RARG","MOA":"Retinoid receptor agonist","is_touchstone":1,"pubchem_cid":"5282379","chembl_id":"CHEMBL547","molregno":13928,"PubChem_ID":5282379,"DrugBank_ID":"DB00982","pref_name":"ISOTRETINOIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1979,"availability_type":1,"usan_stem":"-retin-","usan_stem_definition":"retinol derivatives","indication_class":"Keratolytic","withdrawn_flag":0,"mechanism_of_action":"Retinoic acid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Prodrug. RARG/RXRA are predominant forms in skin","NameAliasMer":"isotretinoin","MOAclue":"Retinoid receptor agonist","mergeMOA":"Retinoid receptor agonist; Retinoic acid receptor agonist","t_gn_sym":"CYP2B6; CYP2C8; CYP3A5; CYP3A7; NR2C2; PPARD; RARA; RARB; RARG; RORB; RORC","mergeTargets":"RARA; RARB; RARG; CYP2B6; CYP2C8; CYP3A5; CYP3A7; NR2C2; PPARD; RORB; RORC","Ntar":11,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Carnitine metabolism; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Developmental Biology; Fatty acid metabolism; Fatty acids; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RUNX3 Regulates Immune Response and Cell Migration; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); The citric acid (TCA) cycle and respiratory electron transport; Transcriptional regulation by RUNX3; Transcriptional regulation of granulopoiesis; Xenobiotics"}
{"pert_id":"BRD-K06593056","pert_iname":"LE-135","canonical_smiles":"CN1c2cc3c(cc2N=C(c2ccc(cc2)C(O)=O)c2ccccc12)C(C)(C)CCC3(C)C","inchi_key":"YZZAIQOVMHVWBS-UHFFFAOYSA-N","target":"RARB","MOA":"Retinoid receptor agonist","is_touchstone":1,"pubchem_cid":"10410894","chembl_id":"CHEMBL37708","molregno":54518,"PubChem_ID":10410894,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LE-135","MOAclue":"Retinoid receptor agonist","mergeMOA":"Retinoid receptor agonist","t_gn_sym":"RARB","mergeTargets":"RARB","Ntar":1,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Nuclear Receptor transcription pathway; RNA Polymerase II Transcription; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid"}
{"pert_id":"BRD-A41145729","pert_iname":"methoprene-acid","canonical_smiles":"COC(C)(C)CCCC(C)C/C=C/C(=C/C(=O)O)/C","inchi_key":"MNYBEULOKRVZKY-TZOAMJEDSA-N","target":"RXRA","MOA":"Retinoid receptor agonist","is_touchstone":1,"pubchem_cid":"5353760","chembl_id":"CHEMBL289635","molregno":52577,"PubChem_ID":5353760,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"methoprene-acid","MOAclue":"Retinoid receptor agonist","mergeMOA":"Retinoid receptor agonist","t_gn_sym":"NCOA2; NR1H3; RXRA; RXRB","mergeTargets":"RXRA; NCOA2; NR1H3; RXRB","Ntar":4,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; HATs acetylate histones; Heme signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; VLDLR internalisation and degradation"}
{"pert_id":"BRD-K83794243","pert_iname":"palovarotene","canonical_smiles":"CC1(C)CCC(C)(C)c2cc(C=Cc3ccc(cc3)C(O)=O)c(Cn3cccn3)cc12","inchi_key":"YTFHCXIPDIHOIA-DHZHZOJOSA-N","target":"RARG","MOA":"Retinoid receptor agonist","NameAliasMer":"palovarotene","mergeMOA":"Retinoid receptor agonist","mergeTargets":"RARG","Ntar":1,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Nuclear Receptor transcription pathway; RNA Polymerase II Transcription; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid"}
{"pert_id":"BRD-K51290057","pert_iname":"SA-792709","canonical_smiles":"CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)C=Cc2ccc(cc2)C(=O)O","inchi_key":"FOUVTBKPJRMLPE-UHFFFAOYSA-N","target":"RARA; RARB","MOA":"Retinoid receptor agonist","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"SA-792709","MOAclue":"Retinoid receptor agonist","mergeMOA":"Retinoid receptor agonist","t_gn_sym":"RARA; RARB","mergeTargets":"RARA; RARB","Ntar":2,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Transcriptional regulation of granulopoiesis"}
{"pert_id":"BRD-K36627727","pert_iname":"tamibarotene","canonical_smiles":"CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12","inchi_key":"MUTNCGKQJGXKEM-UHFFFAOYSA-N","target":"RARA; RARB","MOA":"Retinoid receptor agonist","is_touchstone":1,"pubchem_cid":"108143","chembl_id":"CHEMBL25202","molregno":33589,"PubChem_ID":108143,"DrugBank_ID":"DB04942","pref_name":"TAMIBAROTENE","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-arotene","usan_stem_definition":"arotinoid derivatives","withdrawn_flag":0,"mechanism_of_action":"Retinoic acid receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"tamibarotene","MOAclue":"Retinoid receptor agonist","mergeMOA":"Retinoid receptor agonist; Retinoic acid receptor alpha agonist","t_gn_sym":"CRABP1; CRABP2; RARA; RARB","mergeTargets":"RARA; RARB; CRABP1; CRABP2","Ntar":4,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RA biosynthesis pathway; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Transcriptional regulation of granulopoiesis"}
{"pert_id":"BRD-K76841105","pert_iname":"tazarotene","canonical_smiles":"CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1","inchi_key":"OGQICQVSFDPSEI-UHFFFAOYSA-N","target":"RARA; RARB; RARG","MOA":"Retinoid receptor agonist","NameAliasMer":"tazarotene","mergeMOA":"Retinoid receptor agonist","t_gn_sym":"RARA; RARB; RARG; RARRES1; RARRES2; RARRES3; RXRB","mergeTargets":"RARA; RARB; RARG; RARRES1; RARRES2; RARRES3; RXRB","Ntar":7,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Metabolism; Metabolism of lipids; Metabolism of proteins; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; PPARA activates gene expression; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Transcriptional regulation of granulopoiesis"}
{"pert_id":"BRD-K49685476","pert_iname":"TTNPB","canonical_smiles":"CC(=C/c1ccc(cc1)C(O)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C","inchi_key":"FOIVPCKZDPCJJY-JQIJEIRASA-N","target":"RARB","MOA":"Retinoid receptor agonist","is_touchstone":0,"pubchem_cid":"5289501","chembl_id":"CHEMBL275311","molregno":11254,"PubChem_ID":5289501,"DrugBank_ID":"DB02877","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TTNPB","MOAclue":"Retinoid receptor agonist","mergeMOA":"Retinoid receptor agonist","t_gn_sym":"RARA; RARB; RARG","mergeTargets":"RARB; RARA; RARG","Ntar":3,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Transcriptional regulation of granulopoiesis"}
{"pert_id":"BRD-K68246049","pert_iname":"TTNPB","canonical_smiles":"CC(=Cc1ccc(cc1)C(=O)O)c2ccc3c(c2)C(C)(C)CCC3(C)C","inchi_key":"FOIVPCKZDPCJJY-UHFFFAOYSA-N","target":"RARB","MOA":"Retinoid receptor agonist","is_touchstone":0,"pubchem_cid":"5289501","chembl_id":"CHEMBL275311","molregno":11254,"PubChem_ID":5289501,"DrugBank_ID":"DB02877","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TTNPB","MOAclue":"Retinoid receptor agonist","mergeMOA":"Retinoid receptor agonist","t_gn_sym":"RARA; RARB; RARG","mergeTargets":"RARB; RARA; RARG","Ntar":3,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Transcriptional regulation of granulopoiesis"}
{"pert_id":"BRD-K59256312","pert_iname":"gabexate","canonical_smiles":"CCOC(=O)c1ccc(OC(=O)CCCCCNC(N)=N)cc1","inchi_key":"YKGYIDJEEQRWQH-UHFFFAOYSA-N","target":"PRSS1","MOA":"Serine protease inhibitor","is_touchstone":1,"pubchem_cid":"3447","chembl_id":"CHEMBL87563","molregno":138792,"PubChem_ID":3447,"DrugBank_ID":"DB12831","pref_name":"GABEXATE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"gab-","usan_stem_definition":"gabamimetics","withdrawn_flag":0,"NameAliasMer":"gabexate","MOAclue":"Serine protease inhibitor","mergeMOA":"Serine protease inhibitor","t_gn_sym":"KLKB1; PLG; TPSAB1","mergeTargets":"PRSS1; KLKB1; PLG; TPSAB1","Ntar":4,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Cobalamin (Cbl, vitamin B12) transport and metabolism; Defective SERPING1 causes hereditary angioedema; Defective factor XII causes hereditary angioedema; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Degradation of the extracellular matrix; Disease; Diseases of hemostasis; Dissolution of Fibrin Clot; Extracellular matrix organization; Formation of Fibrin Clot (Clotting Cascade); Hemostasis; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Platelet activation, signaling and aggregation; Platelet degranulation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K26325692","pert_iname":"API-001","canonical_smiles":"Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1","inchi_key":"DGPGXHRHNRYVDH-UHFFFAOYSA-N","target":"SIGMAR1","MOA":"Sigma receptor antagonist","NameAliasMer":"API-001","mergeMOA":"Sigma receptor antagonist","mergeTargets":"SIGMAR1","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Infectious disease; Potential therapeutics for SARS; SARS-CoV Infections"}
{"pert_id":"BRD-K29668683","pert_iname":"BD-1063","canonical_smiles":"CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1","inchi_key":"SUIZRDJCBVPASY-UHFFFAOYSA-N","target":"SIGMAR1","MOA":"Sigma receptor antagonist","is_touchstone":1,"pubchem_cid":"574780","chembl_id":"CHEMBL73824","molregno":120466,"PubChem_ID":574780,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BD-1063","MOAclue":"Sigma receptor antagonist","mergeMOA":"Sigma receptor antagonist","t_gn_sym":"SIGMAR1","mergeTargets":"SIGMAR1","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Infectious disease; Potential therapeutics for SARS; SARS-CoV Infections"}
{"pert_id":"BRD-A15435692","pert_iname":"BMY-14802","canonical_smiles":"OC(CCCN1CCN(CC1)c1ncc(F)cn1)c1ccc(F)cc1","inchi_key":"ZXUYYZPJUGQHLQ-UHFFFAOYSA-N","target":"HTR1A","MOA":"Sigma receptor antagonist","is_touchstone":1,"pubchem_cid":"108046","chembl_id":"CHEMBL60859","molregno":91489,"PubChem_ID":108046,"pref_name":"BMY-14802","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BMY-14802","MOAclue":"Sigma receptor antagonist","mergeMOA":"Sigma receptor antagonist","t_gn_sym":"SIGMAR1","mergeTargets":"HTR1A; SIGMAR1","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Disease; GPCR ligand binding; Infectious disease; Potential therapeutics for SARS; SARS-CoV Infections; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K70490179","pert_iname":"rimcazole","canonical_smiles":"C[C@H]1CN(CCCn2c3ccccc3c3ccccc23)C[C@@H](C)N1","inchi_key":"GUDVQJXODNJRIJ-CALCHBBNSA-N","target":"SIGMAR1","MOA":"Sigma receptor antagonist","is_touchstone":0,"pubchem_cid":"5072","NameAliasMer":"rimcazole","MOAclue":"Sigma receptor antagonist","mergeMOA":"Sigma receptor antagonist","t_gn_sym":"SIGMAR1","mergeTargets":"SIGMAR1","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Infectious disease; Potential therapeutics for SARS; SARS-CoV Infections"}
{"pert_id":"BRD-A63346720","pert_iname":"rimcazole","canonical_smiles":"CC1CN(CCCn2c3ccccc3c4ccccc24)CC(C)N1","inchi_key":"GUDVQJXODNJRIJ-UHFFFAOYSA-N","target":"SIGMAR1","MOA":"Sigma receptor antagonist","is_touchstone":0,"pubchem_cid":"5072","NameAliasMer":"rimcazole","MOAclue":"Sigma receptor antagonist","mergeMOA":"Sigma receptor antagonist","t_gn_sym":"SIGMAR1","mergeTargets":"SIGMAR1","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Infectious disease; Potential therapeutics for SARS; SARS-CoV Infections"}
{"pert_id":"BRD-A92933783","pert_iname":"SM-21","canonical_smiles":"CCC(Oc1ccc(Cl)cc1)C(=O)OC1CC2CCC(C1)N2C","inchi_key":"WTPAXDRULIZRDJ-UHFFFAOYSA-N","target":"PGRMC1","MOA":"Sigma receptor antagonist","NameAliasMer":"SM-21","mergeMOA":"Sigma receptor antagonist","mergeTargets":"PGRMC1","Ntar":1,"isLAD":false,"Target_pathway":"Immune System; Innate Immune System; Neutrophil degranulation"}
{"pert_id":"BRD-A99633051","pert_iname":"ethosuximide","canonical_smiles":"CCC1(C)CC(=O)NC1=O","inchi_key":"HAPOVYFOVVWLRS-UHFFFAOYSA-N","target":"CACNA1G","MOA":"Succinimide antiepileptic","is_touchstone":0,"pubchem_cid":"3291","chembl_id":"CHEMBL696","molregno":31811,"PubChem_ID":3291,"DrugBank_ID":"DB00593","pref_name":"ETHOSUXIMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1960,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"indication_class":"Anticonvulsant","withdrawn_flag":0,"mechanism_of_action":"Voltage-gated T-type calcium channel blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"ethosuximide","mergeMOA":"Succinimide antiepileptic; Voltage-gated T-type calcium channel blocker","t_gn_sym":"CACNA1G","mergeTargets":"CACNA1G","Ntar":1,"isLAD":true,"Target_pathway":"Axon guidance; Developmental Biology; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development"}
{"pert_id":"BRD-K16406336","pert_iname":"methylene-blue","canonical_smiles":"CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C","inchi_key":"RBTBFTRPCNLSDE-UHFFFAOYSA-N","target":"ACHE","MOA":"Tau aggregation inhibitor; Guanylyl cyclase inhibitor; Monoamine oxidase inhibitor; Nitric oxide production inhibitor","is_touchstone":1,"pubchem_cid":"4139","chembl_id":"CHEMBL191083","molregno":316765,"PubChem_ID":4139,"DrugBank_ID":"DB08167","pref_name":"METHYLENE BLUE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2016,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antidote (to cyanide poisoning); Antimethemoglobinemic","withdrawn_flag":0,"NameAliasMer":"methylene-blue","MOAclue":"Guanylyl cyclase inhibitor; Monoamine oxidase inhibitor; Nitric oxide production inhibitor; Tau aggregation inhibitor","mergeMOA":"Tau aggregation inhibitor; Guanylyl cyclase inhibitor; Monoamine oxidase inhibitor; Nitric oxide production inhibitor","t_gn_sym":"ACHE; MAPT","mergeTargets":"ACHE; MAPT","Ntar":2,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of NMDA receptors and postsynaptic events; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Caspase-mediated cleavage of cytoskeletal proteins; Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Peptide hormone metabolism; Phospholipid metabolism; Post NMDA receptor activation events; Programmed Cell Death; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A89049230","pert_iname":"BRD-A89049230","canonical_smiles":"COc1ccc(cc1COc1ccc(NC(C)=O)cc1)C1Nc2cccc(O)c2C(=O)N1Cc1ccccc1","inchi_key":"JRVXFGNCHKHBPA-UHFFFAOYSA-N","target":"TSHR","MOA":"Thyroid hormone stimulant","is_touchstone":0,"pubchem_cid":"25246343","chembl_id":"CHEMBL1515891","molregno":939775,"PubChem_ID":25246343,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-A89049230","mergeMOA":"Thyroid hormone stimulant","mergeTargets":"TSHR","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hormone ligand-binding receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K30685142","pert_iname":"levothyroxine","canonical_smiles":"N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O","inchi_key":"XUIIKFGFIJCVMT-LBPRGKRZSA-N","target":"THRA; THRB","MOA":"Thyroid hormone stimulant","is_touchstone":0,"pubchem_cid":"5819","NameAliasMer":"levothyroxine","mergeMOA":"Thyroid hormone stimulant","t_gn_sym":"THRA; THRB","mergeTargets":"THRA; THRB","Ntar":2,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-K89152108","pert_iname":"liothyronine","canonical_smiles":"N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O","inchi_key":"AUYYCJSJGJYCDS-LBPRGKRZSA-N","target":"THRA; THRB","MOA":"Thyroid hormone stimulant","is_touchstone":1,"pubchem_cid":"5920","NameAliasMer":"liothyronine","MOAclue":"Thyroid hormone stimulant","mergeMOA":"Thyroid hormone stimulant","t_gn_sym":"PCNA; THRA; THRB","mergeTargets":"THRA; THRB; PCNA","Ntar":3,"isLAD":true,"Target_pathway":"Base Excision Repair; Cell Cycle; Cell Cycle, Mitotic; Chromosome Maintenance; DNA Damage Bypass; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA strand elongation; Dual Incision in GG-NER; Dual incision in TC-NER; E3 ubiquitin ligases ubiquitinate target proteins; Extension of Telomeres; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; Gap-filling DNA repair synthesis and ligation in GG-NER; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Homology Directed Repair; Lagging Strand Synthesis; Leading Strand Synthesis; Metabolism of proteins; Mismatch Repair; Mismatch repair (MMR) directed by MSH2:MSH3 (MutSbeta); Mismatch repair (MMR) directed by MSH2:MSH6 (MutSalpha); Mitotic G1 phase and G1/S transition; Nuclear Receptor transcription pathway; Nucleotide Excision Repair; PCNA-Dependent Long Patch Base Excision Repair; Polymerase switching; Polymerase switching on the C-strand of the telomere; Post-translational protein modification; Processive synthesis on the C-strand of the telomere; Processive synthesis on the lagging strand; Protein ubiquitination; RNA Polymerase II Transcription; Recognition of DNA damage by PCNA-containing replication complex; Removal of the Flap Intermediate; Removal of the Flap Intermediate from the C-strand; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); S Phase; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; SUMOylation of intracellular receptors; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; Telomere C-strand (Lagging Strand) Synthesis; Telomere Maintenance; Termination of translesion DNA synthesis; Transcription of E2F targets under negative control by DREAM complex; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Translesion Synthesis by POLH; Translesion synthesis by POLI; Translesion synthesis by POLK; Translesion synthesis by REV1; Translesion synthesis by Y family DNA polymerases bypasses lesions on DNA template"}
{"pert_id":"BRD-K61236135","pert_iname":"tiratricol","canonical_smiles":"OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1","inchi_key":"UOWZUVNAGUAEQC-UHFFFAOYSA-N","target":"THRB","MOA":"Thyroid hormone stimulant","is_touchstone":0,"pubchem_cid":"5803","chembl_id":"CHEMBL41632","molregno":60268,"PubChem_ID":5803,"DrugBank_ID":"DB03604","pref_name":"TIRATRICOL","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"tiratricol","mergeMOA":"Thyroid hormone stimulant","t_gn_sym":"THRB","mergeTargets":"THRB","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-K32285926","pert_iname":"AMG-208","canonical_smiles":"COc1ccc2c(OCc3nnc4ccc(nn34)-c3ccccc3)ccnc2c1","inchi_key":"HEAIZQNMNCHNFD-UHFFFAOYSA-N","target":"MET","MOA":"Tyrosine kinase inhibitor","NameAliasMer":"AMG-208","mergeMOA":"Tyrosine kinase inhibitor","mergeTargets":"MET","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Intracellular signaling by second messengers; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by MET; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K43797669","pert_iname":"genistein","canonical_smiles":"Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O","inchi_key":"TZBJGXHYKVUXJN-UHFFFAOYSA-N","target":"CFTR; ESR2","MOA":"Tyrosine kinase inhibitor","is_touchstone":0,"pubchem_cid":"5284639","chembl_id":"CHEMBL1364260","molregno":788144,"PubChem_ID":5284639,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"genistein","MOAclue":"Tyrosine kinase inhibitor","mergeMOA":"Tyrosine kinase inhibitor","t_gn_sym":"AKT1; CFTR; CYP1B1; EGFR; ESR1; ESR2; ESRRA; ESRRB; ESRRG; GPER1; NCOA1; NCOA2; NR1I2; PPARG; PTK2B; SHBG; TOP2A; TRPC5; TTR","mergeTargets":"CFTR; ESR2; AKT1; CYP1B1; EGFR; ESR1; ESRRA; ESRRB; ESRRG; GPER1; NCOA1; NCOA2; NR1I2; PPARG; PTK2B; SHBG; TOP2A; TRPC5; TTR","Ntar":19,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of gene expression by SREBF (SREBP); Adaptive Immune System; Aggrephagy; Amyloid fiber formation; Apoptosis; Arachidonic acid metabolism; Autophagy; Axon guidance; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cell-Cell communication; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Defective CFTR causes cystic fibrosis; Defective CYP1B1 causes Glaucoma; Deubiquitination; Developmental Biology; Disease; Diseases associated with visual transduction; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Diseases of the neuronal system; Disorders of transmembrane transporters; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FLT3 Signaling; FOXO-mediated transcription; Fatty acid metabolism; G alpha (i) signalling events; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G0 and Early G1; G1/S Transition; GAB1 signalosome; GPCR downstream signalling; GPCR ligand binding; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HATs acetylate histones; HCMV Early Events; HCMV Infection; Heme signaling; Hemostasis; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Integrin signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Ion channel transport; KSRP (KHSRP) binds and destabilizes mRNA; L1CAM interactions; Late endosomal microautophagy; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates transcription factors; MTOR signalling; Macroautophagy; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; NOTCH3 Activation and Transmission of Signal to the Nucleus; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PPARA activates gene expression; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; PTK6 promotes HIF1A stabilization; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases activate PKNs; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; RORA activates gene expression; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Recycling of bile acids and salts; Regulation of PTEN gene transcription; Regulation of PTEN stability and activity; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of gene expression in beta cells; Regulation of lipid metabolism by PPARalpha; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Retinoid cycle disease events; Retinoid metabolism and transport; Role of second messengers in netrin-1 signaling; S Phase; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Selective autophagy; Sensory Perception; Signal Transduction; Signal regulatory protein family interactions; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Stimuli-sensing channels; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TCF dependent signaling in response to WNT; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TP53 Regulates Metabolic Genes; TRP channels; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The canonical retinoid cycle in rods (twilight vision); Transcription of E2F targets under negative control by DREAM complex; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transport of small molecules; Ub-specific processing proteases; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; eNOS activation"}
{"pert_id":"BRD-A36151937","pert_iname":"genistein","canonical_smiles":"OCC1OC(Oc2cc(O)c3c(=O)c(coc3c2)c4ccc(O)cc4)C(O)C(O)C1O","inchi_key":"ZCOLJUOHXJRHDI-UHFFFAOYSA-N","target":"CFTR; ESR2","MOA":"Tyrosine kinase inhibitor","is_touchstone":0,"pubchem_cid":"5284639","chembl_id":"CHEMBL1364260","molregno":788144,"PubChem_ID":5284639,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"genistein","MOAclue":"Tyrosine kinase inhibitor","mergeMOA":"Tyrosine kinase inhibitor","t_gn_sym":"AKT1; CFTR; CYP1B1; EGFR; ESR1; ESR2; ESRRA; ESRRB; ESRRG; GPER1; NCOA1; NCOA2; NR1I2; PPARG; PTK2B; SHBG; TOP2A; TRPC5; TTR","mergeTargets":"CFTR; ESR2; AKT1; CYP1B1; EGFR; ESR1; ESRRA; ESRRB; ESRRG; GPER1; NCOA1; NCOA2; NR1I2; PPARG; PTK2B; SHBG; TOP2A; TRPC5; TTR","Ntar":19,"isLAD":true,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of gene expression by SREBF (SREBP); Adaptive Immune System; Aggrephagy; Amyloid fiber formation; Apoptosis; Arachidonic acid metabolism; Autophagy; Axon guidance; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cell-Cell communication; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Deactivation of the beta-catenin transactivating complex; Defective CFTR causes cystic fibrosis; Defective CYP1B1 causes Glaucoma; Deubiquitination; Developmental Biology; Disease; Diseases associated with visual transduction; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Diseases of the neuronal system; Disorders of transmembrane transporters; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FLT3 Signaling; FOXO-mediated transcription; Fatty acid metabolism; G alpha (i) signalling events; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G0 and Early G1; G1/S Transition; GAB1 signalosome; GPCR downstream signalling; GPCR ligand binding; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HATs acetylate histones; HCMV Early Events; HCMV Infection; Heme signaling; Hemostasis; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Integrin signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Ion channel transport; KSRP (KHSRP) binds and destabilizes mRNA; L1CAM interactions; Late endosomal microautophagy; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates transcription factors; MTOR signalling; Macroautophagy; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; NOTCH3 Activation and Transmission of Signal to the Nucleus; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PPARA activates gene expression; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; PTK6 promotes HIF1A stabilization; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases activate PKNs; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; RHOU GTPase cycle; RNA Polymerase II Transcription; RORA activates gene expression; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Recycling of bile acids and salts; Regulation of PTEN gene transcription; Regulation of PTEN stability and activity; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of gene expression in beta cells; Regulation of lipid metabolism by PPARalpha; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Retinoid cycle disease events; Retinoid metabolism and transport; Role of second messengers in netrin-1 signaling; S Phase; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Selective autophagy; Sensory Perception; Signal Transduction; Signal regulatory protein family interactions; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Stimuli-sensing channels; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TCF dependent signaling in response to WNT; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TP53 Regulates Metabolic Genes; TRP channels; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The canonical retinoid cycle in rods (twilight vision); Transcription of E2F targets under negative control by DREAM complex; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transport of small molecules; Ub-specific processing proteases; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; eNOS activation"}
{"pert_id":"BRD-K02123250","pert_iname":"JNJ-38877605","canonical_smiles":"Cn1cc(cn1)-c1ccc2nnc(n2n1)C(F)(F)c1ccc2ncccc2c1","inchi_key":"JRWCBEOAFGHNNU-UHFFFAOYSA-N","target":"MET","MOA":"Tyrosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"46911863","chembl_id":"CHEMBL2133806","molregno":1405757,"PubChem_ID":46911863,"DrugBank_ID":"DB13113","pref_name":"JNJ-38877605","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Hepatocyte growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"JNJ-38877605","MOAclue":"Tyrosine kinase inhibitor","mergeMOA":"Tyrosine kinase inhibitor; Hepatocyte growth factor receptor inhibitor","t_gn_sym":"MET","mergeTargets":"MET","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Intracellular signaling by second messengers; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by MET; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K41564320","pert_iname":"purvalanol-b","canonical_smiles":"CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1","inchi_key":"ZKDXRFMOHZVXSG-HNNXBMFYSA-N","target":"CDK2; CDK4; MAPK1; MAPK3","MOA":"Tyrosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"448991","chembl_id":"CHEMBL23254","molregno":31152,"PubChem_ID":448991,"DrugBank_ID":"DB02733","pref_name":"PURVALANOL B","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"purvalanol-b","MOAclue":"Tyrosine kinase inhibitor","mergeMOA":"Tyrosine kinase inhibitor","t_gn_sym":"CDK2; CDK4; CDK5; MAPK3; SRPK2","mergeTargets":"CDK2; CDK4; MAPK1; MAPK3; CDK5; SRPK2","Ntar":6,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activated NTRK2 signals through CDK5; Activation of ATR in response to replication stress; Activation of NMDA receptors and postsynaptic events; Activation of the AP-1 family of transcription factors; Activation of the pre-replicative complex; Advanced glycosylation endproduct receptor signaling; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptotic factor-mediated response; Axon guidance; CDK-mediated phosphorylation and removal of Cdc6; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CRMPs in Sema3A signaling; Ca-dependent events; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Developmental Biology; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Estrogen-stimulated signaling through PRKCZ; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extension of Telomeres; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; FCGR3A-mediated phagocytosis; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of apoptosome; Frs2-mediated activation; G alpha (i) signalling events; G alpha (q) signalling events; G-protein mediated events; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2 Phase; G2/M Checkpoints; G2/M Transition; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interferon Signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Meiosis; Meiotic recombination; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NGF-stimulated transcription; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Neurodegenerative Diseases; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nuclear events stimulated by ALK signaling in cancer; Oncogene Induced Senescence; Oncogenic MAPK signaling; Opioid Signalling; Orc1 removal from chromatin; Oxidative Stress Induced Senescence; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PTEN Regulation; PTK6 Regulates Cell Cycle; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Processing of DNA double-strand break ends; Programmed Cell Death; Prolonged ERK activation events; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RMTs methylate histone arginines; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recycling pathway of L1; Regulation of APC/C activators between G1/S and early anaphase; Regulation of HSF1-mediated heat shock response; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of actin dynamics for phagocytic cup formation; Regulation of mitotic cell cycle; Regulation of the apoptosome activity; Reproduction; Response of Mtb to phagocytosis; S Phase; SARS-CoV Infections; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal attenuation; Signal transduction by L1; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by MAPK mutants; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Spry regulation of FGF signaling; Suppression of apoptosis; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Telomere Extension By Telomerase; Telomere Maintenance; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Ubiquitin-dependent degradation of Cyclin D; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; phospho-PLA2 pathway"}
{"pert_id":"BRD-K02965346","pert_iname":"SU-11274","canonical_smiles":"CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc2NC(=O)C(=C/c3[nH]c(C)c(C(=O)N4CCN(C)CC4)c3C)c2c1","inchi_key":"FPYJSJDOHRDAMT-KQWNVCNZSA-N","target":"MET","MOA":"Tyrosine kinase inhibitor; Hepatocyte growth factor receptor inhibitor","is_touchstone":1,"pubchem_cid":"9549297","chembl_id":"CHEMBL261641","molregno":429088,"PubChem_ID":9549297,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SU-11274","MOAclue":"Hepatocyte growth factor receptor inhibitor; Tyrosine kinase inhibitor","mergeMOA":"Tyrosine kinase inhibitor; Hepatocyte growth factor receptor inhibitor","t_gn_sym":"MET","mergeTargets":"MET","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Intracellular signaling by second messengers; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by MET; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K59067695","pert_iname":"SU-11274","canonical_smiles":"CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc2NC(=O)C(=Cc3[nH]c(C)c(C(=O)N4CCN(C)CC4)c3C)c2c1","inchi_key":"FPYJSJDOHRDAMT-XQNSMLJCSA-N","target":"MET","MOA":"Tyrosine kinase inhibitor; Hepatocyte growth factor receptor inhibitor","is_touchstone":1,"pubchem_cid":"9549297","chembl_id":"CHEMBL261641","molregno":429088,"PubChem_ID":9549297,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SU-11274","MOAclue":"Hepatocyte growth factor receptor inhibitor; Tyrosine kinase inhibitor","mergeMOA":"Tyrosine kinase inhibitor; Hepatocyte growth factor receptor inhibitor","t_gn_sym":"MET","mergeTargets":"MET","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Intracellular signaling by second messengers; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by MET; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K60623809","pert_iname":"SU-11652","canonical_smiles":"CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C/2C(=O)Nc3ccc(Cl)cc23)c1C","inchi_key":"XPLJEFSRINKZLC-ATVHPVEESA-N","target":"KDR; PDGFRB","MOA":"Tyrosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"5329103","chembl_id":"CHEMBL13485","molregno":12846,"PubChem_ID":5329103,"DrugBank_ID":"DB08009","pref_name":"SU-11652","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SU-11652","MOAclue":"Tyrosine kinase inhibitor","mergeMOA":"Tyrosine kinase inhibitor","t_gn_sym":"CAMK1G; FGF2; FLT1; KDR; KIT; PDGFRA; PDGFRB","mergeTargets":"KDR; PDGFRB; CAMK1G; FGF2; FLT1; KIT; PDGFRA","Ntar":7,"isLAD":false,"Target_pathway":"Activated point mutants of FGFR2; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; Dasatinib-resistant KIT mutants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; Drug resistance of KIT mutants; Drug resistance of PDGFR mutants; Extracellular matrix organization; FGFR1 ligand binding and activation; FGFR1 mutant receptor activation; FGFR1b ligand binding and activation; FGFR1c ligand binding and activation; FGFR2 ligand binding and activation; FGFR2 mutant receptor activation; FGFR2b ligand binding and activation; FGFR2c ligand binding and activation; FGFR3 ligand binding and activation; FGFR3 mutant receptor activation; FGFR3c ligand binding and activation; FGFR4 ligand binding and activation; FGFRL1 modulation of FGFR1 signaling; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; Gene expression (Transcription); Generic Transcription Pathway; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Imatinib-resistant KIT mutants; Imatinib-resistant PDGFR mutants; Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; KIT mutants bind TKIs; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Masitinib-resistant KIT mutants; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of the PI3K/AKT network; Neurophilin interactions with VEGF and VEGFR; Nilotinib-resistant KIT mutants; Non-integrin membrane-ECM interactions; PDGFR mutants bind TKIs; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; POU5F1 (OCT4), SOX2, NANOG activate genes related to proliferation; Phospholipase C-mediated cascade: FGFR1; Phospholipase C-mediated cascade; FGFR2; Phospholipase C-mediated cascade; FGFR3; Phospholipase C-mediated cascade; FGFR4; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regorafenib-resistant KIT mutants; Regorafenib-resistant PDGFR mutants; Regulation of KIT signaling; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; Signal Transduction; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 IIIa TM; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by activated point mutants of FGFR1; Signaling by activated point mutants of FGFR3; Signaling by extracellular domain mutants of KIT; Signaling by juxtamembrane domain KIT mutants; Signaling by kinase domain mutants of KIT; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Sorafenib-resistant KIT mutants; Sorafenib-resistant PDGFR mutants; Sunitinib-resistant KIT mutants; Sunitinib-resistant PDGFR mutants; Syndecan interactions; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of pluripotent stem cells; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-K33379087","pert_iname":"tivantinib","canonical_smiles":"O=C1NC(=O)[C@H]([C@@H]1c1c[nH]c2ccccc12)c1cn2CCCc3cccc1c23","inchi_key":"UCEQXRCJXIVODC-PMACEKPBSA-N","target":"MET","MOA":"Tyrosine kinase inhibitor","is_touchstone":0,"pubchem_cid":"11494412","chembl_id":"CHEMBL2103882","molregno":1376152,"PubChem_ID":11494412,"DrugBank_ID":"DB12200","pref_name":"TIVANTINIB","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2011,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","withdrawn_flag":0,"mechanism_of_action":"Hepatocyte growth factor receptor inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Mechanism of action is still unclear, it is thought that Tivantinib displays cytotoxic activity via mechanisms other than only cMET inhibition (PMID:23712183)","NameAliasMer":"tivantinib","mergeMOA":"Tyrosine kinase inhibitor; Hepatocyte growth factor receptor inhibitor","t_gn_sym":"MET","mergeTargets":"MET","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Intracellular signaling by second messengers; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by MET; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K36021395","pert_iname":"ABT-702","canonical_smiles":"Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1","inchi_key":"RQCXKDWOCUJWQZ-UHFFFAOYSA-N","target":"ADK","MOA":"Adenosine kinase inhibitor","NameAliasMer":"ABT-702","mergeMOA":"Adenosine kinase inhibitor","mergeTargets":"ADK","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of nucleotides; Nucleotide salvage; Purine salvage"}
{"pert_id":"BRD-K44004064","pert_iname":"acefylline","canonical_smiles":"Cn1c2ncn(CC(O)=O)c2c(=O)n(C)c1=O","inchi_key":"HCYFGRCYSCXKNQ-UHFFFAOYSA-N","target":"ADORA1","MOA":"Adenosine receptor agonist","is_touchstone":0,"pubchem_cid":"69550","chembl_id":"CHEMBL70246","molregno":106280,"PubChem_ID":69550,"DrugBank_ID":"DB13573","pref_name":"ACEFYLLINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-fylline","usan_stem_definition":"theophylline derivatives","withdrawn_flag":0,"NameAliasMer":"acefylline","mergeMOA":"Adenosine receptor agonist","mergeTargets":"ADORA1","Ntar":1,"isLAD":false,"Target_pathway":"Adenosine P1 receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K01577834","pert_iname":"adenosine","canonical_smiles":"Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","inchi_key":"OIRDTQYFTABQOQ-KQYNXXCUSA-N","target":"ADORA1; ADORA2A; ADORA2B; ADORA3","MOA":"Adenosine receptor agonist","NameAliasMer":"adenosine","mergeMOA":"Adenosine receptor agonist","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3","mergeTargets":"ADORA1; ADORA2A; ADORA2B; ADORA3","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-A73929928","pert_iname":"BRD-A73929928","canonical_smiles":"OC[C@H]1O[C@H]([C@@H](O)C1O)n1cnc2c(N[C@H]3CCC[C@@H]3O)ncnc12","inchi_key":"GYWXTRVEUURNEW-QPIWWKSXSA-N","target":"ADORA1","MOA":"Adenosine receptor agonist","is_touchstone":0,"pubchem_cid":"23581828","NameAliasMer":"BRD-A73929928","mergeMOA":"Adenosine receptor agonist","mergeTargets":"ADORA1","Ntar":1,"isLAD":false,"Target_pathway":"Adenosine P1 receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A57152259","pert_iname":"CGS-21680","canonical_smiles":"CCNC(=O)[C@H]1O[C@H](C(O)C1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12","inchi_key":"PAOANWZGLPPROA-PNXXNBOHSA-N","target":"ADORA1; ADORA2A","MOA":"Adenosine receptor agonist","is_touchstone":0,"pubchem_cid":"68337842","NameAliasMer":"CGS-21680","MOAclue":"Adenosine receptor agonist","mergeMOA":"Adenosine receptor agonist","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3","mergeTargets":"ADORA1; ADORA2A; ADORA2B; ADORA3","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-A81866333","pert_iname":"CGS-21680","canonical_smiles":"CCNC(=O)C1OC(C(O)C1O)n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc23","inchi_key":"PAOANWZGLPPROA-UHFFFAOYSA-N","target":"ADORA1; ADORA2A","MOA":"Adenosine receptor agonist","is_touchstone":0,"pubchem_cid":"68337842","NameAliasMer":"CGS-21680","MOAclue":"Adenosine receptor agonist","mergeMOA":"Adenosine receptor agonist","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3","mergeTargets":"ADORA1; ADORA2A; ADORA2B; ADORA3","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-A64933752","pert_iname":"CV-1808","canonical_smiles":"Nc1nc(Nc2ccccc2)nc3n(cnc13)C4OC(CO)C(O)C4O","inchi_key":"SCNILGOVBBRMBK-UHFFFAOYSA-N","target":"ADORA2A","MOA":"Adenosine receptor agonist","is_touchstone":1,"pubchem_cid":"6917803","chembl_id":"CHEMBL1256672","molregno":705662,"PubChem_ID":6917803,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CV-1808","MOAclue":"Adenosine receptor agonist","mergeMOA":"Adenosine receptor agonist","t_gn_sym":"ADORA2A; ADORA2B","mergeTargets":"ADORA2A; ADORA2B","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-K40578143","pert_iname":"GR-79236","canonical_smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3CCC[C@@H]3O)ncnc12","inchi_key":"GYWXTRVEUURNEW-TVDBPQCTSA-N","target":"ADORA1","MOA":"Adenosine receptor agonist","is_touchstone":1,"pubchem_cid":"9884817","chembl_id":"CHEMBL2163568","molregno":1426986,"PubChem_ID":9884817,"pref_name":"GR-79236","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GR-79236","MOAclue":"Adenosine receptor agonist","mergeMOA":"Adenosine receptor agonist","t_gn_sym":"ADORA1; ADORA2A","mergeTargets":"ADORA1; ADORA2A","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-A00267231","pert_iname":"hemado","canonical_smiles":"CCCCC#Cc1nc(NC)c2ncn(C3OC(CO)C(O)C3O)c2n1","inchi_key":"KOCIMZNSNPOGOP-UHFFFAOYSA-N","target":"ADORA3","MOA":"Adenosine receptor agonist","is_touchstone":1,"pubchem_cid":"4043357","NameAliasMer":"hemado","MOAclue":"Adenosine receptor agonist","mergeMOA":"Adenosine receptor agonist","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3","mergeTargets":"ADORA3; ADORA1; ADORA2A; ADORA2B","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-K31135544","pert_iname":"IB-MECA","canonical_smiles":"CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12","inchi_key":"HUJXGQILHAUCCV-MOROJQBDSA-N","target":"ADORA3","MOA":"Adenosine receptor agonist","is_touchstone":0,"pubchem_cid":"3668","NameAliasMer":"IB-MECA","MOAclue":"Adenosine receptor agonist","mergeMOA":"Adenosine receptor agonist","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3","mergeTargets":"ADORA3; ADORA1; ADORA2A; ADORA2B","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-A48809242","pert_iname":"IB-MECA","canonical_smiles":"CNC(=O)[C@H]1O[C@H](C(O)[C@H]1O)n2cnc3c(NCc4cccc(I)c4)ncnc23","inchi_key":"HUJXGQILHAUCCV-FEWYLQRLSA-N","target":"ADORA3","MOA":"Adenosine receptor agonist","is_touchstone":0,"pubchem_cid":"3668","NameAliasMer":"IB-MECA","MOAclue":"Adenosine receptor agonist","mergeMOA":"Adenosine receptor agonist","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3","mergeTargets":"ADORA3; ADORA1; ADORA2A; ADORA2B","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-A20527803","pert_iname":"IB-MECA","canonical_smiles":"CNC(=O)C1OC(C(O)C1O)n2cnc3c(NCc4cccc(I)c4)ncnc23","inchi_key":"HUJXGQILHAUCCV-UHFFFAOYSA-N","target":"ADORA3","MOA":"Adenosine receptor agonist","is_touchstone":0,"pubchem_cid":"3668","NameAliasMer":"IB-MECA","MOAclue":"Adenosine receptor agonist","mergeMOA":"Adenosine receptor agonist","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3","mergeTargets":"ADORA3; ADORA1; ADORA2A; ADORA2B","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-A35338386","pert_iname":"NECA","canonical_smiles":"CCNC(=O)C1OC(C(O)C1O)n2cnc3c(N)ncnc23","inchi_key":"JADDQZYHOWSFJD-UHFFFAOYSA-N","target":"ADORA1; ADORA2A; ADORA2B","MOA":"Adenosine receptor agonist","is_touchstone":1,"pubchem_cid":"2868392","chembl_id":"CHEMBL277076","molregno":19814,"PubChem_ID":2868392,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NECA","MOAclue":"Adenosine receptor agonist","mergeMOA":"Adenosine receptor agonist","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3; HSP90B1","mergeTargets":"ADORA1; ADORA2A; ADORA2B; ADORA3; HSP90B1","Ntar":5,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ATF6 (ATF6-alpha) activates chaperone genes; ATF6 (ATF6-alpha) activates chaperones; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Binding and Uptake of Ligands by Scavenger Receptors; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Post-translational protein modification; Post-translational protein phosphorylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Scavenging by Class A Receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR; Unfolded Protein Response (UPR); Vesicle-mediated transport"}
{"pert_id":"BRD-A78341343","pert_iname":"regadenoson","canonical_smiles":"CNC(=O)c1cnn(c1)-c1nc(N)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2n1","inchi_key":"LZPZPHGJDAGEJZ-SMDQVTJXSA-N","target":"ADORA2A","MOA":"Adenosine receptor agonist","NameAliasMer":"regadenoson","mergeMOA":"Adenosine receptor agonist","t_gn_sym":"ADORA2A","mergeTargets":"ADORA2A","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-A31007383","pert_iname":"SDZ-WAG-994","canonical_smiles":"COC1C(O)C(CO)OC1n2cnc3c(NC4CCCCC4)ncnc23","inchi_key":"JAKAFSGZUXCHLF-UHFFFAOYSA-N","target":"ADORA1","MOA":"Adenosine receptor agonist","is_touchstone":1,"pubchem_cid":"18755269","chembl_id":"CHEMBL1512883","molregno":936767,"PubChem_ID":18755269,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SDZ-WAG-994","MOAclue":"Adenosine receptor agonist","mergeMOA":"Adenosine receptor agonist","t_gn_sym":"ADORA1","mergeTargets":"ADORA1","Ntar":1,"isLAD":false,"Target_pathway":"Adenosine P1 receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A55416093","pert_iname":"colforsin","canonical_smiles":"CC(=O)O[C@H]1[C@@H](O)C2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C","inchi_key":"OHCQJHSOBUTRHG-VDCUXWMXSA-N","target":"ADCY2; ADCY5","MOA":"Adenylyl cyclase activator","is_touchstone":1,"pubchem_cid":"47936","chembl_id":"CHEMBL52606","molregno":84507,"PubChem_ID":47936,"DrugBank_ID":"DB02587","pref_name":"COLFORSIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1986,"indication_class":"Antiglaucoma Agent","withdrawn_flag":0,"NameAliasMer":"colforsin","MOAclue":"Adenylyl cyclase activator; Adenylate cyclase stimulant","mergeMOA":"Adenylyl cyclase activator; Adenylate cyclase stimulant","t_gn_sym":"ADCY2; ADCY5; CFTR; GNAS","mergeTargets":"ADCY2; ADCY5; CFTR; GNAS","Ntar":4,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; Activation of GABAB receptors; Adenylate cyclase activating pathway; Adenylate cyclase inhibitory pathway; Adrenaline,noradrenaline inhibits insulin secretion; Aggrephagy; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Autophagy; Ca-dependent events; CaM pathway; Calmodulin induced events; Cargo recognition for clathrin-mediated endocytosis; Chaperone Mediated Autophagy; Class B/2 (Secretin family receptors); Clathrin-mediated endocytosis; DAG and IP3 signaling; Defective CFTR causes cystic fibrosis; Deubiquitination; Disease; Disorders of transmembrane transporters; FCGR3A-mediated IL10 synthesis; G alpha (i) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G-protein mediated events; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucagon-type ligand receptors; Hedgehog 'off' state; Hemostasis; Infectious disease; Integration of energy metabolism; Intracellular signaling by second messengers; Late endosomal microautophagy; Leishmania infection; Leishmania parasite growth and survival; Macroautophagy; Membrane Trafficking; Metabolism; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Platelet homeostasis; Post-translational protein modification; Prostacyclin signalling through prostacyclin receptor; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; Regulation of insulin secretion; Selective autophagy; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses; Transport of small molecules; Ub-specific processing proteases; Vasopressin regulates renal water homeostasis via Aquaporins; Vesicle-mediated transport"}
{"pert_id":"BRD-K77830450","pert_iname":"forskolin","canonical_smiles":"CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C","inchi_key":"OHCQJHSOBUTRHG-ZYIXGEAZSA-N","target":"ADCY2","MOA":"Adenylyl cyclase activator","is_touchstone":1,"pubchem_cid":"3413","chembl_id":"CHEMBL1358402","molregno":782286,"PubChem_ID":3413,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"forskolin","MOAclue":"Adenylyl cyclase activator","mergeMOA":"Adenylyl cyclase activator","t_gn_sym":"ADCY1; ADCY2; ADCY4; ADCY5; ADCY6; ADCY7; GNAL; GNAS","mergeTargets":"ADCY2; ADCY1; ADCY4; ADCY5; ADCY6; ADCY7; GNAL; GNAS","Ntar":8,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of GABAB receptors; Activation of NMDA receptors and postsynaptic events; Adenylate cyclase activating pathway; Adenylate cyclase inhibitory pathway; Adrenaline,noradrenaline inhibits insulin secretion; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Class B/2 (Secretin family receptors); DAG and IP3 signaling; Disease; FCGR3A-mediated IL10 synthesis; G alpha (i) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G-protein mediated events; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucagon-type ligand receptors; Hedgehog 'off' state; Hemostasis; Infectious disease; Integration of energy metabolism; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Olfactory Signaling Pathway; Opioid Signalling; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Platelet homeostasis; Post NMDA receptor activation events; Prostacyclin signalling through prostacyclin receptor; Regulation of insulin secretion; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transmission across Chemical Synapses; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-K09602097","pert_iname":"forskolin","canonical_smiles":"CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C","inchi_key":"OHCQJHSOBUTRHG-KGGHGJDLSA-N","target":"ADCY2","MOA":"Adenylyl cyclase activator","is_touchstone":1,"pubchem_cid":"3413","chembl_id":"CHEMBL1358402","molregno":782286,"PubChem_ID":3413,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"forskolin","MOAclue":"Adenylyl cyclase activator","mergeMOA":"Adenylyl cyclase activator","t_gn_sym":"ADCY1; ADCY2; ADCY4; ADCY5; ADCY6; ADCY7; GNAL; GNAS","mergeTargets":"ADCY2; ADCY1; ADCY4; ADCY5; ADCY6; ADCY7; GNAL; GNAS","Ntar":8,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of GABAB receptors; Activation of NMDA receptors and postsynaptic events; Adenylate cyclase activating pathway; Adenylate cyclase inhibitory pathway; Adrenaline,noradrenaline inhibits insulin secretion; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Class B/2 (Secretin family receptors); DAG and IP3 signaling; Disease; FCGR3A-mediated IL10 synthesis; G alpha (i) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G-protein mediated events; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucagon-type ligand receptors; Hedgehog 'off' state; Hemostasis; Infectious disease; Integration of energy metabolism; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Olfactory Signaling Pathway; Opioid Signalling; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Platelet homeostasis; Post NMDA receptor activation events; Prostacyclin signalling through prostacyclin receptor; Regulation of insulin secretion; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transmission across Chemical Synapses; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-A70449690","pert_iname":"forskolin","canonical_smiles":"CC(=O)OC1C(O)C2C(C)(C)CCC(O)C2(C)C2(O)C(=O)CC(C)(OC12C)C=C","inchi_key":"OHCQJHSOBUTRHG-UHFFFAOYSA-N","target":"ADCY2","MOA":"Adenylyl cyclase activator","is_touchstone":1,"pubchem_cid":"3413","chembl_id":"CHEMBL1358402","molregno":782286,"PubChem_ID":3413,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"forskolin","MOAclue":"Adenylyl cyclase activator","mergeMOA":"Adenylyl cyclase activator","t_gn_sym":"ADCY1; ADCY2; ADCY4; ADCY5; ADCY6; ADCY7; GNAL; GNAS","mergeTargets":"ADCY2; ADCY1; ADCY4; ADCY5; ADCY6; ADCY7; GNAL; GNAS","Ntar":8,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of GABAB receptors; Activation of NMDA receptors and postsynaptic events; Adenylate cyclase activating pathway; Adenylate cyclase inhibitory pathway; Adrenaline,noradrenaline inhibits insulin secretion; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Class B/2 (Secretin family receptors); DAG and IP3 signaling; Disease; FCGR3A-mediated IL10 synthesis; G alpha (i) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G-protein mediated events; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucagon-type ligand receptors; Hedgehog 'off' state; Hemostasis; Infectious disease; Integration of energy metabolism; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Olfactory Signaling Pathway; Opioid Signalling; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Platelet homeostasis; Post NMDA receptor activation events; Prostacyclin signalling through prostacyclin receptor; Regulation of insulin secretion; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transmission across Chemical Synapses; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-K03015355","pert_iname":"forskolin","canonical_smiles":"CN1CCN(CCCC(=O)O[C@H]2[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]4(O)C(=O)C[C@@](C)(O[C@]24C)C=C)CC1","inchi_key":"PAYHDZDDAHVPDU-ZQVYKFDISA-N","target":"ADCY2","MOA":"Adenylyl cyclase activator","is_touchstone":1,"pubchem_cid":"3413","chembl_id":"CHEMBL1358402","molregno":782286,"PubChem_ID":3413,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"forskolin","MOAclue":"Adenylyl cyclase activator","mergeMOA":"Adenylyl cyclase activator","t_gn_sym":"ADCY1; ADCY2; ADCY4; ADCY5; ADCY6; ADCY7; GNAL; GNAS","mergeTargets":"ADCY2; ADCY1; ADCY4; ADCY5; ADCY6; ADCY7; GNAL; GNAS","Ntar":8,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of GABAB receptors; Activation of NMDA receptors and postsynaptic events; Adenylate cyclase activating pathway; Adenylate cyclase inhibitory pathway; Adrenaline,noradrenaline inhibits insulin secretion; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Class B/2 (Secretin family receptors); DAG and IP3 signaling; Disease; FCGR3A-mediated IL10 synthesis; G alpha (i) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G-protein mediated events; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucagon-type ligand receptors; Hedgehog 'off' state; Hemostasis; Infectious disease; Integration of energy metabolism; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Olfactory Signaling Pathway; Opioid Signalling; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Platelet homeostasis; Post NMDA receptor activation events; Prostacyclin signalling through prostacyclin receptor; Regulation of insulin secretion; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transmission across Chemical Synapses; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-A56987319","pert_iname":"SQ-22536","canonical_smiles":"Nc1ncnc2n(cnc12)C1CCCO1","inchi_key":"UKHMZCMKHPHFOT-UHFFFAOYSA-N","target":"ADCY1","MOA":"Adenylyl cyclase inhibitor","is_touchstone":1,"pubchem_cid":"5270","chembl_id":"CHEMBL64239","molregno":100385,"PubChem_ID":5270,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SQ-22536","MOAclue":"Adenylyl cyclase inhibitor","mergeMOA":"Adenylyl cyclase inhibitor","t_gn_sym":"ADCY1; ADCY5","mergeTargets":"ADCY1; ADCY5","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of GABAB receptors; Activation of NMDA receptors and postsynaptic events; Adenylate cyclase activating pathway; Adenylate cyclase inhibitory pathway; Adrenaline,noradrenaline inhibits insulin secretion; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; DAG and IP3 signaling; Disease; FCGR3A-mediated IL10 synthesis; G alpha (i) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G-protein mediated events; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Hedgehog 'off' state; Infectious disease; Integration of energy metabolism; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Post NMDA receptor activation events; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transmission across Chemical Synapses; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-K62581435","pert_iname":"3-MPPI","canonical_smiles":"COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c4ccccc4[nH]c3c2=O)CC1","inchi_key":"AQASGOHUMGAWJJ-UHFFFAOYSA-N","target":"ADRA1A","MOA":"Adrenergic receptor ligand","NameAliasMer":"3-MPPI","mergeMOA":"Adrenergic receptor ligand","mergeTargets":"ADRA1A","Ntar":1,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A80280426","pert_iname":"AD-5467","canonical_smiles":"CC(C)C1Oc2c(cccc2N(CC(O)=O)C1=S)C(C)C","inchi_key":"CLDJCRWXLDLJLO-UHFFFAOYSA-N","target":"AKR1B1","MOA":"Aldose reductase inhibitor","NameAliasMer":"AD-5467","mergeMOA":"Aldose reductase inhibitor","mergeTargets":"AKR1B1","Ntar":1,"isLAD":false,"Target_pathway":"Fructose biosynthesis; Fructose metabolism; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Pregnenolone biosynthesis"}
{"pert_id":"BRD-K35498378","pert_iname":"alrestatin","canonical_smiles":"OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23","inchi_key":"GCUCIFQCGJIRNT-UHFFFAOYSA-N","target":"AKR1B1","MOA":"Aldose reductase inhibitor","is_touchstone":1,"pubchem_cid":"2120","chembl_id":"CHEMBL63055","molregno":96842,"PubChem_ID":2120,"DrugBank_ID":"DB02020","pref_name":"ALRESTATIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"usan_stem":"-stat-","usan_stem_definition":"enzyme inhibitors: aldose-reductase inhibitors|enzyme inhibitors: antihyperlipidemics (HMG-CoA inhibitors)","indication_class":"Enzyme Inhibitor (aldose reductase)","withdrawn_flag":0,"NameAliasMer":"alrestatin","MOAclue":"Aldose reductase inhibitor","mergeMOA":"Aldose reductase inhibitor","t_gn_sym":"AKR1B1","mergeTargets":"AKR1B1","Ntar":1,"isLAD":false,"Target_pathway":"Fructose biosynthesis; Fructose metabolism; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Pregnenolone biosynthesis"}
{"pert_id":"BRD-K98054437","pert_iname":"epalrestat","canonical_smiles":"CC(C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1","inchi_key":"CHNUOJQWGUIOLD-NFZZJPOKSA-N","target":"AKR1B1","MOA":"Aldose reductase inhibitor","NameAliasMer":"epalrestat","mergeMOA":"Aldose reductase inhibitor","t_gn_sym":"AKR1B10","mergeTargets":"AKR1B1; AKR1B10","Ntar":2,"isLAD":false,"Target_pathway":"Fructose biosynthesis; Fructose metabolism; Metabolism; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Pregnenolone biosynthesis; Retinoid metabolism and transport; Sensory Perception; Visual phototransduction"}
{"pert_id":"BRD-A63752151","pert_iname":"fidarestat","canonical_smiles":"NC(=O)C1CC2(NC(=O)NC2=O)c2cc(F)ccc2O1","inchi_key":"WAAPEIZFCHNLKK-UHFFFAOYSA-N","target":"AKR1B1","MOA":"Aldose reductase inhibitor","NameAliasMer":"fidarestat","mergeMOA":"Aldose reductase inhibitor","t_gn_sym":"AKR1A1; AKR1B1; AKR1B10","mergeTargets":"AKR1B1; AKR1A1; AKR1B10","Ntar":3,"isLAD":false,"Target_pathway":"Biological oxidations; Formation of xylulose-5-phosphate; Fructose biosynthesis; Fructose metabolism; Glutathione conjugation; Metabolism; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Phase II - Conjugation of compounds; Pregnenolone biosynthesis; Retinoid metabolism and transport; Sensory Perception; Visual phototransduction"}
{"pert_id":"BRD-A63780829","pert_iname":"hyperin","canonical_smiles":"OCC1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)C(O)C(O)C1O","inchi_key":"OVSQVDMCBVZWGM-UHFFFAOYSA-N","target":"AKR1B1","MOA":"Aldose reductase inhibitor","NameAliasMer":"hyperin","mergeMOA":"Aldose reductase inhibitor","mergeTargets":"AKR1B1","Ntar":1,"isLAD":false,"Target_pathway":"Fructose biosynthesis; Fructose metabolism; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Pregnenolone biosynthesis"}
{"pert_id":"BRD-K73991644","pert_iname":"isoquercetin","canonical_smiles":"OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O","inchi_key":"OVSQVDMCBVZWGM-QSOFNFLRSA-N","target":"AKR1B1","MOA":"Aldose reductase inhibitor","is_touchstone":1,"pubchem_cid":"5280804","chembl_id":"CHEMBL250450","molregno":420125,"PubChem_ID":5280804,"DrugBank_ID":"DB12665","pref_name":"ISOQUERCETIN","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"isoquercetin","MOAclue":"Aldose reductase inhibitor","mergeMOA":"Aldose reductase inhibitor","t_gn_sym":"ACE; AKR1B1","mergeTargets":"AKR1B1; ACE","Ntar":2,"isLAD":false,"Target_pathway":"Fructose biosynthesis; Fructose metabolism; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Peptide hormone metabolism; Pregnenolone biosynthesis"}
{"pert_id":"BRD-K68332390","pert_iname":"ponalrestat","canonical_smiles":"OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c3ccccc13","inchi_key":"LKBFFDOJUKLQNY-UHFFFAOYSA-N","target":"AKR1B1","MOA":"Aldose reductase inhibitor","is_touchstone":1,"pubchem_cid":"5278","chembl_id":"CHEMBL7679","molregno":2124,"PubChem_ID":5278,"pref_name":"PONALRESTAT","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1988,"usan_stem":"-nal-; -stat","usan_stem_definition":"narcotic agonists/antagonists (normorphine type); enzyme inhibitors: aldose-reductase inhibitors","indication_class":"Inhibitor (aldose reductase)","withdrawn_flag":0,"NameAliasMer":"ponalrestat","MOAclue":"Aldose reductase inhibitor","mergeMOA":"Aldose reductase inhibitor","t_gn_sym":"AKR1B1","mergeTargets":"AKR1B1","Ntar":1,"isLAD":false,"Target_pathway":"Fructose biosynthesis; Fructose metabolism; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Pregnenolone biosynthesis"}
{"pert_id":"BRD-K37206356","pert_iname":"rhamnetin","canonical_smiles":"COc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3","inchi_key":"JGUZGNYPMHHYRK-UHFFFAOYSA-N","target":"ALOX5","MOA":"Aldose reductase inhibitor","is_touchstone":1,"pubchem_cid":"5281691","chembl_id":"CHEMBL312163","molregno":121242,"PubChem_ID":5281691,"pref_name":"RHAMNETIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"rhamnetin","MOAclue":"HDAC inhibitor","mergeMOA":"Aldose reductase inhibitor; HDAC inhibitor","t_gn_sym":"ALOX5; MAPK8","mergeTargets":"ALOX5; MAPK8","Ntar":2,"isLAD":false,"Target_pathway":"Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of the AP-1 family of transcription factors; Apoptosis; Arachidonic acid metabolism; Axon guidance; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cell death signalling via NRAGE, NRIF and NADE; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Death Receptor Signalling; Developmental Biology; Disease; FCERI mediated MAPK activation; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-18 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Killing mechanisms; Leishmania infection; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolism; Metabolism of lipids; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Oxidative Stress Induced Senescence; Programmed Cell Death; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Signal Transduction; Signaling by Interleukins; Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; WNT5:FZD7-mediated leishmania damping; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-A89164055","pert_iname":"sorbinil","canonical_smiles":"Fc1ccc2OCCC3(NC(=O)NC3=O)c2c1","inchi_key":"LXANPKRCLVQAOG-UHFFFAOYSA-N","target":"AKR1B1","MOA":"Aldose reductase inhibitor","NameAliasMer":"sorbinil","mergeMOA":"Aldose reductase inhibitor","t_gn_sym":"AKR1B1; AKR1B10; MS4A1","mergeTargets":"AKR1B1; AKR1B10; MS4A1","Ntar":3,"isLAD":false,"Target_pathway":"Fructose biosynthesis; Fructose metabolism; Metabolism; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Pregnenolone biosynthesis; Retinoid metabolism and transport; Sensory Perception; Visual phototransduction"}
{"pert_id":"BRD-K85693895","pert_iname":"tolrestat","canonical_smiles":"COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O","inchi_key":"LUBHDINQXIHVLS-UHFFFAOYSA-N","target":"AKR1B1","MOA":"Aldose reductase inhibitor","NameAliasMer":"tolrestat","mergeMOA":"Aldose reductase inhibitor","t_gn_sym":"AKR1A1; AKR1B1; AKR1B10","mergeTargets":"AKR1B1; AKR1A1; AKR1B10","Ntar":3,"isLAD":false,"Target_pathway":"Biological oxidations; Formation of xylulose-5-phosphate; Fructose biosynthesis; Fructose metabolism; Glutathione conjugation; Metabolism; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Phase II - Conjugation of compounds; Pregnenolone biosynthesis; Retinoid metabolism and transport; Sensory Perception; Visual phototransduction"}
{"pert_id":"BRD-K30331124","pert_iname":"ASC-J9","canonical_smiles":"COc1ccc(cc1OC)C=CC(=O)CC(=O)C=Cc1ccc(OC)c(OC)c1","inchi_key":"HMJSBVCDPKODEX-NXZHAISVSA-N","target":"AR","MOA":"Androgen receptor enhancer","NameAliasMer":"ASC-J9","mergeMOA":"Androgen receptor enhancer","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K55186349","pert_iname":"BRD-K55186349","canonical_smiles":"[O-][N+](=O)c1ccc(cc1)C(=O)Oc1coc(CSc2ncccn2)cc1=O","inchi_key":"UASIRTUMPRQVFY-UHFFFAOYSA-N","target":"APLNR","MOA":"Apelin receptor antagonist","is_touchstone":0,"pubchem_cid":"7217941","chembl_id":"CHEMBL2158347","molregno":1424882,"PubChem_ID":7217941,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K55186349","mergeMOA":"Apelin receptor antagonist","mergeTargets":"APLNR","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K85518562","pert_iname":"cilastatin","canonical_smiles":"CC1(C)C[C@@H]1C(=O)N/C(=CCCCCSC[C@H](N)C(=O)O)/C(=O)O","inchi_key":"DHSUYTOATWAVLW-WFVMDLQDSA-N","target":"DPEP1","MOA":"Dehydropeptidase inhibitor","is_touchstone":1,"pubchem_cid":"6435415","chembl_id":"CHEMBL766","molregno":43261,"PubChem_ID":6435415,"DrugBank_ID":"DB01597","pref_name":"CILASTATIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1985,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"availability_type":1,"usan_stem":"-stat-","usan_stem_definition":"enzyme inhibitors: antihyperlipidemics (HMG-CoA inhibitors)","indication_class":"Enzyme Inhibitor","withdrawn_flag":0,"mechanism_of_action":"Renal dipeptidase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cilastatin","MOAclue":"Dehydropeptidase inhibitor","mergeMOA":"Dehydropeptidase inhibitor; Renal dipeptidase inhibitor","t_gn_sym":"DPEP1","mergeTargets":"DPEP1","Ntar":1,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Biological oxidations; Disease; Fatty acid metabolism; Infectious disease; LTC4-CYSLTR mediated IL4 production; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of lipids; Synthesis of Leukotrienes (LT) and Eoxins (EX)"}
{"pert_id":"BRD-A90311807","pert_iname":"cilastatin","canonical_smiles":"CC1(C)CC1C(=O)NC(=CCCCCSCC(N)C(=O)O)C(=O)O","inchi_key":"DHSUYTOATWAVLW-UHFFFAOYSA-N","target":"DPEP1","MOA":"Dehydropeptidase inhibitor","is_touchstone":1,"pubchem_cid":"6435415","chembl_id":"CHEMBL766","molregno":43261,"PubChem_ID":6435415,"DrugBank_ID":"DB01597","pref_name":"CILASTATIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1985,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"availability_type":1,"usan_stem":"-stat-","usan_stem_definition":"enzyme inhibitors: antihyperlipidemics (HMG-CoA inhibitors)","indication_class":"Enzyme Inhibitor","withdrawn_flag":0,"mechanism_of_action":"Renal dipeptidase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cilastatin","MOAclue":"Dehydropeptidase inhibitor","mergeMOA":"Dehydropeptidase inhibitor; Renal dipeptidase inhibitor","t_gn_sym":"DPEP1","mergeTargets":"DPEP1","Ntar":1,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Biological oxidations; Disease; Fatty acid metabolism; Infectious disease; LTC4-CYSLTR mediated IL4 production; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of lipids; Synthesis of Leukotrienes (LT) and Eoxins (EX)"}
{"pert_id":"BRD-K62370608","pert_iname":"cilastatin","canonical_smiles":"CC1(C)C[C@H]1C(=O)NC(C(O)=O)=C/CCCCSC[C@@H](N)C(O)=O","inchi_key":"DHSUYTOATWAVLW-RXOUDOFYSA-N","target":"DPEP1","MOA":"Dehydropeptidase inhibitor","is_touchstone":1,"pubchem_cid":"6435415","chembl_id":"CHEMBL766","molregno":43261,"PubChem_ID":6435415,"DrugBank_ID":"DB01597","pref_name":"CILASTATIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1985,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"availability_type":1,"usan_stem":"-stat-","usan_stem_definition":"enzyme inhibitors: antihyperlipidemics (HMG-CoA inhibitors)","indication_class":"Enzyme Inhibitor","withdrawn_flag":0,"mechanism_of_action":"Renal dipeptidase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cilastatin","MOAclue":"Dehydropeptidase inhibitor","mergeMOA":"Dehydropeptidase inhibitor; Renal dipeptidase inhibitor","t_gn_sym":"DPEP1","mergeTargets":"DPEP1","Ntar":1,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Biological oxidations; Disease; Fatty acid metabolism; Infectious disease; LTC4-CYSLTR mediated IL4 production; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of lipids; Synthesis of Leukotrienes (LT) and Eoxins (EX)"}
{"pert_id":"BRD-K62309135","pert_iname":"L-glutamic-acid","canonical_smiles":"N[C@@H](CCC(O)=O)C(O)=O","inchi_key":"WHUUTDBJXJRKMK-VKHMYHEASA-N","target":"GRM7; GRM8","MOA":"Glutamate receptor agonist","NameAliasMer":"L-glutamic-acid","mergeMOA":"Glutamate receptor agonist","mergeTargets":"GRM7; GRM8","Ntar":2,"isLAD":true,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K24771047","pert_iname":"ampalex","canonical_smiles":"O=C(N1CCCCC1)c1ccc2nccnc2c1","inchi_key":"ANDGGVOPIJEHOF-UHFFFAOYSA-N","target":"GRIA1","MOA":"Glutamate receptor agonist","NameAliasMer":"ampalex","mergeMOA":"Glutamate receptor agonist","mergeTargets":"GRIA1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of AMPA receptors; Activation of NMDA receptors and postsynaptic events; Asparagine N-linked glycosylation; COPII-mediated vesicle transport; Cargo concentration in the ER; ER to Golgi Anterograde Transport; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Long-term potentiation; Membrane Trafficking; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Post-translational protein modification; Protein-protein interactions at synapses; Synaptic adhesion-like molecules; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport"}
{"pert_id":"BRD-K88611939","pert_iname":"aniracetam","canonical_smiles":"COc1ccc(cc1)C(=O)N1CCCC1=O","inchi_key":"ZXNRTKGTQJPIJK-UHFFFAOYSA-N","target":"DRD2; GRIA1; GRIA2; GRIA3; HTR2A","MOA":"Glutamate receptor agonist","is_touchstone":1,"pubchem_cid":"2196","chembl_id":"CHEMBL36994","molregno":53591,"PubChem_ID":2196,"DrugBank_ID":"DB04599","pref_name":"ANIRACETAM","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"usan_stem":"-racetam","usan_stem_definition":"nootropes (piracetam type)","indication_class":"Mental Performance Enhancer","withdrawn_flag":0,"NameAliasMer":"aniracetam","MOAclue":"Glutamate receptor agonist","mergeMOA":"Glutamate receptor agonist","t_gn_sym":"GRIA1; GRIA3; GRIA4","mergeTargets":"DRD2; GRIA1; GRIA2; GRIA3; HTR2A; GRIA4","Ntar":6,"isLAD":false,"Target_pathway":"Activation of AMPA receptors; Activation of NMDA receptors and postsynaptic events; Amine ligand-binding receptors; Asparagine N-linked glycosylation; COPII-mediated vesicle transport; Cargo concentration in the ER; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; ER to Golgi Anterograde Transport; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Long-term potentiation; MECP2 regulates neuronal receptors and channels; Membrane Trafficking; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Post-translational protein modification; Protein-protein interactions at synapses; RNA Polymerase II Transcription; Serotonin receptors; Signal Transduction; Signaling by GPCR; Synaptic adhesion-like molecules; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport"}
{"pert_id":"BRD-A20589515","pert_iname":"dihydroxyphenylglycine","canonical_smiles":"NC(C(O)=O)c1cc(O)cc(O)c1","inchi_key":"HOOWCUZPEFNHDT-UHFFFAOYSA-N","target":"GRM1; GRM5","MOA":"Glutamate receptor agonist","is_touchstone":1,"pubchem_cid":"108001","chembl_id":"CHEMBL66105","molregno":106109,"PubChem_ID":108001,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dihydroxyphenylglycine","MOAclue":"Glutamate receptor agonist","mergeMOA":"Glutamate receptor agonist","t_gn_sym":"GRM1","mergeTargets":"GRM1; GRM5","Ntar":2,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K65359424","pert_iname":"eglumetad","canonical_smiles":"N[C@]1(CC[C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O","inchi_key":"VTAARTQTOOYTES-RGDLXGNYSA-N","target":"GRM2; GRM3","MOA":"Glutamate receptor agonist","NameAliasMer":"eglumetad","mergeMOA":"Glutamate receptor agonist","mergeTargets":"GRM2; GRM3","Ntar":2,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K49519144","pert_iname":"LY-2140023","canonical_smiles":"N[C@]1(CS(=O)(=O)[C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O","inchi_key":"AVDUGNCTZRCAHH-MDASVERJSA-N","target":"GRM3","MOA":"Glutamate receptor agonist","is_touchstone":1,"pubchem_cid":"9834591","chembl_id":"CHEMBL375611","molregno":366096,"PubChem_ID":9834591,"pref_name":"LY404039","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Metabotropic glutamate receptor 2 agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Active metabolite of LY2140023","NameAliasMer":"LY-2140023","MOAclue":"Glutamate receptor agonist","mergeMOA":"Glutamate receptor agonist; Metabotropic glutamate receptor 2 agonist","t_gn_sym":"GRM2; GRM3","mergeTargets":"GRM3; GRM2","Ntar":2,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A02508087","pert_iname":"NMDA","canonical_smiles":"CNC(CC(O)=O)C(O)=O","inchi_key":"HOKKHZGPKSLGJE-UHFFFAOYSA-N","target":"GRIN1; GRIN2A; GRIN2B","MOA":"Glutamate receptor agonist","NameAliasMer":"NMDA","mergeMOA":"Glutamate receptor agonist","t_gn_sym":"GRIN2D","mergeTargets":"GRIN1; GRIN2A; GRIN2B; GRIN2D","Ntar":4,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-A59709458","pert_iname":"PHCCC","canonical_smiles":"ON=C1/C2CC2(Oc2ccccc12)C(=O)Nc1ccccc1","inchi_key":"FPXPIEZPAXSELW-CYVLTUHYSA-N","target":"GRM1; GRM4","MOA":"Glutamate receptor agonist","is_touchstone":1,"pubchem_cid":"5866327","chembl_id":"CHEMBL164770","molregno":274747,"PubChem_ID":5866327,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PHCCC","MOAclue":"Glutamate receptor agonist","mergeMOA":"Glutamate receptor agonist","t_gn_sym":"GRM1; GRM4","mergeTargets":"GRM1; GRM4","Ntar":2,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A48257147","pert_iname":"PHCCC","canonical_smiles":"ON=C1C2CC2(Oc3ccccc13)C(=O)Nc4ccccc4","inchi_key":"FPXPIEZPAXSELW-UHFFFAOYSA-N","target":"GRM1; GRM4","MOA":"Glutamate receptor agonist","is_touchstone":1,"pubchem_cid":"5866327","chembl_id":"CHEMBL164770","molregno":274747,"PubChem_ID":5866327,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PHCCC","MOAclue":"Glutamate receptor agonist","mergeMOA":"Glutamate receptor agonist","t_gn_sym":"GRM1; GRM4","mergeTargets":"GRM1; GRM4","Ntar":2,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K35531059","pert_iname":"molsidomine","canonical_smiles":"CCOC(=O)/N=c1/c[n+]([n-]o1)N2CCOCC2","inchi_key":"XLFWDASMENKTKL-UHFFFAOYSA-N","target":"GUCY1A1","MOA":"Guanylyl cyclase activator","is_touchstone":1,"pubchem_cid":"5360788","NameAliasMer":"molsidomine","MOAclue":"Guanylyl cyclase activator","mergeMOA":"Guanylyl cyclase activator","t_gn_sym":"GUCY1A2; GUCY1A3","mergeTargets":"GUCY1A1; GUCY1A2; GUCY1A3","Ntar":3,"isLAD":false,"Target_pathway":"Hemostasis; Muscle contraction; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; Smooth Muscle Contraction"}
{"pert_id":"BRD-K63861289","pert_iname":"molsidomine","canonical_smiles":"CCOC(=O)Nc1c[n+](no1)N1CCOCC1","inchi_key":"XLFWDASMENKTKL-UHFFFAOYSA-O","target":"GUCY1A1","MOA":"Guanylyl cyclase activator","is_touchstone":1,"pubchem_cid":"5360788","NameAliasMer":"molsidomine","MOAclue":"Guanylyl cyclase activator","mergeMOA":"Guanylyl cyclase activator","t_gn_sym":"GUCY1A2; GUCY1A3","mergeTargets":"GUCY1A1; GUCY1A2; GUCY1A3","Ntar":3,"isLAD":false,"Target_pathway":"Hemostasis; Muscle contraction; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; Smooth Muscle Contraction"}
{"pert_id":"BRD-K60476892","pert_iname":"YC-1","canonical_smiles":"OCc1ccc(o1)c2nn(Cc3ccccc3)c4ccccc24","inchi_key":"OQQVFCKUDYMWGV-UHFFFAOYSA-N","target":"GUCY1A2; HIF1A","MOA":"Guanylyl cyclase activator","is_touchstone":1,"pubchem_cid":"5712","chembl_id":"CHEMBL333985","molregno":202965,"PubChem_ID":5712,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"YC-1","MOAclue":"Guanylyl cyclase activator","mergeMOA":"Guanylyl cyclase activator","t_gn_sym":"GUCY1A2; GUCY1A3; GUCY1B3; HIF1A","mergeTargets":"GUCY1A2; HIF1A; GUCY1A3; GUCY1B3","Ntar":4,"isLAD":false,"Target_pathway":"Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytokine Signaling in Immune system; Deubiquitination; Hemostasis; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism of proteins; Muscle contraction; NOTCH1 Intracellular Domain Regulates Transcription; Neddylation; Nitric oxide stimulates guanylate cyclase; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PTK6 Expression; PTK6 promotes HIF1A stabilization; Platelet homeostasis; Post-translational protein modification; Regulation of gene expression by Hypoxia-inducible Factor; STAT3 nuclear events downstream of ALK signaling; Signal Transduction; Signaling by ALK; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Smooth Muscle Contraction; Ub-specific processing proteases"}
{"pert_id":"BRD-K62792802","pert_iname":"LY-83583","canonical_smiles":"O=C1C=C(Nc2ccccc2)C(=O)c3cccnc13","inchi_key":"GXIJYWUWLNHKNW-UHFFFAOYSA-N","target":"GUCY1A2","MOA":"Guanylyl cyclase inhibitor","is_touchstone":1,"pubchem_cid":"3976","chembl_id":"CHEMBL312487","molregno":131222,"PubChem_ID":3976,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LY-83583","MOAclue":"Guanylyl cyclase inhibitor","mergeMOA":"Guanylyl cyclase inhibitor","t_gn_sym":"GUCY1A2","mergeTargets":"GUCY1A2","Ntar":1,"isLAD":false,"Target_pathway":"Hemostasis; Muscle contraction; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; Smooth Muscle Contraction"}
{"pert_id":"BRD-K44827188","pert_iname":"vismodegib","canonical_smiles":"Clc1cc(ccc1C(=O)Nc1ccc(Cl)c(c1)-c1ccccn1)S(C)(=O)=O","inchi_key":"BPQMGSKTAYIVFO-UHFFFAOYSA-N","target":"SMO","MOA":"Hedgehog pathway inhibitor; Smoothened receptor antagonist","NameAliasMer":"vismodegib","mergeMOA":"Hedgehog pathway inhibitor; Smoothened receptor antagonist","t_gn_sym":"SHH; SMO","mergeTargets":"SMO; SHH","Ntar":2,"isLAD":false,"Target_pathway":"Activation of SMO; BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cilium Assembly; Class B/2 (Secretin family receptors); Disease; Diseases of signal transduction by growth factor receptors and second messengers; GPCR ligand binding; HHAT G278V doesn't palmitoylate Hh-Np; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hh mutants abrogate ligand secretion; Hh mutants are degraded by ERAD; Ligand-receptor interactions; Organelle biogenesis and maintenance; Release of Hh-Np from the secreting cell; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog"}
{"pert_id":"BRD-K91290917","pert_iname":"amodiaquine","canonical_smiles":"CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O","inchi_key":"OVCDSSHSILBFBN-UHFFFAOYSA-N","target":"HNMT","MOA":"Histamine receptor agonist","is_touchstone":1,"pubchem_cid":"2165","NameAliasMer":"amodiaquine","MOAclue":"Histamine receptor agonist","mergeMOA":"Histamine receptor agonist","t_gn_sym":"CYP2C8; HNMT","mergeTargets":"HNMT; CYP2C8","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Histidine catabolism; Metabolism; Metabolism of amino acids and derivatives; Metabolism of ingested SeMet, Sec, MeSec into H2Se; Metabolism of lipids; Phase I - Functionalization of compounds; Selenoamino acid metabolism; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K91315211","pert_iname":"betahistine","canonical_smiles":"CNCCc1ccccn1","inchi_key":"UUQMNUMQCIQDMZ-UHFFFAOYSA-N","target":"HRH3; HRH1","MOA":"Histamine receptor agonist; Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"2366","chembl_id":"CHEMBL24441","molregno":32459,"PubChem_ID":2366,"DrugBank_ID":"DB06698","pref_name":"BETAHISTINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":-1,"indication_class":"Vasodilator","withdrawn_flag":0,"mechanism_of_action":"Histamine H1 receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Betahistine has a very strong affinity as an antagonist for histamine H3 receptors and a weak affinity as an agonist for histamine H1 receptors. Its efficacy can be explained by mechanisms targeting these histamine receptors (HRs) at three different levels: the vascular tree, with an increase of cochlear and vestibular blood flow involving the H1R; the central nervous system, with an increase of histamine turnover implicating the H3R, and the peripheral labyrinth, with a decrease of vestibular input implying the H3R/H4R.","selectivity_comment":"Betahistine is a strong Histamine H3 receptor antagonist and a weak Histamine H1 agonist.","NameAliasMer":"betahistine","MOAclue":"Histamine receptor agonist; Histamine receptor antagonist","mergeMOA":"Histamine receptor agonist; Histamine receptor antagonist; Histamine H1 receptor agonist","t_gn_sym":"HRH1; HRH3","mergeTargets":"HRH3; HRH1","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K20075662","pert_iname":"betazole","canonical_smiles":"NCCc1cc[nH]n1","inchi_key":"JXDFEQONERDKSS-UHFFFAOYSA-N","target":"HRH2","MOA":"Histamine receptor agonist","is_touchstone":0,"pubchem_cid":"16051987","chembl_id":"CHEMBL1200949","molregno":674900,"PubChem_ID":16051987,"pref_name":"BETAZOLE HYDROCHLORIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"withdrawn_flag":0,"mechanism_of_action":"Histamine H2 receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"betazole","mergeMOA":"Histamine receptor agonist; Histamine H2 receptor agonist","t_gn_sym":"HRH2","mergeTargets":"HRH2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K01674964","pert_iname":"histamine","canonical_smiles":"NCCc1c[nH]cn1","inchi_key":"NTYJJOPFIAHURM-UHFFFAOYSA-N","target":"HRH3; HRH1; HRH2; HRH4","MOA":"Histamine receptor agonist","NameAliasMer":"histamine","mergeMOA":"Histamine receptor agonist","t_gn_sym":"HRH2; HRH3; HRH4; SLC18A2","mergeTargets":"HRH3; HRH1; HRH2; HRH4; SLC18A2","Ntar":5,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine Neurotransmitter Release Cycle; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K25906698","pert_iname":"immepip","canonical_smiles":"C(C1CCNCC1)c1c[nH]cn1","inchi_key":"MCNGUYXRBCIGOV-UHFFFAOYSA-N","target":"HRH3","MOA":"Histamine receptor agonist","is_touchstone":1,"pubchem_cid":"3035842","chembl_id":"CHEMBL18661","molregno":21534,"PubChem_ID":3035842,"pref_name":"IMMEPIP","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"immepip","MOAclue":"Histamine receptor agonist","mergeMOA":"Histamine receptor agonist","t_gn_sym":"HRH3; HRH4","mergeTargets":"HRH3; HRH4","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K49519092","pert_iname":"immethridine","canonical_smiles":"C(c1cnc[nH]1)c1ccncc1","inchi_key":"DFVSGZHJSIEEQQ-UHFFFAOYSA-N","target":"HRH3","MOA":"Histamine receptor agonist","is_touchstone":1,"pubchem_cid":"9989505","chembl_id":"CHEMBL82298","molregno":127416,"PubChem_ID":9989505,"pref_name":"IMMETHRIDINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"immethridine","MOAclue":"Histamine receptor agonist","mergeMOA":"Histamine receptor agonist","t_gn_sym":"HRH3","mergeTargets":"HRH3","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K52662033","pert_iname":"lidocaine","canonical_smiles":"CCN(CC)CC(=O)Nc1c(C)cccc1C","inchi_key":"NNJVILVZKWQKPM-UHFFFAOYSA-N","target":"SCN5A; SCN9A; SCN10A","MOA":"Histamine receptor agonist","is_touchstone":1,"pubchem_cid":"3676","chembl_id":"CHEMBL79","molregno":6723,"PubChem_ID":3676,"DrugBank_ID":"DB00281","pref_name":"LIDOCAINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1948,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-caine","usan_stem_definition":"local anesthetics","indication_class":"Anesthetic (local),Anesthetic (topical)","withdrawn_flag":0,"mechanism_of_action":"Sodium channel alpha subunit blocker","action_type":"BLOCKER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"lidocaine","MOAclue":"Histamine receptor agonist","mergeMOA":"Histamine receptor agonist; Sodium channel alpha subunit blocker","t_gn_sym":"CES2; CES5A; EGFR; LTF; ORM1; ORM2; SCN10A; SCN4A; SCN5A; SCN9A; TF","mergeTargets":"SCN5A; SCN9A; SCN10A; CES2; CES5A; EGFR; LTF; ORM1; ORM2; SCN4A; TF","Ntar":11,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Antimicrobial peptides; Axon guidance; Biological oxidations; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Interaction between L1 and Ankyrins; Intracellular signaling by second messengers; Iron uptake and transport; L1CAM interactions; Latent infection - Other responses of Mtb to phagocytosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of proteins; Metal sequestration by antimicrobial proteins; Mtb iron assimilation by chelation; Muscle contraction; NGF-stimulated transcription; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transferrin endocytosis and recycling; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-A29623586","pert_iname":"anisodamine","canonical_smiles":"CN1C2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)c1ccccc1","inchi_key":"WTQYWNWRJNXDEG-GZPFGDLZSA-N","target":"ADRA1A","MOA":"Lipid peroxidase inhibitor","NameAliasMer":"anisodamine","mergeMOA":"Lipid peroxidase inhibitor","mergeTargets":"ADRA1A","Ntar":1,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A07232941","pert_iname":"8-M-PDOT","canonical_smiles":"CCC(=O)NC1CCc2cccc(OC)c2C1","inchi_key":"RVIGBTUDFAGRTQ-UHFFFAOYSA-N","target":"MTNR1A; MTNR1B","MOA":"Melatonin receptor agonist","NameAliasMer":"8-M-PDOT","mergeMOA":"Melatonin receptor agonist","mergeTargets":"MTNR1A; MTNR1B","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K84698278","pert_iname":"agomelatine","canonical_smiles":"COc1ccc2cccc(CCNC(C)=O)c2c1","inchi_key":"YJYPHIXNFHFHND-UHFFFAOYSA-N","target":"HTR2C; MTNR1A; MTNR1B","MOA":"Melatonin receptor agonist; Serotonin receptor antagonist","NameAliasMer":"agomelatine","mergeMOA":"Melatonin receptor agonist; Serotonin receptor antagonist","t_gn_sym":"GPR50; MTNR1A; MTNR1B","mergeTargets":"HTR2C; MTNR1A; MTNR1B; GPR50","Ntar":4,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K97530723","pert_iname":"melatonin","canonical_smiles":"COc1ccc2[nH]cc(CCNC(C)=O)c2c1","inchi_key":"DRLFMBDRBRZALE-UHFFFAOYSA-N","target":"MTNR1A; MTNR1B","MOA":"Melatonin receptor agonist; Nitric oxide synthase inhibitor","is_touchstone":0,"pubchem_cid":"896","chembl_id":"CHEMBL45","molregno":3012,"PubChem_ID":896,"DrugBank_ID":"DB01065","pref_name":"MELATONIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"mechanism_of_action":"Melatonin receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Sleep promoting activity.","selectivity_comment":"Active at the MT1, MT2 and MT3 receptors but the MT1 and MT2 are thought to be most relevant to the mechanism of action.","NameAliasMer":"melatonin","mergeMOA":"Melatonin receptor agonist; Nitric oxide synthase inhibitor","t_gn_sym":"ASMT; CALM1; CALM2; CALM3; CALR; EPX; MPO; MTNR1A; MTNR1B; NQO2","mergeTargets":"MTNR1A; MTNR1B; ASMT; CALM1; CALM2; CALM3; CALR; EPX; MPO; NQO2","Ntar":10,"isLAD":true,"Target_pathway":"ATF6 (ATF6-alpha) activates chaperone genes; ATF6 (ATF6-alpha) activates chaperones; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen Presentation: Folding, assembly and peptide loading of class I MHC; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Antigen processing-Cross presentation; Asparagine N-linked glycosylation; Assembly of Viral Components at the Budding Site; Beta-catenin independent WNT signaling; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Calnexin/calreticulin cycle; Cam-PDE 1 activation; Cardiac conduction; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; DAG and IP3 signaling; DARPP-32 events; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ER-Phagosome pathway; ESR-mediated signaling; Events associated with phagocytolytic activity of PMN cells; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Influenza Infection; Innate Immune System; Inositol phosphate metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; N-glycan trimming in the ER and Calnexin/Calreticulin cycle; Negative regulation of NMDA receptor-mediated neuronal transmission; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Scavenging by Class A Receptors; Scavenging by Class F Receptors; Sensory Perception; Serotonin and melatonin biosynthesis; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Unfolded Protein Response (UPR); Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Virus Assembly and Release; Visual phototransduction; eNOS activation"}
{"pert_id":"BRD-K28761891","pert_iname":"ramelteon","canonical_smiles":"CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12","inchi_key":"YLXDSYKOBKBWJQ-LBPRGKRZSA-N","target":"MTNR1A; MTNR1B","MOA":"Melatonin receptor agonist","NameAliasMer":"ramelteon","mergeMOA":"Melatonin receptor agonist","t_gn_sym":"MTNR1A; MTNR1B","mergeTargets":"MTNR1A; MTNR1B","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K07857022","pert_iname":"alvimopan","canonical_smiles":"C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1","inchi_key":"UPNUIXSCZBYVBB-JVFUWBCBSA-N","target":"OPRD1; OPRK1; OPRM1","MOA":"Opioid receptor antagonist","NameAliasMer":"alvimopan","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"OPRD1; OPRK1; OPRM1","mergeTargets":"OPRD1; OPRK1; OPRM1","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K95110148","pert_iname":"beta-funaltrexamine","canonical_smiles":"COC(=O)C=CC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45","inchi_key":"PQKHESYTSKMWFP-WZJCLRDWSA-N","target":"OPRM1","MOA":"Opioid receptor antagonist","NameAliasMer":"beta-funaltrexamine","mergeMOA":"Opioid receptor antagonist","mergeTargets":"OPRM1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K18722736","pert_iname":"BRD-K18722736","canonical_smiles":"Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)C(C[C@@]35O)=Cc1ccccc1","inchi_key":"WXOUFNFMPVMGFZ-BDQAUFNLSA-N","target":"OPRD1","MOA":"Opioid receptor antagonist","is_touchstone":0,"pubchem_cid":"5310988","chembl_id":"CHEMBL252172","molregno":418977,"PubChem_ID":5310988,"pref_name":"BNTX","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K18722736","mergeMOA":"Opioid receptor antagonist","mergeTargets":"OPRD1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Interleukin-4 and Interleukin-13 signaling; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-K17705806","pert_iname":"JTC-801","canonical_smiles":"CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1","inchi_key":"VTGBZWHPJFMTKS-UHFFFAOYSA-N","target":"OPRL1","MOA":"Opioid receptor antagonist","is_touchstone":1,"pubchem_cid":"5311340","chembl_id":"CHEMBL140979","molregno":236661,"PubChem_ID":5311340,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JTC-801","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"OPRL1; VWF","mergeTargets":"OPRL1; VWF","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Defective F8 binding to von Willebrand factor; Defective F8 cleavage by thrombin; Defective factor VIII causes hemophilia A; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Diseases of signal transduction by growth factor receptors and second messengers; Formation of Fibrin Clot (Clotting Cascade); G alpha (i) signalling events; GP1b-IX-V activation signalling; GPCR downstream signalling; GPCR ligand binding; GRB2:SOS provides linkage to MAPK signaling for Integrins; Hemostasis; Integrin signaling; Intrinsic Pathway of Fibrin Clot Formation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Oncogenic MAPK signaling; Paradoxical activation of RAF signaling by kinase inactive BRAF; Peptide ligand-binding receptors; Platelet Adhesion to exposed collagen; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; RAF/MAP kinase cascade; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; p130Cas linkage to MAPK signaling for integrins"}
{"pert_id":"BRD-A59215453","pert_iname":"lobelanidine","canonical_smiles":"CN1C(CC(O)c2ccccc2)CCCC1CC(O)c3ccccc3","inchi_key":"OWGJQNXIWMMDTH-UHFFFAOYSA-N","target":"OPRM1; SLC18A2","MOA":"Opioid receptor antagonist; Dopamine receptor modulator; Acetylcholine receptor antagonist; Vesicular monoamine transporter ligand","is_touchstone":1,"pubchem_cid":"96946","chembl_id":"CHEMBL1906848","molregno":1247434,"PubChem_ID":96946,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"lobelanidine","MOAclue":"Acetylcholine receptor antagonist; Dopamine receptor modulator; Opioid receptor antagonist; Vesicular monoamine transporter ligand","mergeMOA":"Opioid receptor antagonist; Dopamine receptor modulator; Acetylcholine receptor antagonist; Vesicular monoamine transporter ligand","t_gn_sym":"CHRNA10; CHRNA4; CHRNA9; CHRNB2; OPRM1; SLC18A2","mergeTargets":"OPRM1; SLC18A2; CHRNA10; CHRNA4; CHRNA9; CHRNB2","Ntar":6,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine inhibits contraction of outer hair cells; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Dopamine Neurotransmitter Release Cycle; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Opioid Signalling; Peptide ligand-binding receptors; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; RNA Polymerase II Transcription; SLC-mediated transmembrane transport; Sensory Perception; Sensory processing of sound; Sensory processing of sound by outer hair cells of the cochlea; Serotonin Neurotransmitter Release Cycle; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K33732501","pert_iname":"methylnaltrexone","canonical_smiles":"C[N@@+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@]3(O)CCC4=O)ccc5O","inchi_key":"JVLBPIPGETUEET-RESYIPQXSA-O","target":"OPRK1; OPRM1","MOA":"Opioid receptor antagonist","NameAliasMer":"methylnaltrexone","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"OPRK1; OPRM1","mergeTargets":"OPRK1; OPRM1","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A72767275","pert_iname":"nalmefene","canonical_smiles":"Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(=C)CCC35O","inchi_key":"WJBLNOPPDWQMCH-UHFFFAOYSA-N","target":"OPRD1; OPRK1; OPRM1","MOA":"Opioid receptor antagonist","NameAliasMer":"nalmefene","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"OPRD1; OPRK1; OPRM1","mergeTargets":"OPRD1; OPRK1; OPRM1","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A70461345","pert_iname":"naloxone","canonical_smiles":"Oc1ccc2C[C@H]3N(CC=C)CC[C@]4(C5Oc1c24)[C@@]3(O)CCC5=O","inchi_key":"UZHSEJADLWPNLE-OGLQFSJHSA-N","target":"OPRD1; OPRK1; OPRM1","MOA":"Opioid receptor antagonist","is_touchstone":0,"pubchem_cid":"5284596","chembl_id":"CHEMBL80","molregno":6902,"PubChem_ID":5284596,"DrugBank_ID":"DB01183","pref_name":"NALOXONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1971,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"usan_stem":"nal-","usan_stem_definition":"narcotic agonists/antagonists (normorphine type)","indication_class":"Antagonist (to narcotics)","withdrawn_flag":0,"NameAliasMer":"naloxone","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"CES1; CREB1; ESR1; OPRD1; OPRK1; OPRM1; TLR4","mergeTargets":"OPRD1; OPRK1; OPRM1; CES1; CREB1; ESR1; TLR4","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AKT phosphorylates targets in the nucleus; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen processing-Cross presentation; Apoptosis; Axon guidance; Biological oxidations; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; DAG and IP3 signaling; Deubiquitination; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; ER-Phagosome pathway; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCGR3A-mediated IL10 synthesis; G alpha (i) signalling events; G alpha (q) signalling events; G-protein activation; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Heme signaling; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription factors; MECP2 regulates transcription of neuronal ligands; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NGF-stimulated transcription; NOTCH2 intracellular domain regulates transcription; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Post-translational protein modification; Programmed Cell Death; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of MECP2 expression and activity; Regulation of RUNX2 expression and activity; Regulation of TLR by endogenous ligand; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH2; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K67511046","pert_iname":"naloxone","canonical_smiles":"Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O","inchi_key":"UZHSEJADLWPNLE-GRGSLBFTSA-N","target":"OPRD1; OPRK1; OPRM1","MOA":"Opioid receptor antagonist","is_touchstone":0,"pubchem_cid":"5284596","chembl_id":"CHEMBL80","molregno":6902,"PubChem_ID":5284596,"DrugBank_ID":"DB01183","pref_name":"NALOXONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1971,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"usan_stem":"nal-","usan_stem_definition":"narcotic agonists/antagonists (normorphine type)","indication_class":"Antagonist (to narcotics)","withdrawn_flag":0,"NameAliasMer":"naloxone","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"CES1; CREB1; ESR1; OPRD1; OPRK1; OPRM1; TLR4","mergeTargets":"OPRD1; OPRK1; OPRM1; CES1; CREB1; ESR1; TLR4","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AKT phosphorylates targets in the nucleus; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen processing-Cross presentation; Apoptosis; Axon guidance; Biological oxidations; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; DAG and IP3 signaling; Deubiquitination; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; ER-Phagosome pathway; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCGR3A-mediated IL10 synthesis; G alpha (i) signalling events; G alpha (q) signalling events; G-protein activation; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Heme signaling; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription factors; MECP2 regulates transcription of neuronal ligands; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NGF-stimulated transcription; NOTCH2 intracellular domain regulates transcription; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Post-translational protein modification; Programmed Cell Death; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of MECP2 expression and activity; Regulation of RUNX2 expression and activity; Regulation of TLR by endogenous ligand; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH2; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A23195370","pert_iname":"naloxone","canonical_smiles":"Oc1ccc2C[C@H]3N(CC=C)CCC45[C@@H](Oc1c24)C(=O)CC[C@@]35O","inchi_key":"UZHSEJADLWPNLE-IPFLSCHISA-N","target":"OPRD1; OPRK1; OPRM1","MOA":"Opioid receptor antagonist","is_touchstone":0,"pubchem_cid":"5284596","chembl_id":"CHEMBL80","molregno":6902,"PubChem_ID":5284596,"DrugBank_ID":"DB01183","pref_name":"NALOXONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1971,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"usan_stem":"nal-","usan_stem_definition":"narcotic agonists/antagonists (normorphine type)","indication_class":"Antagonist (to narcotics)","withdrawn_flag":0,"NameAliasMer":"naloxone","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"CES1; CREB1; ESR1; OPRD1; OPRK1; OPRM1; TLR4","mergeTargets":"OPRD1; OPRK1; OPRM1; CES1; CREB1; ESR1; TLR4","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AKT phosphorylates targets in the nucleus; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen processing-Cross presentation; Apoptosis; Axon guidance; Biological oxidations; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; DAG and IP3 signaling; Deubiquitination; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; ER-Phagosome pathway; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCGR3A-mediated IL10 synthesis; G alpha (i) signalling events; G alpha (q) signalling events; G-protein activation; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Heme signaling; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription factors; MECP2 regulates transcription of neuronal ligands; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NGF-stimulated transcription; NOTCH2 intracellular domain regulates transcription; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Post-translational protein modification; Programmed Cell Death; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of MECP2 expression and activity; Regulation of RUNX2 expression and activity; Regulation of TLR by endogenous ligand; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH2; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A41833852","pert_iname":"naloxone","canonical_smiles":"Oc1ccc2CC3N(CC=C)CCC4(C5Oc1c24)C3(O)CCC5=NNC(=O)c6ccccc6","inchi_key":"AKXCFAYOTIEFOH-UHFFFAOYSA-N","target":"OPRD1; OPRK1; OPRM1","MOA":"Opioid receptor antagonist","is_touchstone":0,"pubchem_cid":"5284596","chembl_id":"CHEMBL80","molregno":6902,"PubChem_ID":5284596,"DrugBank_ID":"DB01183","pref_name":"NALOXONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1971,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"usan_stem":"nal-","usan_stem_definition":"narcotic agonists/antagonists (normorphine type)","indication_class":"Antagonist (to narcotics)","withdrawn_flag":0,"NameAliasMer":"naloxone","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"CES1; CREB1; ESR1; OPRD1; OPRK1; OPRM1; TLR4","mergeTargets":"OPRD1; OPRK1; OPRM1; CES1; CREB1; ESR1; TLR4","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AKT phosphorylates targets in the nucleus; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen processing-Cross presentation; Apoptosis; Axon guidance; Biological oxidations; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; DAG and IP3 signaling; Deubiquitination; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; ER-Phagosome pathway; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCGR3A-mediated IL10 synthesis; G alpha (i) signalling events; G alpha (q) signalling events; G-protein activation; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Heme signaling; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription factors; MECP2 regulates transcription of neuronal ligands; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NGF-stimulated transcription; NOTCH2 intracellular domain regulates transcription; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Post-translational protein modification; Programmed Cell Death; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of MECP2 expression and activity; Regulation of RUNX2 expression and activity; Regulation of TLR by endogenous ligand; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH2; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A37541666","pert_iname":"naloxone","canonical_smiles":"Oc1ccc2CC3N(CC=C)CCC4(C5Oc1c24)C3(O)CCC5=O","inchi_key":"UZHSEJADLWPNLE-UHFFFAOYSA-N","target":"OPRD1; OPRK1; OPRM1","MOA":"Opioid receptor antagonist","is_touchstone":0,"pubchem_cid":"5284596","chembl_id":"CHEMBL80","molregno":6902,"PubChem_ID":5284596,"DrugBank_ID":"DB01183","pref_name":"NALOXONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1971,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"usan_stem":"nal-","usan_stem_definition":"narcotic agonists/antagonists (normorphine type)","indication_class":"Antagonist (to narcotics)","withdrawn_flag":0,"NameAliasMer":"naloxone","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"CES1; CREB1; ESR1; OPRD1; OPRK1; OPRM1; TLR4","mergeTargets":"OPRD1; OPRK1; OPRM1; CES1; CREB1; ESR1; TLR4","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AKT phosphorylates targets in the nucleus; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen processing-Cross presentation; Apoptosis; Axon guidance; Biological oxidations; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Cytokine Signaling in Immune system; DAG and IP3 signaling; Deubiquitination; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of signal transduction by growth factor receptors and second messengers; ER-Phagosome pathway; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCGR3A-mediated IL10 synthesis; G alpha (i) signalling events; G alpha (q) signalling events; G-protein activation; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Heme signaling; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription factors; MECP2 regulates transcription of neuronal ligands; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NGF-stimulated transcription; NOTCH2 intracellular domain regulates transcription; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Post-translational protein modification; Programmed Cell Death; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of MECP2 expression and activity; Regulation of RUNX2 expression and activity; Regulation of TLR by endogenous ligand; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH2; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K70898774","pert_iname":"naloxone-benzoylhydrazone","canonical_smiles":"Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(CC[C@@]35O)=NNC(=O)c1ccccc1","inchi_key":"AKXCFAYOTIEFOH-XTNAHFASSA-N","target":"OPRK1; OPRM1","MOA":"Opioid receptor antagonist","NameAliasMer":"naloxone-benzoylhydrazone","mergeMOA":"Opioid receptor antagonist","mergeTargets":"OPRK1; OPRM1","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K88172511","pert_iname":"naltrexone","canonical_smiles":"Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O","inchi_key":"DQCKKXVULJGBQN-XFWGSAIBSA-N","target":"OPRD1; OPRK1; OPRM1","MOA":"Opioid receptor antagonist","is_touchstone":0,"pubchem_cid":"5360515","chembl_id":"CHEMBL19019","molregno":21459,"PubChem_ID":5360515,"DrugBank_ID":"DB00704","pref_name":"NALTREXONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1984,"oral":1,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1973,"availability_type":1,"usan_stem":"nal-","usan_stem_definition":"narcotic agonists/antagonists (normorphine type)","indication_class":"Antagonist (to narcotics)","withdrawn_flag":0,"mechanism_of_action":"Opioid receptors; mu/kappa/delta antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"naltrexone","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist; Opioid receptors; mu/kappa/delta antagonist","t_gn_sym":"OGFR; OPRD1; OPRK1; OPRM1; SIGMAR1","mergeTargets":"OPRD1; OPRK1; OPRM1; OGFR; SIGMAR1","Ntar":5,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; Potential therapeutics for SARS; RNA Polymerase II Transcription; SARS-CoV Infections; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A66559694","pert_iname":"naltrexone","canonical_smiles":"Oc1ccc2C[C@H]3N(CC4CC4)CCC45[C@@H](Oc1c24)C(=O)CC[C@@]35O","inchi_key":"DQCKKXVULJGBQN-PODIIYFMSA-N","target":"OPRD1; OPRK1; OPRM1","MOA":"Opioid receptor antagonist","is_touchstone":0,"pubchem_cid":"5360515","chembl_id":"CHEMBL19019","molregno":21459,"PubChem_ID":5360515,"DrugBank_ID":"DB00704","pref_name":"NALTREXONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1984,"oral":1,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1973,"availability_type":1,"usan_stem":"nal-","usan_stem_definition":"narcotic agonists/antagonists (normorphine type)","indication_class":"Antagonist (to narcotics)","withdrawn_flag":0,"mechanism_of_action":"Opioid receptors; mu/kappa/delta antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"naltrexone","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist; Opioid receptors; mu/kappa/delta antagonist","t_gn_sym":"OGFR; OPRD1; OPRK1; OPRM1; SIGMAR1","mergeTargets":"OPRD1; OPRK1; OPRM1; OGFR; SIGMAR1","Ntar":5,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; Potential therapeutics for SARS; RNA Polymerase II Transcription; SARS-CoV Infections; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A83855350","pert_iname":"naltrexone","canonical_smiles":"Oc1ccc2CC3N(CC4CC4)CCC5(C6Oc1c25)C3(O)CCC6=O","inchi_key":"DQCKKXVULJGBQN-UHFFFAOYSA-N","target":"OPRD1; OPRK1; OPRM1","MOA":"Opioid receptor antagonist","is_touchstone":0,"pubchem_cid":"5360515","chembl_id":"CHEMBL19019","molregno":21459,"PubChem_ID":5360515,"DrugBank_ID":"DB00704","pref_name":"NALTREXONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1984,"oral":1,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1973,"availability_type":1,"usan_stem":"nal-","usan_stem_definition":"narcotic agonists/antagonists (normorphine type)","indication_class":"Antagonist (to narcotics)","withdrawn_flag":0,"mechanism_of_action":"Opioid receptors; mu/kappa/delta antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"naltrexone","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist; Opioid receptors; mu/kappa/delta antagonist","t_gn_sym":"OGFR; OPRD1; OPRK1; OPRM1; SIGMAR1","mergeTargets":"OPRD1; OPRK1; OPRM1; OGFR; SIGMAR1","Ntar":5,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; Potential therapeutics for SARS; RNA Polymerase II Transcription; SARS-CoV Infections; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A19102171","pert_iname":"naltriben","canonical_smiles":"Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1oc2ccccc2c1C[C@@]35O","inchi_key":"ZHVWWEYETMPAMX-OOGIKFLQSA-N","target":"OPRD1","MOA":"Opioid receptor antagonist","is_touchstone":1,"pubchem_cid":"4429","NameAliasMer":"naltriben","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"OPRD1; OPRK1; OPRM1","mergeTargets":"OPRD1; OPRK1; OPRM1","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A21723284","pert_iname":"naltriben","canonical_smiles":"Oc1ccc2CC3N(CC4CC4)CCC5(C6Oc1c25)C3(O)Cc7c6oc8ccccc78","inchi_key":"ZHVWWEYETMPAMX-UHFFFAOYSA-N","target":"OPRD1","MOA":"Opioid receptor antagonist","is_touchstone":1,"pubchem_cid":"4429","NameAliasMer":"naltriben","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"OPRD1; OPRK1; OPRM1","mergeTargets":"OPRD1; OPRK1; OPRM1","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A47342814","pert_iname":"naltrindole","canonical_smiles":"Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccccc2c1C[C@@]35O","inchi_key":"WIYUZYBFCWCCQJ-OOGIKFLQSA-N","target":"OPRD1","MOA":"Opioid receptor antagonist","is_touchstone":0,"pubchem_cid":"23581811","chembl_id":"CHEMBL1408911","molregno":832795,"PubChem_ID":23581811,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"naltrindole","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"CD40; OPRD1; OPRK1; OPRM1","mergeTargets":"OPRD1; CD40; OPRK1; OPRM1","Ntar":4,"isLAD":false,"Target_pathway":"Adaptive Immune System; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway; TNFR2 non-canonical NF-kB pathway; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A82656074","pert_iname":"naltrindole","canonical_smiles":"Oc1ccc2CC3N(CC4CC4)CCC5(C6Oc1c25)C3(O)Cc7c6[nH]c8ccccc78","inchi_key":"WIYUZYBFCWCCQJ-UHFFFAOYSA-N","target":"OPRD1","MOA":"Opioid receptor antagonist","is_touchstone":0,"pubchem_cid":"23581811","chembl_id":"CHEMBL1408911","molregno":832795,"PubChem_ID":23581811,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"naltrindole","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"CD40; OPRD1; OPRK1; OPRM1","mergeTargets":"OPRD1; CD40; OPRK1; OPRM1","Ntar":4,"isLAD":false,"Target_pathway":"Adaptive Immune System; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway; TNFR2 non-canonical NF-kB pathway; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A11135865","pert_iname":"nor-binaltorphimine","canonical_smiles":"Oc1ccc2CC3N(CC4CC4)CCC5(C6Oc1c25)C3(O)Cc7c8CC9(O)C%10Cc%11ccc(O)c%12OC(c8[nH]c67)C9(CCN%10CC%13CC%13)c%12%11","inchi_key":"APSUXPSYBJVPPS-UHFFFAOYSA-N","target":"OPRK1","MOA":"Opioid receptor antagonist","is_touchstone":1,"pubchem_cid":"5480230","chembl_id":"CHEMBL573214","molregno":572853,"PubChem_ID":5480230,"pref_name":"NORBINALTORPHIMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"nor-binaltorphimine","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","mergeTargets":"OPRK1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; MECP2 regulates neuronal receptors and channels; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A75769826","pert_iname":"SDM-25N","canonical_smiles":"CC(=C)CN1CC[C@@]23[C@H]4Oc5c2c(CC1[C@]3(O)Cc1c4[nH]c2ccccc12)ccc5O","inchi_key":"ZFMVWAWSKLAVOE-OOGIKFLQSA-N","target":"OPRD1","MOA":"Opioid receptor antagonist","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"SDM-25N","mergeMOA":"Opioid receptor antagonist","mergeTargets":"OPRD1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Interleukin-4 and Interleukin-13 signaling; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-K94649603","pert_iname":"taxifolin","canonical_smiles":"O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1","inchi_key":"CXQWRCVTCMQVQX-LSDHHAIUSA-N","target":"ADIPOR2","MOA":"Opioid receptor antagonist","is_touchstone":1,"pubchem_cid":"439533","chembl_id":"CHEMBL66","molregno":5261,"PubChem_ID":439533,"DrugBank_ID":"DB02224","pref_name":"(+)-TAXIFOLIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"taxifolin","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"APOB; APP; HMGCR","mergeTargets":"ADIPOR2; APOB; APP; HMGCR","Ntar":4,"isLAD":true,"Target_pathway":"AMPK inhibits chREBP transcriptional activation activity; Activation of gene expression by SREBF (SREBP); Advanced glycosylation endproduct receptor signaling; Amyloid fiber formation; Binding and Uptake of Ligands by Scavenger Receptors; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Developmental Biology; Disease; Diseases of programmed cell death; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Heme signaling; Hemostasis; Immune System; Inflammasomes; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 signaling; LDL clearance; LDL remodeling; Lysosome Vesicle Biogenesis; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Nervous system development; Neurodegenerative Diseases; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PPARA activates gene expression; Peptide ligand-binding receptors; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Protein localization; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transport of small molecules; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K95808480","pert_iname":"taxifolin","canonical_smiles":"O[C@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3","inchi_key":"CXQWRCVTCMQVQX-HUUCEWRRSA-N","target":"ADIPOR2","MOA":"Opioid receptor antagonist","is_touchstone":1,"pubchem_cid":"439533","chembl_id":"CHEMBL66","molregno":5261,"PubChem_ID":439533,"DrugBank_ID":"DB02224","pref_name":"(+)-TAXIFOLIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"taxifolin","MOAclue":"Opioid receptor antagonist","mergeMOA":"Opioid receptor antagonist","t_gn_sym":"APOB; APP; HMGCR","mergeTargets":"ADIPOR2; APOB; APP; HMGCR","Ntar":4,"isLAD":true,"Target_pathway":"AMPK inhibits chREBP transcriptional activation activity; Activation of gene expression by SREBF (SREBP); Advanced glycosylation endproduct receptor signaling; Amyloid fiber formation; Binding and Uptake of Ligands by Scavenger Receptors; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Developmental Biology; Disease; Diseases of programmed cell death; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Heme signaling; Hemostasis; Immune System; Inflammasomes; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 signaling; LDL clearance; LDL remodeling; Lysosome Vesicle Biogenesis; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Nervous system development; Neurodegenerative Diseases; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PPARA activates gene expression; Peptide ligand-binding receptors; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; Protein localization; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transport of small molecules; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K84810405","pert_iname":"almorexant","canonical_smiles":"CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(cc1)C(F)(F)F)c1ccccc1","inchi_key":"DKMACHNQISHMDN-RPLLCQBOSA-N","target":"HCRTR1; HCRTR2","MOA":"Orexin receptor antagonist","NameAliasMer":"almorexant","mergeMOA":"Orexin receptor antagonist","mergeTargets":"HCRTR1; HCRTR2","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Orexin and neuropeptides FF and QRFP bind to their respective receptors; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K41567364","pert_iname":"SB-334867","canonical_smiles":"Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1","inchi_key":"AKMNUCBQGHFICM-UHFFFAOYSA-N","target":"HCRTR1","MOA":"Orexin receptor antagonist","is_touchstone":1,"pubchem_cid":"6604926","chembl_id":"CHEMBL291536","molregno":87552,"PubChem_ID":6604926,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-334867","MOAclue":"Orexin receptor antagonist","mergeMOA":"Orexin receptor antagonist","t_gn_sym":"HCRTR1; HCRTR2","mergeTargets":"HCRTR1; HCRTR2","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Orexin and neuropeptides FF and QRFP bind to their respective receptors; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K53913732","pert_iname":"SB-408124","canonical_smiles":"CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1","inchi_key":"JTARFZSNUAGHRB-UHFFFAOYSA-N","target":"HCRTR1","MOA":"Orexin receptor antagonist","is_touchstone":1,"pubchem_cid":"4331799","chembl_id":"CHEMBL1334465","molregno":758349,"PubChem_ID":4331799,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-408124","MOAclue":"Orexin receptor antagonist","mergeMOA":"Orexin receptor antagonist","t_gn_sym":"HCRTR1; HCRTR2","mergeTargets":"HCRTR1; HCRTR2","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Orexin and neuropeptides FF and QRFP bind to their respective receptors; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K94293891","pert_iname":"suvorexant","canonical_smiles":"C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1","inchi_key":"JYTNQNCOQXFQPK-MRXNPFEDSA-N","target":"HCRTR1; HCRTR2","MOA":"Orexin receptor antagonist","NameAliasMer":"suvorexant","mergeMOA":"Orexin receptor antagonist","t_gn_sym":"HCRTR1; HCRTR2","mergeTargets":"HCRTR1; HCRTR2","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Orexin and neuropeptides FF and QRFP bind to their respective receptors; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K29834313","pert_iname":"myricitrin","canonical_smiles":"C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O","inchi_key":"DCYOADKBABEMIQ-FLCVNNLFSA-N","target":"NOS1; PRKCA","MOA":"Protein kinase C inhibitor","NameAliasMer":"myricitrin","mergeMOA":"Protein kinase C inhibitor","mergeTargets":"NOS1; PRKCA","Ntar":2,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Axon guidance; Beta-catenin independent WNT signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; DAG and IP3 signaling; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disinhibition of SNARE formation; EGFR Transactivation by Gastrin; Extracellular matrix organization; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Hemostasis; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Innate Immune System; Integration of energy metabolism; Intracellular signaling by second messengers; Ion homeostasis; M Phase; Metabolism; Metabolism of RNA; Mitotic Prophase; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nitric oxide stimulates guanylate cyclase; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Opioid Signalling; PCP/CE pathway; PLC beta mediated events; Platelet activation, signaling and aggregation; Platelet homeostasis; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; ROBO receptors bind AKAP5; ROS and RNS production in phagocytes; Regulation of KIT signaling; Regulation of insulin secretion; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; SHC1 events in ERBB2 signaling; Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Syndecan interactions; The phototransduction cascade; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Visual phototransduction; WNT5A-dependent internalization of FZD4"}
{"pert_id":"BRD-K67789209","pert_iname":"adatanserin","canonical_smiles":"O=C(NCCN1CCN(CC1)c1ncccn1)C12CC3CC(CC(C3)C1)C2","inchi_key":"HPFLVTSWRFCPCV-UHFFFAOYSA-N","target":"HTR1A; HTR2A","MOA":"Serotonin receptor agonist; Serotonin receptor antagonist","NameAliasMer":"adatanserin","mergeMOA":"Serotonin receptor agonist; Serotonin receptor antagonist","mergeTargets":"HTR1A; HTR2A","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K34870043","pert_iname":"adoprazine","canonical_smiles":"Fc1ccc(cc1)-c1cncc(CN2CCN(CC2)c2cccc3OCCOc23)c1","inchi_key":"IUVSEUFHPNITEQ-UHFFFAOYSA-N","target":"DRD2; HTR1A","MOA":"Serotonin receptor agonist; Dopamine receptor antagonist","NameAliasMer":"adoprazine","mergeMOA":"Serotonin receptor agonist; Dopamine receptor antagonist","mergeTargets":"DRD2; HTR1A","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K67601717","pert_iname":"almotriptan","canonical_smiles":"CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12","inchi_key":"WKEMJKQOLOHJLZ-UHFFFAOYSA-N","target":"HTR1B; HTR1D","MOA":"Serotonin receptor agonist","NameAliasMer":"almotriptan","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1B; HTR1D","mergeTargets":"HTR1B; HTR1D","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K55424922","pert_iname":"anpirtoline","canonical_smiles":"Clc1cccc(SC2CCNCC2)n1","inchi_key":"GGALEXMXDMUMDM-UHFFFAOYSA-N","target":"HTR1B","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"65854","chembl_id":"CHEMBL1316374","molregno":740258,"PubChem_ID":65854,"pref_name":"ANPIRTOLINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"anpirtoline","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1B; HTR3A","mergeTargets":"HTR1B; HTR3A","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K70358946","pert_iname":"aripiprazole","canonical_smiles":"Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl","inchi_key":"CEUORZQYGODEFX-UHFFFAOYSA-N","target":"DRD2; HRH1; HTR1A; HTR1B; HTR1D; HTR2A; HTR2C","MOA":"Serotonin receptor agonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"60795","chembl_id":"CHEMBL1112","molregno":155006,"PubChem_ID":60795,"DrugBank_ID":"DB01238","pref_name":"ARIPIPRAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2002,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"usan_stem":"-prazole","usan_stem_definition":"antiulcer agents (benzimidazole derivatives)","indication_class":"Antipsychotic; Antischizophrenic","withdrawn_flag":0,"mechanism_of_action":"Dopamine D2 receptor partial agonist","action_type":"PARTIAL AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"aripiprazole","MOAclue":"Serotonin receptor agonist; Serotonin receptor antagonist","mergeMOA":"Serotonin receptor agonist; Serotonin receptor antagonist; Dopamine D2 receptor partial agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; DRD1; DRD3; DRD4; HRH1; HTR1B; HTR1D; HTR1E; HTR3A; HTR6; HTR7","mergeTargets":"DRD2; HRH1; HTR1A; HTR1B; HTR1D; HTR2A; HTR2C; ADRA1A; ADRA1B; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; DRD1; DRD3; DRD4; HTR1E; HTR3A; HTR6; HTR7","Ntar":21,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K45479396","pert_iname":"BP-554","canonical_smiles":"C(COc1ccc2OCOc2c1)CN1CCN(CC1)c1ccccc1","inchi_key":"VUSNBQDZGKZEDL-UHFFFAOYSA-N","target":"HTR1A","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"134117","chembl_id":"CHEMBL1401324","molregno":825208,"PubChem_ID":134117,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BP-554","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","mergeTargets":"HTR1A","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K17868609","pert_iname":"BRL-54443","canonical_smiles":"CN1CCC(CC1)c1c[nH]c2ccc(O)cc12","inchi_key":"WKNFADCGOAHBPG-UHFFFAOYSA-N","target":"HTR1E; HTR1F","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"2438","chembl_id":"CHEMBL1371156","molregno":795040,"PubChem_ID":2438,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRL-54443","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1E; HTR1F","mergeTargets":"HTR1E; HTR1F","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K93461745","pert_iname":"buspirone","canonical_smiles":"O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1","inchi_key":"QWCRAEMEVRGPNT-UHFFFAOYSA-N","target":"HTR1A","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"2477","chembl_id":"CHEMBL49","molregno":3599,"PubChem_ID":2477,"DrugBank_ID":"DB00490","pref_name":"BUSPIRONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1986,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1973,"availability_type":1,"usan_stem":"-spirone","usan_stem_definition":"anxiolytics (buspirone type)","indication_class":"Tranquilizer (minor)","withdrawn_flag":0,"NameAliasMer":"buspirone","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","mergeTargets":"HTR1A","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A17428743","pert_iname":"BW-723C86","canonical_smiles":"CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12","inchi_key":"ALFGDCNSEBJYSP-UHFFFAOYSA-N","target":"HTR2B","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"5311036","chembl_id":"CHEMBL1600780","molregno":1024664,"PubChem_ID":5311036,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BW-723C86","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR2B","mergeTargets":"HTR2B","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K18909381","pert_iname":"CGS-12066B","canonical_smiles":"CN1CCN(CC1)c2nc3cc(ccc3n4cccc24)C(F)(F)F","inchi_key":"LXFHSCDLMBZYKY-UHFFFAOYSA-N","target":"HTR1B","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"9915956","NameAliasMer":"CGS-12066B","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1B; HTR1D; HTR2B","mergeTargets":"HTR1B; HTR1D; HTR2B","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K59163477","pert_iname":"cisapride","canonical_smiles":"CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c3cc(Cl)c(N)cc3OC","inchi_key":"DCSUBABJRXZOMT-RBBKRZOGSA-N","target":"HTR4; KCNH2","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"2769","chembl_id":"CHEMBL1729","molregno":557741,"PubChem_ID":2769,"pref_name":"CISAPRIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1993,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1983,"availability_type":-2,"usan_stem":"-pride","usan_stem_definition":"sulpride derivatives","indication_class":"Stimulant (peristaltic)","withdrawn_flag":1,"mechanism_of_action":"Serotonin 4 (5-HT4) receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cisapride","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist; Serotonin 4 (5-HT4) receptor agonist","t_gn_sym":"CYP2B6; CYP2C8; CYP3A5; CYP3A7; HTR3A; HTR4; KCNH2","mergeTargets":"HTR4; KCNH2; CYP2B6; CYP2C8; CYP3A5; CYP3A7; HTR3A","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Aflatoxin activation and detoxification; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Disease; Fatty acid metabolism; Fatty acids; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of lipids; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Potassium Channels; Serotonin receptors; Signal Transduction; Signaling by GPCR; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transmission across Chemical Synapses; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K06895174","pert_iname":"cisapride","canonical_smiles":"CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1OC","inchi_key":"DCSUBABJRXZOMT-IRLDBZIGSA-N","target":"HTR4; KCNH2","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"2769","chembl_id":"CHEMBL1729","molregno":557741,"PubChem_ID":2769,"pref_name":"CISAPRIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1993,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1983,"availability_type":-2,"usan_stem":"-pride","usan_stem_definition":"sulpride derivatives","indication_class":"Stimulant (peristaltic)","withdrawn_flag":1,"mechanism_of_action":"Serotonin 4 (5-HT4) receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cisapride","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist; Serotonin 4 (5-HT4) receptor agonist","t_gn_sym":"CYP2B6; CYP2C8; CYP3A5; CYP3A7; HTR3A; HTR4; KCNH2","mergeTargets":"HTR4; KCNH2; CYP2B6; CYP2C8; CYP3A5; CYP3A7; HTR3A","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Aflatoxin activation and detoxification; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Disease; Fatty acid metabolism; Fatty acids; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of lipids; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Potassium Channels; Serotonin receptors; Signal Transduction; Signaling by GPCR; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transmission across Chemical Synapses; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-A12896037","pert_iname":"cisapride","canonical_smiles":"COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC","inchi_key":"DCSUBABJRXZOMT-UHFFFAOYSA-N","target":"HTR4; KCNH2","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"2769","chembl_id":"CHEMBL1729","molregno":557741,"PubChem_ID":2769,"pref_name":"CISAPRIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1993,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1983,"availability_type":-2,"usan_stem":"-pride","usan_stem_definition":"sulpride derivatives","indication_class":"Stimulant (peristaltic)","withdrawn_flag":1,"mechanism_of_action":"Serotonin 4 (5-HT4) receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cisapride","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist; Serotonin 4 (5-HT4) receptor agonist","t_gn_sym":"CYP2B6; CYP2C8; CYP3A5; CYP3A7; HTR3A; HTR4; KCNH2","mergeTargets":"HTR4; KCNH2; CYP2B6; CYP2C8; CYP3A5; CYP3A7; HTR3A","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Aflatoxin activation and detoxification; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Disease; Fatty acid metabolism; Fatty acids; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of lipids; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Potassium Channels; Serotonin receptors; Signal Transduction; Signaling by GPCR; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transmission across Chemical Synapses; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K33860217","pert_iname":"CP-94253","canonical_smiles":"CCCOc1ccc2[nH]cc(C3=CCNCC3)c2n1","inchi_key":"KWQWBZIGHIOKIO-UHFFFAOYSA-N","target":"HTR1B","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"4029677","chembl_id":"CHEMBL1570196","molregno":994080,"PubChem_ID":4029677,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CP-94253","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1B","mergeTargets":"HTR1B","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K42348709","pert_iname":"cyclobenzaprine","canonical_smiles":"CN(C)CCC=C1c2ccccc2C=Cc2ccccc12","inchi_key":"JURKNVYFZMSNLP-UHFFFAOYSA-N","target":"HTR2A","MOA":"Serotonin receptor agonist; Adrenergic receptor agonist","is_touchstone":0,"pubchem_cid":"22576","NameAliasMer":"cyclobenzaprine","mergeMOA":"Serotonin receptor agonist; Adrenergic receptor agonist","mergeTargets":"HTR2A","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K58626373","pert_iname":"dexfenfluramine","canonical_smiles":"CCN[C@@H](C)Cc1cccc(c1)C(F)(F)F","inchi_key":"DBGIVFWFUFKIQN-VIFPVBQESA-N","target":"SLC6A4","MOA":"Serotonin receptor agonist","is_touchstone":0,"pubchem_cid":"66264","NameAliasMer":"dexfenfluramine","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"SLC6A4","mergeTargets":"SLC6A4","Ntar":1,"isLAD":false,"Target_pathway":"Neuronal System; Neurotransmitter clearance; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K31092604","pert_iname":"donitriptan","canonical_smiles":"NCCc1c[nH]c2ccc(OCC(=O)N3CCN(CC3)c3ccc(cc3)C#N)cc12","inchi_key":"SOHCKWZVTCTQBG-UHFFFAOYSA-N","target":"HTR1B; HTR1D","MOA":"Serotonin receptor agonist","NameAliasMer":"donitriptan","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1E; HTR1F; HTR5A","mergeTargets":"HTR1B; HTR1D; HTR1E; HTR1F; HTR5A","Ntar":5,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K47659338","pert_iname":"EMD-386088","canonical_smiles":"Cc1[nH]c2ccc(Cl)cc2c1C1=CCNCC1","inchi_key":"BPPGPYJBCVXILI-UHFFFAOYSA-N","target":"HTR6","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"10131112","chembl_id":"CHEMBL364005","molregno":327513,"PubChem_ID":10131112,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"EMD-386088","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR6","mergeTargets":"HTR6","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A73581086","pert_iname":"ergometrine","canonical_smiles":"CC(CO)NC(=O)C1CN(C)C2Cc3c[nH]c4cccc(C2=C1)c34","inchi_key":"WVVSZNPYNCNODU-UHFFFAOYSA-N","target":"HTR2A","MOA":"Serotonin receptor agonist; Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"3250","chembl_id":"CHEMBL1368134","molregno":792018,"PubChem_ID":3250,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ergometrine","MOAclue":"Adrenergic receptor agonist; Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist; Adrenergic receptor agonist","t_gn_sym":"ADRA1A; HTR1E","mergeTargets":"HTR2A; ADRA1A; HTR1E","Ntar":3,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K68190965","pert_iname":"GR-46611","canonical_smiles":"COc1ccc(CNC(=O)C=Cc2ccc3[nH]cc(CCN(C)C)c3c2)cc1","inchi_key":"LBVZWEWTNUDWNS-YRNVUSSQSA-N","target":"HTR1D","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"6160690","chembl_id":"CHEMBL344127","molregno":237789,"PubChem_ID":6160690,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GR-46611","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1D","mergeTargets":"HTR1D","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K90574421","pert_iname":"ipsapirone","canonical_smiles":"O=C1N(CCCCN2CCN(CC2)c2ncccn2)S(=O)(=O)c2ccccc12","inchi_key":"TZJUVVIWVWFLCD-UHFFFAOYSA-N","target":"HTR1A","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"56971","chembl_id":"CHEMBL8412","molregno":3587,"PubChem_ID":56971,"pref_name":"IPSAPIRONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1988,"indication_class":"Anti-Anxiety Agent","withdrawn_flag":0,"NameAliasMer":"ipsapirone","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","mergeTargets":"HTR1A","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K18816859","pert_iname":"L-694247","canonical_smiles":"CS(=O)(=O)Nc1ccc(Cc2noc(n2)-c2ccc3[nH]cc(CCN)c3c2)cc1","inchi_key":"HKXMQLISPYELRD-UHFFFAOYSA-N","target":"HTR1D","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"132059","chembl_id":"CHEMBL39317","molregno":56779,"PubChem_ID":132059,"pref_name":"L-694247","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-694247","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1B; HTR1D","mergeTargets":"HTR1D; HTR1B","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K55013654","pert_iname":"lorcaserin","canonical_smiles":"C[C@H]1CNCCc2ccc(Cl)cc12","inchi_key":"XTTZERNUQAFMOF-QMMMGPOBSA-N","target":"HTR2C","MOA":"Serotonin receptor agonist","NameAliasMer":"lorcaserin","mergeMOA":"Serotonin receptor agonist","mergeTargets":"HTR2C","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K95899059","pert_iname":"LY-344864","canonical_smiles":"CN(C)[C@@H]1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1","inchi_key":"GKWHICIUSVVNGX-MRXNPFEDSA-N","target":"HTR1F","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"5311097","NameAliasMer":"LY-344864","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR7","mergeTargets":"HTR1F; HTR1B; HTR1D; HTR1E; HTR2B; HTR7","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-A17453586","pert_iname":"MDL-72832","canonical_smiles":"O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2O1","inchi_key":"HCVRCHQFYYZPHT-UHFFFAOYSA-N","target":"HTR1A","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"182585","chembl_id":"CHEMBL12152","molregno":10115,"PubChem_ID":182585,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MDL-72832","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","mergeTargets":"HTR1A","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K19554809","pert_iname":"MK-212","canonical_smiles":"Clc1cncc(n1)N2CCNCC2","inchi_key":"CJAWPFJGFFNXQI-UHFFFAOYSA-N","target":"HTR2C","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"107992","chembl_id":"CHEMBL269521","molregno":5969,"PubChem_ID":107992,"DrugBank_ID":"DB12111","pref_name":"MK-212","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MK-212","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR2B","mergeTargets":"HTR2C; HTR2B","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A39052811","pert_iname":"mosapride","canonical_smiles":"CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1","inchi_key":"YPELFRMCRYSPKZ-UHFFFAOYSA-N","target":"HTR4","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"119584","chembl_id":"CHEMBL60889","molregno":93995,"PubChem_ID":119584,"DrugBank_ID":"DB11675","pref_name":"MOSAPRIDE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-pride","usan_stem_definition":"sulpride derivatives","withdrawn_flag":0,"NameAliasMer":"mosapride","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR3A; HTR4","mergeTargets":"HTR4; HTR3A","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K69195780","pert_iname":"NAN-190","canonical_smiles":"COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1","inchi_key":"SJDOMIRMMUGQQK-UHFFFAOYSA-N","target":"HTR1A","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"4431","chembl_id":"CHEMBL8618","molregno":4181,"PubChem_ID":4431,"pref_name":"NAN-190","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NAN-190","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; HTR1F","mergeTargets":"HTR1A; ADRA1A; ADRA1B; ADRA1D; HTR1F","Ntar":5,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K16551401","pert_iname":"PNU-22394","canonical_smiles":"Cn1c2CCNCCc2c2ccccc12","inchi_key":"ZBXDOQWPGBISAR-UHFFFAOYSA-N","target":"HTR2A; HTR2B; HTR2C","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"27559","chembl_id":"CHEMBL6557","molregno":415,"PubChem_ID":27559,"pref_name":"PNU-22394","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PNU-22394","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"MAOA; MAOB","mergeTargets":"HTR2A; HTR2B; HTR2C; MAOA; MAOB","Ntar":5,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Amine ligand-binding receptors; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K75699339","pert_iname":"rizatriptan","canonical_smiles":"CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12","inchi_key":"ULFRLSNUDGIQQP-UHFFFAOYSA-N","target":"HTR1B; HTR1D; HTR1F","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"5078","chembl_id":"CHEMBL905","molregno":79047,"PubChem_ID":5078,"DrugBank_ID":"DB00953","pref_name":"RIZATRIPTAN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1998,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1996,"availability_type":1,"usan_stem":"-triptan","usan_stem_definition":"antimigraine agents (5-HT1 receptor agonists),sumatriptan derivatives","indication_class":"Antimigraine","withdrawn_flag":0,"NameAliasMer":"rizatriptan","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1B; HTR1D; HTR1E; HTR1F","mergeTargets":"HTR1B; HTR1D; HTR1F; HTR1E","Ntar":4,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A49370193","pert_iname":"Ro-60-0175","canonical_smiles":"CC(N)Cn1ccc2cc(F)c(Cl)cc12","inchi_key":"XJJZQXUGLLXTHO-UHFFFAOYSA-N","target":"HTR2A; HTR2B; HTR2C","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"5191289","NameAliasMer":"Ro-60-0175","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR2B","mergeTargets":"HTR2A; HTR2B; HTR2C","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K35719256","pert_iname":"rotundine","canonical_smiles":"COc1cc2CCN3Cc4c(C[C@H]3c2cc1OC)ccc(OC)c4OC","inchi_key":"AEQDJSLRWYMAQI-KRWDZBQOSA-N","target":"DRD1; DRD2; DRD3; HTR1A","MOA":"Serotonin receptor agonist","NameAliasMer":"rotundine","mergeMOA":"Serotonin receptor agonist","mergeTargets":"DRD1; DRD2; DRD3; HTR1A","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K00234327","pert_iname":"RU-24969","canonical_smiles":"COc1ccc2[nH]cc(C3=CCNCC3)c2c1","inchi_key":"KRVMLPUDAOWOGN-UHFFFAOYSA-N","target":"HTR1A; HTR1B; HTR6","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"108029","chembl_id":"CHEMBL18785","molregno":21481,"PubChem_ID":108029,"pref_name":"RU-24969","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RU-24969","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR1B; HTR1D; HTR2B; HTR5A; HTR6","mergeTargets":"HTR1A; HTR1B; HTR6; HTR1D; HTR2B; HTR5A","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K46766488","pert_iname":"S-14506","canonical_smiles":"COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1","inchi_key":"IFMQODYDAUKKEN-UHFFFAOYSA-N","target":"HTR1A","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"131906","chembl_id":"CHEMBL1590266","molregno":1014150,"PubChem_ID":131906,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"S-14506","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","mergeTargets":"HTR1A","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K09397065","pert_iname":"SR-57227A","canonical_smiles":"NC1CCN(CC1)c1cccc(Cl)n1","inchi_key":"WPVVMKYQOMJPIN-UHFFFAOYSA-N","target":"HTR3A","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"131746","NameAliasMer":"SR-57227A","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","t_gn_sym":"HTR3A","mergeTargets":"HTR3A","Ntar":1,"isLAD":false,"Target_pathway":"Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K50938287","pert_iname":"sumatriptan","canonical_smiles":"CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1","inchi_key":"KQKPFRSPSRPDEB-UHFFFAOYSA-N","target":"HTR1A; HTR1B; HTR1D; HTR1F","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"5358","chembl_id":"CHEMBL128","molregno":27111,"PubChem_ID":5358,"DrugBank_ID":"DB00669","pref_name":"SUMATRIPTAN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1992,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1989,"availability_type":1,"usan_stem":"-triptan","usan_stem_definition":"antimigraine agents (5-HT1 receptor agonists),sumatriptan derivatives","indication_class":"Antimigraine","withdrawn_flag":0,"mechanism_of_action":"Serotonin 1b (5-HT1b) receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Selective","NameAliasMer":"sumatriptan","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist; Serotonin 1b (5-HT1b) receptor agonist","t_gn_sym":"ADCY10; HTR1B; HTR1D; HTR1E; HTR1F; HTR5A; HTR6; HTR7","mergeTargets":"HTR1A; HTR1B; HTR1D; HTR1F; ADCY10; HTR1E; HTR5A; HTR6; HTR7","Ntar":9,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-K53963539","pert_iname":"vortioxetine","canonical_smiles":"Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1","inchi_key":"YQNWZWMKLDQSAC-UHFFFAOYSA-N","target":"HTR1A; HTR1B; HTR1D; HTR7; SLC6A4","MOA":"Serotonin receptor agonist; Serotonin receptor antagonist","NameAliasMer":"vortioxetine","mergeMOA":"Serotonin receptor agonist; Serotonin receptor antagonist","t_gn_sym":"ADRB1; HTR1B; HTR3A; HTR7; SLC6A4","mergeTargets":"HTR1A; HTR1B; HTR1D; HTR7; SLC6A4; ADRB1; HTR3A","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; RHOBTB3 ATPase cycle; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A62021152","pert_iname":"WAY-161503","canonical_smiles":"Clc1cc2NC(=O)C3CNCCN3c2cc1Cl","inchi_key":"PHGWDAICBXUJDU-UHFFFAOYSA-N","target":"HTR2C","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"3906894","chembl_id":"CHEMBL301466","molregno":93904,"PubChem_ID":3906894,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WAY-161503","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","mergeTargets":"HTR2C","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K55430733","pert_iname":"WAY-629","canonical_smiles":"C1CCc2c(C1)n1CCNCc3cccc2c13","inchi_key":"OIGHTPDWPMLMGT-UHFFFAOYSA-N","target":"HTR2C","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"6604933","chembl_id":"CHEMBL258465","molregno":428814,"PubChem_ID":6604933,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WAY-629","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist","mergeTargets":"HTR2C","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K88358234","pert_iname":"xaliproden","canonical_smiles":"FC(F)(F)c1cccc(c1)C1=CCN(CCc2ccc3ccccc3c2)CC1","inchi_key":"WJJYZXPHLSLMGE-UHFFFAOYSA-N","target":"HTR1A","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"128919","chembl_id":"CHEMBL1512580","molregno":936464,"PubChem_ID":128919,"DrugBank_ID":"DB06393","pref_name":"XALIPRODEN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1999,"withdrawn_flag":0,"mechanism_of_action":"Serotonin 1a (5-HT1a) receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"It has neurotrophic and neuroprotective activities. Although its mechanism of action is not fully understood, xaliproden appears to either mimic the effects of neurotrophins or stimulate their synthesis, thereby stimulating neuronal cell differentiation and proliferation and inhibiting neuronal cell death.","NameAliasMer":"xaliproden","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist; Serotonin 1a (5-HT1a) receptor agonist","t_gn_sym":"MAPK3","mergeTargets":"HTR1A; MAPK3","Ntar":2,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Activation of the AP-1 family of transcription factors; Advanced glycosylation endproduct receptor signaling; Amine ligand-binding receptors; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptotic factor-mediated response; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of apoptosome; Frs2-mediated activation; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; Hemostasis; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interferon Signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Nuclear events stimulated by ALK signaling in cancer; Oncogene Induced Senescence; Oncogenic MAPK signaling; Oxidative Stress Induced Senescence; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Programmed Cell Death; Prolonged ERK activation events; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of HSF1-mediated heat shock response; Regulation of PTEN gene transcription; Regulation of actin dynamics for phagocytic cup formation; Regulation of the apoptosome activity; Response of Mtb to phagocytosis; Senescence-Associated Secretory Phenotype (SASP); Serotonin receptors; Signal Transduction; Signal attenuation; Signal transduction by L1; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Spry regulation of FGF signaling; Suppression of apoptosis; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX2; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K54314721","pert_iname":"zolmitriptan","canonical_smiles":"CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12","inchi_key":"ULSDMUVEXKOYBU-ZDUSSCGKSA-N","target":"HTR1A; HTR1B; HTR1D; HTR1F","MOA":"Serotonin receptor agonist","is_touchstone":1,"pubchem_cid":"60857","chembl_id":"CHEMBL1185","molregno":196215,"PubChem_ID":60857,"DrugBank_ID":"DB00315","pref_name":"ZOLMITRIPTAN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":1,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"usan_stem":"-triptan","usan_stem_definition":"antimigraine agents (5-HT1 receptor agonists),sumatriptan derivatives","indication_class":"Antimigraine","withdrawn_flag":0,"mechanism_of_action":"Serotonin 1b (5-HT1b) receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"zolmitriptan","MOAclue":"Serotonin receptor agonist","mergeMOA":"Serotonin receptor agonist; Serotonin 1b (5-HT1b) receptor agonist","t_gn_sym":"HTR1B; HTR1D; HTR1E; HTR1F","mergeTargets":"HTR1A; HTR1B; HTR1D; HTR1F; HTR1E","Ntar":5,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K76210423","pert_iname":"resiquimod","canonical_smiles":"CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O","inchi_key":"BXNMTOQRYBFHNZ-UHFFFAOYSA-N","target":"TLR7; TLR8","MOA":"Toll-like receptor agonist","NameAliasMer":"resiquimod","mergeMOA":"Toll-like receptor agonist","t_gn_sym":"TLR7; TLR8","mergeTargets":"TLR7; TLR8","Ntar":2,"isLAD":false,"Target_pathway":"Disease; Immune System; Infectious disease; Innate Immune System; MyD88 dependent cascade initiated on endosome; Potential therapeutics for SARS; SARS-CoV Infections; TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll-like Receptor Cascades; Trafficking and processing of endosomal TLR"}
{"pert_id":"BRD-K93433262","pert_iname":"alfacalcidol","canonical_smiles":"CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@]1(C)CCCC2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C","inchi_key":"OFHCOWSQAMBJIW-FFVLKWEISA-N","target":"VDR","MOA":"Vitamin D receptor agonist","is_touchstone":0,"pubchem_cid":"73707490","NameAliasMer":"alfacalcidol","MOAclue":"Vitamin D receptor agonist","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"CYP27B1; CYP3A5; RXRA; VDR","mergeTargets":"VDR; CYP27B1; CYP3A5; RXRA","Ntar":4,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective CYP27B1 causes VDDR1A; Developmental Biology; Disease; Diseases of metabolism; Endogenous sterols; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Vitamin D (calciferol) metabolism; Vitamins; Xenobiotics"}
{"pert_id":"BRD-K92644009","pert_iname":"alfacalcidol","canonical_smiles":"CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCCC2=CC=C1/C[C@@H](O)C[C@H](O)C1=C","inchi_key":"OFHCOWSQAMBJIW-GITLSTMWSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","is_touchstone":0,"pubchem_cid":"73707490","NameAliasMer":"alfacalcidol","MOAclue":"Vitamin D receptor agonist","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"CYP27B1; CYP3A5; RXRA; VDR","mergeTargets":"VDR; CYP27B1; CYP3A5; RXRA","Ntar":4,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective CYP27B1 causes VDDR1A; Developmental Biology; Disease; Diseases of metabolism; Endogenous sterols; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Vitamin D (calciferol) metabolism; Vitamins; Xenobiotics"}
{"pert_id":"BRD-K86284654","pert_iname":"alfacalcidol","canonical_smiles":"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C1C[C@@H](O)C[C@H](O)C1=C","inchi_key":"OFHCOWSQAMBJIW-HBHUAMBYSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","is_touchstone":0,"pubchem_cid":"73707490","NameAliasMer":"alfacalcidol","MOAclue":"Vitamin D receptor agonist","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"CYP27B1; CYP3A5; RXRA; VDR","mergeTargets":"VDR; CYP27B1; CYP3A5; RXRA","Ntar":4,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective CYP27B1 causes VDDR1A; Developmental Biology; Disease; Diseases of metabolism; Endogenous sterols; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Vitamin D (calciferol) metabolism; Vitamins; Xenobiotics"}
{"pert_id":"BRD-K77175907","pert_iname":"calcifediol","canonical_smiles":"C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@]1(C)CCCC2=C/C=C1/C[C@@H](O)CCC1=C","inchi_key":"JWUBBDSIWDLEOM-DTOXIADCSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","is_touchstone":0,"pubchem_cid":"46705323","NameAliasMer":"calcifediol","MOAclue":"Vitamin D receptor agonist","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"VDR","mergeTargets":"VDR","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Vitamin D (calciferol) metabolism"}
{"pert_id":"BRD-A78971512","pert_iname":"calcifediol","canonical_smiles":"CC(CCCC(C)(C)O)C1CCC2C1(C)CCCC2=C/C=C1/CC(O)CCC1=C","inchi_key":"JWUBBDSIWDLEOM-DWKIUPLPSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","is_touchstone":0,"pubchem_cid":"46705323","NameAliasMer":"calcifediol","MOAclue":"Vitamin D receptor agonist","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"VDR","mergeTargets":"VDR","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Vitamin D (calciferol) metabolism"}
{"pert_id":"BRD-K56429665","pert_iname":"calcipotriol","canonical_smiles":"C[C@H](C=C[C@@H](O)C1CC1)[C@H]1CC[C@@H]2[C@]1(C)CCCC2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C","inchi_key":"LWQQLNNNIPYSNX-UROSTWAQSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","is_touchstone":0,"pubchem_cid":"5353464","NameAliasMer":"calcipotriol","MOAclue":"Vitamin D receptor agonist","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"BGLAP; GC; VDR","mergeTargets":"VDR; BGLAP; GC","Ntar":3,"isLAD":false,"Target_pathway":"Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Removal of aminoterminal propeptides from gamma-carboxylated proteins; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Transcriptional regulation by RUNX2; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Vitamin D (calciferol) metabolism"}
{"pert_id":"BRD-K96390176","pert_iname":"calcipotriol","canonical_smiles":"C[C@H](C=C[C@@H](O)C1CC1)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C1C[C@@H](O)C[C@H](O)C1=C","inchi_key":"LWQQLNNNIPYSNX-KAOBTJPLSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","is_touchstone":0,"pubchem_cid":"5353464","NameAliasMer":"calcipotriol","MOAclue":"Vitamin D receptor agonist","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"BGLAP; GC; VDR","mergeTargets":"VDR; BGLAP; GC","Ntar":3,"isLAD":false,"Target_pathway":"Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Removal of aminoterminal propeptides from gamma-carboxylated proteins; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Transcriptional regulation by RUNX2; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Vitamin D (calciferol) metabolism"}
{"pert_id":"BRD-A31158127","pert_iname":"calcipotriol","canonical_smiles":"CC(C=CC(O)C1CC1)C1CCC2C1(C)CCCC2=C/C=C1CC(O)CC(O)C1=C","inchi_key":"LWQQLNNNIPYSNX-NNEHDCEKSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","is_touchstone":0,"pubchem_cid":"5353464","NameAliasMer":"calcipotriol","MOAclue":"Vitamin D receptor agonist","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"BGLAP; GC; VDR","mergeTargets":"VDR; BGLAP; GC","Ntar":3,"isLAD":false,"Target_pathway":"Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Removal of aminoterminal propeptides from gamma-carboxylated proteins; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Transcriptional regulation by RUNX2; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Vitamin D (calciferol) metabolism"}
{"pert_id":"BRD-K28731095","pert_iname":"calcitriol","canonical_smiles":"C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2[C@]1(C)CCCC2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C","inchi_key":"GMRQFYUYWCNGIN-WEARQXOYSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","is_touchstone":0,"pubchem_cid":"21158442","NameAliasMer":"calcitriol","MOAclue":"Vitamin D receptor agonist","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"CDA; CYP24A1; CYP27B1; CYP3A5; GC; HOXA10; VDR","mergeTargets":"VDR; CDA; CYP24A1; CYP27B1; CYP3A5; GC; HOXA10","Ntar":7,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP24A1 causes HCAI; Defective CYP27B1 causes VDDR1A; Disease; Diseases of metabolism; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of nucleotides; Metabolism of proteins; Metabolism of steroids; Neutrophil degranulation; Nuclear Receptor transcription pathway; Nucleotide salvage; Phase I - Functionalization of compounds; Post-translational protein modification; Pyrimidine salvage; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Vitamin D (calciferol) metabolism; Vitamins; Xenobiotics"}
{"pert_id":"BRD-K27316855","pert_iname":"calcitriol","canonical_smiles":"C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@]1(C)CCCC2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C","inchi_key":"GMRQFYUYWCNGIN-NKMMMXOESA-N","target":"VDR","MOA":"Vitamin D receptor agonist","is_touchstone":0,"pubchem_cid":"21158442","NameAliasMer":"calcitriol","MOAclue":"Vitamin D receptor agonist","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"CDA; CYP24A1; CYP27B1; CYP3A5; GC; HOXA10; VDR","mergeTargets":"VDR; CDA; CYP24A1; CYP27B1; CYP3A5; GC; HOXA10","Ntar":7,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP24A1 causes HCAI; Defective CYP27B1 causes VDDR1A; Disease; Diseases of metabolism; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of nucleotides; Metabolism of proteins; Metabolism of steroids; Neutrophil degranulation; Nuclear Receptor transcription pathway; Nucleotide salvage; Phase I - Functionalization of compounds; Post-translational protein modification; Pyrimidine salvage; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Vitamin D (calciferol) metabolism; Vitamins; Xenobiotics"}
{"pert_id":"BRD-A84327315","pert_iname":"calcitriol","canonical_smiles":"CC(CCCC(C)(C)O)C1CCC2C(CCC[C@@]12C)=C/C=C1/CC(O)C[C@H](O)C1=C","inchi_key":"GMRQFYUYWCNGIN-CSLIWIHMSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","is_touchstone":0,"pubchem_cid":"21158442","NameAliasMer":"calcitriol","MOAclue":"Vitamin D receptor agonist","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"CDA; CYP24A1; CYP27B1; CYP3A5; GC; HOXA10; VDR","mergeTargets":"VDR; CDA; CYP24A1; CYP27B1; CYP3A5; GC; HOXA10","Ntar":7,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP24A1 causes HCAI; Defective CYP27B1 causes VDDR1A; Disease; Diseases of metabolism; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of nucleotides; Metabolism of proteins; Metabolism of steroids; Neutrophil degranulation; Nuclear Receptor transcription pathway; Nucleotide salvage; Phase I - Functionalization of compounds; Post-translational protein modification; Pyrimidine salvage; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Vitamin D (calciferol) metabolism; Vitamins; Xenobiotics"}
{"pert_id":"BRD-A66229260","pert_iname":"calcitriol","canonical_smiles":"CC(CCCC(C)(C)O)C1CCC2C1(C)CCCC2=C/C=C1/CC(O)CC(O)C1=C","inchi_key":"GMRQFYUYWCNGIN-KWJBEKLWSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","is_touchstone":0,"pubchem_cid":"21158442","NameAliasMer":"calcitriol","MOAclue":"Vitamin D receptor agonist","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"CDA; CYP24A1; CYP27B1; CYP3A5; GC; HOXA10; VDR","mergeTargets":"VDR; CDA; CYP24A1; CYP27B1; CYP3A5; GC; HOXA10","Ntar":7,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP24A1 causes HCAI; Defective CYP27B1 causes VDDR1A; Disease; Diseases of metabolism; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of nucleotides; Metabolism of proteins; Metabolism of steroids; Neutrophil degranulation; Nuclear Receptor transcription pathway; Nucleotide salvage; Phase I - Functionalization of compounds; Post-translational protein modification; Pyrimidine salvage; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Vitamin D (calciferol) metabolism; Vitamins; Xenobiotics"}
{"pert_id":"BRD-K14550461","pert_iname":"doxercalciferol","canonical_smiles":"CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@]1(C)CCCC2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C","inchi_key":"HKXBNHCUPKIYDM-MYVUTAQISA-N","target":"VDR","MOA":"Vitamin D receptor agonist","is_touchstone":1,"pubchem_cid":"73707407","NameAliasMer":"doxercalciferol","MOAclue":"Vitamin D receptor agonist","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"CYP2R1; VDR","mergeTargets":"VDR; CYP2R1","Ntar":2,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP27B1 causes VDDR1B; Disease; Diseases of metabolism; Gene expression (Transcription); Generic Transcription Pathway; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Vitamin D (calciferol) metabolism; Vitamins"}
{"pert_id":"BRD-K84163249","pert_iname":"ercalcitriol","canonical_smiles":"C[C@H](C=C[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@]1(C)CCCC2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C","inchi_key":"ZGLHBRQAEXKACO-XJRQOBMKSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","NameAliasMer":"ercalcitriol","mergeMOA":"Vitamin D receptor agonist","mergeTargets":"VDR","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Vitamin D (calciferol) metabolism"}
{"pert_id":"BRD-K81332461","pert_iname":"maxacalcitol","canonical_smiles":"[2H]C([2H])([2H])C(O)(CCO[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCCC2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C)C([2H])([2H])[2H]","inchi_key":"DTXXSJZBSTYZKE-OXMAATCFSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","NameAliasMer":"maxacalcitol","mergeMOA":"Vitamin D receptor agonist","mergeTargets":"VDR","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Vitamin D (calciferol) metabolism"}
{"pert_id":"BRD-K60585088","pert_iname":"paricalcitol","canonical_smiles":"C[C@H](C=C[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@]1(C)CCCC2=C/C=C1C[C@@H](O)C[C@H](O)C1","inchi_key":"BPKAHTKRCLCHEA-UBFJEZKGSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","NameAliasMer":"paricalcitol","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"PTH1R; PTH2R; VDR","mergeTargets":"VDR; PTH1R; PTH2R","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class B/2 (Secretin family receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Vitamin D (calciferol) metabolism"}
{"pert_id":"BRD-K02965577","pert_iname":"secalciferol","canonical_smiles":"C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@H]2[C@]1(C)CCCC2=C/C=C1/C[C@@H](O)CCC1=C","inchi_key":"FCKJYANJHNLEEP-XRWYNYHCSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","NameAliasMer":"secalciferol","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"CYP24A1","mergeTargets":"VDR; CYP24A1","Ntar":2,"isLAD":false,"Target_pathway":"Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP24A1 causes HCAI; Disease; Diseases of metabolism; Gene expression (Transcription); Generic Transcription Pathway; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Vitamin D (calciferol) metabolism; Vitamins"}
{"pert_id":"BRD-K28456624","pert_iname":"seocalcitol","canonical_smiles":"CCC(O)(CC)C=CC=C[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCCC2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C","inchi_key":"LVLLALCJVJNGQQ-SEODYNFXSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","NameAliasMer":"seocalcitol","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"VDR","mergeTargets":"VDR","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Vitamin D (calciferol) metabolism"}
{"pert_id":"BRD-K73237276","pert_iname":"tacalcitol","canonical_smiles":"CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCCC2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C","inchi_key":"BJYLYJCXYAMOFT-RSFVBTMBSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","NameAliasMer":"tacalcitol","mergeMOA":"Vitamin D receptor agonist","mergeTargets":"VDR","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Vitamin D (calciferol) metabolism"}
{"pert_id":"BRD-K49522529","pert_iname":"alfacalcidol","canonical_smiles":"CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCCC2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C","inchi_key":"OFHCOWSQAMBJIW-AVJTYSNKSA-N","target":"VDR","MOA":"Vitamin D receptor agonist","is_touchstone":0,"pubchem_cid":"73707490","NameAliasMer":"alfacalcidol","MOAclue":"Vitamin D receptor agonist","mergeMOA":"Vitamin D receptor agonist","t_gn_sym":"CYP27B1; CYP3A5; RXRA; VDR","mergeTargets":"VDR; CYP27B1; CYP3A5; RXRA","Ntar":4,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective CYP27B1 causes VDDR1A; Developmental Biology; Disease; Diseases of metabolism; Endogenous sterols; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Vitamin D (calciferol) metabolism; Vitamins; Xenobiotics"}
{"pert_id":"BRD-K86307448","pert_iname":"allopurinol","canonical_smiles":"O=c1[nH]cnc2[nH]ncc12","inchi_key":"OFCNXPDARWKPPY-UHFFFAOYSA-N","target":"XDH","MOA":"Xanthine oxidase inhibitor","is_touchstone":0,"pubchem_cid":"2094","NameAliasMer":"allopurinol","mergeMOA":"Xanthine oxidase inhibitor","t_gn_sym":"HPRT1; MPO","mergeTargets":"XDH; HPRT1; MPO","Ntar":3,"isLAD":false,"Target_pathway":"Adaptive Immune System; Butyrophilin (BTN) family interactions; Events associated with phagocytolytic activity of PMN cells; Immune System; Innate Immune System; Metabolism; Metabolism of nucleotides; Neutrophil degranulation; Nucleobase catabolism; Nucleotide salvage; Purine catabolism; Purine salvage; ROS and RNS production in phagocytes"}
{"pert_id":"BRD-K48367671","pert_iname":"febuxostat","canonical_smiles":"CC(C)COc1ccc(cc1C#N)-c1nc(C)c(s1)C(O)=O","inchi_key":"BQSJTQLCZDPROO-UHFFFAOYSA-N","target":"XDH","MOA":"Xanthine oxidase inhibitor","is_touchstone":1,"pubchem_cid":"134018","chembl_id":"CHEMBL1164729","molregno":647206,"PubChem_ID":134018,"DrugBank_ID":"DB04854","pref_name":"FEBUXOSTAT","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2009,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2002,"availability_type":1,"usan_stem":"-stat","usan_stem_definition":"enzyme inhibitors: xanthine oxydase and xanthine","withdrawn_flag":0,"mechanism_of_action":"Xanthine dehydrogenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"febuxostat","MOAclue":"Xanthine oxidase inhibitor","mergeMOA":"Xanthine oxidase inhibitor; Xanthine dehydrogenase inhibitor","t_gn_sym":"AOX1","mergeTargets":"XDH; AOX1","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Butyrophilin (BTN) family interactions; Immune System; Metabolism; Metabolism of nucleotides; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nucleobase catabolism; Purine catabolism; Vitamins B6 activation to pyridoxal phosphate"}
{"pert_id":"BRD-K31841515","pert_iname":"oxypurinol","canonical_smiles":"O=c1[nH]c2n[nH]cc2c(=O)[nH]1","inchi_key":"HXNFUBHNUDHIGC-UHFFFAOYSA-N","target":"XDH","MOA":"Xanthine oxidase inhibitor","NameAliasMer":"oxypurinol","mergeMOA":"Xanthine oxidase inhibitor","t_gn_sym":"AOX1","mergeTargets":"XDH; AOX1","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Butyrophilin (BTN) family interactions; Immune System; Metabolism; Metabolism of nucleotides; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nucleobase catabolism; Purine catabolism; Vitamins B6 activation to pyridoxal phosphate"}
{"pert_id":"BRD-K77561571","pert_iname":"topiroxostat","canonical_smiles":"N#Cc1cc(ccn1)-c1n[nH]c(n1)-c1ccncc1","inchi_key":"UBVZQGOVTLIHLH-UHFFFAOYSA-N","target":"XDH","MOA":"Xanthine oxidase inhibitor","NameAliasMer":"topiroxostat","mergeMOA":"Xanthine oxidase inhibitor","t_gn_sym":"AOX1","mergeTargets":"XDH; AOX1","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Butyrophilin (BTN) family interactions; Immune System; Metabolism; Metabolism of nucleotides; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nucleobase catabolism; Purine catabolism; Vitamins B6 activation to pyridoxal phosphate"}
{"pert_id":"BRD-K28984613","pert_iname":"dutasteride","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F","inchi_key":"JWJOTENAMICLJG-UUJLXMGASA-N","target":"SRD5A1; SRD5A2","MOA":"5 alpha reductase inhibitor","NameAliasMer":"dutasteride","mergeMOA":"5 alpha reductase inhibitor","t_gn_sym":"SRD5A1; SRD5A2","mergeTargets":"SRD5A1; SRD5A2","Ntar":2,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids"}
{"pert_id":"BRD-K01095011","pert_iname":"finasteride","canonical_smiles":"CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"DBEPLOCGEIEOCV-WSBQPABSSA-N","target":"SRD5A1; SRD5A2","MOA":"5 alpha reductase inhibitor","is_touchstone":0,"pubchem_cid":"10970751","NameAliasMer":"finasteride","MOAclue":"5-alpha reductase inhibitor","mergeMOA":"5 alpha reductase inhibitor; 5-alpha reductase inhibitor","t_gn_sym":"AKR1D1; AR; KLK3; SRD5A1; SRD5A2","mergeTargets":"SRD5A1; SRD5A2; AKR1D1; AR; KLK3","Ntar":5,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Androgen biosynthesis; Bile acid and bile salt metabolism; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K59720958","pert_iname":"finasteride","canonical_smiles":"CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C","inchi_key":"DBEPLOCGEIEOCV-CSSSSBCVSA-N","target":"SRD5A1; SRD5A2","MOA":"5 alpha reductase inhibitor","is_touchstone":0,"pubchem_cid":"10970751","NameAliasMer":"finasteride","MOAclue":"5-alpha reductase inhibitor","mergeMOA":"5 alpha reductase inhibitor; 5-alpha reductase inhibitor","t_gn_sym":"AKR1D1; AR; KLK3; SRD5A1; SRD5A2","mergeTargets":"SRD5A1; SRD5A2; AKR1D1; AR; KLK3","Ntar":5,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Androgen biosynthesis; Bile acid and bile salt metabolism; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-A83081521","pert_iname":"finasteride","canonical_smiles":"CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C","inchi_key":"DBEPLOCGEIEOCV-BYQKQGHSSA-N","target":"SRD5A1; SRD5A2","MOA":"5 alpha reductase inhibitor","is_touchstone":0,"pubchem_cid":"10970751","NameAliasMer":"finasteride","MOAclue":"5-alpha reductase inhibitor","mergeMOA":"5 alpha reductase inhibitor; 5-alpha reductase inhibitor","t_gn_sym":"AKR1D1; AR; KLK3; SRD5A1; SRD5A2","mergeTargets":"SRD5A1; SRD5A2; AKR1D1; AR; KLK3","Ntar":5,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Androgen biosynthesis; Bile acid and bile salt metabolism; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K43620258","pert_iname":"CHEMBL-399379","canonical_smiles":"COc1ccc(cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O)-c1ccccc1","inchi_key":"SIIPNDKXZOTLEA-UHFFFAOYSA-N","target":"ACLY","MOA":"ATP citrase lyase inhibitor","is_touchstone":0,"pubchem_cid":"16747776","chembl_id":"CHEMBL399379","molregno":414286,"PubChem_ID":16747776,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CHEMBL-399379","mergeMOA":"ATP citrase lyase inhibitor","mergeTargets":"ACLY","Ntar":1,"isLAD":false,"Target_pathway":"ChREBP activates metabolic gene expression; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Immune System; Innate Immune System; Integration of energy metabolism; Metabolism; Metabolism of lipids; Neutrophil degranulation"}
{"pert_id":"BRD-A07780951","pert_iname":"orciprenaline","canonical_smiles":"CC(C)NCC(O)c1cc(O)cc(O)c1","inchi_key":"LMOINURANNBYCM-UHFFFAOYSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"9861452","chembl_id":"CHEMBL1200812","molregno":674763,"PubChem_ID":9861452,"pref_name":"METAPROTERENOL SULFATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"indication_class":"Bronchodilator","withdrawn_flag":0,"NameAliasMer":"orciprenaline","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB2","mergeTargets":"ADRB2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A88254928","pert_iname":"salbutamol","canonical_smiles":"CC(C)(C)NCC(O)c1ccc(O)c(CO)c1","inchi_key":"NDAUXUAQIAJITI-UHFFFAOYSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"2083","chembl_id":"CHEMBL714","molregno":34094,"PubChem_ID":2083,"DrugBank_ID":"DB01001","pref_name":"ALBUTEROL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":1,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1971,"availability_type":1,"usan_stem":"-terol","usan_stem_definition":"bronchodilators (phenethylamine derivatives)","indication_class":"Bronchodilator","withdrawn_flag":0,"mechanism_of_action":"Beta-2 adrenergic receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"salbutamol","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist; Beta-2 adrenergic receptor agonist","t_gn_sym":"ADCY10; ADRB1; ADRB2; ADRB3","mergeTargets":"ADRB2; ADCY10; ADRB1; ADRB3","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A37288617","pert_iname":"amfepramone","canonical_smiles":"CCN(CC)C(C)C(=O)c1ccccc1","inchi_key":"XXEPPPIWZFICOJ-UHFFFAOYSA-N","target":"SLC6A2","MOA":"Adrenergic receptor agonist","is_touchstone":0,"pubchem_cid":"7029","chembl_id":"CHEMBL1194666","molregno":668616,"PubChem_ID":7029,"DrugBank_ID":"DB00937","pref_name":"DIETHYLPROPION","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1959,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Anorexic","withdrawn_flag":0,"NameAliasMer":"amfepramone","mergeMOA":"Adrenergic receptor agonist","mergeTargets":"SLC6A2","Ntar":1,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Na+/Cl- dependent neurotransmitter transporters; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A17462676","pert_iname":"bambuterol","canonical_smiles":"CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C","inchi_key":"ANZXOIAKUNOVQU-UHFFFAOYSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":0,"pubchem_cid":"54766","chembl_id":"CHEMBL521589","molregno":453827,"PubChem_ID":54766,"DrugBank_ID":"DB01408","pref_name":"BAMBUTEROL","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-terol","usan_stem_definition":"bronchodilators (phenethylamine derivatives)","withdrawn_flag":0,"mechanism_of_action":"Beta-2 adrenergic receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"bambuterol","mergeMOA":"Adrenergic receptor agonist; Beta-2 adrenergic receptor agonist","t_gn_sym":"ADRB2","mergeTargets":"ADRB2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K68264559","pert_iname":"brimonidine","canonical_smiles":"Brc1c(NC2=NCCN2)ccc2nccnc12","inchi_key":"XYLJNLCSTIOKRM-UHFFFAOYSA-N","target":"ADRA2A; ADRA2B; ADRA2C","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"2435","chembl_id":"CHEMBL844","molregno":62817,"PubChem_ID":2435,"DrugBank_ID":"DB00484","pref_name":"BRIMONIDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1991,"availability_type":1,"indication_class":"Adrenergic (ophthalmic)","withdrawn_flag":0,"NameAliasMer":"brimonidine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADCY10; ADRA2B; ADRA2C; AOX1","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; ADCY10; AOX1","Ntar":5,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Surfactant metabolism; Vitamins B6 activation to pyridoxal phosphate"}
{"pert_id":"BRD-K07507905","pert_iname":"BRL-37344","canonical_smiles":"C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1","inchi_key":"ZGGNJJJYUVRADP-ACJLOTCBSA-N","target":"ADRB3","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"9841972","chembl_id":"CHEMBL284782","molregno":32852,"PubChem_ID":9841972,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRL-37344","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB1; ADRB2; ADRB3","mergeTargets":"ADRB3; ADRB1; ADRB2","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A36267905","pert_iname":"buphenine","canonical_smiles":"CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1","inchi_key":"PTGXAUBQBSGPKF-UHFFFAOYSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"5702098","NameAliasMer":"buphenine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB2","mergeTargets":"ADRB2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A34706053","pert_iname":"CGP-12177","canonical_smiles":"CC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12","inchi_key":"ANAWRRAUQXSHKD-UHFFFAOYSA-N","target":"ADRB1; ADRB2; ADRB3","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"2687","chembl_id":"CHEMBL420746","molregno":112970,"PubChem_ID":2687,"pref_name":"CGP-12177","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CGP-12177","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB1; ADRB2; ADRB3","mergeTargets":"ADRB1; ADRB2; ADRB3","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A40084411","pert_iname":"CGP-12177","canonical_smiles":"CC(C)(C)NCC(O)COc1cccc2[nH]c(O)nc12","inchi_key":"UMQUQWCJKFOUGV-UHFFFAOYSA-N","target":"ADRB1; ADRB2; ADRB3","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"2687","chembl_id":"CHEMBL420746","molregno":112970,"PubChem_ID":2687,"pref_name":"CGP-12177","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CGP-12177","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB1; ADRB2; ADRB3","mergeTargets":"ADRB1; ADRB2; ADRB3","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A65440446","pert_iname":"cimaterol","canonical_smiles":"CC(C)NCC(O)c1ccc(N)c(c1)C#N","inchi_key":"BUXRLJCGHZZYNE-UHFFFAOYSA-N","target":"ADRB1; ADRB2; ADRB3","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"2755","chembl_id":"CHEMBL1374751","molregno":798635,"PubChem_ID":2755,"pref_name":"CIMATEROL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1986,"usan_stem":"-terol","usan_stem_definition":"bronchodilators (phenethylamine derivatives)","indication_class":"Repartitioning Agent","withdrawn_flag":0,"NameAliasMer":"cimaterol","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","mergeTargets":"ADRB1; ADRB2; ADRB3","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K54142781","pert_iname":"cirazoline","canonical_smiles":"C(Oc1ccccc1C1CC1)C1=NCCN1","inchi_key":"YAORIDZYZDUZCM-UHFFFAOYSA-N","target":"ADRA1A","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"2765","chembl_id":"CHEMBL13852","molregno":12958,"PubChem_ID":2765,"DrugBank_ID":"DB09202","pref_name":"CIRAZOLINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-azoline","usan_stem_definition":"antihistamines/local vasoconstrictors (antazoline type)","withdrawn_flag":0,"NameAliasMer":"cirazoline","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C","mergeTargets":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C","Ntar":5,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-A75726477","pert_iname":"clenbuterol","canonical_smiles":"CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1","inchi_key":"STJMRWALKKWQGH-UHFFFAOYSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":0,"pubchem_cid":"5702273","NameAliasMer":"clenbuterol","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB1; ADRB2; ADRB3; MYOD1; NGF; SLC5A7; TNF","mergeTargets":"ADRB2; ADRB1; ADRB3; MYOD1; NGF; SLC5A7; TNF","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ARMS-mediated activation; Acetylcholine Neurotransmitter Release Cycle; Activation of TRKA receptors; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Axonal growth stimulation; Cargo recognition for clathrin-mediated endocytosis; Cell death signalling via NRAGE, NRIF and NADE; Ceramide signalling; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Death Receptor Signalling; Defective SLC5A7 causes distal hereditary motor neuronopathy 7A (HMN7A); Deubiquitination; Developmental Biology; Disease; Disorders of transmembrane transporters; Expression and Processing of Neurotrophins; Frs2-mediated activation; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Myogenesis; NADE modulates death signalling; NF-kB is activated and signals survival; NFG and proNGF binds to p75NTR; NGF processing; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Neuronal System; Neurotransmitter release cycle; PI3K/AKT activation; PLC-gamma1 signalling; Post-translational protein modification; Prolonged ERK activation events; Regulation of TNFR1 signaling; Retrograde neurotrophin signalling; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRKA activation by NGF; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1; p75NTR recruits signalling complexes; p75NTR regulates axonogenesis; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K98530306","pert_iname":"clonidine","canonical_smiles":"Clc1cccc(Cl)c1N=C1NCCN1","inchi_key":"GJSURZIOUXUGAL-UHFFFAOYSA-N","target":"ADRA2A; ADRA2B; ADRA2C","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"2803","chembl_id":"CHEMBL134","molregno":27609,"PubChem_ID":2803,"DrugBank_ID":"DB00575","pref_name":"CLONIDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1974,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"availability_type":1,"indication_class":"Antihypertensive","withdrawn_flag":0,"mechanism_of_action":"Adrenergic receptor alpha-2 agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"clonidine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist; Adrenergic receptor alpha-2 agonist","t_gn_sym":"ADCY10; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; AOC1; AOC2; AOC3; DBH; GH1; NISCH; PNMT; TH","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; ADCY10; ADRA1A; ADRA1B; ADRA1D; AOC1; AOC2; AOC3; DBH; GH1; NISCH; PNMT; TH","Ntar":15,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Biological oxidations; Catecholamine biosynthesis; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Growth hormone receptor signaling; Hedgehog 'off' state; Hemostasis; Immune System; Innate Immune System; Integration of energy metabolism; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of proteins; Neutrophil degranulation; Peptide hormone metabolism; Phase I - Functionalization of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Prolactin receptor signaling; RAC1 GTPase cycle; RHO GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Synthesis, secretion, and deacylation of Ghrelin"}
{"pert_id":"BRD-A47494775","pert_iname":"dipivefrine","canonical_smiles":"CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1","inchi_key":"OCUJLLGVOUDECM-UHFFFAOYSA-N","target":"ADRA1A","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"3105","chembl_id":"CHEMBL1201262","molregno":675213,"PubChem_ID":3105,"DrugBank_ID":"DB00449","pref_name":"DIPIVEFRIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1980,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"availability_type":1,"indication_class":"Adrenergic (ophthalmic),Antiglaucoma Agent","withdrawn_flag":0,"NameAliasMer":"dipivefrine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ACHE; ADRA1A; ADRB2; BCHE","mergeTargets":"ADRA1A; ACHE; ADRB2; BCHE","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (12/13) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A78322124","pert_iname":"dobutamine","canonical_smiles":"CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1","inchi_key":"JRWZLRBJNMZMFE-UHFFFAOYSA-N","target":"ADRB1; ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"36811","chembl_id":"CHEMBL926","molregno":84505,"PubChem_ID":36811,"DrugBank_ID":"DB00841","pref_name":"DOBUTAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1978,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1972,"availability_type":1,"indication_class":"Cardiotonic","withdrawn_flag":0,"NameAliasMer":"dobutamine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADCY10; ADRA1A; ADRA1B; ADRA1D; ADRB1; ADRB2","mergeTargets":"ADRB1; ADRB2; ADCY10; ADRA1A; ADRA1B; ADRA1D","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (12/13) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A09925278","pert_iname":"etilefrine","canonical_smiles":"CCNCC(O)c1cccc(O)c1","inchi_key":"SQVIAVUSQAWMKL-UHFFFAOYSA-N","target":"ADRA1A; ADRB1","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"3306","chembl_id":"CHEMBL86882","molregno":139072,"PubChem_ID":3306,"DrugBank_ID":"DB08985","pref_name":"ETILEFRINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"etilefrine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA1A; ADRB1","mergeTargets":"ADRA1A; ADRB1","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (12/13) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A97104540","pert_iname":"fenoterol","canonical_smiles":"CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1","inchi_key":"LSLYOANBFKQKPT-UHFFFAOYSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"3343","chembl_id":"CHEMBL32800","molregno":49226,"PubChem_ID":3343,"DrugBank_ID":"DB01288","pref_name":"FENOTEROL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1971,"availability_type":-2,"usan_stem":"-terol","usan_stem_definition":"bronchodilators (phenethylamine derivatives)","indication_class":"Bronchodilator","withdrawn_flag":1,"mechanism_of_action":"Beta-2 adrenergic receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Beta-2 adrenergic receptor stimulation in the lung causes relaxation of bronchial smooth muscle, bronchodilation, and increased bronchial airflow.","NameAliasMer":"fenoterol","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist; Beta-2 adrenergic receptor agonist","t_gn_sym":"ADRB1; ADRB2; ADRB3; SLC5A7","mergeTargets":"ADRB2; ADRB1; ADRB3; SLC5A7","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Acetylcholine Neurotransmitter Release Cycle; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Defective SLC5A7 causes distal hereditary motor neuronopathy 7A (HMN7A); Deubiquitination; Disease; Disorders of transmembrane transporters; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Neuronal System; Neurotransmitter release cycle; Post-translational protein modification; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-M00539986","pert_iname":"formoterol","canonical_smiles":"COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1","inchi_key":"BPZSYCZIITTYBL-ORAYPTAESA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":0,"pubchem_cid":"23581795","chembl_id":"CHEMBL1895091","molregno":1235662,"PubChem_ID":23581795,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"formoterol","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB1; ADRB2; ADRB3","mergeTargets":"ADRB2; ADRB1; ADRB3","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K54006094","pert_iname":"formoterol","canonical_smiles":"COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1","inchi_key":"BPZSYCZIITTYBL-ORAYPTAESA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":0,"pubchem_cid":"23581795","chembl_id":"CHEMBL1895091","molregno":1235662,"PubChem_ID":23581795,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"formoterol","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB1; ADRB2; ADRB3","mergeTargets":"ADRB2; ADRB1; ADRB3","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K56800335","pert_iname":"guanaben-acetate","canonical_smiles":"NC(=N)NN=C/c1c(Cl)cccc1Cl","inchi_key":"WDZVGELJXXEGPV-PQMHYQBVSA-N","target":"ADRA2A; ADRA2B","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"guanaben-acetate","mergeMOA":"Adrenergic receptor agonist","mergeTargets":"ADRA2A; ADRA2B","Ntar":2,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K62736196","pert_iname":"guanaben-acetate","canonical_smiles":"NC(=N)NN=Cc1c(Cl)cccc1Cl","inchi_key":"WDZVGELJXXEGPV-YIXHJXPBSA-N","target":"ADRA2A; ADRA2B","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"guanaben-acetate","mergeMOA":"Adrenergic receptor agonist","mergeTargets":"ADRA2A; ADRA2B","Ntar":2,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K32830106","pert_iname":"guanfacine","canonical_smiles":"NC(=N)NC(=O)Cc1c(Cl)cccc1Cl","inchi_key":"INJOMKTZOLKMBF-UHFFFAOYSA-N","target":"ADRA2A; ADRA2B","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"3519","chembl_id":"CHEMBL862","molregno":66029,"PubChem_ID":3519,"DrugBank_ID":"DB01018","pref_name":"GUANFACINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1986,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1979,"availability_type":1,"usan_stem":"guan-","usan_stem_definition":"antihypertensives (guanidine derivatives)","indication_class":"Antihypertensive","withdrawn_flag":0,"NameAliasMer":"guanfacine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA2B; ADRA2C; CYP3A5; HCN1; HCN2; HCN3; HCN4","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; CYP3A5; HCN1; HCN2; HCN3; HCN4","Ntar":8,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Aflatoxin activation and detoxification; Amine ligand-binding receptors; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; G alpha (i) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; HCN channels; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Neuronal System; Phase I - Functionalization of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Potassium Channels; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism; Xenobiotics"}
{"pert_id":"BRD-K89208535","pert_iname":"indacaterol","canonical_smiles":"CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12","inchi_key":"QZZUEBNBZAPZLX-QFIPXVFZSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","NameAliasMer":"indacaterol","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB2","mergeTargets":"ADRB2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K24473282","pert_iname":"isoprenaline","canonical_smiles":"CC(C)NC[C@H](O)c1ccc(O)c(O)c1","inchi_key":"JWZZKOKVBUJMES-NSHDSACASA-N","target":"ADRB1; ADRB2; ADRB3","MOA":"Adrenergic receptor agonist","is_touchstone":0,"pubchem_cid":"656783","chembl_id":"CHEMBL1256360","molregno":705346,"PubChem_ID":656783,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"isoprenaline","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB1; ADRB2; ADRB3; PIK3R1; PIK3R2; PIK3R3; SOD1","mergeTargets":"ADRB1; ADRB2; ADRB3; PIK3R1; PIK3R2; PIK3R3; SOD1","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CDC42 GTPase cycle; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G alpha (s) signalling events; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPCR ligand binding; GPVI-mediated activation cascade; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-7 signaling; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOD GTPase cycle; RHOF GTPase cycle; RHOG GTPase cycle; RHOJ GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; Regulation of signaling by CBL; Response to elevated platelet cytosolic Ca2+; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; Ub-specific processing proteases; VEGFA-VEGFR2 Pathway; Vesicle-mediated transport"}
{"pert_id":"BRD-A04322457","pert_iname":"isoprenaline","canonical_smiles":"CC(C)NCC(O)c1ccc(O)c(O)c1","inchi_key":"JWZZKOKVBUJMES-UHFFFAOYSA-N","target":"ADRB1; ADRB2; ADRB3","MOA":"Adrenergic receptor agonist","is_touchstone":0,"pubchem_cid":"656783","chembl_id":"CHEMBL1256360","molregno":705346,"PubChem_ID":656783,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"isoprenaline","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB1; ADRB2; ADRB3; PIK3R1; PIK3R2; PIK3R3; SOD1","mergeTargets":"ADRB1; ADRB2; ADRB3; PIK3R1; PIK3R2; PIK3R3; SOD1","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Adaptive Immune System; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CDC42 GTPase cycle; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Detoxification of Reactive Oxygen Species; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; ESR-mediated signaling; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G alpha (s) signalling events; GAB1 signalosome; GP1b-IX-V activation signalling; GPCR downstream signalling; GPCR ligand binding; GPVI-mediated activation cascade; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interleukin receptor SHC signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-7 signaling; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; RHOD GTPase cycle; RHOF GTPase cycle; RHOG GTPase cycle; RHOJ GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RND1 GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; Regulation of signaling by CBL; Response to elevated platelet cytosolic Ca2+; Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Synthesis of PIPs at the plasma membrane; TCR signaling; Tie2 Signaling; Ub-specific processing proteases; VEGFA-VEGFR2 Pathway; Vesicle-mediated transport"}
{"pert_id":"BRD-A16700644","pert_iname":"isoxsuprine","canonical_smiles":"CC(COc1ccccc1)NC(C)[C@H](O)c1ccc(O)cc1","inchi_key":"BMUKKTUHUDJSNZ-JRSKDTKFSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"3783","chembl_id":"CHEMBL1197051","molregno":671001,"PubChem_ID":3783,"pref_name":"ISOXSUPRINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"indication_class":"Vasodilator","withdrawn_flag":0,"NameAliasMer":"isoxsuprine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB2","mergeTargets":"ADRB2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A74269027","pert_iname":"isoxsuprine","canonical_smiles":"CC(COc1ccccc1)NC(C)C(O)c2ccc(O)cc2","inchi_key":"BMUKKTUHUDJSNZ-UHFFFAOYSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"3783","chembl_id":"CHEMBL1197051","molregno":671001,"PubChem_ID":3783,"pref_name":"ISOXSUPRINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"indication_class":"Vasodilator","withdrawn_flag":0,"NameAliasMer":"isoxsuprine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB2","mergeTargets":"ADRB2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A93206962","pert_iname":"L-755507","canonical_smiles":"CCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2","inchi_key":"NYYJKMXNVNFOFQ-UHFFFAOYSA-N","target":"ADRB3","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"9829836","chembl_id":"CHEMBL12998","molregno":12055,"PubChem_ID":9829836,"pref_name":"L-755507","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-755507","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB1; ADRB2; ADRB3","mergeTargets":"ADRB3; ADRB1; ADRB2","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K34469523","pert_iname":"levalbuterol","canonical_smiles":"CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1","inchi_key":"NDAUXUAQIAJITI-LBPRGKRZSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":0,"pubchem_cid":"123600","chembl_id":"CHEMBL1002","molregno":111482,"PubChem_ID":123600,"DrugBank_ID":"DB13139","pref_name":"LEVOSALBUTAMOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"usan_stem":"-sal-","usan_stem_definition":"anti-inflammatory agents (salicylic acid derivatives)","indication_class":"Bronchodilator; Asthma Prophylactic","withdrawn_flag":0,"NameAliasMer":"levalbuterol","mergeMOA":"Adrenergic receptor agonist","mergeTargets":"ADRB2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A02990301","pert_iname":"lofexidine","canonical_smiles":"CC(Oc1c(Cl)cccc1Cl)C1=NCCN1","inchi_key":"KSMAGQUYOIHWFS-UHFFFAOYSA-N","target":"ADRA2A","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"30667","NameAliasMer":"lofexidine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"HTR1D; HTR7","mergeTargets":"ADRA2A; HTR1D; HTR7","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism"}
{"pert_id":"BRD-A21607826","pert_iname":"medetomidine","canonical_smiles":"CC(c1c[nH]cn1)c1cccc(C)c1C","inchi_key":"CUHVIMMYOGQXCV-UHFFFAOYSA-N","target":"ADRA2A; ADRA2B; ADRA2C","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"68602","chembl_id":"CHEMBL77921","molregno":121477,"PubChem_ID":68602,"DrugBank_ID":"DB11428","pref_name":"MEDETOMIDINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1987,"indication_class":"Sedative (veterinary); Analgesic (veterinary)","withdrawn_flag":0,"NameAliasMer":"medetomidine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; ADRA1A; ADRA1B; ADRA1D","Ntar":6,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-A66563878","pert_iname":"medetomidine","canonical_smiles":"CC(c1cnc[nH]1)c2cccc(C)c2C","inchi_key":"CUHVIMMYOGQXCV-UHFFFAOYSA-N","target":"ADRA2A; ADRA2B; ADRA2C","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"68602","chembl_id":"CHEMBL77921","molregno":121477,"PubChem_ID":68602,"DrugBank_ID":"DB11428","pref_name":"MEDETOMIDINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1987,"indication_class":"Sedative (veterinary); Analgesic (veterinary)","withdrawn_flag":0,"NameAliasMer":"medetomidine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; ADRA1A; ADRA1B; ADRA1D","Ntar":6,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-A39189014","pert_iname":"methoxamine","canonical_smiles":"COc1ccc(OC)c(c1)C(O)C(C)N","inchi_key":"WJAJPNHVVFWKKL-UHFFFAOYSA-N","target":"ADRA1D; ADRA1B; ADRA1A","MOA":"Adrenergic receptor agonist","is_touchstone":0,"pubchem_cid":"6081","NameAliasMer":"methoxamine","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA1B; ADRA1D","mergeTargets":"ADRA1D; ADRA1B; ADRA1A","Ntar":3,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K48578705","pert_iname":"methyldopa","canonical_smiles":"C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O","inchi_key":"CJCSPKMFHVPWAR-JTQLQIEISA-N","target":"ADRA2A; DDC","MOA":"Adrenergic receptor agonist","is_touchstone":0,"pubchem_cid":"38853","NameAliasMer":"methyldopa","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"DDC; LRTOMT","mergeTargets":"ADRA2A; DDC; LRTOMT","Ntar":3,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Catecholamine biosynthesis; Class A/1 (Rhodopsin-like receptors); Dopamine clearance from the synaptic cleft; Enzymatic degradation of dopamine by COMT; G alpha (i) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Serotonin and melatonin biosynthesis; Signal Transduction; Signaling by GPCR; Surfactant metabolism; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A79981887","pert_iname":"midodrine","canonical_smiles":"COc1ccc(OC)c(c1)C(O)CNC(=O)CN","inchi_key":"PTKSEFOSCHHMPD-UHFFFAOYSA-N","target":"ADRA1D; ADRA1B; ADRA1A","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"4195","chembl_id":"CHEMBL1201212","molregno":675163,"PubChem_ID":4195,"DrugBank_ID":"DB00211","pref_name":"MIDODRINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1983,"availability_type":1,"usan_stem":"-drine","usan_stem_definition":"sympathomimetics","indication_class":"Antihypotensive","withdrawn_flag":0,"NameAliasMer":"midodrine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D","mergeTargets":"ADRA1D; ADRA1B; ADRA1A","Ntar":3,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A16332958","pert_iname":"modafinil","canonical_smiles":"NC(=O)CS(=O)C(c1ccccc1)c1ccccc1","inchi_key":"YFGHCGITMMYXAQ-UHFFFAOYSA-N","target":"SLC6A3","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"4236","chembl_id":"CHEMBL1373","molregno":317124,"PubChem_ID":4236,"DrugBank_ID":"DB00745","pref_name":"MODAFINIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1998,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1994,"availability_type":1,"indication_class":"Analeptic (treatment of narcolepsy hypersomnia)","withdrawn_flag":0,"mechanism_of_action":"Dopamine transporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"modafinil","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist; Dopamine transporter inhibitor","t_gn_sym":"ADRA1B; CYP1A2; CYP2B6; CYP3A4; CYP3A5; SLC6A3","mergeTargets":"SLC6A3; ADRA1B; CYP1A2; CYP2B6; CYP3A4; CYP3A5","Ntar":6,"isLAD":false,"Target_pathway":"Adrenoceptors; Aflatoxin activation and detoxification; Amine ligand-binding receptors; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Fatty acid metabolism; Fatty acids; G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Metabolism; Metabolism of lipids; Methylation; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-M02190957","pert_iname":"orciprenaline","canonical_smiles":"CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1","inchi_key":"XNSAMYJBZOLTTD-UHFFFAOYSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"9861452","chembl_id":"CHEMBL1200812","molregno":674763,"PubChem_ID":9861452,"pref_name":"METAPROTERENOL SULFATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"indication_class":"Bronchodilator","withdrawn_flag":0,"NameAliasMer":"orciprenaline","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB2","mergeTargets":"ADRB2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K16195444","pert_iname":"oxymetazoline","canonical_smiles":"Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C","inchi_key":"WYWIFABBXFUGLM-UHFFFAOYSA-N","target":"ADRA1D; ADRA1B; ADRA1A; ADRA2A; ADRA2B; ADRA2C","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"4636","chembl_id":"CHEMBL762","molregno":42520,"PubChem_ID":4636,"DrugBank_ID":"DB00935","pref_name":"OXYMETAZOLINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1986,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":2,"usan_stem":"-azoline","usan_stem_definition":"antihistamines/local vasoconstrictors (antazoline type)","indication_class":"Adrenergic (vasoconstrictor)","withdrawn_flag":0,"NameAliasMer":"oxymetazoline","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; HTR1B; HTR1D; HTR1E; NISCH","mergeTargets":"ADRA1D; ADRA1B; ADRA1A; ADRA2A; ADRA2B; ADRA2C; HTR1B; HTR1D; HTR1E; NISCH","Ntar":10,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RHO GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism"}
{"pert_id":"BRD-K73381542","pert_iname":"phenylephrine","canonical_smiles":"CNC[C@H](O)c1cccc(O)c1","inchi_key":"SONNWYBIRXJNDC-VIFPVBQESA-N","target":"ADRA1B; ADRA1A","MOA":"Adrenergic receptor agonist","NameAliasMer":"phenylephrine","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADCY10; ADRA1B; ADRA1D; MAPK3","mergeTargets":"ADRA1B; ADRA1A; ADCY10; ADRA1D; MAPK3","Ntar":5,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Activation of the AP-1 family of transcription factors; Adrenoceptors; Advanced glycosylation endproduct receptor signaling; Amine ligand-binding receptors; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptotic factor-mediated response; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of apoptosome; Frs2-mediated activation; G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; Hedgehog 'off' state; Hemostasis; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interferon Signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Nuclear events stimulated by ALK signaling in cancer; Oncogene Induced Senescence; Oncogenic MAPK signaling; Oxidative Stress Induced Senescence; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Programmed Cell Death; Prolonged ERK activation events; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of HSF1-mediated heat shock response; Regulation of PTEN gene transcription; Regulation of actin dynamics for phagocytic cup formation; Regulation of the apoptosome activity; Response of Mtb to phagocytosis; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal attenuation; Signal transduction by L1; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Hedgehog; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Spry regulation of FGF signaling; Suppression of apoptosis; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX2; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K78666826","pert_iname":"procaterol","canonical_smiles":"CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12","inchi_key":"FKNXQNWAXFXVNW-BLLLJJGKSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"4916","chembl_id":"CHEMBL160519","molregno":262509,"PubChem_ID":4916,"pref_name":"PROCATEROL","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1980,"usan_stem":"-terol","usan_stem_definition":"bronchodilators (phenethylamine derivatives)","indication_class":"Bronchodilator","withdrawn_flag":0,"NameAliasMer":"procaterol","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB2","mergeTargets":"ADRB2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A22684332","pert_iname":"procaterol","canonical_smiles":"CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12","inchi_key":"FKNXQNWAXFXVNW-UHFFFAOYSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"4916","chembl_id":"CHEMBL160519","molregno":262509,"PubChem_ID":4916,"pref_name":"PROCATEROL","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1980,"usan_stem":"-terol","usan_stem_definition":"bronchodilators (phenethylamine derivatives)","indication_class":"Bronchodilator","withdrawn_flag":0,"NameAliasMer":"procaterol","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB2","mergeTargets":"ADRB2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K01638814","pert_iname":"rilmenidine","canonical_smiles":"C1CC1C(NC1=NCCO1)C1CC1","inchi_key":"CQXADFVORZEARL-UHFFFAOYSA-N","target":"NISCH; ADRA2A","MOA":"Adrenergic receptor agonist; Imidazoline receptor agonist","is_touchstone":1,"pubchem_cid":"5388964","chembl_id":"CHEMBL1256674","molregno":705665,"PubChem_ID":5388964,"pref_name":"RILMENIDINE HEMIFUMARATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"rilmenidine","MOAclue":"Adrenergic receptor agonist; Imidazoline receptor agonist","mergeMOA":"Adrenergic receptor agonist; Imidazoline receptor agonist","t_gn_sym":"NISCH","mergeTargets":"NISCH; ADRA2A","Ntar":2,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RHO GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism"}
{"pert_id":"BRD-M62162320","pert_iname":"rilmenidine","canonical_smiles":"C1CC1C(NC2=NCCO2)C3CC3","inchi_key":"CQXADFVORZEARL-UHFFFAOYSA-N","target":"NISCH; ADRA2A","MOA":"Adrenergic receptor agonist; Imidazoline receptor agonist","is_touchstone":1,"pubchem_cid":"5388964","chembl_id":"CHEMBL1256674","molregno":705665,"PubChem_ID":5388964,"pref_name":"RILMENIDINE HEMIFUMARATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"rilmenidine","MOAclue":"Adrenergic receptor agonist; Imidazoline receptor agonist","mergeMOA":"Adrenergic receptor agonist; Imidazoline receptor agonist","t_gn_sym":"NISCH","mergeTargets":"NISCH; ADRA2A","Ntar":2,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RHO GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism"}
{"pert_id":"BRD-K51465424","pert_iname":"ritodrine","canonical_smiles":"C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)cc2","inchi_key":"IOVGROKTTNBUGK-SJCJKPOMSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"31729","chembl_id":"CHEMBL83063","molregno":138594,"PubChem_ID":31729,"pref_name":"RITODRINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1991,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"availability_type":0,"usan_stem":"-drine","usan_stem_definition":"sympathomimetics","withdrawn_flag":0,"NameAliasMer":"ritodrine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB2","mergeTargets":"ADRB2","Ntar":1,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A59174698","pert_iname":"ritodrine","canonical_smiles":"CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1","inchi_key":"IOVGROKTTNBUGK-UHFFFAOYSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"31729","chembl_id":"CHEMBL83063","molregno":138594,"PubChem_ID":31729,"pref_name":"RITODRINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1991,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"availability_type":0,"usan_stem":"-drine","usan_stem_definition":"sympathomimetics","withdrawn_flag":0,"NameAliasMer":"ritodrine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB2","mergeTargets":"ADRB2","Ntar":1,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A01320529","pert_iname":"salmeterol","canonical_smiles":"OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1","inchi_key":"GIIZNNXWQWCKIB-UHFFFAOYSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"5152","chembl_id":"CHEMBL1263","molregno":242716,"PubChem_ID":5152,"DrugBank_ID":"DB00938","pref_name":"SALMETEROL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1994,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1985,"availability_type":1,"usan_stem":"-terol; sal-","usan_stem_definition":"bronchodilators (phenethylamine derivatives); anti-inflammatory agents (salicylic acid derivatives)","indication_class":"Bronchodilator","withdrawn_flag":0,"NameAliasMer":"salmeterol","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB1; ADRB2; ADRB3; IL5","mergeTargets":"ADRB2; ADRB1; ADRB3; IL5","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Leishmania infection; Leishmania parasite growth and survival; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; RAF/MAP kinase cascade; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A04327189","pert_iname":"synephrine","canonical_smiles":"CNCC(O)c1ccc(O)cc1","inchi_key":"YRCWQPVGYLYSOX-UHFFFAOYSA-N","target":"ADRA1A","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"7172","chembl_id":"CHEMBL33720","molregno":44648,"PubChem_ID":7172,"DrugBank_ID":"DB09203","pref_name":"OXEDRINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-drine","usan_stem_definition":"sympathomimetics","withdrawn_flag":0,"NameAliasMer":"synephrine","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D","mergeTargets":"ADRA1A; ADRA1B; ADRA1D","Ntar":3,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A50157456","pert_iname":"terbutaline","canonical_smiles":"CC(C)(C)NCC(O)c1cc(O)cc(O)c1","inchi_key":"XWTYSIMOBUGWOL-UHFFFAOYSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"657301","chembl_id":"CHEMBL1160544","molregno":642083,"PubChem_ID":657301,"pref_name":"TERBUTALINE SULFATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"indication_class":"Bronchodilator","withdrawn_flag":0,"NameAliasMer":"terbutaline","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADCY10; ADRB1; ADRB2; ADRB3","mergeTargets":"ADRB2; ADCY10; ADRB1; ADRB3","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-M79902621","pert_iname":"terbutaline","canonical_smiles":"CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1","inchi_key":"BPZKHKAYOKSXAK-UHFFFAOYSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"657301","chembl_id":"CHEMBL1160544","molregno":642083,"PubChem_ID":657301,"pref_name":"TERBUTALINE SULFATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"indication_class":"Bronchodilator","withdrawn_flag":0,"NameAliasMer":"terbutaline","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADCY10; ADRB1; ADRB2; ADRB3","mergeTargets":"ADRB2; ADCY10; ADRB1; ADRB3","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A37441042","pert_iname":"tulobuterol","canonical_smiles":"CC(C)(C)NCC(O)c1ccccc1Cl","inchi_key":"YREYLAVBNPACJM-UHFFFAOYSA-N","target":"ADRB2","MOA":"Adrenergic receptor agonist","NameAliasMer":"tulobuterol","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB2","mergeTargets":"ADRB2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A59337442","pert_iname":"xamoterol","canonical_smiles":"OC(CNCCNC(=O)N1CCOCC1)COc1ccc(O)cc1","inchi_key":"DXPOSRCHIDYWHW-UHFFFAOYSA-N","target":"ADRB1","MOA":"Adrenergic receptor agonist","is_touchstone":0,"pubchem_cid":"73707347","NameAliasMer":"xamoterol","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB1","mergeTargets":"ADRB1","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-M39942365","pert_iname":"xamoterol","canonical_smiles":"OC(CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2.OC(CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2","inchi_key":"PQQZHQGUKPKDBU-UHFFFAOYSA-N","target":"ADRB1","MOA":"Adrenergic receptor agonist","is_touchstone":0,"pubchem_cid":"73707347","NameAliasMer":"xamoterol","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB1","mergeTargets":"ADRB1","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K08356259","pert_iname":"xylometazoline","canonical_smiles":"Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C","inchi_key":"HUCJFAOMUPXHDK-UHFFFAOYSA-N","target":"ADRA2A; ADRA2B; ADRA2C","MOA":"Adrenergic receptor agonist","is_touchstone":0,"pubchem_cid":"5282386","NameAliasMer":"xylometazoline","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRA1B; ADRA1D; ADRA2B; ADRA2C","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; ADRA1B; ADRA1D","Ntar":5,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K64157027","pert_iname":"ZD-2079","canonical_smiles":"O[C@@H](CNCCOc1ccc(CC(O)=O)cc1)c1ccccc1","inchi_key":"SRBPKVWITYPHQR-KRWDZBQOSA-N","target":"ADRB3","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"158794","chembl_id":"CHEMBL1616411","molregno":1039362,"PubChem_ID":158794,"pref_name":"TALIBEGRON","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2002,"usan_stem":"-begron","usan_stem_definition":"beta 3 adrenoreceptor agonist","withdrawn_flag":0,"NameAliasMer":"ZD-2079","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB3","mergeTargets":"ADRB3","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K45296539","pert_iname":"ZD-7114","canonical_smiles":"COCCNC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1","inchi_key":"RVMBDLSFFNKKLG-GOSISDBHSA-N","target":"ADRB3","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"121877","chembl_id":"CHEMBL1788312","molregno":1151976,"PubChem_ID":121877,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ZD-7114","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB3","mergeTargets":"ADRB3","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K28971625","pert_iname":"ZD-7114","canonical_smiles":"COCCNC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1","inchi_key":"RVMBDLSFFNKKLG-SFHVURJKSA-N","target":"ADRB3","MOA":"Adrenergic receptor agonist","is_touchstone":1,"pubchem_cid":"121877","chembl_id":"CHEMBL1788312","molregno":1151976,"PubChem_ID":121877,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ZD-7114","MOAclue":"Adrenergic receptor agonist","mergeMOA":"Adrenergic receptor agonist","t_gn_sym":"ADRB3","mergeTargets":"ADRB3","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K82164249","pert_iname":"andarine","canonical_smiles":"CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1","inchi_key":"YVXVTLGIDOACBJ-SFHVURJKSA-N","target":"AR","MOA":"Androgen receptor modulator","is_touchstone":1,"pubchem_cid":"9824562","chembl_id":"CHEMBL125236","molregno":205090,"PubChem_ID":9824562,"DrugBank_ID":"DB07423","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"andarine","MOAclue":"Androgen receptor modulator","mergeMOA":"Androgen receptor modulator","t_gn_sym":"AR","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K16621777","pert_iname":"enobosarm","canonical_smiles":"C[C@@](O)(COc1ccc(cc1)C#N)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F","inchi_key":"JNGVJMBLXIUVRD-GOSISDBHSA-N","target":"AR","MOA":"Androgen receptor modulator","is_touchstone":1,"pubchem_cid":"25226380","NameAliasMer":"enobosarm","MOAclue":"Androgen receptor modulator","mergeMOA":"Androgen receptor modulator","t_gn_sym":"AR","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-A07986123","pert_iname":"galeterone","canonical_smiles":"C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC=C2n1cnc2ccccc12","inchi_key":"PAFKTGFSEFKSQG-BLYLLKCRSA-N","target":"CYP17A1; AR","MOA":"Androgen receptor modulator","NameAliasMer":"galeterone","mergeMOA":"Androgen receptor modulator","mergeTargets":"CYP17A1; AR","Ntar":2,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Androgen biosynthesis; Cellular responses to stimuli; Cellular responses to stress; Defective CYP17A1 causes AH5; Deubiquitination; Disease; Diseases of metabolism; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K38868394","pert_iname":"MK-0773","canonical_smiles":"CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)NCc5nc6cccnc6[nH]5)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=C(F)C1=O","inchi_key":"GBEUKTWTUSPHEE-JWJWXJQQSA-N","target":"AR","MOA":"Androgen receptor modulator","NameAliasMer":"MK-0773","mergeMOA":"Androgen receptor modulator","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K29735307","pert_iname":"ostarine","canonical_smiles":"C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F","inchi_key":"JNGVJMBLXIUVRD-SFHVURJKSA-N","target":"AR","MOA":"Androgen receptor modulator","NameAliasMer":"ostarine","mergeMOA":"Androgen receptor modulator","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K94436377","pert_iname":"diosmin","canonical_smiles":"COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1","inchi_key":"GZSOSUNBTXMUFQ-YFAPSIMESA-N","target":"AHR","MOA":"Capillary stabilizing agent; Aryl hydrocarbon receptor agonist","is_touchstone":0,"pubchem_cid":"5281613","chembl_id":"CHEMBL231884","molregno":393440,"PubChem_ID":5281613,"DrugBank_ID":"DB08995","pref_name":"DIOSMIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Diosmin (diosmetin 7-O-rutinoside), is a natural flavone glycoside which is indicated for the treatment of hemorrhoids, lymphedema and varicose veins. It is well known to possess antiinflammatory, antioxidant, antimutagenic and anti-hyperlipidemic properties. It has been reported that diosmin significantly increased the transport of digoxin and cellular accumulation of rhodamine-123 in Caco-2 cells by inhibition of P-gp-mediated efflux. It has also been reported a protective mechanisms on LPS-induced lung injury through inhibition of T cell receptors, pro-inflammatory cytokines and NF-kB activation.","NameAliasMer":"diosmin","mergeMOA":"Capillary stabilizing agent; Aryl hydrocarbon receptor agonist; Unknown","t_gn_sym":"AHR","mergeTargets":"AHR","Ntar":1,"isLAD":false,"Target_pathway":"Aryl hydrocarbon receptor signalling; Biological oxidations; Cytochrome P450 - arranged by substrate type; Endogenous sterols; Metabolism; Metabolism of lipids; PPARA activates gene expression; Phase I - Functionalization of compounds; Regulation of lipid metabolism by PPARalpha; Xenobiotics"}
{"pert_id":"BRD-K44067360","pert_iname":"flufenamic-acid","canonical_smiles":"OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F","inchi_key":"LPEPZBJOKDYZAD-UHFFFAOYSA-N","target":"AR; PTGS1; PTGS2; AKR1C3","MOA":"Chloride channel antagonist","is_touchstone":1,"pubchem_cid":"3371","chembl_id":"CHEMBL23588","molregno":29860,"PubChem_ID":3371,"DrugBank_ID":"DB02266","pref_name":"FLUFENAMIC ACID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":-1,"usan_stem":"-fenamic acid","usan_stem_definition":"anti-inflammatory agents (anthranilic acid derivatives) and their salts or esters","indication_class":"Anti-Inflammatory","withdrawn_flag":0,"NameAliasMer":"flufenamic-acid","MOAclue":"Chloride channel blocker","mergeMOA":"Chloride channel antagonist; Chloride channel blocker","t_gn_sym":"AKR1C3; ANO1; AR; GJA1; GJA10; GJA3; GJA4; GJA5; GJA8; GJA9; GJB1; GJB2; GJB3; GJB4; GJB5; GJB6; GJB7; GJC1; GJC2; GJC3; GJD2; GJD3; GJD4; GJE1; PANX1; PANX2; PANX3; PKD2L1; TRPC5; TRPM2; TRPM5","mergeTargets":"AR; PTGS1; PTGS2; AKR1C3; ANO1; GJA1; GJA10; GJA3; GJA4; GJA5; GJA8; GJA9; GJB1; GJB2; GJB3; GJB4; GJB5; GJB6; GJB7; GJC1; GJC2; GJC3; GJD2; GJD3; GJD4; GJE1; PANX1; PANX2; PANX3; PKD2L1; TRPC5; TRPM2; TRPM5","Ntar":33,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Arachidonic acid metabolism; Axon guidance; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Deubiquitination; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Electric Transmission Across Gap Junctions; Fatty acid metabolism; Formation of annular gap junctions; Gap junction assembly; Gap junction degradation; Gap junction trafficking; Gap junction trafficking and regulation; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Inflammasomes; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane; Nervous system development; Netrin-1 signaling; Neuronal System; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Receptor transcription pathway; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oligomerization of connexins into connexons; Phase I - Functionalization of compounds; Post-translational protein modification; RA biosynthesis pathway; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases activate PKNs; RHOJ GTPase cycle; RHOQ GTPase cycle; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of gap junction activity; Retinoid metabolism and transport; Role of second messengers in netrin-1 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Stimuli-sensing channels; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TRP channels; The NLRP3 inflammasome; Transcriptional regulation by RUNX2; Transmission across Electrical Synapses; Transport of connexins along the secretory pathway; Transport of connexons to the plasma membrane; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-A28940325","pert_iname":"trichlormethiazide","canonical_smiles":"NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl","inchi_key":"LMJSLTNSBFUCMU-UHFFFAOYSA-N","target":"SLC12A1","MOA":"Chloride channel antagonist","is_touchstone":0,"pubchem_cid":"5560","chembl_id":"CHEMBL1054","molregno":134100,"PubChem_ID":5560,"DrugBank_ID":"DB01021","pref_name":"TRICHLORMETHIAZIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1960,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"usan_stem":"-thiazide","usan_stem_definition":"diuretics (thiazide derivatives)","indication_class":"Diuretic; Antihypertensive","withdrawn_flag":0,"mechanism_of_action":"Thiazide-sensitive sodium-chloride cotransporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"trichlormethiazide","mergeMOA":"Chloride channel antagonist; Thiazide-sensitive sodium-chloride cotransporter inhibitor","t_gn_sym":"ATP1A1; CA1; CA4; CA7; SLC12A1; SLC12A3","mergeTargets":"SLC12A1; ATP1A1; CA1; CA4; CA7; SLC12A3","Ntar":6,"isLAD":false,"Target_pathway":"Cardiac conduction; Cation-coupled Chloride cotransporters; Cytokine Signaling in Immune system; Defective SLC12A1 causes Bartter syndrome 1 (BS1); Defective SLC12A3 causes Gitelman syndrome (GS); Disease; Disorders of transmembrane transporters; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Infectious disease; Interleukin-12 family signaling; Interleukin-12 signaling; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Metabolism; Muscle contraction; O2/CO2 exchange in erythrocytes; Potential therapeutics for SARS; Reversible hydration of carbon dioxide; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Signaling by Interleukins; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-A68304895","pert_iname":"BTS-54505","canonical_smiles":"CC(C)CC(N)C1(CCC1)c1ccc(Cl)cc1","inchi_key":"WQSACWZKKZPCHN-UHFFFAOYSA-N","target":"SLC6A2; SLC6A3; SLC6A4","MOA":"Dopamine reuptake inhibitor; Serotonin reuptake inhibitor; Norepinephrine reputake inhibitor; Adrenergic transmitter uptake inhibitor","NameAliasMer":"BTS-54505","mergeMOA":"Dopamine reuptake inhibitor; Serotonin reuptake inhibitor; Norepinephrine reputake inhibitor; Adrenergic transmitter uptake inhibitor","mergeTargets":"SLC6A2; SLC6A3; SLC6A4","Ntar":3,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A51078674","pert_iname":"diclofensine","canonical_smiles":"COc1ccc2C(CN(C)Cc2c1)c1ccc(Cl)c(Cl)c1","inchi_key":"ZJDCGVDEEHWEIG-UHFFFAOYSA-N","target":"DRD1; MAOA; MAOB","MOA":"Dopamine reuptake inhibitor","NameAliasMer":"diclofensine","mergeMOA":"Dopamine reuptake inhibitor","mergeTargets":"DRD1; MAOA; MAOB","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine Oxidase reactions; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Dopamine receptors; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A68464583","pert_iname":"mazindol","canonical_smiles":"OC1(N2CCN=C2c2ccccc12)c1ccc(Cl)cc1","inchi_key":"ZPXSCAKFGYXMGA-UHFFFAOYSA-N","target":"SLC6A2; SLC6A3; SLC6A4","MOA":"Dopamine reuptake inhibitor; Serotonin reuptake inhibitor","NameAliasMer":"mazindol","mergeMOA":"Dopamine reuptake inhibitor; Serotonin reuptake inhibitor","t_gn_sym":"SLC18A2; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"SLC6A2; SLC6A3; SLC6A4; SLC18A2","Ntar":4,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine Neurotransmitter Release Cycle; Dopamine clearance from the synaptic cleft; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A17535965","pert_iname":"gelsemine","canonical_smiles":"CN1C[C@@]2(C=C)C3CC4OC[C@@H]3[C@@H]1[C@H]2[C@@]45C(=O)Nc6ccccc65","inchi_key":"NFYYATWFXNPTRM-KMXOBDGGSA-N","target":"GLRA3","MOA":"Glycine receptor antagonist; Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"5390854","chembl_id":"CHEMBL521561","molregno":502608,"PubChem_ID":5390854,"pref_name":"GELSEMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"gelsemine","MOAclue":"Acetylcholine receptor antagonist; Glycine receptor antagonist","mergeMOA":"Glycine receptor antagonist; Acetylcholine receptor antagonist","t_gn_sym":"GLRA3","mergeTargets":"GLRA3","Ntar":1,"isLAD":false,"Target_pathway":"Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K73440166","pert_iname":"cinaciguat","canonical_smiles":"OC(=O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(cc1)C(O)=O","inchi_key":"WPYWMXNXEZFMAK-UHFFFAOYSA-N","target":"GUCY1B1","MOA":"Guanylate cyclase activator","NameAliasMer":"cinaciguat","mergeMOA":"Guanylate cyclase activator","t_gn_sym":"GUCY1B3","mergeTargets":"GUCY1B1; GUCY1B3","Ntar":2,"isLAD":false,"Target_pathway":"Hemostasis; Muscle contraction; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; Smooth Muscle Contraction"}
{"pert_id":"BRD-K84783599","pert_iname":"riociguat","canonical_smiles":"COC(=O)N(C)c1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncccc12","inchi_key":"WXXSNCNJFUAIDG-UHFFFAOYSA-N","target":"GUCY1A1; GUCY1B1","MOA":"Guanylate cyclase stimulant","NameAliasMer":"riociguat","mergeMOA":"Guanylate cyclase stimulant","t_gn_sym":"GUCY1A2","mergeTargets":"GUCY1A1; GUCY1B1; GUCY1A2","Ntar":3,"isLAD":false,"Target_pathway":"Hemostasis; Muscle contraction; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; Smooth Muscle Contraction"}
{"pert_id":"BRD-K43236057","pert_iname":"polydatin","canonical_smiles":"OC[C@H]1O[C@@H](Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O","inchi_key":"HSTZMXCBWJGKHG-CUYWLFDKSA-N","target":"ICAM1","MOA":"ICAM-1 expression inhibitor","is_touchstone":1,"pubchem_cid":"5281718","chembl_id":"CHEMBL142652","molregno":236507,"PubChem_ID":5281718,"DrugBank_ID":"DB11263","pref_name":"PICEID","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"polydatin","mergeMOA":"ICAM-1 expression inhibitor","mergeTargets":"ICAM1","Ntar":1,"isLAD":true,"Target_pathway":"Adaptive Immune System; Cytokine Signaling in Immune system; Extracellular matrix organization; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Signaling by Interleukins"}
{"pert_id":"BRD-A79038507","pert_iname":"AGN-192403","canonical_smiles":"CC(C)C1C2CCC(C2)C1N","inchi_key":"SHXVJSFOJHMEEQ-UHFFFAOYSA-N","target":"NISCH","MOA":"Imidazoline receptor ligand","NameAliasMer":"AGN-192403","mergeMOA":"Imidazoline receptor ligand","mergeTargets":"NISCH","Ntar":1,"isLAD":false,"Target_pathway":"RAC1 GTPase cycle; RHO GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-K24240364","pert_iname":"GYKI-52466","canonical_smiles":"CC1=NN=C(c2ccc(N)cc2)c2cc3OCOc3cc2C1","inchi_key":"LFBZZHVSGAHQPP-UHFFFAOYSA-N","target":"GRIA1","MOA":"Kainate receptor antagonist; Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"10042240","chembl_id":"CHEMBL1370663","molregno":794547,"PubChem_ID":10042240,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GYKI-52466","MOAclue":"Glutamate receptor antagonist; Kainate receptor antagonist","mergeMOA":"Kainate receptor antagonist; Glutamate receptor antagonist","t_gn_sym":"GRIA1; GRIA3; GRIA4","mergeTargets":"GRIA1; GRIA3; GRIA4","Ntar":3,"isLAD":false,"Target_pathway":"Activation of AMPA receptors; Activation of NMDA receptors and postsynaptic events; Asparagine N-linked glycosylation; COPII-mediated vesicle transport; Cargo concentration in the ER; ER to Golgi Anterograde Transport; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Long-term potentiation; Membrane Trafficking; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Post-translational protein modification; Protein-protein interactions at synapses; Synaptic adhesion-like molecules; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport"}
{"pert_id":"BRD-K72106461","pert_iname":"SYM-2081","canonical_smiles":"C[C@H](C[C@H](N)C(O)=O)C(O)=O","inchi_key":"KRKRAOXTGDJWNI-DMTCNVIQSA-N","target":"GRIK1; GRIK2","MOA":"Kainate receptor antagonist","NameAliasMer":"SYM-2081","mergeMOA":"Kainate receptor antagonist","mergeTargets":"GRIK1; GRIK2","Ntar":2,"isLAD":false,"Target_pathway":"Activation of Ca-permeable Kainate Receptor; Activation of Na-permeable kainate receptors; Activation of kainate receptors upon glutamate binding; Ionotropic activity of kainate receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K29653726","pert_iname":"topiramate","canonical_smiles":"CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1","inchi_key":"KJADKKWYZYXHBB-XBWDGYHZSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GRIA1; GRIK1; GABRQ; SCN1A; SCN5A; CA2; CA4","MOA":"Kainate receptor antagonist; Carbonic anhydrase inhibitor; Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"5284627","chembl_id":"CHEMBL220492","molregno":366279,"PubChem_ID":5284627,"DrugBank_ID":"DB00273","pref_name":"TOPIRAMATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"indication_class":"Anticonvulsant","withdrawn_flag":0,"mechanism_of_action":"Carbonic anhydrase II inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"topiramate","MOAclue":"Carbonic anhydrase inhibitor; Glutamate receptor antagonist; Kainate receptor antagonist","mergeMOA":"Kainate receptor antagonist; Carbonic anhydrase inhibitor; Glutamate receptor antagonist; Carbonic anhydrase II inhibitor","t_gn_sym":"CA1; CA12; CA3; CA4; CA7; CYP3A4; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GRIA1; GRIK1; SCN10A; SCN11A; SCN1A; SCN3A; SCN4A; SCN5A; SCN7A; SCN8A","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GRIA1; GRIK1; GABRQ; SCN1A; SCN5A; CA2; CA4; CA1; CA12; CA3; CA7; CYP3A4; SCN10A; SCN11A; SCN3A; SCN4A; SCN7A; SCN8A","Ntar":33,"isLAD":false,"Target_pathway":"Activation of AMPA receptors; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of Na-permeable kainate receptors; Activation of kainate receptors upon glutamate binding; Aflatoxin activation and detoxification; Asparagine N-linked glycosylation; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPII-mediated vesicle transport; Cardiac conduction; Cargo concentration in the ER; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Developmental Biology; ER to Golgi Anterograde Transport; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; GABA receptor activation; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Immune System; Interaction between L1 and Ankyrins; Interleukin-12 family signaling; Interleukin-12 signaling; Ionotropic activity of kainate receptors; L1CAM interactions; Long-term potentiation; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; O2/CO2 exchange in erythrocytes; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Post-translational protein modification; Protein-protein interactions at synapses; Reversible hydration of carbon dioxide; Signal Transduction; Signaling by ERBB4; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; Transport of small molecules; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K00675675","pert_iname":"CL-82198","canonical_smiles":"O=C(NCCCCN1CCOCC1)c2cc3ccccc3o2","inchi_key":"KUJQEQAVMNFFAO-UHFFFAOYSA-N","target":"MMP13","MOA":"Metalloproteinase inhibitor","is_touchstone":1,"pubchem_cid":"2777","chembl_id":"CHEMBL116757","molregno":192066,"PubChem_ID":2777,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CL-82198","MOAclue":"Metalloproteinase inhibitor","mergeMOA":"Metalloproteinase inhibitor","t_gn_sym":"MMP13","mergeTargets":"MMP13","Ntar":1,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Assembly of collagen fibrils and other multimeric structures; Collagen degradation; Collagen formation; Degradation of the extracellular matrix; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K53508936","pert_iname":"CTS-1027","canonical_smiles":"ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1","inchi_key":"ROSNVSQTEGHUKU-UHFFFAOYSA-N","target":"MMP2; MMP3; MMP9; MMP13","MOA":"Metalloproteinase inhibitor","NameAliasMer":"CTS-1027","mergeMOA":"Metalloproteinase inhibitor","t_gn_sym":"MMP13","mergeTargets":"MMP2; MMP3; MMP9; MMP13","Ntar":4,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Assembly of collagen fibrils and other multimeric structures; Axon guidance; Collagen degradation; Collagen formation; Cytokine Signaling in Immune system; Degradation of the extracellular matrix; Developmental Biology; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ESR-mediated signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism of proteins; Nervous system development; Neutrophil degranulation; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A08545410","pert_iname":"doxycycline","canonical_smiles":"C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C2C(=O)c2c(O)cccc12","inchi_key":"VXVNYCRICCVPTD-MULYGRJNSA-N","target":"MMP8","MOA":"Metalloproteinase inhibitor","is_touchstone":1,"pubchem_cid":"54416524","NameAliasMer":"doxycycline","MOAclue":"Bacterial 30S ribosomal subunit inhibitor; Metalloproteinase inhibitor","mergeMOA":"Metalloproteinase inhibitor; Bacterial 30S ribosomal subunit inhibitor","t_gn_sym":"B2M; MMP1; MMP8; PADI4","mergeTargets":"MMP8; B2M; MMP1; PADI4","Ntar":4,"isLAD":true,"Target_pathway":"Activation of Matrix Metalloproteinases; Adaptive Immune System; Amyloid fiber formation; Antigen Presentation: Folding, assembly and peptide loading of class I MHC; Antigen processing-Cross presentation; Basigin interactions; Cell surface interactions at the vascular wall; Chromatin modifying enzymes; Chromatin organization; Class I MHC mediated antigen processing & presentation; Collagen degradation; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Degradation of the extracellular matrix; Disease; ER-Phagosome pathway; Endosomal/Vacuolar pathway; Extracellular matrix organization; HIV Infection; Hemostasis; Host Interactions of HIV factors; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism of proteins; Modulation by Mtb of host immune system; Nef mediated downregulation of MHC class I complex cell surface expression; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Neutrophil degranulation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Signaling by Interleukins; The role of Nef in HIV-1 replication and disease pathogenesis"}
{"pert_id":"BRD-A88774919","pert_iname":"doxycycline","canonical_smiles":"CC1C2C(O)C3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C2C(=O)c2c(O)cccc12","inchi_key":"VXVNYCRICCVPTD-UHFFFAOYSA-N","target":"MMP8","MOA":"Metalloproteinase inhibitor","is_touchstone":1,"pubchem_cid":"54416524","NameAliasMer":"doxycycline","MOAclue":"Bacterial 30S ribosomal subunit inhibitor; Metalloproteinase inhibitor","mergeMOA":"Metalloproteinase inhibitor; Bacterial 30S ribosomal subunit inhibitor","t_gn_sym":"B2M; MMP1; MMP8; PADI4","mergeTargets":"MMP8; B2M; MMP1; PADI4","Ntar":4,"isLAD":true,"Target_pathway":"Activation of Matrix Metalloproteinases; Adaptive Immune System; Amyloid fiber formation; Antigen Presentation: Folding, assembly and peptide loading of class I MHC; Antigen processing-Cross presentation; Basigin interactions; Cell surface interactions at the vascular wall; Chromatin modifying enzymes; Chromatin organization; Class I MHC mediated antigen processing & presentation; Collagen degradation; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Degradation of the extracellular matrix; Disease; ER-Phagosome pathway; Endosomal/Vacuolar pathway; Extracellular matrix organization; HIV Infection; Hemostasis; Host Interactions of HIV factors; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism of proteins; Modulation by Mtb of host immune system; Nef mediated downregulation of MHC class I complex cell surface expression; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Neutrophil degranulation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Signaling by Interleukins; The role of Nef in HIV-1 replication and disease pathogenesis"}
{"pert_id":"BRD-K57011718","pert_iname":"UK-356618","canonical_smiles":"C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(c(C)c1)-c1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1","inchi_key":"JJHRUUKMPWUYIB-HVOSOHGQSA-N","target":"MMP3","MOA":"Metalloproteinase inhibitor","is_touchstone":1,"pubchem_cid":"10370504","chembl_id":"CHEMBL117225","molregno":194004,"PubChem_ID":10370504,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"UK-356618","MOAclue":"Metalloproteinase inhibitor","mergeMOA":"Metalloproteinase inhibitor","t_gn_sym":"MMP13; MMP14; MMP2; MMP3; MMP9","mergeTargets":"MMP3; MMP13; MMP14; MMP2; MMP9","Ntar":5,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Assembly of collagen fibrils and other multimeric structures; Axon guidance; Collagen degradation; Collagen formation; Cytokine Signaling in Immune system; Degradation of the extracellular matrix; Developmental Biology; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ESR-mediated signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism of proteins; Nervous system development; Neutrophil degranulation; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K36198571","pert_iname":"WAY-170523","canonical_smiles":"Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCNC(=O)c3cc4ccccc4o3)cc2)c(c1)C(=O)NO","inchi_key":"FARMEEAGJWMFSZ-UHFFFAOYSA-N","target":"MMP13","MOA":"Metalloproteinase inhibitor","is_touchstone":1,"pubchem_cid":"9830392","chembl_id":"CHEMBL327002","molregno":191937,"PubChem_ID":9830392,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WAY-170523","MOAclue":"Metalloproteinase inhibitor","mergeMOA":"Metalloproteinase inhibitor","t_gn_sym":"MMP13","mergeTargets":"MMP13","Ntar":1,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Assembly of collagen fibrils and other multimeric structures; Collagen degradation; Collagen formation; Degradation of the extracellular matrix; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K73251053","pert_iname":"clorgiline","canonical_smiles":"CN(CCCOc1ccc(Cl)cc1Cl)CC#C","inchi_key":"BTFHLQRNAMSNLC-UHFFFAOYSA-N","target":"MAOA","MOA":"Monoamine oxidase inhibitor","is_touchstone":0,"pubchem_cid":"28767","NameAliasMer":"clorgiline","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"MAOA","mergeTargets":"MAOA","Ntar":1,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K13819402","pert_iname":"desoxypeganine","canonical_smiles":"C1CN2Cc3ccccc3N=C2C1","inchi_key":"WUFQLZTXIWKION-UHFFFAOYSA-N","target":"MAOA; ACHE","MOA":"Monoamine oxidase inhibitor; Acetylcholinesterase inhibitor","is_touchstone":1,"pubchem_cid":"442894","chembl_id":"CHEMBL355821","molregno":272703,"PubChem_ID":442894,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"desoxypeganine","MOAclue":"Acetylcholinesterase inhibitor; Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor; Acetylcholinesterase inhibitor","t_gn_sym":"ACHE; MAOA","mergeTargets":"MAOA; ACHE","Ntar":2,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Glycerophospholipid biosynthesis; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Peptide hormone metabolism; Phase I - Functionalization of compounds; Phospholipid metabolism; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K17979676","pert_iname":"eprobemide","canonical_smiles":"Clc1ccc(cc1)C(=O)NCCCN1CCOCC1","inchi_key":"YYFGRAGNYHYWEZ-UHFFFAOYSA-N","target":"MAOA","MOA":"Monoamine oxidase inhibitor","NameAliasMer":"eprobemide","mergeMOA":"Monoamine oxidase inhibitor","mergeTargets":"MAOA","Ntar":1,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K12630395","pert_iname":"harmane","canonical_smiles":"Cc1nccc2c3ccccc3[nH]c12","inchi_key":"PSFDQSOCUJVVGF-UHFFFAOYSA-N","target":"MAOA; MAOB","MOA":"Monoamine oxidase inhibitor","NameAliasMer":"harmane","mergeMOA":"Monoamine oxidase inhibitor","mergeTargets":"MAOA; MAOB","Ntar":2,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K46424862","pert_iname":"hymecromone","canonical_smiles":"Cc1cc(=O)oc2cc(O)ccc12","inchi_key":"HSHNITRMYYLLCV-UHFFFAOYSA-N","target":"MAOA; MAOB","MOA":"Monoamine oxidase inhibitor","is_touchstone":1,"pubchem_cid":"5280567","chembl_id":"CHEMBL12208","molregno":10550,"PubChem_ID":5280567,"DrugBank_ID":"DB07118","pref_name":"HYMECROMONE","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"indication_class":"Choleretic","withdrawn_flag":0,"NameAliasMer":"hymecromone","MOAclue":"Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"MAOA","mergeTargets":"MAOA; MAOB","Ntar":2,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K93332168","pert_iname":"isocarboxazid","canonical_smiles":"Cc1cc(no1)C(=O)NNCc1ccccc1","inchi_key":"XKFPYPQQHFEXRZ-UHFFFAOYSA-N","target":"MAOA; MAOB","MOA":"Monoamine oxidase inhibitor","is_touchstone":1,"pubchem_cid":"3759","chembl_id":"CHEMBL1201168","molregno":675119,"PubChem_ID":3759,"DrugBank_ID":"DB01247","pref_name":"ISOCARBOXAZID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1959,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antidepressant","withdrawn_flag":0,"mechanism_of_action":"Monoamine oxidase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"isocarboxazid","MOAclue":"Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"MAOA; MAOB","mergeTargets":"MAOA; MAOB","Ntar":2,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K51486818","pert_iname":"lazabemide","canonical_smiles":"NCCNC(=O)c1ccc(Cl)cn1","inchi_key":"JZXRLKWWVNUZRB-UHFFFAOYSA-N","target":"MAOB","MOA":"Monoamine oxidase inhibitor","NameAliasMer":"lazabemide","mergeMOA":"Monoamine oxidase inhibitor","mergeTargets":"MAOB","Ntar":1,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Metabolism; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K64338723","pert_iname":"milacemide","canonical_smiles":"CCCCCNCC(N)=O","inchi_key":"GJNNXIYZWIZFRH-UHFFFAOYSA-N","target":"MAOB","MOA":"Monoamine oxidase inhibitor","NameAliasMer":"milacemide","mergeMOA":"Monoamine oxidase inhibitor","mergeTargets":"MAOB","Ntar":1,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Metabolism; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K07237224","pert_iname":"moclobemide","canonical_smiles":"Clc1ccc(cc1)C(=O)NCCN1CCOCC1","inchi_key":"YHXISWVBGDMDLQ-UHFFFAOYSA-N","target":"MAOA","MOA":"Monoamine oxidase inhibitor","is_touchstone":1,"pubchem_cid":"4235","chembl_id":"CHEMBL86304","molregno":139099,"PubChem_ID":4235,"DrugBank_ID":"DB01171","pref_name":"MOCLOBEMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1987,"availability_type":-1,"indication_class":"Antidepressant","withdrawn_flag":0,"mechanism_of_action":"Monoamine oxidase A inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Reversible inhibitor.","NameAliasMer":"moclobemide","MOAclue":"Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor; Monoamine oxidase A inhibitor","t_gn_sym":"MAOA; MAOB","mergeTargets":"MAOA; MAOB","Ntar":2,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K83597974","pert_iname":"pargyline","canonical_smiles":"CN(CC#C)Cc1ccccc1","inchi_key":"DPWPWRLQFGFJFI-UHFFFAOYSA-N","target":"MAOB","MOA":"Monoamine oxidase inhibitor","is_touchstone":1,"pubchem_cid":"9373","NameAliasMer":"pargyline","MOAclue":"Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"MAOA; MAOB; TH","mergeTargets":"MAOB; MAOA; TH","Ntar":3,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Catecholamine biosynthesis; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K87024524","pert_iname":"phenelzine","canonical_smiles":"NNCCc1ccccc1","inchi_key":"RMUCZJUITONUFY-UHFFFAOYSA-N","target":"MAOA; MAOB; AOC3","MOA":"Monoamine oxidase inhibitor","is_touchstone":1,"pubchem_cid":"61100","chembl_id":"CHEMBL1200895","molregno":674846,"PubChem_ID":61100,"pref_name":"PHENELZINE SULFATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1961,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antidepressant","withdrawn_flag":0,"mechanism_of_action":"Monoamine oxidase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"phenelzine","MOAclue":"Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"ABAT; AOC3; GAD2; GPT; GPT2; MAOA; MAOB; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"MAOA; MAOB; AOC3; ABAT; GAD2; GPT; GPT2; SLC6A2; SLC6A3; SLC6A4","Ntar":10,"isLAD":false,"Target_pathway":"Alanine metabolism; Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Degradation of GABA; Disease; Diseases of metabolism; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; GABA synthesis; GABA synthesis, release, reuptake and degradation; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates transcription of genes involved in GABA signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amino acids and derivatives; Metabolism of serotonin; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; RNA Polymerase II Transcription; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K59522102","pert_iname":"piperine","canonical_smiles":"O=C(C=CC=Cc1ccc2OCOc2c1)N1CCCCC1","inchi_key":"MXXWOMGUGJBKIW-YPCIICBESA-N","target":"MAOA; MAOB","MOA":"Monoamine oxidase inhibitor","is_touchstone":1,"pubchem_cid":"638024","chembl_id":"CHEMBL43185","molregno":58424,"PubChem_ID":638024,"DrugBank_ID":"DB12582","pref_name":"PIPERINE","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"piperine","MOAclue":"Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"MAOA; MAOB; NR1I2; TRPV1","mergeTargets":"MAOA; MAOB; NR1I2; TRPV1","Ntar":4,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of proteins; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Stimuli-sensing channels; TRP channels; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-A54490543","pert_iname":"pirlindole","canonical_smiles":"Cc1ccc2n3CCNC4CCCc(c34)c2c1","inchi_key":"IWVRVEIKCBFZNF-UHFFFAOYSA-N","target":"MAOA","MOA":"Monoamine oxidase inhibitor","is_touchstone":1,"pubchem_cid":"68802","chembl_id":"CHEMBL32350","molregno":47002,"PubChem_ID":68802,"DrugBank_ID":"DB09244","pref_name":"PIRLINDOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"pirlindole","MOAclue":"Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"MAOA; SLC6A2; SLC6A4","mergeTargets":"MAOA; SLC6A2; SLC6A4","Ntar":3,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Diseases of metabolism; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K58114536","pert_iname":"rasagiline","canonical_smiles":"C#CCN[C@@H]1CCc2ccccc12","inchi_key":"RUOKEQAAGRXIBM-GFCCVEGCSA-N","target":"MAOB","MOA":"Monoamine oxidase inhibitor","NameAliasMer":"rasagiline","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"APP; BAX; BCL2; BCL2L2; BDNF; GDNF; MAOB","mergeTargets":"MAOB; APP; BAX; BCL2; BCL2L2; BDNF; GDNF","Ntar":7,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation, translocation and oligomerization of BAX; Advanced glycosylation endproduct receptor signaling; Amine Oxidase reactions; Amyloid fiber formation; Apoptosis; Apoptotic factor-mediated response; Axon guidance; BDNF activates NTRK2 (TRKB) signaling; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Developmental Biology; Disease; Diseases of programmed cell death; Disorders of Developmental Biology; Disorders of Nervous System Development; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Inflammasomes; Innate Immune System; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; Lysosome Vesicle Biogenesis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates transcription of neuronal ligands; Membrane Trafficking; Metabolism; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; NCAM1 interactions; NTRK2 activates RAC1; NTRK3 as a dependence receptor; Nervous system development; Neurodegenerative Diseases; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Peptide ligand-binding receptors; Pervasive developmental disorders; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; Protein localization; Pyroptosis; RAF/MAP kinase cascade; RET signaling; RNA Polymerase II Transcription; Regulated Necrosis; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Release of apoptotic factors from the mitochondria; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP1 inflammasome; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Vesicle-mediated transport; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K86434416","pert_iname":"selegiline","canonical_smiles":"C[C@H](Cc1ccccc1)N(C)CC#C","inchi_key":"MEZLKOACVSPNER-GFCCVEGCSA-N","target":"MAOA; MAOB","MOA":"Monoamine oxidase inhibitor","is_touchstone":1,"pubchem_cid":"26758","NameAliasMer":"selegiline","MOAclue":"Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"CAT; CYP2B6; MAOA; MAOB; TH","mergeTargets":"MAOA; MAOB; CAT; CYP2B6; TH","Ntar":5,"isLAD":true,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; CYP2E1 reactions; Catecholamine biosynthesis; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Detoxification of Reactive Oxygen Species; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acids; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Neutrophil degranulation; Norepinephrine Neurotransmitter Release Cycle; Peroxisomal protein import; Phase I - Functionalization of compounds; Protein localization; RNA Polymerase II Transcription; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses; Xenobiotics"}
{"pert_id":"BRD-A28545468","pert_iname":"selegiline","canonical_smiles":"CC(Cc1ccccc1)N(C)CC#C","inchi_key":"MEZLKOACVSPNER-UHFFFAOYSA-N","target":"MAOA; MAOB","MOA":"Monoamine oxidase inhibitor","is_touchstone":1,"pubchem_cid":"26758","NameAliasMer":"selegiline","MOAclue":"Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"CAT; CYP2B6; MAOA; MAOB; TH","mergeTargets":"MAOA; MAOB; CAT; CYP2B6; TH","Ntar":5,"isLAD":true,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; CYP2E1 reactions; Catecholamine biosynthesis; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Detoxification of Reactive Oxygen Species; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acids; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Neutrophil degranulation; Norepinephrine Neurotransmitter Release Cycle; Peroxisomal protein import; Phase I - Functionalization of compounds; Protein localization; RNA Polymerase II Transcription; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses; Xenobiotics"}
{"pert_id":"BRD-A52660433","pert_iname":"tetrindole","canonical_smiles":"C1CCC(CC1)c1ccc2n3CCNC4CCCc(c34)c2c1","inchi_key":"AUXCHYJDVJZEPG-UHFFFAOYSA-N","target":"MAOA","MOA":"Monoamine oxidase inhibitor","is_touchstone":1,"pubchem_cid":"160019","NameAliasMer":"tetrindole","MOAclue":"Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"MAOA","mergeTargets":"MAOA","Ntar":1,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K47029922","pert_iname":"tranylcypromine","canonical_smiles":"N[C@@H]1C[C@H]1c1ccccc1","inchi_key":"AELCINSCMGFISI-DTWKUNHWSA-N","target":"KDM1A; MAOA; MAOB","MOA":"Monoamine oxidase inhibitor","is_touchstone":1,"pubchem_cid":"5530","chembl_id":"CHEMBL313833","molregno":131607,"PubChem_ID":5530,"DrugBank_ID":"DB00752","pref_name":"TRANYLCYPROMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tranylcypromine","MOAclue":"Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"BDNF; CYP2A6; CYP2C9; CYP2E1; CYP46A1; KDM1A; MAOA; MAOB","mergeTargets":"KDM1A; MAOA; MAOB; BDNF; CYP2A6; CYP2C9; CYP2E1; CYP46A1","Ntar":8,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Amine Oxidase reactions; Arachidonic acid metabolism; BDNF activates NTRK2 (TRKB) signaling; Bile acid and bile salt metabolism; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Chromatin modifying enzymes; Chromatin organization; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Disorders of Developmental Biology; Disorders of Nervous System Development; Dopamine clearance from the synaptic cleft; ESR-mediated signaling; Endogenous sterols; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Estrogen-dependent gene expression; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; HDMs demethylate histones; Hemostasis; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; MECP2 regulates transcription of neuronal ligands; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of serotonin; Metabolism of steroids; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; NTRK2 activates RAC1; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Phase I - Functionalization of compounds; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; SARS-CoV Infections; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by Interleukins; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Xenobiotics"}
{"pert_id":"BRD-K88809146","pert_iname":"tranylcypromine","canonical_smiles":"N[C@H]1C[C@@H]1c1ccccc1","inchi_key":"AELCINSCMGFISI-BDAKNGLRSA-N","target":"KDM1A; MAOA; MAOB","MOA":"Monoamine oxidase inhibitor","is_touchstone":1,"pubchem_cid":"5530","chembl_id":"CHEMBL313833","molregno":131607,"PubChem_ID":5530,"DrugBank_ID":"DB00752","pref_name":"TRANYLCYPROMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tranylcypromine","MOAclue":"Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"BDNF; CYP2A6; CYP2C9; CYP2E1; CYP46A1; KDM1A; MAOA; MAOB","mergeTargets":"KDM1A; MAOA; MAOB; BDNF; CYP2A6; CYP2C9; CYP2E1; CYP46A1","Ntar":8,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Amine Oxidase reactions; Arachidonic acid metabolism; BDNF activates NTRK2 (TRKB) signaling; Bile acid and bile salt metabolism; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Chromatin modifying enzymes; Chromatin organization; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Disorders of Developmental Biology; Disorders of Nervous System Development; Dopamine clearance from the synaptic cleft; ESR-mediated signaling; Endogenous sterols; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Estrogen-dependent gene expression; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; HDMs demethylate histones; Hemostasis; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; MECP2 regulates transcription of neuronal ligands; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of serotonin; Metabolism of steroids; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; NTRK2 activates RAC1; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Phase I - Functionalization of compounds; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; SARS-CoV Infections; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by Interleukins; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Xenobiotics"}
{"pert_id":"BRD-A43974575","pert_iname":"tranylcypromine","canonical_smiles":"NC1C[C@H]1c1ccccc1","inchi_key":"AELCINSCMGFISI-IENPIDJESA-N","target":"KDM1A; MAOA; MAOB","MOA":"Monoamine oxidase inhibitor","is_touchstone":1,"pubchem_cid":"5530","chembl_id":"CHEMBL313833","molregno":131607,"PubChem_ID":5530,"DrugBank_ID":"DB00752","pref_name":"TRANYLCYPROMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tranylcypromine","MOAclue":"Monoamine oxidase inhibitor","mergeMOA":"Monoamine oxidase inhibitor","t_gn_sym":"BDNF; CYP2A6; CYP2C9; CYP2E1; CYP46A1; KDM1A; MAOA; MAOB","mergeTargets":"KDM1A; MAOA; MAOB; BDNF; CYP2A6; CYP2C9; CYP2E1; CYP46A1","Ntar":8,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Amine Oxidase reactions; Arachidonic acid metabolism; BDNF activates NTRK2 (TRKB) signaling; Bile acid and bile salt metabolism; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Chromatin modifying enzymes; Chromatin organization; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Disorders of Developmental Biology; Disorders of Nervous System Development; Dopamine clearance from the synaptic cleft; ESR-mediated signaling; Endogenous sterols; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Estrogen-dependent gene expression; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; HDMs demethylate histones; Hemostasis; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; MECP2 regulates transcription of neuronal ligands; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of serotonin; Metabolism of steroids; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; NTRK2 activates RAC1; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; PIP3 activates AKT signaling; PTEN Regulation; Pervasive developmental disorders; Phase I - Functionalization of compounds; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; Regulation of PTEN gene transcription; SARS-CoV Infections; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by Interleukins; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Xenobiotics"}
{"pert_id":"BRD-K45924332","pert_iname":"amrinone","canonical_smiles":"Nc1cc(c[nH]c1=O)-c1ccncc1","inchi_key":"RNLQIBCLLYYYFJ-UHFFFAOYSA-N","target":"PDE3A","MOA":"Phosphodiesterase inhibitor","NameAliasMer":"amrinone","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE3A; PDE3B; PDE4B; TNF","mergeTargets":"PDE3A; PDE3B; PDE4B; TNF","Ntar":4,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; DARPP-32 events; Death Receptor Signalling; Developmental Biology; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Insulin receptor signalling cascade; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Opioid Signalling; PDE3B signalling; PI3K Cascade; PKB-mediated events; Regulation of TNFR1 signaling; Signal Transduction; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K62200014","pert_iname":"anagrelide","canonical_smiles":"Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl","inchi_key":"OTBXOEAOVRKTNQ-UHFFFAOYSA-N","target":"PDE3A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"135409400","chembl_id":"CHEMBL760","molregno":42290,"PubChem_ID":135409400,"DrugBank_ID":"DB00261","pref_name":"ANAGRELIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1979,"availability_type":1,"usan_stem":"-grel-","usan_stem_definition":"platelet aggregation inhibitors","indication_class":"Antithrombotic","withdrawn_flag":0,"NameAliasMer":"anagrelide","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE3A","mergeTargets":"PDE3A","Ntar":1,"isLAD":false,"Target_pathway":"G alpha (s) signalling events; GPCR downstream signalling; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K93208532","pert_iname":"apremilast","canonical_smiles":"CCOc1cc(ccc1OC)[C@@H](CS(C)(=O)=O)N1C(=O)c2cccc(NC(C)=O)c2C1=O","inchi_key":"IMOZEMNVLZVGJZ-QGZVFWFLSA-N","target":"PDE4A; PDE4B; PDE4C; PDE4D","MOA":"Phosphodiesterase inhibitor","NameAliasMer":"apremilast","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"IFNG; IL2; NOS3; PDE4A; PDE4B; PDE4D; TNF","mergeTargets":"PDE4A; PDE4B; PDE4C; PDE4D; IFNG; IL2; NOS3; TNF","Ntar":8,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; DARPP-32 events; Death Receptor Signalling; Developmental Biology; ESR-mediated signaling; Extra-nuclear estrogen signaling; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; NOSIP mediated eNOS trafficking; NOSTRIN mediated eNOS trafficking; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; Platelet homeostasis; RAF/MAP kinase cascade; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs); Regulation of IFNG signaling; Regulation of TNFR1 signaling; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transcriptional regulation by RUNX1; Transcriptional regulation of white adipocyte differentiation; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; eNOS activation"}
{"pert_id":"BRD-K33852358","pert_iname":"arofylline","canonical_smiles":"CCCn1c(=O)n(-c2ccc(Cl)cc2)c2[nH]cnc2c1=O","inchi_key":"GVTLDPJNRVMCAL-UHFFFAOYSA-N","target":"PDE4A","MOA":"Phosphodiesterase inhibitor","NameAliasMer":"arofylline","mergeMOA":"Phosphodiesterase inhibitor","mergeTargets":"PDE4A","Ntar":1,"isLAD":false,"Target_pathway":"DARPP-32 events; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Opioid Signalling; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K65781196","pert_iname":"avanafil","canonical_smiles":"COc1ccc(CNc2nc(ncc2C(=O)NCc2ncccn2)N2CCC[C@H]2CO)cc1Cl","inchi_key":"WEAJZXNPAWBCOA-INIZCTEOSA-N","target":"PDE5A","MOA":"Phosphodiesterase inhibitor","NameAliasMer":"avanafil","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE5A","mergeTargets":"PDE5A","Ntar":1,"isLAD":false,"Target_pathway":"Hemostasis; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; cGMP effects"}
{"pert_id":"BRD-K02404261","pert_iname":"caffeine","canonical_smiles":"Cn1cnc2n(C)c(=O)n(C)c(=O)c12","inchi_key":"RYYVLZVUVIJVGH-UHFFFAOYSA-N","target":"ADORA1; ADORA2A; ADORA2B; ITPR1; ATM; RYR1","MOA":"Phosphodiesterase inhibitor; Adenosine receptor antagonist","is_touchstone":1,"pubchem_cid":"2519","chembl_id":"CHEMBL113","molregno":16485,"PubChem_ID":2519,"DrugBank_ID":"DB00201","pref_name":"CAFFEINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1948,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":2,"indication_class":"Stimulant (central)","withdrawn_flag":0,"mechanism_of_action":"Adenosine receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"caffeine","MOAclue":"Adenosine receptor antagonist; Diuretic; Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor; Adenosine receptor antagonist; Diuretic","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3; ATM; ATR; ITPR1; ITPR2; ITPR3; PDE10A; PDE11A; PDE1A; PDE1B; PDE1C; PDE2A; PDE3A; PDE3B; PDE4A; PDE4B; PDE4C; PDE4D; PDE5A; PDE6A; PDE6B; PDE6C; PDE7A; PDE7B; PDE8A; PDE8B; PDE9A; PIK3CA; PIK3CB; PIK3CD; PRKDC; RYR1; RYR2; RYR3","mergeTargets":"ADORA1; ADORA2A; ADORA2B; ITPR1; ATM; RYR1; ADORA3; ATR; ITPR2; ITPR3; PDE10A; PDE11A; PDE1A; PDE1B; PDE1C; PDE2A; PDE3A; PDE3B; PDE4A; PDE4B; PDE4C; PDE4D; PDE5A; PDE6A; PDE6B; PDE6C; PDE7A; PDE7B; PDE8A; PDE8B; PDE9A; PIK3CA; PIK3CB; PIK3CD; PRKDC; RYR2; RYR3","Ntar":37,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activated NTRK2 signals through PI3K; Activated NTRK3 signals through PI3K; Activation of ATR in response to replication stress; Activation of TRKA receptors; Activation of the phototransduction cascade; Adaptive Immune System; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Autodegradation of the E3 ubiquitin ligase COP1; Autophagy; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Cell Cycle; Cell Cycle Checkpoints; Cell surface interactions at the vascular wall; Cell-Cell communication; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DARPP-32 events; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Defective HDR through Homologous Recombination (HRR) due to PALB2 loss of function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA1 binding function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA2/RAD51/RAD51C binding function; Developmental Biology; Disease; Diseases of DNA Double-Strand Break Repair; Diseases of DNA repair; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; E3 ubiquitin ligases ubiquitinate target proteins; ESR-mediated signaling; Effects of PIP2 hydrolysis; Elevation of cytosolic Ca2+ levels; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; FGFR1 mutant receptor activation; FLT3 Signaling; FLT3 signaling in disease; Fanconi Anemia Pathway; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G-protein mediated events; G1/S DNA Damage Checkpoints; G2/M Checkpoints; G2/M DNA damage checkpoint; GAB1 signalosome; GPCR downstream signalling; GPCR ligand binding; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; IGF1R signaling cascade; IRF3-mediated induction of type I IFN; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Integration of energy metabolism; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PI3K/AKT signaling; Macroautophagy; Meiosis; Meiotic recombination; Meiotic synapsis; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; NGF-independant TRKA activation; Negative regulation of the PI3K/AKT network; Nephrin family interactions; Nervous system development; Nitric oxide stimulates guanylate cyclase; Nonhomologous End-Joining (NHEJ); Nucleotide-like (purinergic) receptors; Opioid Signalling; PDE3B signalling; PI Metabolism; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K events in ERBB2 signaling; PI3K events in ERBB4 signaling; PI3K/AKT Signaling in Cancer; PI3K/AKT activation; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKB-mediated events; PLC beta mediated events; Pexophagy; Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet homeostasis; Post-translational protein modification; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Protein ubiquitination; RAC1 GTPase cycle; RAC2 GTPase cycle; RAF/MAP kinase cascade; RET signaling; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RNA Polymerase II Transcription; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of HSF1-mediated heat shock response; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of insulin secretion; Regulation of signaling by CBL; Reproduction; Resolution of D-Loop Structures; Resolution of D-loop Structures through Holliday Junction Intermediates; Resolution of D-loop Structures through Synthesis-Dependent Strand Annealing (SDSA); Role of LAT2/NTAL/LAB on calcium mobilization; Role of phospholipids in phagocytosis; STING mediated induction of host immune responses; Selective autophagy; Sensing of DNA Double Strand Breaks; Sensory Perception; Signal Transduction; Signaling by ALK; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by cytosolic FGFR1 fusion mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Stabilization of p53; Stimuli-sensing channels; Surfactant metabolism; Synthesis of PIPs at the plasma membrane; TCR signaling; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; The phototransduction cascade; Tie2 Signaling; Transcriptional Regulation by TP53; Transport of small molecules; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Visual phototransduction; cGMP effects; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K62982419","pert_iname":"cilomilast","canonical_smiles":"COc1ccc(cc1OC1CCCC1)[C@@]1(CC[C@@H](CC1)C(O)=O)C#N","inchi_key":"CFBUZOUXXHZCFB-LDTOLXSISA-N","target":"PDE4A; PDE4B; PDE4D","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"151170","chembl_id":"CHEMBL32854","molregno":48550,"PubChem_ID":151170,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cilomilast","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"IL12A; IL12B; IL1B; PDE4A; PDE4B; PDE4C; PDE4D; TNF","mergeTargets":"PDE4A; PDE4B; PDE4D; IL12A; IL12B; IL1B; PDE4C; TNF","Ntar":8,"isLAD":false,"Target_pathway":"C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cytokine Signaling in Immune system; DARPP-32 events; Death Receptor Signalling; Developmental Biology; Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-23 signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Opioid Signalling; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; Regulated Necrosis; Regulation of TNFR1 signaling; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K38473998","pert_iname":"cilomilast","canonical_smiles":"COc1ccc(cc1OC1CCCC1)C1(CCC(CC1)C(O)=O)C#N","inchi_key":"CFBUZOUXXHZCFB-UHFFFAOYSA-N","target":"PDE4A; PDE4B; PDE4D","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"151170","chembl_id":"CHEMBL32854","molregno":48550,"PubChem_ID":151170,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cilomilast","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"IL12A; IL12B; IL1B; PDE4A; PDE4B; PDE4C; PDE4D; TNF","mergeTargets":"PDE4A; PDE4B; PDE4D; IL12A; IL12B; IL1B; PDE4C; TNF","Ntar":8,"isLAD":false,"Target_pathway":"C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cytokine Signaling in Immune system; DARPP-32 events; Death Receptor Signalling; Developmental Biology; Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-23 signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Opioid Signalling; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; Regulated Necrosis; Regulation of TNFR1 signaling; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K28578425","pert_iname":"cilostamide","canonical_smiles":"CN(C1CCCCC1)C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1","inchi_key":"UIAYVIIHMORPSJ-UHFFFAOYSA-N","target":"PDE3A; PDE3B","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"2753","chembl_id":"CHEMBL34431","molregno":50439,"PubChem_ID":2753,"pref_name":"CILOSTAMIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"cilostamide","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE3A; PDE3B","mergeTargets":"PDE3A; PDE3B","Ntar":2,"isLAD":false,"Target_pathway":"G alpha (s) signalling events; GPCR downstream signalling; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Insulin receptor signalling cascade; PDE3B signalling; PI3K Cascade; PKB-mediated events; Signal Transduction; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)"}
{"pert_id":"BRD-K67017579","pert_iname":"cilostazol","canonical_smiles":"O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1","inchi_key":"RRGUKTPIGVIEKM-UHFFFAOYSA-N","target":"PDE3A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"2754","chembl_id":"CHEMBL799","molregno":50440,"PubChem_ID":2754,"DrugBank_ID":"DB01166","pref_name":"CILOSTAZOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"indication_class":"Inhibitor (platelet); Vasodilator; Antithrombotic","withdrawn_flag":0,"mechanism_of_action":"Phosphodiesterase 3A inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cilostazol","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor; Phosphodiesterase 3A inhibitor","t_gn_sym":"CYP3A5; PDE3A; PDE3B","mergeTargets":"PDE3A; CYP3A5; PDE3B","Ntar":3,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cytochrome P450 - arranged by substrate type; G alpha (s) signalling events; GPCR downstream signalling; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Insulin receptor signalling cascade; Metabolism; PDE3B signalling; PI3K Cascade; PKB-mediated events; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Xenobiotics"}
{"pert_id":"BRD-K86301799","pert_iname":"dipyridamole","canonical_smiles":"OCCN(CCO)c1nc(N2CCCCC2)c2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO","inchi_key":"IZEKFCXSFNUWAM-UHFFFAOYSA-N","target":"ADA; PDE10A; SLC29A1; PDE7B; PDE4A; PDE8A; PDE8B; PDE5A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"3108","chembl_id":"CHEMBL932","molregno":86042,"PubChem_ID":3108,"DrugBank_ID":"DB00975","pref_name":"DIPYRIDAMOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1961,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"indication_class":"Vasodilator (coronary)","withdrawn_flag":0,"mechanism_of_action":"3',5'-cyclic phosphodiesterase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dipyridamole","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor; 3',5'-cyclic phosphodiesterase inhibitor","t_gn_sym":"ADA; ORM1; PDE10A; PDE4A; PDE5A; PDE7B; PDE8A; PDE8B; RCAN1; SLC29A1; SLC29A2","mergeTargets":"ADA; PDE10A; SLC29A1; PDE7B; PDE4A; PDE8A; PDE8B; PDE5A; ORM1; RCAN1; SLC29A2","Ntar":11,"isLAD":false,"Target_pathway":"DARPP-32 events; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Hemostasis; Immune System; Innate Immune System; Metabolism; Metabolism of nucleotides; Neutrophil degranulation; Nitric oxide stimulates guanylate cyclase; Nucleotide salvage; Opioid Signalling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Purine salvage; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; cGMP effects"}
{"pert_id":"BRD-A00827783","pert_iname":"dyphylline","canonical_smiles":"Cn1c2ncn(CC(O)CO)c2c(=O)n(C)c1=O","inchi_key":"KSCFJBIXMNOVSH-UHFFFAOYSA-N","target":"PDE4A; PDE4B; PDE4C; PDE4D","MOA":"Phosphodiesterase inhibitor; Adenosine receptor antagonist","is_touchstone":0,"pubchem_cid":"3182","chembl_id":"CHEMBL1752","molregno":581819,"PubChem_ID":3182,"DrugBank_ID":"DB00651","pref_name":"DYPHYLLINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1951,"oral":1,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Bronchodilator","withdrawn_flag":0,"mechanism_of_action":"Phosphodiesterase 3A inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dyphylline","mergeMOA":"Phosphodiesterase inhibitor; Adenosine receptor antagonist; Phosphodiesterase 3A inhibitor","t_gn_sym":"ADORA1; ADORA2A; PDE4A; PDE4B; PDE4C; PDE4D; PDE7A; PDE7B","mergeTargets":"PDE4A; PDE4B; PDE4C; PDE4D; ADORA1; ADORA2A; PDE7A; PDE7B","Ntar":8,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); DARPP-32 events; Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Opioid Signalling; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-K35007173","pert_iname":"enprofylline","canonical_smiles":"CCCn1c2nc[nH]c2c(=O)[nH]c1=O","inchi_key":"SIQPXVQCUCHWDI-UHFFFAOYSA-N","target":"ADORA2B; PDE4A","MOA":"Phosphodiesterase inhibitor","NameAliasMer":"enprofylline","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3; PDE4A; PDE4B","mergeTargets":"ADORA2B; PDE4A; ADORA1; ADORA2A; ADORA3; PDE4B","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); DARPP-32 events; Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Opioid Signalling; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-K64755930","pert_iname":"etazolate","canonical_smiles":"CCOC(=O)c1cnc2n(CC)ncc2c1NN=C(C)C","inchi_key":"OPQRBXUBWHDHPQ-UHFFFAOYSA-N","target":"PDE4A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"3277","chembl_id":"CHEMBL356388","molregno":252174,"PubChem_ID":3277,"pref_name":"ETAZOLATE","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"indication_class":"Antipsychotic","withdrawn_flag":0,"mechanism_of_action":"GABA receptor beta-3 subunit positive allosteric modulator","action_type":"POSITIVE ALLOSTERIC MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"etazolate","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor; GABA receptor beta-3 subunit positive allosteric modulator","t_gn_sym":"GABRB3; PDE4A","mergeTargets":"PDE4A; GABRB3","Ntar":2,"isLAD":false,"Target_pathway":"DARPP-32 events; G alpha (i) signalling events; G alpha (s) signalling events; GABA receptor activation; GPCR downstream signalling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K28687144","pert_iname":"fosfosal","canonical_smiles":"OC(=O)c1ccccc1OP(O)(O)=O","inchi_key":"FFKUDWZICMJVPA-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Phosphodiesterase inhibitor","is_touchstone":0,"pubchem_cid":"3418","chembl_id":"CHEMBL287275","molregno":31652,"PubChem_ID":3418,"pref_name":"FOSFOSAL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-fos-; -sal; fos-","usan_stem_definition":"phosphoro-derivatives; anti-inflammatory agents (salicylic acid derivatives); phosphoro-derivatives","withdrawn_flag":0,"NameAliasMer":"fosfosal","mergeMOA":"Phosphodiesterase inhibitor","mergeTargets":"PTGS1; PTGS2","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Phase I - Functionalization of compounds; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K16444452","pert_iname":"ibudilast","canonical_smiles":"CC(C)C(=O)c1c(nn2ccccc12)C(C)C","inchi_key":"ZJVFLBOZORBYFE-UHFFFAOYSA-N","target":"PDE10A; MIF; PDE3A; PDE4A; PDE4B; PDE4C; PDE4D; TLR4","MOA":"Phosphodiesterase inhibitor; Leukotriene receptor antagonist","is_touchstone":1,"pubchem_cid":"3671","chembl_id":"CHEMBL19449","molregno":23745,"PubChem_ID":3671,"DrugBank_ID":"DB05266","pref_name":"IBUDILAST","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-ast; -dil-","usan_stem_definition":"antiasthmatics/antiallergics (not acting primarily as antihistamines); vasodilators (undefined group)","withdrawn_flag":0,"mechanism_of_action":"Phosphodiesterase 10A inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Also active against PDE11.","NameAliasMer":"ibudilast","MOAclue":"Leukotriene receptor antagonist; Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor; Leukotriene receptor antagonist; Phosphodiesterase 10A inhibitor","t_gn_sym":"CYSLTR1; IL1B; IL6; MIF; PDE10A; PDE11A; PDE3A; PDE4A; PDE4B; PDE4C; PDE4D; PDE5A; TLR4","mergeTargets":"PDE10A; MIF; PDE3A; PDE4A; PDE4B; PDE4C; PDE4D; TLR4; CYSLTR1; IL1B; IL6; PDE11A; PDE5A","Ntar":13,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antigen processing-Cross presentation; Apoptosis; C-type lectin receptors (CLRs); CD163 mediating an anti-inflammatory response; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cell recruitment (pro-inflammatory response); Cell surface interactions at the vascular wall; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; DARPP-32 events; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; ER-Phagosome pathway; Eicosanoid ligand-binding receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Hemostasis; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRAK4 deficiency (TLR2/4); Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; LTC4-CYSLTR mediated IL4 production; Leishmania infection; Leishmania parasite growth and survival; Leukotriene receptors; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism of proteins; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neutrophil degranulation; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; Platelet homeostasis; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; Pyroptosis; RAF-independent MAPK1/3 activation; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RNA Polymerase II Transcription; Regulated Necrosis; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; SARS-CoV Infections; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; cGMP effects"}
{"pert_id":"BRD-K74195153","pert_iname":"irsogladine","canonical_smiles":"Nc1nc(N)nc(n1)-c1cc(Cl)ccc1Cl","inchi_key":"ATCGGEJZONJOCL-UHFFFAOYSA-N","target":"PDE4A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"5282435","chembl_id":"CHEMBL1712923","molregno":1093654,"PubChem_ID":5282435,"pref_name":"IRSOGLADINE MALEATE","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"irsogladine","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE4A","mergeTargets":"PDE4A","Ntar":1,"isLAD":false,"Target_pathway":"DARPP-32 events; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Opioid Signalling; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K67080878","pert_iname":"milrinone","canonical_smiles":"Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N","inchi_key":"PZRHRDRVRGEVNW-UHFFFAOYSA-N","target":"PDE3A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"4197","chembl_id":"CHEMBL189","molregno":380567,"PubChem_ID":4197,"DrugBank_ID":"DB00235","pref_name":"MILRINONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1987,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1983,"availability_type":1,"usan_stem":"-rinone","usan_stem_definition":"cardiotonics (amrinone type)","indication_class":"Cardiotonic","withdrawn_flag":0,"NameAliasMer":"milrinone","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE2A; PDE3A; PDE3B; PDE5A; TTR","mergeTargets":"PDE3A; PDE2A; PDE3B; PDE5A; TTR","Ntar":5,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Disease; Diseases associated with visual transduction; Diseases of the neuronal system; Extracellular matrix organization; G alpha (s) signalling events; GPCR downstream signalling; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of proteins; Metabolism of vitamins and cofactors; Neutrophil degranulation; Nitric oxide stimulates guanylate cyclase; Non-integrin membrane-ECM interactions; PDE3B signalling; PI3K Cascade; PKB-mediated events; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Retinoid cycle disease events; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); The canonical retinoid cycle in rods (twilight vision); Visual phototransduction; cGMP effects"}
{"pert_id":"BRD-K82967685","pert_iname":"mirodenafil","canonical_smiles":"CCCOc1ccc(cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1)S(=O)(=O)N1CCN(CCO)CC1","inchi_key":"MIJFNYMSCFYZNY-UHFFFAOYSA-N","target":"PDE5A","MOA":"Phosphodiesterase inhibitor","NameAliasMer":"mirodenafil","mergeMOA":"Phosphodiesterase inhibitor","mergeTargets":"PDE5A","Ntar":1,"isLAD":false,"Target_pathway":"Hemostasis; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; cGMP effects"}
{"pert_id":"BRD-K90524085","pert_iname":"MY-5445","canonical_smiles":"Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1","inchi_key":"CEHQLKSLMFIHBF-UHFFFAOYSA-N","target":"PDE5A","MOA":"Phosphodiesterase inhibitor; Platelet aggregation inhibitor","is_touchstone":1,"pubchem_cid":"1348","chembl_id":"CHEMBL332898","molregno":196620,"PubChem_ID":1348,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MY-5445","MOAclue":"Phosphodiesterase inhibitor; Platelet aggregation inhibitor","mergeMOA":"Phosphodiesterase inhibitor; Platelet aggregation inhibitor","t_gn_sym":"PDE5A","mergeTargets":"PDE5A","Ntar":1,"isLAD":false,"Target_pathway":"Hemostasis; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; cGMP effects"}
{"pert_id":"BRD-K20745393","pert_iname":"olprinone","canonical_smiles":"Cc1[nH]c(=O)c(cc1-c1ccc2nccn2c1)C#N","inchi_key":"JPAWFIIYTJQOKW-UHFFFAOYSA-N","target":"PDE3A","MOA":"Phosphodiesterase inhibitor","NameAliasMer":"olprinone","mergeMOA":"Phosphodiesterase inhibitor","mergeTargets":"PDE3A","Ntar":1,"isLAD":false,"Target_pathway":"G alpha (s) signalling events; GPCR downstream signalling; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K15567136","pert_iname":"papaverine","canonical_smiles":"COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC","inchi_key":"XQYZDYMELSJDRZ-UHFFFAOYSA-N","target":"PDE10A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"6084","NameAliasMer":"papaverine","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE10A; PDE4B; PDE5A","mergeTargets":"PDE10A; PDE4B; PDE5A","Ntar":3,"isLAD":false,"Target_pathway":"DARPP-32 events; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Hemostasis; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; cGMP effects"}
{"pert_id":"BRD-K57569181","pert_iname":"pentoxifylline","canonical_smiles":"CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O","inchi_key":"BYPFEZZEUUWMEJ-UHFFFAOYSA-N","target":"ADORA2A; PDE4A; PDE4B; TNF; PDE5A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"4740","chembl_id":"CHEMBL628","molregno":27029,"PubChem_ID":4740,"DrugBank_ID":"DB00806","pref_name":"PENTOXIFYLLINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1984,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"usan_stem":"-fylline","usan_stem_definition":"theophylline derivatives","indication_class":"Vasodilator","withdrawn_flag":0,"mechanism_of_action":"3',5'-cyclic phosphodiesterase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"pentoxifylline","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor; 3',5'-cyclic phosphodiesterase inhibitor","t_gn_sym":"ACHE; ADORA1; ADORA2A; ADRA2B; CHIA; F3; ICAM1; IFNG; IL10; IL6; ITGAM; LTA; MPO; NT5E; PDE4A; PDE4B; PDE5A; TNF","mergeTargets":"ADORA2A; PDE4A; PDE4B; TNF; PDE5A; ACHE; ADORA1; ADRA2B; CHIA; F3; ICAM1; IFNG; IL10; IL6; ITGAM; LTA; MPO; NT5E","Ntar":18,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adaptive Immune System; Adenosine P1 receptors; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; CD163 mediating an anti-inflammatory response; Cell recruitment (pro-inflammatory response); Cell surface interactions at the vascular wall; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DARPP-32 events; Death Receptor Signalling; Developmental Biology; Digestion; Digestion and absorption; Digestion of dietary carbohydrate; Disease; Events associated with phagocytolytic activity of PMN cells; Extracellular matrix organization; Extrinsic Pathway of Fibrin Clot Formation; FCGR3A-mediated IL10 synthesis; Formation of Fibrin Clot (Clotting Cascade); G alpha (i) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infectious disease; Innate Immune System; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Leishmania infection; Leishmania parasite growth and survival; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism; Metabolism of lipids; Metabolism of nucleotides; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; NGF-independant TRKA activation; NGF-stimulated transcription; Neuronal System; Neurotransmitter clearance; Neutrophil degranulation; Nicotinate metabolism; Nitric oxide stimulates guanylate cyclase; Nuclear Events (kinase and transcription factor activation); Nucleobase catabolism; Nucleotide-like (purinergic) receptors; Opioid Signalling; Peptide hormone metabolism; Phospholipid metabolism; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Post-translational protein modification; Post-translational protein phosphorylation; Purine catabolism; Purinergic signaling in leishmaniasis infection; Pyrimidine catabolism; RAF-independent MAPK1/3 activation; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs); Regulation of IFNG signaling; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TNFR1 signaling; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TNFs bind their physiological receptors; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX1; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; cGMP effects"}
{"pert_id":"BRD-K31519811","pert_iname":"PF-02545920","canonical_smiles":"Cn1cc(c(n1)-c1ccc(OCc2ccc3ccccc3n2)cc1)-c1ccncc1","inchi_key":"AZEXWHKOMMASPA-UHFFFAOYSA-N","target":"PDE10A","MOA":"Phosphodiesterase inhibitor","NameAliasMer":"PF-02545920","mergeMOA":"Phosphodiesterase inhibitor","mergeTargets":"PDE10A","Ntar":1,"isLAD":false,"Target_pathway":"G alpha (s) signalling events; GPCR downstream signalling; Hemostasis; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; Signal Transduction; Signaling by GPCR; cGMP effects"}
{"pert_id":"BRD-K50031829","pert_iname":"PF-04447943","canonical_smiles":"C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1","inchi_key":"IWXUVYOOUMLUTQ-CZUORRHYSA-N","target":"PDE9A","MOA":"Phosphodiesterase inhibitor","NameAliasMer":"PF-04447943","mergeMOA":"Phosphodiesterase inhibitor","mergeTargets":"PDE9A","Ntar":1,"isLAD":false,"Target_pathway":"Hemostasis; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; cGMP effects"}
{"pert_id":"BRD-K47642186","pert_iname":"piclamilast","canonical_smiles":"COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(Cl)cncc1Cl","inchi_key":"RRRUXBQSQLKHEL-UHFFFAOYSA-N","target":"PDE4A; PDE4B; PDE4C; PDE4D","MOA":"Phosphodiesterase inhibitor","NameAliasMer":"piclamilast","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE4A; PDE4B; PDE4C; PDE4D","mergeTargets":"PDE4A; PDE4B; PDE4C; PDE4D","Ntar":4,"isLAD":false,"Target_pathway":"DARPP-32 events; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Opioid Signalling; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K59273480","pert_iname":"propentofylline","canonical_smiles":"CCCn1cnc2n(C)c(=O)n(CCCCC(C)=O)c(=O)c12","inchi_key":"RBQOQRRFDPXAGN-UHFFFAOYSA-N","target":"PDE1A","MOA":"Phosphodiesterase inhibitor; Adenosine reuptake inhibitor","is_touchstone":1,"pubchem_cid":"4938","chembl_id":"CHEMBL1079905","molregno":611752,"PubChem_ID":4938,"DrugBank_ID":"DB06479","pref_name":"PROPENTOFYLLINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-fylline","usan_stem_definition":"theophylline derivatives","withdrawn_flag":0,"NameAliasMer":"propentofylline","MOAclue":"Adenosine reuptake inhibitor; Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor; Adenosine reuptake inhibitor","t_gn_sym":"ACHE; NGF; PDE4A; TNF","mergeTargets":"PDE1A; ACHE; NGF; PDE4A; TNF","Ntar":5,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activation of TRKA receptors; Axonal growth stimulation; Ca-dependent events; CaM pathway; Calmodulin induced events; Cam-PDE 1 activation; Cell death signalling via NRAGE, NRIF and NADE; Ceramide signalling; Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Death Receptor Signalling; Developmental Biology; Expression and Processing of Neurotrophins; Frs2-mediated activation; G alpha (i) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; Glycerophospholipid biosynthesis; Hemostasis; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Metabolism; Metabolism of lipids; Metabolism of proteins; NADE modulates death signalling; NF-kB is activated and signals survival; NFG and proNGF binds to p75NTR; NGF processing; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Neuronal System; Neurotransmitter clearance; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; PI3K/AKT activation; PLC beta mediated events; PLC-gamma1 signalling; Peptide hormone metabolism; Phospholipid metabolism; Platelet homeostasis; Prolonged ERK activation events; Regulation of TNFR1 signaling; Retrograde neurotrophin signalling; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRKA activation by NGF; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; cGMP effects; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1; p75NTR recruits signalling complexes; p75NTR regulates axonogenesis; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A07207424","pert_iname":"Ro-20-1724","canonical_smiles":"CCCCOc1cc(CC2CNC(=O)N2)ccc1OC","inchi_key":"PDMUULPVBYQBBK-UHFFFAOYSA-N","target":"PDE4A; PDE4B; PDE4D","MOA":"Phosphodiesterase inhibitor","NameAliasMer":"Ro-20-1724","mergeMOA":"Phosphodiesterase inhibitor","mergeTargets":"PDE4A; PDE4B; PDE4D","Ntar":3,"isLAD":false,"Target_pathway":"DARPP-32 events; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Opioid Signalling; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K03194791","pert_iname":"roflumilast","canonical_smiles":"FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl","inchi_key":"MNDBXUUTURYVHR-UHFFFAOYSA-N","target":"PDE4A; PDE4B; PDE4C; PDE4D","MOA":"Phosphodiesterase inhibitor","NameAliasMer":"roflumilast","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE4A; PDE4B; PDE4C; PDE4D","mergeTargets":"PDE4A; PDE4B; PDE4C; PDE4D","Ntar":4,"isLAD":false,"Target_pathway":"DARPP-32 events; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Opioid Signalling; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A34255068","pert_iname":"rolipram","canonical_smiles":"COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1","inchi_key":"HJORMJIFDVBMOB-UHFFFAOYSA-N","target":"PDE4A; PDE4B; PDE4C; PDE4D","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"5092","chembl_id":"CHEMBL63","molregno":4872,"PubChem_ID":5092,"DrugBank_ID":"DB01954","pref_name":"ROLIPRAM","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1980,"indication_class":"Tranquilizer","withdrawn_flag":0,"NameAliasMer":"rolipram","MOAclue":"Phosphodiesterase inhibitor; Interleukin receptor antagonist","mergeMOA":"Phosphodiesterase inhibitor; Interleukin receptor antagonist","t_gn_sym":"PDE4A; PDE4B; PDE4C; PDE4D; PDE5A","mergeTargets":"PDE4A; PDE4B; PDE4C; PDE4D; PDE5A","Ntar":5,"isLAD":false,"Target_pathway":"DARPP-32 events; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Hemostasis; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; cGMP effects"}
{"pert_id":"BRD-A62071884","pert_iname":"siguazodan","canonical_smiles":"CNC(NC#N)=N/c1ccc(cc1)C1=NNC(=O)CC1C","inchi_key":"NUHPODZZKHQQET-UHFFFAOYSA-N","target":"PDE3A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"72124","chembl_id":"CHEMBL1256712","molregno":705704,"PubChem_ID":72124,"pref_name":"SIGUAZODAN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-dan","usan_stem_definition":"positive inotropic agents (pimobendan type)","withdrawn_flag":0,"NameAliasMer":"siguazodan","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE3A","mergeTargets":"PDE3A","Ntar":1,"isLAD":false,"Target_pathway":"G alpha (s) signalling events; GPCR downstream signalling; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A91992993","pert_iname":"siguazodan","canonical_smiles":"CNC(=Nc1ccc(cc1)C2=NNC(=O)CC2C)NC#N","inchi_key":"NUHPODZZKHQQET-UHFFFAOYSA-N","target":"PDE3A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"72124","chembl_id":"CHEMBL1256712","molregno":705704,"PubChem_ID":72124,"pref_name":"SIGUAZODAN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-dan","usan_stem_definition":"positive inotropic agents (pimobendan type)","withdrawn_flag":0,"NameAliasMer":"siguazodan","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE3A","mergeTargets":"PDE3A","Ntar":1,"isLAD":false,"Target_pathway":"G alpha (s) signalling events; GPCR downstream signalling; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K50128260","pert_iname":"sildenafil","canonical_smiles":"CCCc1nn(C)c2c1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1","inchi_key":"BNRNXUUZRGQAQC-UHFFFAOYSA-N","target":"PDE5A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"5212","NameAliasMer":"sildenafil","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"C1S; PDE11A; PDE5A; PDE6C; PDE6G; PDE6H; SLCO1B1; SLCO1B3","mergeTargets":"PDE5A; C1S; PDE11A; PDE6C; PDE6G; PDE6H; SLCO1B1; SLCO1B3","Ntar":8,"isLAD":false,"Target_pathway":"Activation of the phototransduction cascade; Beta-catenin independent WNT signaling; Bile acid and bile salt metabolism; Ca2+ pathway; Classical antibody-mediated complement activation; Complement cascade; Creation of C4 and C2 activators; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Disease; Disorders of transmembrane transporters; G alpha (s) signalling events; GPCR downstream signalling; Heme degradation; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Initial triggering of complement; Innate Immune System; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroids; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Recycling of bile acids and salts; Regulation of Complement cascade; SLC transporter disorders; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by WNT; The phototransduction cascade; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Visual phototransduction; cGMP effects"}
{"pert_id":"BRD-K79759585","pert_iname":"sildenafil","canonical_smiles":"CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1","inchi_key":"BNRNXUUZRGQAQC-UHFFFAOYSA-N","target":"PDE5A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"5212","NameAliasMer":"sildenafil","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"C1S; PDE11A; PDE5A; PDE6C; PDE6G; PDE6H; SLCO1B1; SLCO1B3","mergeTargets":"PDE5A; C1S; PDE11A; PDE6C; PDE6G; PDE6H; SLCO1B1; SLCO1B3","Ntar":8,"isLAD":false,"Target_pathway":"Activation of the phototransduction cascade; Beta-catenin independent WNT signaling; Bile acid and bile salt metabolism; Ca2+ pathway; Classical antibody-mediated complement activation; Complement cascade; Creation of C4 and C2 activators; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Disease; Disorders of transmembrane transporters; G alpha (s) signalling events; GPCR downstream signalling; Heme degradation; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Initial triggering of complement; Innate Immune System; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroids; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Recycling of bile acids and salts; Regulation of Complement cascade; SLC transporter disorders; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by WNT; The phototransduction cascade; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Visual phototransduction; cGMP effects"}
{"pert_id":"BRD-K63516691","pert_iname":"T-0156","canonical_smiles":"COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1","inchi_key":"JEMJAABFSYOLAP-UHFFFAOYSA-N","target":"PDE5A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"5368","chembl_id":"CHEMBL1190161","molregno":664111,"PubChem_ID":5368,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"T-0156","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE5A","mergeTargets":"PDE5A","Ntar":1,"isLAD":false,"Target_pathway":"Hemostasis; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; cGMP effects"}
{"pert_id":"BRD-K93645900","pert_iname":"tadalafil","canonical_smiles":"CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3OCOc3c2)C1=O","inchi_key":"WOXKDUGGOYFFRN-IIBYNOLFSA-N","target":"PDE11A; PDE5A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"110635","chembl_id":"CHEMBL779","molregno":44920,"PubChem_ID":110635,"DrugBank_ID":"DB00820","pref_name":"TADALAFIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2003,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2001,"availability_type":1,"usan_stem":"-afil","usan_stem_definition":"PDE5 inhibitors","withdrawn_flag":0,"mechanism_of_action":"Phosphodiesterase 5A inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Selective","NameAliasMer":"tadalafil","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor; Phosphodiesterase 5A inhibitor","t_gn_sym":"PDE11A; PDE5A","mergeTargets":"PDE11A; PDE5A","Ntar":2,"isLAD":false,"Target_pathway":"G alpha (s) signalling events; GPCR downstream signalling; Hemostasis; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; cGMP effects"}
{"pert_id":"BRD-K13926615","pert_iname":"vardenafil","canonical_smiles":"CCCc1nc(C)c2n1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1","inchi_key":"SECKRCOLJRRGGV-UHFFFAOYSA-N","target":"PDE5A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"23581791","NameAliasMer":"vardenafil","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"CYP2C8; CYP3A5; PDE5A; PDE6G; PDE6H","mergeTargets":"PDE5A; CYP2C8; CYP3A5; PDE6G; PDE6H","Ntar":5,"isLAD":false,"Target_pathway":"Activation of the phototransduction cascade; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Beta-catenin independent WNT signaling; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Ca2+ pathway; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Hemostasis; Inactivation, recovery and regulation of the phototransduction cascade; Metabolism; Metabolism of lipids; Nitric oxide stimulates guanylate cyclase; Phase I - Functionalization of compounds; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Sensory Perception; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by WNT; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); The phototransduction cascade; Visual phototransduction; Xenobiotics; cGMP effects"}
{"pert_id":"BRD-K12932420","pert_iname":"YM-976","canonical_smiles":"CCc1ccc2c(nc(=O)n(CC)c2n1)-c1cccc(Cl)c1","inchi_key":"MNHXYNNKDDXKNP-UHFFFAOYSA-N","target":"PDE4A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"6604918","chembl_id":"CHEMBL1358525","molregno":782409,"PubChem_ID":6604918,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"YM-976","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE4A; PDE4B; PDE4C; PDE4D; TNF","mergeTargets":"PDE4A; PDE4B; PDE4C; PDE4D; TNF","Ntar":5,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; DARPP-32 events; Death Receptor Signalling; Developmental Biology; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Opioid Signalling; Regulation of TNFR1 signaling; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K16542329","pert_iname":"zaprinast","canonical_smiles":"CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1","inchi_key":"REZGGXNDEMKIQB-UHFFFAOYSA-N","target":"PDE5A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"5722","NameAliasMer":"zaprinast","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"GPR35; PDE1A; PDE4D; PDE5A; PDE9A","mergeTargets":"PDE5A; GPR35; PDE1A; PDE4D; PDE9A","Ntar":5,"isLAD":false,"Target_pathway":"Ca-dependent events; CaM pathway; Calmodulin induced events; Cam-PDE 1 activation; Class A/1 (Rhodopsin-like receptors); DAG and IP3 signaling; DARPP-32 events; G alpha (i) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Intracellular signaling by second messengers; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; PLC beta mediated events; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; cGMP effects"}
{"pert_id":"BRD-K12516989","pert_iname":"zaprinast","canonical_smiles":"CCCOc1ccccc1c2nc3nn[nH]c3c(=O)[nH]2","inchi_key":"KFMVHONQQFRNNH-UHFFFAOYSA-N","target":"PDE5A","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"5722","NameAliasMer":"zaprinast","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"GPR35; PDE1A; PDE4D; PDE5A; PDE9A","mergeTargets":"PDE5A; GPR35; PDE1A; PDE4D; PDE9A","Ntar":5,"isLAD":false,"Target_pathway":"Ca-dependent events; CaM pathway; Calmodulin induced events; Cam-PDE 1 activation; Class A/1 (Rhodopsin-like receptors); DAG and IP3 signaling; DARPP-32 events; G alpha (i) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Intracellular signaling by second messengers; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; PLC beta mediated events; Platelet homeostasis; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; cGMP effects"}
{"pert_id":"BRD-K37561857","pert_iname":"zardaverine","canonical_smiles":"COc1cc(ccc1OC(F)F)-c1ccc(=O)[nH]n1","inchi_key":"HJMQDJPMQIHLPB-UHFFFAOYSA-N","target":"PDE4D","MOA":"Phosphodiesterase inhibitor","is_touchstone":1,"pubchem_cid":"5723","chembl_id":"CHEMBL313842","molregno":135248,"PubChem_ID":5723,"DrugBank_ID":"DB02918","pref_name":"ZARDAVERINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-verine","usan_stem_definition":"spasmolytic agents (papaverine type)","withdrawn_flag":0,"NameAliasMer":"zardaverine","MOAclue":"Phosphodiesterase inhibitor","mergeMOA":"Phosphodiesterase inhibitor","t_gn_sym":"PDE3A; PDE4A; PDE4B; PDE4C; PDE4D","mergeTargets":"PDE4D; PDE3A; PDE4A; PDE4B; PDE4C","Ntar":5,"isLAD":false,"Target_pathway":"DARPP-32 events; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; Opioid Signalling; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-M89827113","pert_iname":"levcromakalim","canonical_smiles":"CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N1CCCC1=O)C#N.CC1(C)Oc2ccc(cc2[C@@H]([C@H]1O)N1CCCC1=O)C#N","inchi_key":"BVMDRSUIADWFLV-PNSAJKJISA-N","target":"KCNJ8","MOA":"Potassium channel activator","is_touchstone":1,"pubchem_cid":"93504","chembl_id":"CHEMBL100","molregno":12356,"PubChem_ID":93504,"pref_name":"LEVCROMAKALIM","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1993,"usan_stem":"-kalim","usan_stem_definition":"potassium channel agonists","indication_class":"Anti-Asthmatic; Antihypertensive","withdrawn_flag":0,"NameAliasMer":"levcromakalim","MOAclue":"Potassium channel activator","mergeMOA":"Potassium channel activator","t_gn_sym":"ABCC9; KCNJ5; KCNJ8","mergeTargets":"KCNJ8; ABCC9; KCNJ5","Ntar":3,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Cardiac conduction; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Ion homeostasis; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K95609758","pert_iname":"BMS-191011","canonical_smiles":"Oc1ccc(Cl)cc1Cn1nc(oc1=O)-c1ccc(cc1)C(F)(F)F","inchi_key":"QKOWACXSXTXRKA-UHFFFAOYSA-N","target":"KCNMA1","MOA":"Potassium channel activator","is_touchstone":1,"pubchem_cid":"10474339","chembl_id":"CHEMBL45349","molregno":69973,"PubChem_ID":10474339,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BMS-191011","MOAclue":"Potassium channel activator","mergeMOA":"Potassium channel activator","t_gn_sym":"KCNMA1","mergeTargets":"KCNMA1","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine inhibits contraction of outer hair cells; Ca2+ activated K+ channels; Hemostasis; Neuronal System; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; Potassium Channels; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; cGMP effects"}
{"pert_id":"BRD-A76093993","pert_iname":"cromakalim","canonical_smiles":"CC1(C)Oc2ccc(C#N)cc2C(C1O)N3CCCC3=O","inchi_key":"TVZCRIROJQEVOT-UHFFFAOYSA-N","target":"KCNJ8","MOA":"Potassium channel activator","is_touchstone":1,"pubchem_cid":"71191","chembl_id":"CHEMBL11684","molregno":9026,"PubChem_ID":71191,"pref_name":"(-)-CROMAKALIM","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cromakalim","MOAclue":"Potassium channel activator","mergeMOA":"Potassium channel activator","t_gn_sym":"ABCC9; KCNJ5; KCNJ8","mergeTargets":"KCNJ8; ABCC9; KCNJ5","Ntar":3,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Cardiac conduction; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Ion homeostasis; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K73109821","pert_iname":"diazoxide","canonical_smiles":"CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1","inchi_key":"GDLBFKVLRPITMI-UHFFFAOYSA-N","target":"KCNJ11","MOA":"Potassium channel activator","is_touchstone":1,"pubchem_cid":"3019","chembl_id":"CHEMBL181","molregno":364859,"PubChem_ID":3019,"DrugBank_ID":"DB01119","pref_name":"DIAZOXIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1973,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"indication_class":"Antihypertensive","withdrawn_flag":0,"mechanism_of_action":"Potassium channel, inwardly rectifying, subfamily J, member 11 opener","action_type":"OPENER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"diazoxide","MOAclue":"Potassium channel activator","mergeMOA":"Potassium channel activator; Potassium channel, inwardly rectifying, subfamily J, member 11 opener","t_gn_sym":"ABCC8; ATP1A1; CA1; KCNJ11; KCNMA1; SLC12A3","mergeTargets":"KCNJ11; ABCC8; ATP1A1; CA1; KCNMA1; SLC12A3","Ntar":6,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Acetylcholine inhibits contraction of outer hair cells; Ca2+ activated K+ channels; Cardiac conduction; Cation-coupled Chloride cotransporters; Cytokine Signaling in Immune system; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Defective SLC12A3 causes Gitelman syndrome (GS); Disease; Disorders of transmembrane transporters; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Hemostasis; Immune System; Infectious disease; Integration of energy metabolism; Interleukin-12 family signaling; Interleukin-12 signaling; Inwardly rectifying K+ channels; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Metabolism; Muscle contraction; Neuronal System; Nitric oxide stimulates guanylate cyclase; O2/CO2 exchange in erythrocytes; Platelet homeostasis; Potassium Channels; Potential therapeutics for SARS; Regulation of insulin secretion; Reversible hydration of carbon dioxide; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Signaling by Interleukins; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; cGMP effects"}
{"pert_id":"BRD-K24526313","pert_iname":"levcromakalim","canonical_smiles":"CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N1CCCC1=O)C#N","inchi_key":"TVZCRIROJQEVOT-CABCVRRESA-N","target":"KCNJ8","MOA":"Potassium channel activator","is_touchstone":1,"pubchem_cid":"93504","chembl_id":"CHEMBL100","molregno":12356,"PubChem_ID":93504,"pref_name":"LEVCROMAKALIM","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1993,"usan_stem":"-kalim","usan_stem_definition":"potassium channel agonists","indication_class":"Anti-Asthmatic; Antihypertensive","withdrawn_flag":0,"NameAliasMer":"levcromakalim","MOAclue":"Potassium channel activator","mergeMOA":"Potassium channel activator","t_gn_sym":"ABCC9; KCNJ5; KCNJ8","mergeTargets":"KCNJ8; ABCC9; KCNJ5","Ntar":3,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Cardiac conduction; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Ion homeostasis; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K52721684","pert_iname":"PCO-400","canonical_smiles":"CC1(C)Oc2ccc(cc2[C@@H](OC2=CC(=O)CC2)[C@@H]1O)C#N","inchi_key":"WJBHHTPFTVKZCV-CVEARBPZSA-N","target":"KCNJ8","MOA":"Potassium channel activator","is_touchstone":1,"pubchem_cid":"129348","chembl_id":"CHEMBL61723","molregno":95321,"PubChem_ID":129348,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PCO-400","MOAclue":"Potassium channel activator","mergeMOA":"Potassium channel activator","t_gn_sym":"ABCC9; KCNJ8","mergeTargets":"KCNJ8; ABCC9","Ntar":2,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Cardiac conduction; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; Inwardly rectifying K+ channels; Ion homeostasis; Muscle contraction; Neuronal System; Potassium Channels; Transport of small molecules"}
{"pert_id":"BRD-K89917372","pert_iname":"retigabine","canonical_smiles":"CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N","inchi_key":"PCOBBVZJEWWZFR-UHFFFAOYSA-N","target":"KCNQ2; KCNQ3; KCNQ5; KCNQ4","MOA":"Potassium channel activator","NameAliasMer":"retigabine","mergeMOA":"Potassium channel activator","t_gn_sym":"KCNQ2; KCNQ3; KCNQ4; KCNQ5","mergeTargets":"KCNQ2; KCNQ3; KCNQ5; KCNQ4","Ntar":4,"isLAD":false,"Target_pathway":"Axon guidance; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Nervous system development; Neuronal System; Potassium Channels; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Voltage gated Potassium channels"}
{"pert_id":"BRD-K45117373","pert_iname":"Y-26763","canonical_smiles":"CC(=O)N(O)[C@H]1[C@H](O)C(C)(C)Oc2ccc(cc12)C#N","inchi_key":"IWTCFIIOUXJOOV-OLZOCXBDSA-N","target":"KCNJ8","MOA":"Potassium channel activator","is_touchstone":1,"pubchem_cid":"121878","chembl_id":"CHEMBL1402866","molregno":826750,"PubChem_ID":121878,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Y-26763","MOAclue":"Potassium channel activator","mergeMOA":"Potassium channel activator","t_gn_sym":"ABCC9; KCNJ8","mergeTargets":"KCNJ8; ABCC9","Ntar":2,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Cardiac conduction; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; Inwardly rectifying K+ channels; Ion homeostasis; Muscle contraction; Neuronal System; Potassium Channels; Transport of small molecules"}
{"pert_id":"BRD-K42679050","pert_iname":"Y-27152","canonical_smiles":"CC(=O)N(OCc1ccccc1)[C@H]1[C@H](O)C(C)(C)Oc2ccc(cc12)C#N","inchi_key":"RHFUXPCCELGMFC-UXHICEINSA-N","target":"KCNJ8","MOA":"Potassium channel activator","is_touchstone":1,"pubchem_cid":"6918184","chembl_id":"CHEMBL1476996","molregno":900880,"PubChem_ID":6918184,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Y-27152","MOAclue":"Potassium channel activator","mergeMOA":"Potassium channel activator","t_gn_sym":"ABCC9; KCNJ8","mergeTargets":"KCNJ8; ABCC9","Ntar":2,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Cardiac conduction; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; Inwardly rectifying K+ channels; Ion homeostasis; Muscle contraction; Neuronal System; Potassium Channels; Transport of small molecules"}
{"pert_id":"BRD-K73691377","pert_iname":"alprostadil","canonical_smiles":"CCCCC[C@H](O)C=C[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(O)=O","inchi_key":"GMVPRGQOIOIIMI-AIJKCLAYSA-N","target":"PTGER1; PTGER2","MOA":"Prostanoid receptor agonist","is_touchstone":1,"pubchem_cid":"5280723","chembl_id":"CHEMBL495","molregno":8130,"PubChem_ID":5280723,"DrugBank_ID":"DB00770","pref_name":"ALPROSTADIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":0,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1977,"availability_type":1,"usan_stem":"-dil; -prost-","usan_stem_definition":"vasodilators (undefined group); prostaglandins","indication_class":"Vasodilator","withdrawn_flag":0,"mechanism_of_action":"Prostanoid EP1 receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"alprostadil","mergeMOA":"Prostanoid receptor agonist; Prostanoid EP1 receptor agonist","t_gn_sym":"PTGDR2; PTGER1; PTGER2","mergeTargets":"PTGER1; PTGER2; PTGDR2","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Prostanoid ligand receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K52459643","pert_iname":"alprostadil","canonical_smiles":"CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O","inchi_key":"GMVPRGQOIOIIMI-DWKJAMRDSA-N","target":"PTGER1; PTGER2","MOA":"Prostanoid receptor agonist","is_touchstone":1,"pubchem_cid":"5280723","chembl_id":"CHEMBL495","molregno":8130,"PubChem_ID":5280723,"DrugBank_ID":"DB00770","pref_name":"ALPROSTADIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":0,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1977,"availability_type":1,"usan_stem":"-dil; -prost-","usan_stem_definition":"vasodilators (undefined group); prostaglandins","indication_class":"Vasodilator","withdrawn_flag":0,"mechanism_of_action":"Prostanoid EP1 receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"alprostadil","mergeMOA":"Prostanoid receptor agonist; Prostanoid EP1 receptor agonist","t_gn_sym":"PTGDR2; PTGER1; PTGER2","mergeTargets":"PTGER1; PTGER2; PTGDR2","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Prostanoid ligand receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A45153512","pert_iname":"bimatoprost","canonical_smiles":"CCNC(=O)CCCC=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1C=CC(O)CCc1ccccc1","inchi_key":"AQOKCDNYWBIDND-GCYMYIANSA-N","target":"PTGFR","MOA":"Prostanoid receptor agonist","is_touchstone":1,"pubchem_cid":"46780805","NameAliasMer":"bimatoprost","MOAclue":"Prostanoid receptor agonist","mergeMOA":"Prostanoid receptor agonist","t_gn_sym":"AKR1C3; PTGER1; PTGER3; PTGFR; PTGIR","mergeTargets":"PTGFR; AKR1C3; PTGER1; PTGER3; PTGIR","Ntar":5,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Bile acid and bile salt metabolism; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; Fatty acid metabolism; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of steroids; Metabolism of vitamins and cofactors; Platelet homeostasis; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; RA biosynthesis pathway; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Visual phototransduction"}
{"pert_id":"BRD-A87848830","pert_iname":"bimatoprost","canonical_smiles":"CCNC(=O)CCCC=C/CC1C(O)CC(O)[C@@H]1C=CC(O)CCc1ccccc1","inchi_key":"AQOKCDNYWBIDND-NFTGKOCPSA-N","target":"PTGFR","MOA":"Prostanoid receptor agonist","is_touchstone":1,"pubchem_cid":"46780805","NameAliasMer":"bimatoprost","MOAclue":"Prostanoid receptor agonist","mergeMOA":"Prostanoid receptor agonist","t_gn_sym":"AKR1C3; PTGER1; PTGER3; PTGFR; PTGIR","mergeTargets":"PTGFR; AKR1C3; PTGER1; PTGER3; PTGIR","Ntar":5,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Bile acid and bile salt metabolism; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; Fatty acid metabolism; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of steroids; Metabolism of vitamins and cofactors; Platelet homeostasis; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; RA biosynthesis pathway; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Visual phototransduction"}
{"pert_id":"BRD-K26521938","pert_iname":"dinoprostone","canonical_smiles":"CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=C/CCCC(O)=O","inchi_key":"XEYBRNLFEZDVAW-ARSRFYASSA-N","target":"PTGER1; PTGER2; PTGER3; PTGER4","MOA":"Prostanoid receptor agonist","is_touchstone":1,"pubchem_cid":"5280360","chembl_id":"CHEMBL548","molregno":14125,"PubChem_ID":5280360,"DrugBank_ID":"DB00917","pref_name":"DINOPROSTONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1977,"oral":0,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1971,"availability_type":1,"usan_stem":"-prost-","usan_stem_definition":"prostaglandins","indication_class":"Oxytocic; Prostaglandin","withdrawn_flag":0,"mechanism_of_action":"Prostaglandin E2 receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dinoprostone","MOAclue":"Prostanoid receptor agonist","mergeMOA":"Prostanoid receptor agonist; Prostaglandin E2 receptor agonist","t_gn_sym":"CATSPER1; CATSPER2; CATSPER3; CATSPER4; PTGDR; PTGDR2; PTGER1; PTGER2; PTGER3; PTGER4; PTGFR; TBXA2R","mergeTargets":"PTGER1; PTGER2; PTGER3; PTGER4; CATSPER1; CATSPER2; CATSPER3; CATSPER4; PTGDR; PTGDR2; PTGFR; TBXA2R","Ntar":12,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; Fertilization; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Platelet activation, signaling and aggregation; Prostanoid ligand receptors; Reproduction; Signal Transduction; Signal amplification; Signaling by GPCR; Sperm Motility And Taxes; Thromboxane signalling through TP receptor"}
{"pert_id":"BRD-K57391913","pert_iname":"iloprost","canonical_smiles":"CC(C)N(CCCCOCC(O)=O)c1cnc(-c2ccccc2)c(n1)-c1ccccc1","inchi_key":"OJQMKCBWYCWFPU-UHFFFAOYSA-N","target":"PTGER1; PTGER2; PTGIR","MOA":"Prostanoid receptor agonist; Platelet aggregation inhibitor","is_touchstone":1,"pubchem_cid":"5311181","chembl_id":"CHEMBL494","molregno":7494,"PubChem_ID":5311181,"DrugBank_ID":"DB01088","pref_name":"ILOPROST","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2004,"oral":0,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":2004,"availability_type":1,"usan_stem":"-prost","usan_stem_definition":"prostaglandins","withdrawn_flag":0,"mechanism_of_action":"Prostanoid IP receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"iloprost","MOAclue":"Platelet aggregation inhibitor; Prostanoid receptor agonist","mergeMOA":"Prostanoid receptor agonist; Platelet aggregation inhibitor; Prostanoid IP receptor agonist","t_gn_sym":"ADCY10; EDN1; GNAS; PDE4A; PDE4B; PDE4C; PDE4D; PF4; PLAT; PPBP; PTGDR; PTGDR2; PTGER1; PTGER2; PTGER3; PTGER4; PTGFR; PTGIR; TBXA2R","mergeTargets":"PTGER1; PTGER2; PTGIR; ADCY10; EDN1; GNAS; PDE4A; PDE4B; PDE4C; PDE4D; PF4; PLAT; PPBP; PTGDR; PTGDR2; PTGER3; PTGER4; PTGFR; TBXA2R","Ntar":19,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Cell surface interactions at the vascular wall; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Class B/2 (Secretin family receptors); Common Pathway of Fibrin Clot Formation; DARPP-32 events; Disease; Dissolution of Fibrin Clot; Eicosanoid ligand-binding receptors; Formation of Fibrin Clot (Clotting Cascade); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucagon-type ligand receptors; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Neutrophil degranulation; Opioid Signalling; PKA activation in glucagon signalling; Peptide ligand-binding receptors; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signal amplification; Signaling by GPCR; Signaling by Hedgehog; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases; Thromboxane signalling through TP receptor; Transcriptional regulation by RUNX1; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-A45664787","pert_iname":"iloprost","canonical_smiles":"CC#CCC(C)[C@H](O)C=C[C@H]1[C@H](O)C[C@@H]2CC(C[C@H]12)=C/CCCC(O)=O","inchi_key":"HIFJCPQKFCZDDL-ACWOEMLNSA-N","target":"PTGER1; PTGER2; PTGIR","MOA":"Prostanoid receptor agonist; Platelet aggregation inhibitor","is_touchstone":1,"pubchem_cid":"5311181","chembl_id":"CHEMBL494","molregno":7494,"PubChem_ID":5311181,"DrugBank_ID":"DB01088","pref_name":"ILOPROST","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2004,"oral":0,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":2004,"availability_type":1,"usan_stem":"-prost","usan_stem_definition":"prostaglandins","withdrawn_flag":0,"mechanism_of_action":"Prostanoid IP receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"iloprost","MOAclue":"Platelet aggregation inhibitor; Prostanoid receptor agonist","mergeMOA":"Prostanoid receptor agonist; Platelet aggregation inhibitor; Prostanoid IP receptor agonist","t_gn_sym":"ADCY10; EDN1; GNAS; PDE4A; PDE4B; PDE4C; PDE4D; PF4; PLAT; PPBP; PTGDR; PTGDR2; PTGER1; PTGER2; PTGER3; PTGER4; PTGFR; PTGIR; TBXA2R","mergeTargets":"PTGER1; PTGER2; PTGIR; ADCY10; EDN1; GNAS; PDE4A; PDE4B; PDE4C; PDE4D; PF4; PLAT; PPBP; PTGDR; PTGDR2; PTGER3; PTGER4; PTGFR; TBXA2R","Ntar":19,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Cell surface interactions at the vascular wall; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Class B/2 (Secretin family receptors); Common Pathway of Fibrin Clot Formation; DARPP-32 events; Disease; Dissolution of Fibrin Clot; Eicosanoid ligand-binding receptors; Formation of Fibrin Clot (Clotting Cascade); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucagon-type ligand receptors; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Neutrophil degranulation; Opioid Signalling; PKA activation in glucagon signalling; Peptide ligand-binding receptors; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signal amplification; Signaling by GPCR; Signaling by Hedgehog; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases; Thromboxane signalling through TP receptor; Transcriptional regulation by RUNX1; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-K10961822","pert_iname":"latanoprost","canonical_smiles":"CC(C)OC(=O)CCCC=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1","inchi_key":"GGXICVAJURFBLW-CEYXHVGTSA-N","target":"PTGFR","MOA":"Prostanoid receptor agonist","is_touchstone":1,"pubchem_cid":"5311221","chembl_id":"CHEMBL1051","molregno":132003,"PubChem_ID":5311221,"DrugBank_ID":"DB00654","pref_name":"LATANOPROST","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":0,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1996,"availability_type":1,"usan_stem":"-prost","usan_stem_definition":"prostaglandins","indication_class":"Antiglaucoma Agent","withdrawn_flag":0,"mechanism_of_action":"Prostanoid FP receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"latanoprost","MOAclue":"Prostanoid receptor agonist","mergeMOA":"Prostanoid receptor agonist; Prostanoid FP receptor agonist","t_gn_sym":"PTGFR; TYR","mergeTargets":"PTGFR; TYR","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Eicosanoid ligand-binding receptors; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Melanin biosynthesis; Metabolism; Metabolism of amino acids and derivatives; Prostanoid ligand receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A50310035","pert_iname":"misoprostol","canonical_smiles":"CCCCC(C)(O)CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC","inchi_key":"OJLOPKGSLYJEMD-LNQMSSPSSA-N","target":"PTGER2; PTGER3; PTGER4","MOA":"Prostanoid receptor agonist","is_touchstone":0,"pubchem_cid":"5282381","chembl_id":"CHEMBL606","molregno":22391,"PubChem_ID":5282381,"DrugBank_ID":"DB00929","pref_name":"MISOPROSTOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1988,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1981,"availability_type":1,"usan_stem":"-prost-","usan_stem_definition":"prostaglandins","indication_class":"Anti-Ulcerative","withdrawn_flag":0,"mechanism_of_action":"Prostanoid EP3 receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"misoprostol","mergeMOA":"Prostanoid receptor agonist; Prostanoid EP3 receptor agonist","t_gn_sym":"PTGER2; PTGER3; PTGER4; PTGIR","mergeTargets":"PTGER2; PTGER3; PTGER4; PTGIR","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Platelet homeostasis; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K19706299","pert_iname":"MRE-269","canonical_smiles":"CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@@H]2Cc3c(C[C@H]12)cccc3OCC(O)=O","inchi_key":"PAJMKGZZBBTTOY-ZFORQUDYSA-N","target":"PTGIR","MOA":"Prostanoid receptor agonist; Platelet aggregation inhibitor","is_touchstone":0,"pubchem_cid":"6918140","chembl_id":"CHEMBL1237119","molregno":699470,"PubChem_ID":6918140,"DrugBank_ID":"DB00374","pref_name":"TREPROSTINIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2002,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":2002,"availability_type":1,"usan_stem":"-prost-","usan_stem_definition":"prostaglandins","withdrawn_flag":0,"mechanism_of_action":"Prostanoid IP receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"MRE-269","mergeMOA":"Prostanoid receptor agonist; Platelet aggregation inhibitor; Prostanoid IP receptor agonist","mergeTargets":"PTGIR","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Platelet homeostasis; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K23976833","pert_iname":"travoprost","canonical_smiles":"CC(C)OC(=O)CCCC=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1C=C[C@@H](O)COc1cccc(c1)C(F)(F)F","inchi_key":"MKPLKVHSHYCHOC-AHTXBMBWSA-N","target":"PTGFR","MOA":"Prostanoid receptor agonist","NameAliasMer":"travoprost","mergeMOA":"Prostanoid receptor agonist","t_gn_sym":"PTGFR","mergeTargets":"PTGFR","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Eicosanoid ligand-binding receptors; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Prostanoid ligand receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A72351335","pert_iname":"misoprostol","canonical_smiles":"CCCCC(C)(O)CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC","inchi_key":"OJLOPKGSLYJEMD-URPKTTJQSA-N","target":"PTGER2; PTGER3; PTGER4","MOA":"Prostanoid receptor agonist","is_touchstone":0,"pubchem_cid":"5282381","chembl_id":"CHEMBL606","molregno":22391,"PubChem_ID":5282381,"DrugBank_ID":"DB00929","pref_name":"MISOPROSTOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1988,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1981,"availability_type":1,"usan_stem":"-prost-","usan_stem_definition":"prostaglandins","indication_class":"Anti-Ulcerative","withdrawn_flag":0,"mechanism_of_action":"Prostanoid EP3 receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"misoprostol","mergeMOA":"Prostanoid receptor agonist; Prostanoid EP3 receptor agonist","t_gn_sym":"PTGER2; PTGER3; PTGER4; PTGIR","mergeTargets":"PTGER2; PTGER3; PTGER4; PTGIR","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Platelet homeostasis; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K45724504","pert_iname":"anguidine","canonical_smiles":"CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]11CO1","inchi_key":"AUGQEEXBDZWUJY-ZLJUKNTDSA-N","target":"SLC5A1","MOA":"Protein synthesis inhibitor","NameAliasMer":"anguidine","mergeMOA":"Protein synthesis inhibitor","mergeTargets":"SLC5A1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular hexose transport; Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM); Digestion and absorption; Disease; Disorders of transmembrane transporters; Intestinal absorption; Intestinal hexose absorption; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of small molecules"}
{"pert_id":"BRD-K36055864","pert_iname":"cycloheximide","canonical_smiles":"C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC1CC(=O)NC(=O)C1","inchi_key":"YPHMISFOHDHNIV-FSZOTQKASA-N","target":"RPL3","MOA":"Protein synthesis inhibitor","is_touchstone":1,"pubchem_cid":"6197","chembl_id":"CHEMBL123292","molregno":198677,"PubChem_ID":6197,"pref_name":"CYCLOHEXIMIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"indication_class":"Antipsoriatic","withdrawn_flag":0,"mechanism_of_action":"80S Ribosome inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cycloheximide","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor; 80S Ribosome inhibitor","t_gn_sym":"GSK3B; RPL3","mergeTargets":"RPL3; GSK3B","Ntar":2,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin phosphorylation cascade; CRMPs in Sema3A signaling; Cap-dependent Translation Initiation; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Epigenetic regulation of gene expression; Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; Formation of a pool of free 40S subunits; GLI3 is processed to GLI3R by the proteasome; GTP hydrolysis and joining of the 60S ribosomal subunit; Gene expression (Transcription); Generic Transcription Pathway; Hedgehog 'off' state; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Intracellular signaling by second messengers; L13a-mediated translational silencing of Ceruloplasmin expression; Major pathway of rRNA processing in the nucleolus and cytosol; Maturation of nucleoprotein; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of proteins; Nervous system development; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Peptide chain elongation; Positive epigenetic regulation of rRNA expression; RNA Polymerase II Transcription; Regulation of HSF1-mediated heat shock response; Regulation of RUNX2 expression and activity; Regulation of expression of SLITs and ROBOs; Response of EIF2AK4 (GCN2) to amino acid deficiency; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SRP-dependent cotranslational protein targeting to membrane; Selenoamino acid metabolism; Selenocysteine synthesis; Semaphorin interactions; Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by ROBO receptors; Signaling by WNT; Signaling by WNT in cancer; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; Transcriptional regulation by RUNX2; Translation; Translation of Structural Proteins; Truncations of AMER1 destabilize the destruction complex; Ubiquitin-dependent degradation of Cyclin D; Viral mRNA Translation; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-A62184259","pert_iname":"cycloheximide","canonical_smiles":"CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2","inchi_key":"YPHMISFOHDHNIV-UHFFFAOYSA-N","target":"RPL3","MOA":"Protein synthesis inhibitor","is_touchstone":1,"pubchem_cid":"6197","chembl_id":"CHEMBL123292","molregno":198677,"PubChem_ID":6197,"pref_name":"CYCLOHEXIMIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"indication_class":"Antipsoriatic","withdrawn_flag":0,"mechanism_of_action":"80S Ribosome inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cycloheximide","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor; 80S Ribosome inhibitor","t_gn_sym":"GSK3B; RPL3","mergeTargets":"RPL3; GSK3B","Ntar":2,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin phosphorylation cascade; CRMPs in Sema3A signaling; Cap-dependent Translation Initiation; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Epigenetic regulation of gene expression; Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; Formation of a pool of free 40S subunits; GLI3 is processed to GLI3R by the proteasome; GTP hydrolysis and joining of the 60S ribosomal subunit; Gene expression (Transcription); Generic Transcription Pathway; Hedgehog 'off' state; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Intracellular signaling by second messengers; L13a-mediated translational silencing of Ceruloplasmin expression; Major pathway of rRNA processing in the nucleolus and cytosol; Maturation of nucleoprotein; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of proteins; Nervous system development; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Peptide chain elongation; Positive epigenetic regulation of rRNA expression; RNA Polymerase II Transcription; Regulation of HSF1-mediated heat shock response; Regulation of RUNX2 expression and activity; Regulation of expression of SLITs and ROBOs; Response of EIF2AK4 (GCN2) to amino acid deficiency; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SRP-dependent cotranslational protein targeting to membrane; Selenoamino acid metabolism; Selenocysteine synthesis; Semaphorin interactions; Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by ROBO receptors; Signaling by WNT; Signaling by WNT in cancer; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; Transcriptional regulation by RUNX2; Translation; Translation of Structural Proteins; Truncations of AMER1 destabilize the destruction complex; Ubiquitin-dependent degradation of Cyclin D; Viral mRNA Translation; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-A82329351","pert_iname":"cycloheximide","canonical_smiles":"CCOC(=O)CN1C(=O)CC(C[C@@H](O)C2C[C@@H](C)C[C@H](C)C2=O)CC1=O","inchi_key":"KWCVNASRVVSXHH-LYUYJPIDSA-N","target":"RPL3","MOA":"Protein synthesis inhibitor","is_touchstone":1,"pubchem_cid":"6197","chembl_id":"CHEMBL123292","molregno":198677,"PubChem_ID":6197,"pref_name":"CYCLOHEXIMIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"indication_class":"Antipsoriatic","withdrawn_flag":0,"mechanism_of_action":"80S Ribosome inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cycloheximide","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor; 80S Ribosome inhibitor","t_gn_sym":"GSK3B; RPL3","mergeTargets":"RPL3; GSK3B","Ntar":2,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin phosphorylation cascade; CRMPs in Sema3A signaling; Cap-dependent Translation Initiation; Cell Cycle; Cell Cycle, Mitotic; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by AKT1 E17K in Cancer; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Epigenetic regulation of gene expression; Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; Formation of a pool of free 40S subunits; GLI3 is processed to GLI3R by the proteasome; GTP hydrolysis and joining of the 60S ribosomal subunit; Gene expression (Transcription); Generic Transcription Pathway; Hedgehog 'off' state; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Intracellular signaling by second messengers; L13a-mediated translational silencing of Ceruloplasmin expression; Major pathway of rRNA processing in the nucleolus and cytosol; Maturation of nucleoprotein; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of proteins; Nervous system development; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Peptide chain elongation; Positive epigenetic regulation of rRNA expression; RNA Polymerase II Transcription; Regulation of HSF1-mediated heat shock response; Regulation of RUNX2 expression and activity; Regulation of expression of SLITs and ROBOs; Response of EIF2AK4 (GCN2) to amino acid deficiency; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SRP-dependent cotranslational protein targeting to membrane; Selenoamino acid metabolism; Selenocysteine synthesis; Semaphorin interactions; Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by ROBO receptors; Signaling by WNT; Signaling by WNT in cancer; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; Transcriptional regulation by RUNX2; Translation; Translation of Structural Proteins; Truncations of AMER1 destabilize the destruction complex; Ubiquitin-dependent degradation of Cyclin D; Viral mRNA Translation; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-K03067624","pert_iname":"emetine","canonical_smiles":"CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc12","inchi_key":"AUVVAXYIELKVAI-CKBKHPSWSA-N","target":"RPS2","MOA":"Protein synthesis inhibitor","is_touchstone":1,"pubchem_cid":"10219","chembl_id":"CHEMBL50588","molregno":77129,"PubChem_ID":10219,"DrugBank_ID":"DB13393","pref_name":"EMETINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"indication_class":"Anti-Amebic","withdrawn_flag":0,"NameAliasMer":"emetine","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","t_gn_sym":"MRPS7; RPS11; RPS12; RPS13; RPS14; RPS15; RPS15A; RPS16; RPS19; RPS2; RPS20; RPS21; RPS23; RPS24; RPS25; RPS27; RPS27L; RPS28; RPS29; RPS3; RPS3A; RPS5; RPS6; RPS7; RPS8; RPSA; RPSAP58; RSRC1","mergeTargets":"RPS2; MRPS7; RPS11; RPS12; RPS13; RPS14; RPS15; RPS15A; RPS16; RPS19; RPS20; RPS21; RPS23; RPS24; RPS25; RPS27; RPS27L; RPS28; RPS29; RPS3; RPS3A; RPS5; RPS6; RPS7; RPS8; RPSA; RPSAP58; RSRC1","Ntar":28,"isLAD":false,"Target_pathway":"Activation of the mRNA upon binding of the cap-binding complex and eIFs, and subsequent binding to 43S; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Axon guidance; Cap-dependent Translation Initiation; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; EML4 and NUDC in mitotic spindle formation; Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; Formation of a pool of free 40S subunits; Formation of the ternary complex, and subsequently, the 43S complex; GTP hydrolysis and joining of the 60S ribosomal subunit; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; L13a-mediated translational silencing of Ceruloplasmin expression; M Phase; MTOR signalling; Major pathway of rRNA processing in the nucleolus and cytosol; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of proteins; Mitochondrial translation; Mitochondrial translation elongation; Mitochondrial translation initiation; Mitochondrial translation termination; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Nervous system development; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); Nuclear events stimulated by ALK signaling in cancer; Peptide chain elongation; Post-translational protein modification; Protein methylation; RHO GTPase Effectors; RHO GTPases Activate Formins; RMTs methylate histone arginines; Regulation of expression of SLITs and ROBOs; Resolution of Sister Chromatid Cohesion; Response of EIF2AK4 (GCN2) to amino acid deficiency; Ribosomal scanning and start codon recognition; SRP-dependent cotranslational protein targeting to membrane; Selenoamino acid metabolism; Selenocysteine synthesis; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by ROBO receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Translation; Translation initiation complex formation; Viral mRNA Translation; mTORC1-mediated signalling; rRNA modification in the nucleus and cytosol; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-A25687296","pert_iname":"emetine","canonical_smiles":"CC[C@H]1CN2CCc3cc(OC)c(OC)cc3C2C[C@@H]1CC1NCCc2cc(OC)c(OC)cc12","inchi_key":"AUVVAXYIELKVAI-VXNUJMKFSA-N","target":"RPS2","MOA":"Protein synthesis inhibitor","is_touchstone":1,"pubchem_cid":"10219","chembl_id":"CHEMBL50588","molregno":77129,"PubChem_ID":10219,"DrugBank_ID":"DB13393","pref_name":"EMETINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"indication_class":"Anti-Amebic","withdrawn_flag":0,"NameAliasMer":"emetine","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","t_gn_sym":"MRPS7; RPS11; RPS12; RPS13; RPS14; RPS15; RPS15A; RPS16; RPS19; RPS2; RPS20; RPS21; RPS23; RPS24; RPS25; RPS27; RPS27L; RPS28; RPS29; RPS3; RPS3A; RPS5; RPS6; RPS7; RPS8; RPSA; RPSAP58; RSRC1","mergeTargets":"RPS2; MRPS7; RPS11; RPS12; RPS13; RPS14; RPS15; RPS15A; RPS16; RPS19; RPS20; RPS21; RPS23; RPS24; RPS25; RPS27; RPS27L; RPS28; RPS29; RPS3; RPS3A; RPS5; RPS6; RPS7; RPS8; RPSA; RPSAP58; RSRC1","Ntar":28,"isLAD":false,"Target_pathway":"Activation of the mRNA upon binding of the cap-binding complex and eIFs, and subsequent binding to 43S; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Axon guidance; Cap-dependent Translation Initiation; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; EML4 and NUDC in mitotic spindle formation; Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; Formation of a pool of free 40S subunits; Formation of the ternary complex, and subsequently, the 43S complex; GTP hydrolysis and joining of the 60S ribosomal subunit; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; L13a-mediated translational silencing of Ceruloplasmin expression; M Phase; MTOR signalling; Major pathway of rRNA processing in the nucleolus and cytosol; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of proteins; Mitochondrial translation; Mitochondrial translation elongation; Mitochondrial translation initiation; Mitochondrial translation termination; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Nervous system development; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); Nuclear events stimulated by ALK signaling in cancer; Peptide chain elongation; Post-translational protein modification; Protein methylation; RHO GTPase Effectors; RHO GTPases Activate Formins; RMTs methylate histone arginines; Regulation of expression of SLITs and ROBOs; Resolution of Sister Chromatid Cohesion; Response of EIF2AK4 (GCN2) to amino acid deficiency; Ribosomal scanning and start codon recognition; SRP-dependent cotranslational protein targeting to membrane; Selenoamino acid metabolism; Selenocysteine synthesis; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by ROBO receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Translation; Translation initiation complex formation; Viral mRNA Translation; mTORC1-mediated signalling; rRNA modification in the nucleus and cytosol; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-K01976263","pert_iname":"emetine","canonical_smiles":"N[C@@H](CCl)C(=O)O","inchi_key":"ASBJGPTTYPEMLP-REOHCLBHSA-N","target":"RPS2","MOA":"Protein synthesis inhibitor","is_touchstone":1,"pubchem_cid":"10219","chembl_id":"CHEMBL50588","molregno":77129,"PubChem_ID":10219,"DrugBank_ID":"DB13393","pref_name":"EMETINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"indication_class":"Anti-Amebic","withdrawn_flag":0,"NameAliasMer":"emetine","MOAclue":"Protein synthesis inhibitor","mergeMOA":"Protein synthesis inhibitor","t_gn_sym":"MRPS7; RPS11; RPS12; RPS13; RPS14; RPS15; RPS15A; RPS16; RPS19; RPS2; RPS20; RPS21; RPS23; RPS24; RPS25; RPS27; RPS27L; RPS28; RPS29; RPS3; RPS3A; RPS5; RPS6; RPS7; RPS8; RPSA; RPSAP58; RSRC1","mergeTargets":"RPS2; MRPS7; RPS11; RPS12; RPS13; RPS14; RPS15; RPS15A; RPS16; RPS19; RPS20; RPS21; RPS23; RPS24; RPS25; RPS27; RPS27L; RPS28; RPS29; RPS3; RPS3A; RPS5; RPS6; RPS7; RPS8; RPSA; RPSAP58; RSRC1","Ntar":28,"isLAD":false,"Target_pathway":"Activation of the mRNA upon binding of the cap-binding complex and eIFs, and subsequent binding to 43S; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Axon guidance; Cap-dependent Translation Initiation; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; EML4 and NUDC in mitotic spindle formation; Eukaryotic Translation Elongation; Eukaryotic Translation Initiation; Eukaryotic Translation Termination; Formation of a pool of free 40S subunits; Formation of the ternary complex, and subsequently, the 43S complex; GTP hydrolysis and joining of the 60S ribosomal subunit; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; L13a-mediated translational silencing of Ceruloplasmin expression; M Phase; MTOR signalling; Major pathway of rRNA processing in the nucleolus and cytosol; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of proteins; Mitochondrial translation; Mitochondrial translation elongation; Mitochondrial translation initiation; Mitochondrial translation termination; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Nervous system development; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense Mediated Decay (NMD) independent of the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); Nuclear events stimulated by ALK signaling in cancer; Peptide chain elongation; Post-translational protein modification; Protein methylation; RHO GTPase Effectors; RHO GTPases Activate Formins; RMTs methylate histone arginines; Regulation of expression of SLITs and ROBOs; Resolution of Sister Chromatid Cohesion; Response of EIF2AK4 (GCN2) to amino acid deficiency; Ribosomal scanning and start codon recognition; SRP-dependent cotranslational protein targeting to membrane; Selenoamino acid metabolism; Selenocysteine synthesis; Separation of Sister Chromatids; Signal Transduction; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by ROBO receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Translation; Translation initiation complex formation; Viral mRNA Translation; mTORC1-mediated signalling; rRNA modification in the nucleus and cytosol; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-K49076555","pert_iname":"etretinate","canonical_smiles":"CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C","inchi_key":"HQMNCQVAMBCHCO-DJRRULDNSA-N","target":"RARA; RXRG","MOA":"Protein synthesis inhibitor","is_touchstone":0,"pubchem_cid":"5282375","chembl_id":"CHEMBL464","molregno":4193,"PubChem_ID":5282375,"pref_name":"ETRETINATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1986,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1979,"availability_type":-2,"usan_stem":"-retin-","usan_stem_definition":"retinol derivatives","indication_class":"Antipsoriatic","withdrawn_flag":1,"mechanism_of_action":"Retinoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Precise mechanism uncertain. RARG/RXRA are predominant forms in skin","NameAliasMer":"etretinate","mergeMOA":"Protein synthesis inhibitor; Retinoid receptor agonist","t_gn_sym":"CRABP1; FLG; KRT16; RARA; RARB; RARG; RXRA; RXRB; RXRG","mergeTargets":"RARA; RXRG; CRABP1; FLG; KRT16; RARB; RARG; RXRA; RXRB","Ntar":9,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; Endogenous sterols; Fatty acid metabolism; Formation of the cornified envelope; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Keratinization; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RA biosynthesis pathway; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K36248164","pert_iname":"etretinate","canonical_smiles":"CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C","inchi_key":"HQMNCQVAMBCHCO-UHFFFAOYSA-N","target":"RARA; RXRG","MOA":"Protein synthesis inhibitor","is_touchstone":0,"pubchem_cid":"5282375","chembl_id":"CHEMBL464","molregno":4193,"PubChem_ID":5282375,"pref_name":"ETRETINATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1986,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1979,"availability_type":-2,"usan_stem":"-retin-","usan_stem_definition":"retinol derivatives","indication_class":"Antipsoriatic","withdrawn_flag":1,"mechanism_of_action":"Retinoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Precise mechanism uncertain. RARG/RXRA are predominant forms in skin","NameAliasMer":"etretinate","mergeMOA":"Protein synthesis inhibitor; Retinoid receptor agonist","t_gn_sym":"CRABP1; FLG; KRT16; RARA; RARB; RARG; RXRA; RXRB; RXRG","mergeTargets":"RARA; RXRG; CRABP1; FLG; KRT16; RARB; RARG; RXRA; RXRB","Ntar":9,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Biological oxidations; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; Endogenous sterols; Fatty acid metabolism; Formation of the cornified envelope; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Keratinization; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; NR1H2 & NR1H3 regulate gene expression linked to gluconeogenesis; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 & NR1H3 regulate gene expression linked to triglyceride lipolysis in adipose; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 & NR1H3 regulate gene expression to limit cholesterol uptake; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RA biosynthesis pathway; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K28912512","pert_iname":"nicotinamide","canonical_smiles":"NC(=O)c1cccnc1","inchi_key":"DFPAKSUCGFBDDF-UHFFFAOYSA-N","target":"PARP1","MOA":"Protein synthesis stimulant","is_touchstone":1,"pubchem_cid":"936","chembl_id":"CHEMBL1140","molregno":175447,"PubChem_ID":936,"DrugBank_ID":"DB02701","pref_name":"NIACINAMIDE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Vitamin (enzyme co-factor)","withdrawn_flag":0,"NameAliasMer":"nicotinamide","MOAclue":"Protein synthesis stimulant","mergeMOA":"Protein synthesis stimulant","t_gn_sym":"AOX1; BST1; CYP2E1; LDHA; PARP1; SIRT5","mergeTargets":"PARP1; AOX1; BST1; CYP2E1; LDHA; SIRT5","Ntar":6,"isLAD":true,"Target_pathway":"Base Excision Repair; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Disease; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; Formation of Incision Complex in GG-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through MMEJ (alt-NHEJ); Homology Directed Repair; Immune System; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial biogenesis; Neutrophil degranulation; Nicotinate metabolism; Nucleotide Excision Repair; Organelle biogenesis and maintenance; POLB-Dependent Long Patch Base Excision Repair; Phase I - Functionalization of compounds; Post-translational modification: synthesis of GPI-anchored proteins; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Vitamins B6 activation to pyridoxal phosphate; Xenobiotics; vRNA Synthesis"}
{"pert_id":"BRD-A81370665","pert_iname":"BI-D1870","canonical_smiles":"CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12","inchi_key":"DTEKTGDVSARYDS-UHFFFAOYSA-N","target":"RPS6KA1; RPS6KA2; RPS6KA3","MOA":"Ribosomal protein inhibitor","NameAliasMer":"BI-D1870","mergeMOA":"Ribosomal protein inhibitor","mergeTargets":"RPS6KA1; RPS6KA2; RPS6KA3","Ntar":3,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Axon guidance; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Developmental Biology; ERK/MAPK targets; G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Immune System; Innate Immune System; Interleukin-17 signaling; L1CAM interactions; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Post NMDA receptor activation events; RSK activation; Recycling pathway of L1; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K15107389","pert_iname":"BRD-K15107389","canonical_smiles":"O=C1c2ccccc2-c3c(NCCc4ccccc4)c(=O)[nH]c5cccc1c35","inchi_key":"XASCINRGTHLHGM-UHFFFAOYSA-N","target":"RPS6KA1; RPS6KA2; RPS6KA3","MOA":"Ribosomal protein inhibitor","is_touchstone":0,"pubchem_cid":"1080352","NameAliasMer":"BRD-K15107389","mergeMOA":"Ribosomal protein inhibitor","mergeTargets":"RPS6KA1; RPS6KA2; RPS6KA3","Ntar":3,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Axon guidance; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Developmental Biology; ERK/MAPK targets; G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Immune System; Innate Immune System; Interleukin-17 signaling; L1CAM interactions; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Post NMDA receptor activation events; RSK activation; Recycling pathway of L1; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K61936403","pert_iname":"AS-1949490","canonical_smiles":"C[C@H](NC(=O)c1sccc1OCc1ccc(Cl)cc1)c1ccccc1","inchi_key":"RFZPGNRLOKVZJY-AWEZNQCLSA-N","target":"INPP5D","MOA":"SHIP2 phosphatase inhibitor","NameAliasMer":"AS-1949490","mergeMOA":"SHIP2 phosphatase inhibitor","mergeTargets":"INPP5D","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Cell surface interactions at the vascular wall; Cytokine Signaling in Immune system; Downstream TCR signaling; Hemostasis; Immune System; Inositol phosphate metabolism; Interleukin receptor SHC signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Metabolism; Metabolism of lipids; PECAM1 interactions; PI Metabolism; Phospholipid metabolism; Signaling by Interleukins; Synthesis of IP3 and IP4 in the cytosol; Synthesis of PIPs at the plasma membrane; TCR signaling"}
{"pert_id":"BRD-K63178091","pert_iname":"telotristat","canonical_smiles":"Cc1ccn(n1)-c1cc(Cl)ccc1[C@@H](Oc1cc(nc(N)n1)-c1ccc(C[C@H](N)C(O)=O)cc1)C(F)(F)F","inchi_key":"NCLGDOBQAWBXRA-PGRDOPGGSA-N","target":"TPH1","MOA":"Serotonin release inhibitor; Serotonin receptor antagonist","NameAliasMer":"telotristat","mergeMOA":"Serotonin release inhibitor; Serotonin receptor antagonist","mergeTargets":"TPH1","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; NGF-stimulated transcription; Nuclear Events (kinase and transcription factor activation); Serotonin and melatonin biosynthesis; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K73397362","pert_iname":"purmorphamine","canonical_smiles":"C1CCC(CC1)n1cnc2c(Nc3ccc(cc3)N3CCOCC3)nc(Oc3cccc4ccccc34)nc12","inchi_key":"FYBHCRQFSFYWPY-UHFFFAOYSA-N","target":"SMO","MOA":"Smoothened receptor agonist","is_touchstone":1,"pubchem_cid":"5284329","chembl_id":"CHEMBL1221984","molregno":688416,"PubChem_ID":5284329,"pref_name":"PURMORPHAMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"purmorphamine","MOAclue":"Smoothened receptor agonist","mergeMOA":"Smoothened receptor agonist","t_gn_sym":"DHH; IHH; PTCH1; SMO","mergeTargets":"SMO; DHH; IHH; PTCH1","Ntar":4,"isLAD":false,"Target_pathway":"Activation of SMO; BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cilium Assembly; Class B/2 (Secretin family receptors); Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; GLI proteins bind promoters of Hh responsive genes to promote transcription; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HHAT G278V doesn't palmitoylate Hh-Np; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hh mutants abrogate ligand secretion; Ligand-receptor interactions; Organelle biogenesis and maintenance; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; Release of Hh-Np from the secreting cell; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transcriptional regulation by RUNX2; Transcriptional regulation of testis differentiation"}
{"pert_id":"BRD-A73427433","pert_iname":"adaprev","canonical_smiles":"OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O","inchi_key":"NBSCHQHZLSJFNQ-GASJEMHNSA-N","target":"M6PR","MOA":"TGF beta receptor inhibitor","NameAliasMer":"adaprev","mergeMOA":"TGF beta receptor inhibitor","mergeTargets":"M6PR","Ntar":1,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Intra-Golgi and retrograde Golgi-to-ER traffic; Lysosome Vesicle Biogenesis; Membrane Trafficking; Retrograde transport at the Trans-Golgi-Network; Vesicle-mediated transport; trans-Golgi Network Vesicle Budding"}
{"pert_id":"BRD-K09132007","pert_iname":"D-4476","canonical_smiles":"NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccccn1)-c1ccc2OCCOc2c1","inchi_key":"DPDZHVCKYBCJHW-UHFFFAOYSA-N","target":"CSNK1A1; TGFB1","MOA":"TGF beta receptor inhibitor","is_touchstone":1,"pubchem_cid":"6419753","chembl_id":"CHEMBL410456","molregno":430613,"PubChem_ID":6419753,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"D-4476","MOAclue":"TGF beta receptor inhibitor","mergeMOA":"TGF beta receptor inhibitor","t_gn_sym":"CSNK1A1; CSNK1D; TGFB1","mergeTargets":"CSNK1A1; TGFB1; CSNK1D","Ntar":3,"isLAD":false,"Target_pathway":"APC truncation mutants have impaired AXIN binding; AURKA Activation by TPX2; AXIN missense mutants destabilize the destruction complex; Activation of SMO; Anchoring of the basal body to the plasma membrane; Asparagine N-linked glycosylation; Beta-catenin phosphorylation cascade; COPII-mediated vesicle transport; Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; Centrosome maturation; Cilium Assembly; Circadian Clock; Cytokine Signaling in Immune system; Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Deubiquitination; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of TGF-beta receptor signaling; ECM proteoglycans; ER to Golgi Anterograde Transport; Elastic fibre formation; Extracellular matrix organization; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; Gene expression (Transcription); Generic Transcription Pathway; Hedgehog 'off' state; Hedgehog 'on' state; Hemostasis; Immune System; Infectious disease; Influenza Infection; Influenza Virus Induced Apoptosis; Interleukin-4 and Interleukin-13 signaling; Loss of Function of SMAD2/3 in Cancer; Loss of Function of TGFBR1 in Cancer; Loss of Function of TGFBR2 in Cancer; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Major pathway of rRNA processing in the nucleolus and cytosol; Membrane Trafficking; Metabolism of RNA; Metabolism of proteins; Mitotic G2-G2/M phases; Mitotic Prometaphase; Molecules associated with elastic fibres; Non-integrin membrane-ECM interactions; Organelle biogenesis and maintenance; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; RNA Polymerase II Transcription; RUNX3 regulates CDKN1A transcription; RUNX3 regulates p14-ARF; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; Regulation of RUNX3 expression and activity; Response to elevated platelet cytosolic Ca2+; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-2 Infection; SMAD2/3 Phosphorylation Motif Mutants in Cancer; Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Interleukins; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; Signaling by WNT; Signaling by WNT in cancer; Syndecan interactions; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 KD Mutants in Cancer; TGFBR1 LBD Mutants in Cancer; TGFBR2 Kinase Domain Mutants in Cancer; TGFBR2 MSI Frameshift Mutants in Cancer; Transcriptional regulation by RUNX3; Transcriptional regulation of white adipocyte differentiation; Transport to the Golgi and subsequent modification; Truncations of AMER1 destabilize the destruction complex; UCH proteinases; Vesicle-mediated transport; rRNA processing; rRNA processing in the nucleus and cytosol"}
{"pert_id":"BRD-K96862998","pert_iname":"pirfenidone","canonical_smiles":"Cc1ccc(=O)n(c1)-c1ccccc1","inchi_key":"ISWRGOKTTBVCFA-UHFFFAOYSA-N","target":"TNF","MOA":"TGF beta receptor inhibitor","is_touchstone":1,"pubchem_cid":"40632","chembl_id":"CHEMBL1256391","molregno":705377,"PubChem_ID":40632,"DrugBank_ID":"DB04951","pref_name":"PIRFENIDONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2011,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":1,"indication_class":"Antipyretic; Analgesic; Anti-Inflammatory","withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"pirfenidone","MOAclue":"TGF beta receptor inhibitor","mergeMOA":"TGF beta receptor inhibitor; Unknown","t_gn_sym":"FURIN; MAPK14; TNF; TNFRSF1A","mergeTargets":"TNF; FURIN; MAPK14; TNFRSF1A","Ntar":4,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Activation of Matrix Metalloproteinases; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Assembly Of The HIV Virion; Assembly of active LPL and LIPC lipase complexes; Axon guidance; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Collagen degradation; Cytokine Signaling in Immune system; DSCAM interactions; Death Receptor Signalling; Degradation of the extracellular matrix; Developmental Biology; Disease; ERK/MAPK targets; Elastic fibre formation; Expression and Processing of Neurotrophins; Extracellular matrix organization; Formation of the cornified envelope; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; HIV Life Cycle; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; KSRP (KHSRP) binds and destabilizes mRNA; Keratinization; Late Phase of HIV Life Cycle; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolism of RNA; Metabolism of proteins; Mitochondrial biogenesis; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NGF processing; NOD1/2 Signaling Pathway; Nervous system development; Netrin-1 signaling; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Potential therapeutics for SARS; Pre-NOTCH Expression and Processing; Pre-NOTCH Processing in Golgi; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of mRNA stability by proteins that bind AU-rich elements; Removal of aminoterminal propeptides from gamma-carboxylated proteins; SARS-CoV Infections; SARS-CoV-2 Infection; Signal Transduction; Signal amplification; Signaling by Interleukins; Signaling by NODAL; Signaling by NOTCH; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signalling to ERKs; Signalling to RAS; Synthesis and processing of ENV and VPU; TGF-beta receptor signaling activates SMADs; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TNFs bind their physiological receptors; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; activated TAK1 mediates p38 MAPK activation; p38MAPK events"}
{"pert_id":"BRD-K80480517","pert_iname":"repsox","canonical_smiles":"Cc1cccc(n1)-c1n[nH]cc1-c1ccc2ncccc2n1","inchi_key":"LBPKYPYHDKKRFS-UHFFFAOYSA-N","target":"TGFBR1","MOA":"TGF beta receptor inhibitor","NameAliasMer":"repsox","mergeMOA":"TGF beta receptor inhibitor","mergeTargets":"TGFBR1","Ntar":1,"isLAD":false,"Target_pathway":"Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of TGF-beta receptor signaling; Loss of Function of SMAD2/3 in Cancer; Loss of Function of TGFBR1 in Cancer; Loss of Function of TGFBR2 in Cancer; Metabolism of proteins; Post-translational protein modification; SMAD2/3 Phosphorylation Motif Mutants in Cancer; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 KD Mutants in Cancer; TGFBR1 LBD Mutants in Cancer; TGFBR2 Kinase Domain Mutants in Cancer; UCH proteinases; Ub-specific processing proteases"}
{"pert_id":"BRD-K67298865","pert_iname":"SB-431542","canonical_smiles":"NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccccn1)-c1ccc2OCOc2c1","inchi_key":"FHYUGAJXYORMHI-UHFFFAOYSA-N","target":"ACVR1C; TGFBR1","MOA":"TGF beta receptor inhibitor","is_touchstone":1,"pubchem_cid":"4521392","chembl_id":"CHEMBL440084","molregno":273,"PubChem_ID":4521392,"pref_name":"SB-431542","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-431542","MOAclue":"TGF beta receptor inhibitor","mergeMOA":"TGF beta receptor inhibitor","t_gn_sym":"ACVR1B; ACVR1C; TGFBR1","mergeTargets":"ACVR1C; TGFBR1; ACVR1B","Ntar":3,"isLAD":false,"Target_pathway":"Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of TGF-beta receptor signaling; Loss of Function of SMAD2/3 in Cancer; Loss of Function of TGFBR1 in Cancer; Loss of Function of TGFBR2 in Cancer; Metabolism of proteins; Post-translational protein modification; Regulation of signaling by NODAL; SMAD2/3 Phosphorylation Motif Mutants in Cancer; Signal Transduction; Signaling by Activin; Signaling by NODAL; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 KD Mutants in Cancer; TGFBR1 LBD Mutants in Cancer; TGFBR2 Kinase Domain Mutants in Cancer; UCH proteinases; Ub-specific processing proteases"}
{"pert_id":"BRD-K37720887","pert_iname":"SB-525334","canonical_smiles":"Cc1cccc(n1)-c1[nH]c(nc1-c1ccc2nccnc2c1)C(C)(C)C","inchi_key":"DKPQHFZUICCZHF-UHFFFAOYSA-N","target":"TGFBR1","MOA":"TGF beta receptor inhibitor","is_touchstone":1,"pubchem_cid":"9967941","chembl_id":"CHEMBL401570","molregno":435646,"PubChem_ID":9967941,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-525334","MOAclue":"TGF beta receptor inhibitor","mergeMOA":"TGF beta receptor inhibitor","t_gn_sym":"TGFBR1","mergeTargets":"TGFBR1","Ntar":1,"isLAD":false,"Target_pathway":"Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of TGF-beta receptor signaling; Loss of Function of SMAD2/3 in Cancer; Loss of Function of TGFBR1 in Cancer; Loss of Function of TGFBR2 in Cancer; Metabolism of proteins; Post-translational protein modification; SMAD2/3 Phosphorylation Motif Mutants in Cancer; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 KD Mutants in Cancer; TGFBR1 LBD Mutants in Cancer; TGFBR2 Kinase Domain Mutants in Cancer; UCH proteinases; Ub-specific processing proteases"}
{"pert_id":"BRD-K24566386","pert_iname":"SD-208","canonical_smiles":"Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1","inchi_key":"BERLXWPRSBJFHO-UHFFFAOYSA-N","target":"TGFBR1","MOA":"TGF beta receptor inhibitor","NameAliasMer":"SD-208","mergeMOA":"TGF beta receptor inhibitor","mergeTargets":"TGFBR1","Ntar":1,"isLAD":false,"Target_pathway":"Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of TGF-beta receptor signaling; Loss of Function of SMAD2/3 in Cancer; Loss of Function of TGFBR1 in Cancer; Loss of Function of TGFBR2 in Cancer; Metabolism of proteins; Post-translational protein modification; SMAD2/3 Phosphorylation Motif Mutants in Cancer; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGF-beta Receptor Complex in Cancer; Signaling by TGFB family members; TGF-beta receptor signaling activates SMADs; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); TGFBR1 KD Mutants in Cancer; TGFBR1 LBD Mutants in Cancer; TGFBR2 Kinase Domain Mutants in Cancer; UCH proteinases; Ub-specific processing proteases"}
{"pert_id":"BRD-K48722258","pert_iname":"dilazep","canonical_smiles":"COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1","inchi_key":"QVZCXCJXTMIDME-UHFFFAOYSA-N","target":"SLC29A1","MOA":"Adenosine reuptake inhibitor","is_touchstone":1,"pubchem_cid":"3074","chembl_id":"CHEMBL126075","molregno":209510,"PubChem_ID":3074,"DrugBank_ID":"DB13715","pref_name":"DILAZEP","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"dilazep","MOAclue":"Adenosine reuptake inhibitor","mergeMOA":"Adenosine reuptake inhibitor","t_gn_sym":"CACNA1C; SLC29A1","mergeTargets":"SLC29A1; CACNA1C","Ntar":2,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Regulation of insulin secretion; SLC-mediated transmembrane transport; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules"}
{"pert_id":"BRD-K91308639","pert_iname":"ARN-509","canonical_smiles":"CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F","inchi_key":"HJBWBFZLDZWPHF-UHFFFAOYSA-N","target":"AR","MOA":"Androgen receptor antagonist","NameAliasMer":"ARN-509","mergeMOA":"Androgen receptor antagonist","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-A29485665","pert_iname":"bicalutamide","canonical_smiles":"CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F","inchi_key":"LKJPYSCBVHEWIU-UHFFFAOYSA-N","target":"AR","MOA":"Androgen receptor antagonist","is_touchstone":1,"pubchem_cid":"2375","chembl_id":"CHEMBL409","molregno":717,"PubChem_ID":2375,"DrugBank_ID":"DB01128","pref_name":"BICALUTAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1995,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1994,"availability_type":1,"usan_stem":"-lutamide","usan_stem_definition":"non-steroid antiandrogens","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"Androgen Receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"bicalutamide","MOAclue":"Androgen receptor antagonist","mergeMOA":"Androgen receptor antagonist; Androgen Receptor antagonist","t_gn_sym":"AR; CYP46A1; KLK3","mergeTargets":"AR; CYP46A1; KLK3","Ntar":3,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Bile acid and bile salt metabolism; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Deubiquitination; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K48923948","pert_iname":"BMS-641988","canonical_smiles":"CCS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F","inchi_key":"HYNANJUKEMCYEQ-HIGHGGLBSA-N","target":"AR","MOA":"Androgen receptor antagonist","is_touchstone":1,"pubchem_cid":"24768935","chembl_id":"CHEMBL3932464","molregno":2141835,"PubChem_ID":24768935,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BMS-641988","MOAclue":"Androgen receptor antagonist","mergeMOA":"Androgen receptor antagonist","t_gn_sym":"AR","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-A51294525","pert_iname":"cyproterone","canonical_smiles":"CC(=O)O[C@@]1(CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)C5CC5[C@]4(C)[C@@H]3CC[C@]12C)C(C)=O","inchi_key":"UWFYSQMTEOIJJG-PYAXFEBGSA-N","target":"AR","MOA":"Androgen receptor antagonist","is_touchstone":1,"pubchem_cid":"5284537","chembl_id":"CHEMBL142130","molregno":234075,"PubChem_ID":5284537,"pref_name":"CYPROTERONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-terone","usan_stem_definition":"antiandrogens","withdrawn_flag":0,"NameAliasMer":"cyproterone","MOAclue":"Androgen receptor antagonist; Progesterone receptor agonist; Testosterone receptor antagonist","mergeMOA":"Androgen receptor antagonist; Progesterone receptor agonist; Testosterone receptor antagonist","t_gn_sym":"ADORA1; AR; ESR1","mergeTargets":"AR; ADORA1; ESR1","Ntar":3,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Adenosine P1 receptors; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Nucleotide-like (purinergic) receptors; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases"}
{"pert_id":"BRD-A39290993","pert_iname":"cyproterone","canonical_smiles":"CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C","inchi_key":"UWFYSQMTEOIJJG-NKGGGRBPSA-N","target":"AR","MOA":"Androgen receptor antagonist","is_touchstone":1,"pubchem_cid":"5284537","chembl_id":"CHEMBL142130","molregno":234075,"PubChem_ID":5284537,"pref_name":"CYPROTERONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-terone","usan_stem_definition":"antiandrogens","withdrawn_flag":0,"NameAliasMer":"cyproterone","MOAclue":"Androgen receptor antagonist; Progesterone receptor agonist; Testosterone receptor antagonist","mergeMOA":"Androgen receptor antagonist; Progesterone receptor agonist; Testosterone receptor antagonist","t_gn_sym":"ADORA1; AR; ESR1","mergeTargets":"AR; ADORA1; ESR1","Ntar":3,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Adenosine P1 receptors; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Nucleotide-like (purinergic) receptors; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases"}
{"pert_id":"BRD-K56851771","pert_iname":"enzalutamide","canonical_smiles":"CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F","inchi_key":"WXCXUHSOUPDCQV-UHFFFAOYSA-N","target":"AR","MOA":"Androgen receptor antagonist","is_touchstone":0,"pubchem_cid":"15951529","chembl_id":"CHEMBL1082407","molregno":630886,"PubChem_ID":15951529,"DrugBank_ID":"DB08899","pref_name":"ENZALUTAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2012,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2012,"availability_type":1,"usan_stem":"-lutamide","usan_stem_definition":"non-steroid antiandrogens","withdrawn_flag":0,"mechanism_of_action":"Androgen Receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"enzalutamide","mergeMOA":"Androgen receptor antagonist; Androgen Receptor antagonist","t_gn_sym":"AR","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K28307902","pert_iname":"flutamide","canonical_smiles":"CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O","inchi_key":"MKXKFYHWDHIYRV-UHFFFAOYSA-N","target":"AR","MOA":"Androgen receptor antagonist","is_touchstone":1,"pubchem_cid":"3397","chembl_id":"CHEMBL806","molregno":52087,"PubChem_ID":3397,"DrugBank_ID":"DB00499","pref_name":"FLUTAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1989,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":1,"usan_stem":"-lutamide","usan_stem_definition":"non-steroid antiandrogens","withdrawn_flag":0,"mechanism_of_action":"Androgen Receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"flutamide","MOAclue":"Androgen receptor antagonist","mergeMOA":"Androgen receptor antagonist; Androgen Receptor antagonist","t_gn_sym":"AHR; AR; NR1I2","mergeTargets":"AR; AHR; NR1I2","Ntar":3,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Aryl hydrocarbon receptor signalling; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Deubiquitination; Endogenous sterols; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PPARA activates gene expression; Phase I - Functionalization of compounds; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases; Xenobiotics"}
{"pert_id":"BRD-K23566484","pert_iname":"nilutamide","canonical_smiles":"CC1(C)NC(=O)N(C1=O)c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O","inchi_key":"XWXYUMMDTVBTOU-UHFFFAOYSA-N","target":"AR","MOA":"Androgen receptor antagonist","is_touchstone":1,"pubchem_cid":"4493","chembl_id":"CHEMBL1274","molregno":249414,"PubChem_ID":4493,"DrugBank_ID":"DB00665","pref_name":"NILUTAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1995,"availability_type":1,"usan_stem":"-lutamide","usan_stem_definition":"non-steroid antiandrogens","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"Androgen Receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"nilutamide","MOAclue":"Androgen receptor antagonist","mergeMOA":"Androgen receptor antagonist; Androgen Receptor antagonist","t_gn_sym":"AR; KLK3","mergeTargets":"AR; KLK3","Ntar":2,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-A56245458","pert_iname":"reichstein","canonical_smiles":"CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO","inchi_key":"WHBHBVVOGNECLV-UHFFFAOYSA-N","target":"AR","MOA":"Androgen receptor antagonist","is_touchstone":1,"pubchem_cid":"227112","chembl_id":"CHEMBL1705958","molregno":1086689,"PubChem_ID":227112,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"reichstein","MOAclue":"Androgen receptor antagonist","mergeMOA":"Androgen receptor antagonist","t_gn_sym":"AR","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K62762455","pert_iname":"RU-58841","canonical_smiles":"CC1(C)N(CCCCO)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F","inchi_key":"ARBYGDBJECGMGA-UHFFFAOYSA-N","target":"AR","MOA":"Androgen receptor antagonist","NameAliasMer":"RU-58841","mergeMOA":"Androgen receptor antagonist","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K45503887","pert_iname":"delivert","canonical_smiles":"CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(O)=O","inchi_key":"CZGUSIXMZVURDU-FCWOTDAASA-N","target":"AGTR1; AGTR2","MOA":"Angiotensin receptor agonist","NameAliasMer":"delivert","mergeMOA":"Angiotensin receptor agonist","mergeTargets":"AGTR1; AGTR2","Ntar":2,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-A66116161","pert_iname":"AM-1241","canonical_smiles":"CN1CCCCC1Cn1cc(C(=O)c2cc(ccc2I)[N+]([O-])=O)c2ccccc12","inchi_key":"ZUHIXXCLLBMBDW-UHFFFAOYSA-N","target":"CNR2","MOA":"Cannabinoid receptor agonist","NameAliasMer":"AM-1241","mergeMOA":"Cannabinoid receptor agonist","mergeTargets":"CNR2","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K78280988","pert_iname":"anandamide","canonical_smiles":"CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)NCCO","inchi_key":"ULQWKETUACYZLI-QNEBEIHSSA-N","target":"CNR1; CNR2; TRPV1","MOA":"Cannabinoid receptor agonist","is_touchstone":0,"pubchem_cid":"5281969","chembl_id":"CHEMBL15848","molregno":16217,"PubChem_ID":5281969,"pref_name":"ANANDAMIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"anandamide","MOAclue":"Cannabinoid receptor agonist","mergeMOA":"Cannabinoid receptor agonist","t_gn_sym":"CACNA1G; CACNA1H; CACNA1I; CNR1; CNR2; FAAH2; GLRA1; GPR119; GPR18; GPR55; KCNA2; KCND3; KCNK3; KCNK9; PLD1; PLD2; PLD3; TRPM8; TRPV1","mergeTargets":"CNR1; CNR2; TRPV1; CACNA1G; CACNA1H; CACNA1I; FAAH2; GLRA1; GPR119; GPR18; GPR55; KCNA2; KCND3; KCNK3; KCNK9; PLD1; PLD2; PLD3; TRPM8","Ntar":19,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Axon guidance; CDC42 GTPase cycle; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Fatty acid metabolism; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Immune System; Incretin synthesis, secretion, and inactivation; Innate Immune System; Ion channel transport; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Peptide hormone metabolism; Phase 1 - inactivation of fast Na+ channels; Phase 4 - resting membrane potential; Phospholipid metabolism; Potassium Channels; RAC1 GTPase cycle; RAC2 GTPase cycle; RHO GTPase cycle; RHOA GTPase cycle; RHOG GTPase cycle; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Stimuli-sensing channels; Synthesis of PA; Synthesis of PG; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP); TRP channels; TWIK-releated acid-sensitive K+ channel (TASK); Tandem pore domain potassium channels; Transmission across Chemical Synapses; Transport of small molecules; Voltage gated Potassium channels"}
{"pert_id":"BRD-K87905482","pert_iname":"anandamide","canonical_smiles":"CCCCC/C=CC/C=CCCCCCCCC(=O)NCCO","inchi_key":"KQXDGUVSAAQARU-HZJYTTRNSA-N","target":"CNR1; CNR2; TRPV1","MOA":"Cannabinoid receptor agonist","is_touchstone":0,"pubchem_cid":"5281969","chembl_id":"CHEMBL15848","molregno":16217,"PubChem_ID":5281969,"pref_name":"ANANDAMIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"anandamide","MOAclue":"Cannabinoid receptor agonist","mergeMOA":"Cannabinoid receptor agonist","t_gn_sym":"CACNA1G; CACNA1H; CACNA1I; CNR1; CNR2; FAAH2; GLRA1; GPR119; GPR18; GPR55; KCNA2; KCND3; KCNK3; KCNK9; PLD1; PLD2; PLD3; TRPM8; TRPV1","mergeTargets":"CNR1; CNR2; TRPV1; CACNA1G; CACNA1H; CACNA1I; FAAH2; GLRA1; GPR119; GPR18; GPR55; KCNA2; KCND3; KCNK3; KCNK9; PLD1; PLD2; PLD3; TRPM8","Ntar":19,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Axon guidance; CDC42 GTPase cycle; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Fatty acid metabolism; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Immune System; Incretin synthesis, secretion, and inactivation; Innate Immune System; Ion channel transport; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Peptide hormone metabolism; Phase 1 - inactivation of fast Na+ channels; Phase 4 - resting membrane potential; Phospholipid metabolism; Potassium Channels; RAC1 GTPase cycle; RAC2 GTPase cycle; RHO GTPase cycle; RHOA GTPase cycle; RHOG GTPase cycle; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Stimuli-sensing channels; Synthesis of PA; Synthesis of PG; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP); TRP channels; TWIK-releated acid-sensitive K+ channel (TASK); Tandem pore domain potassium channels; Transmission across Chemical Synapses; Transport of small molecules; Voltage gated Potassium channels"}
{"pert_id":"BRD-K42352790","pert_iname":"anandamide","canonical_smiles":"CCCCCC=C/CC=C/CC=C/CC=C/CCCC(=O)NCCO","inchi_key":"LGEQQWMQCRIYKG-DOFZRALJSA-N","target":"CNR1; CNR2; TRPV1","MOA":"Cannabinoid receptor agonist","is_touchstone":0,"pubchem_cid":"5281969","chembl_id":"CHEMBL15848","molregno":16217,"PubChem_ID":5281969,"pref_name":"ANANDAMIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"anandamide","MOAclue":"Cannabinoid receptor agonist","mergeMOA":"Cannabinoid receptor agonist","t_gn_sym":"CACNA1G; CACNA1H; CACNA1I; CNR1; CNR2; FAAH2; GLRA1; GPR119; GPR18; GPR55; KCNA2; KCND3; KCNK3; KCNK9; PLD1; PLD2; PLD3; TRPM8; TRPV1","mergeTargets":"CNR1; CNR2; TRPV1; CACNA1G; CACNA1H; CACNA1I; FAAH2; GLRA1; GPR119; GPR18; GPR55; KCNA2; KCND3; KCNK3; KCNK9; PLD1; PLD2; PLD3; TRPM8","Ntar":19,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Axon guidance; CDC42 GTPase cycle; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Fatty acid metabolism; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Immune System; Incretin synthesis, secretion, and inactivation; Innate Immune System; Ion channel transport; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Peptide hormone metabolism; Phase 1 - inactivation of fast Na+ channels; Phase 4 - resting membrane potential; Phospholipid metabolism; Potassium Channels; RAC1 GTPase cycle; RAC2 GTPase cycle; RHO GTPase cycle; RHOA GTPase cycle; RHOG GTPase cycle; Role of phospholipids in phagocytosis; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Stimuli-sensing channels; Synthesis of PA; Synthesis of PG; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP); TRP channels; TWIK-releated acid-sensitive K+ channel (TASK); Tandem pore domain potassium channels; Transmission across Chemical Synapses; Transport of small molecules; Voltage gated Potassium channels"}
{"pert_id":"BRD-K29555132","pert_iname":"arachidonamide","canonical_smiles":"CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)N","inchi_key":"BNBSCAZCQDLUDU-DOFZRALJSA-N","target":"CNR1; CNR2","MOA":"Cannabinoid receptor agonist","is_touchstone":1,"pubchem_cid":"5283393","chembl_id":"CHEMBL15150","molregno":16305,"PubChem_ID":5283393,"pref_name":"ARACHIDONAMIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"arachidonamide","MOAclue":"Cannabinoid receptor agonist","mergeMOA":"Cannabinoid receptor agonist","t_gn_sym":"CNR1; CNR2","mergeTargets":"CNR1; CNR2","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A03816571","pert_iname":"CP-55940","canonical_smiles":"CCCCCCC(C)(C)c1ccc(C2CC(O)CCC2CCCO)c(O)c1","inchi_key":"YNZFFALZMRAPHQ-UHFFFAOYSA-N","target":"CNR1; CNR2; GPR55","MOA":"Cannabinoid receptor agonist","is_touchstone":1,"pubchem_cid":"104895","chembl_id":"CHEMBL559612","molregno":559235,"PubChem_ID":104895,"pref_name":"CP-55940","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CP-55940","MOAclue":"Cannabinoid receptor agonist","mergeMOA":"Cannabinoid receptor agonist","t_gn_sym":"CNR1; CNR2; CXCR4; GPR55","mergeTargets":"CNR1; CNR2; GPR55; CXCR4","Ntar":4,"isLAD":false,"Target_pathway":"Axon guidance; Binding and entry of HIV virion; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Disease; Early Phase of HIV Life Cycle; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; HIV Infection; HIV Life Cycle; Infectious disease; Nervous system development; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by ROBO receptors"}
{"pert_id":"BRD-K10705233","pert_iname":"GW-405833","canonical_smiles":"COc1ccc2n(C(=O)c3cccc(Cl)c3Cl)c(C)c(CCN3CCOCC3)c2c1","inchi_key":"FSFZRNZSZYDVLI-UHFFFAOYSA-N","target":"CNR2","MOA":"Cannabinoid receptor agonist","is_touchstone":1,"pubchem_cid":"9911463","chembl_id":"CHEMBL73711","molregno":116551,"PubChem_ID":9911463,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GW-405833","MOAclue":"Cannabinoid receptor agonist","mergeMOA":"Cannabinoid receptor agonist","t_gn_sym":"CNR2","mergeTargets":"CNR2","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K17796732","pert_iname":"JWH-015","canonical_smiles":"CCCn1c(C)c(C(=O)c2cccc3ccccc23)c4ccccc14","inchi_key":"LJSBBBWQTLXQEN-UHFFFAOYSA-N","target":"CNR2","MOA":"Cannabinoid receptor agonist","is_touchstone":1,"pubchem_cid":"4273754","chembl_id":"CHEMBL306764","molregno":119368,"PubChem_ID":4273754,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JWH-015","MOAclue":"Cannabinoid receptor agonist","mergeMOA":"Cannabinoid receptor agonist","t_gn_sym":"CNR2; GPR55","mergeTargets":"CNR2; GPR55","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K62289640","pert_iname":"lylamine","canonical_smiles":"CC(C)c1ccc2c(CC[C@H]3[C@](C)(CN)CCC[C@]23C)c1","inchi_key":"JVVXZOOGOGPDRZ-SLFFLAALSA-N","target":"CNR1","MOA":"Cannabinoid receptor agonist","is_touchstone":1,"pubchem_cid":"62034","chembl_id":"CHEMBL70488","molregno":112525,"PubChem_ID":62034,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"lylamine","MOAclue":"Cannabinoid receptor agonist","mergeMOA":"Cannabinoid receptor agonist","t_gn_sym":"CNR1","mergeTargets":"CNR1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K06644925","pert_iname":"oleamide","canonical_smiles":"CCCCCCCCC=C/CCCCCCCC(N)=O","inchi_key":"FATBGEAMYMYZAF-KTKRTIGZSA-N","target":"PLA2G2A","MOA":"Cannabinoid receptor agonist","NameAliasMer":"oleamide","mergeMOA":"Cannabinoid receptor agonist","t_gn_sym":"FAAH2; PLA2G2A","mergeTargets":"PLA2G2A; FAAH2","Ntar":2,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Antimicrobial peptides; Arachidonic acid metabolism; Fatty acid metabolism; Glycerophospholipid biosynthesis; Immune System; Innate Immune System; Metabolism; Metabolism of lipids; Phospholipid metabolism; Synthesis of PA"}
{"pert_id":"BRD-K68095457","pert_iname":"palmitoylethanolamide","canonical_smiles":"CCCCCCCCCCCCCCCC(=O)NCCO","inchi_key":"HXYVTAGFYLMHSO-UHFFFAOYSA-N","target":"CNR2; GPR119","MOA":"Cannabinoid receptor agonist","is_touchstone":1,"pubchem_cid":"4671","chembl_id":"CHEMBL417675","molregno":47261,"PubChem_ID":4671,"DrugBank_ID":"DB14043","pref_name":"PALMIDROL","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"palmitoylethanolamide","MOAclue":"Cannabinoid receptor agonist","mergeMOA":"Cannabinoid receptor agonist","t_gn_sym":"CNR2; GPR119; GPR55","mergeTargets":"CNR2; GPR119; GPR55","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Incretin synthesis, secretion, and inactivation; Metabolism of proteins; Peptide hormone metabolism; Signal Transduction; Signaling by GPCR; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP)"}
{"pert_id":"BRD-K43457670","pert_iname":"acetazolamide","canonical_smiles":"CC(=O)Nc1nnc(s1)S(N)(=O)=O","inchi_key":"BZKPWHYZMXOIDC-UHFFFAOYSA-N","target":"CA14; CA1; CA2; CA4; CA7; CA12","MOA":"Carbonic anhydrase inhibitor","is_touchstone":0,"pubchem_cid":"1986","chembl_id":"CHEMBL20","molregno":1125,"PubChem_ID":1986,"DrugBank_ID":"DB00819","pref_name":"ACETAZOLAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1953,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-zolamide","usan_stem_definition":"carbonic anhydrase inhibitors","indication_class":"Carbonic Anhydrase Inhibitor","withdrawn_flag":0,"mechanism_of_action":"Carbonic anhydrase I inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Expressed in eye","NameAliasMer":"acetazolamide","mergeMOA":"Carbonic anhydrase inhibitor; Carbonic anhydrase I inhibitor","t_gn_sym":"AQP1; CA1; CA12; CA13; CA14; CA3; CA4; CA5A; CA5B; CA6; CA7","mergeTargets":"CA14; CA1; CA2; CA4; CA7; CA12; AQP1; CA13; CA3; CA5A; CA5B; CA6","Ntar":12,"isLAD":false,"Target_pathway":"Aquaporin-mediated transport; Cytokine Signaling in Immune system; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; O2/CO2 exchange in erythrocytes; Passive transport by Aquaporins; Reversible hydration of carbon dioxide; Signaling by Interleukins; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-K21450440","pert_iname":"benzthiazide","canonical_smiles":"NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O","inchi_key":"NDTSRXAMMQDVSW-UHFFFAOYSA-N","target":"SLC12A3; CA2","MOA":"Carbonic anhydrase inhibitor","is_touchstone":1,"pubchem_cid":"2343","chembl_id":"CHEMBL1201039","molregno":674990,"PubChem_ID":2343,"DrugBank_ID":"DB00562","pref_name":"BENZTHIAZIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1960,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"usan_stem":"-thiazide","usan_stem_definition":"diuretics (thiazide derivatives)","indication_class":"Antihypertensive; Diuretic","withdrawn_flag":0,"mechanism_of_action":"Thiazide-sensitive sodium-chloride cotransporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"benzthiazide","MOAclue":"Carbonic anhydrase inhibitor","mergeMOA":"Carbonic anhydrase inhibitor; Thiazide-sensitive sodium-chloride cotransporter inhibitor","t_gn_sym":"CA1; CA12; CA4; CA9; SLC12A3","mergeTargets":"SLC12A3; CA2; CA1; CA12; CA4; CA9","Ntar":6,"isLAD":false,"Target_pathway":"Cation-coupled Chloride cotransporters; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Defective SLC12A3 causes Gitelman syndrome (GS); Disease; Disorders of transmembrane transporters; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; O2/CO2 exchange in erythrocytes; Regulation of gene expression by Hypoxia-inducible Factor; Reversible hydration of carbon dioxide; SLC transporter disorders; SLC-mediated transmembrane transport; Signaling by Interleukins; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K74913225","pert_iname":"brinzolamide","canonical_smiles":"CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O","inchi_key":"HCRKCZRJWPKOAR-JTQLQIEISA-N","target":"CA1; CA2; CA7","MOA":"Carbonic anhydrase inhibitor","is_touchstone":1,"pubchem_cid":"68844","chembl_id":"CHEMBL220491","molregno":366278,"PubChem_ID":68844,"DrugBank_ID":"DB01194","pref_name":"BRINZOLAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1998,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"usan_stem":"-zolamide","usan_stem_definition":"carbonic anhydrase inhibitors","indication_class":"Antiglaucoma Agent","withdrawn_flag":0,"mechanism_of_action":"Carbonic anhydrase II inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"brinzolamide","MOAclue":"Carbonic anhydrase inhibitor","mergeMOA":"Carbonic anhydrase inhibitor; Carbonic anhydrase II inhibitor","t_gn_sym":"CA1; CA12; CA13; CA14; CA3; CA4; CA5A; CA5B; CA6; CA7; CYP2B6; CYP2C8","mergeTargets":"CA1; CA2; CA7; CA12; CA13; CA14; CA3; CA4; CA5A; CA5B; CA6; CYP2B6; CYP2C8","Ntar":13,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Fatty acid metabolism; Fatty acids; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; Metabolism of lipids; O2/CO2 exchange in erythrocytes; Phase I - Functionalization of compounds; Reversible hydration of carbon dioxide; Signaling by Interleukins; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K71499074","pert_iname":"diclofenamide","canonical_smiles":"NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O","inchi_key":"GJQPMPFPNINLKP-UHFFFAOYSA-N","target":"CA1; CA2; CA4; CA12","MOA":"Carbonic anhydrase inhibitor","is_touchstone":1,"pubchem_cid":"3038","chembl_id":"CHEMBL17","molregno":1085,"PubChem_ID":3038,"DrugBank_ID":"DB01144","pref_name":"DICHLORPHENAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1958,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Carbonic Anhydrase Inhibitor","withdrawn_flag":0,"mechanism_of_action":"Carbonic anhydrase I inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"diclofenamide","MOAclue":"Carbonic anhydrase inhibitor","mergeMOA":"Carbonic anhydrase inhibitor; Carbonic anhydrase I inhibitor","t_gn_sym":"CA1; CA12; CA3; CA4; CA7","mergeTargets":"CA1; CA2; CA4; CA12; CA3; CA7","Ntar":6,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; O2/CO2 exchange in erythrocytes; Reversible hydration of carbon dioxide; Signaling by Interleukins; Transport of small molecules"}
{"pert_id":"BRD-K71075609","pert_iname":"dorzolamide","canonical_smiles":"CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O","inchi_key":"IAVUPMFITXYVAF-POYBYMJQSA-N","target":"CA1; CA2","MOA":"Carbonic anhydrase inhibitor","is_touchstone":0,"pubchem_cid":"5284549","chembl_id":"CHEMBL218490","molregno":366274,"PubChem_ID":5284549,"DrugBank_ID":"DB00869","pref_name":"DORZOLAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1994,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1992,"availability_type":1,"usan_stem":"-zolamide","usan_stem_definition":"carbonic anhydrase inhibitors","indication_class":"Carbonic Anhydrase Inhibitor","withdrawn_flag":0,"NameAliasMer":"dorzolamide","mergeMOA":"Carbonic anhydrase inhibitor","t_gn_sym":"CA1; CA14; CA3; CA4; CA6; CA7","mergeTargets":"CA1; CA2; CA14; CA3; CA4; CA6; CA7","Ntar":7,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; O2/CO2 exchange in erythrocytes; Reversible hydration of carbon dioxide; Signaling by Interleukins; Transport of small molecules"}
{"pert_id":"BRD-K48617017","pert_iname":"dorzolamide","canonical_smiles":"CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N","inchi_key":"IAVUPMFITXYVAF-XPUUQOCRSA-N","target":"CA1; CA2","MOA":"Carbonic anhydrase inhibitor","is_touchstone":0,"pubchem_cid":"5284549","chembl_id":"CHEMBL218490","molregno":366274,"PubChem_ID":5284549,"DrugBank_ID":"DB00869","pref_name":"DORZOLAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1994,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1992,"availability_type":1,"usan_stem":"-zolamide","usan_stem_definition":"carbonic anhydrase inhibitors","indication_class":"Carbonic Anhydrase Inhibitor","withdrawn_flag":0,"NameAliasMer":"dorzolamide","mergeMOA":"Carbonic anhydrase inhibitor","t_gn_sym":"CA1; CA14; CA3; CA4; CA6; CA7","mergeTargets":"CA1; CA2; CA14; CA3; CA4; CA6; CA7","Ntar":7,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; O2/CO2 exchange in erythrocytes; Reversible hydration of carbon dioxide; Signaling by Interleukins; Transport of small molecules"}
{"pert_id":"BRD-K66944906","pert_iname":"fraxidin","canonical_smiles":"COc1cc2ccc(=O)oc2c(OC)c1OC","inchi_key":"RAYQKHLZHPFYEJ-UHFFFAOYSA-N","target":"CA12","MOA":"Carbonic anhydrase inhibitor","is_touchstone":1,"pubchem_cid":"3083928","chembl_id":"CHEMBL253551","molregno":421312,"PubChem_ID":3083928,"pref_name":"FRAXIDIN METHYL ETHER","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fraxidin","MOAclue":"Carbonic anhydrase inhibitor","mergeMOA":"Carbonic anhydrase inhibitor","t_gn_sym":"CA1","mergeTargets":"CA12; CA1","Ntar":2,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; O2/CO2 exchange in erythrocytes; Reversible hydration of carbon dioxide; Signaling by Interleukins; Transport of small molecules"}
{"pert_id":"BRD-K30649484","pert_iname":"mafenide","canonical_smiles":"NCc1ccc(cc1)S(N)(=O)=O","inchi_key":"TYMRLRRVMHJFTF-UHFFFAOYSA-N","target":"CA6","MOA":"Carbonic anhydrase inhibitor","is_touchstone":1,"pubchem_cid":"67313","NameAliasMer":"mafenide","MOAclue":"Carbonic anhydrase inhibitor","mergeMOA":"Carbonic anhydrase inhibitor","t_gn_sym":"CA12; CA14; CA4; CA6; CA9","mergeTargets":"CA6; CA12; CA14; CA4; CA9","Ntar":5,"isLAD":false,"Target_pathway":"Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Metabolism; O2/CO2 exchange in erythrocytes; Regulation of gene expression by Hypoxia-inducible Factor; Reversible hydration of carbon dioxide; Transport of small molecules"}
{"pert_id":"BRD-K13356952","pert_iname":"methazolamide","canonical_smiles":"CC(=O)N=c1sc(nn1C)S(N)(=O)=O","inchi_key":"FLOSMHQXBMRNHR-UHFFFAOYSA-N","target":"CA1; CA2; CA4; CA7","MOA":"Carbonic anhydrase inhibitor","is_touchstone":1,"pubchem_cid":"4100","chembl_id":"CHEMBL1335656","molregno":759540,"PubChem_ID":4100,"DrugBank_ID":"DB00703","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"methazolamide","MOAclue":"Carbonic anhydrase inhibitor","mergeMOA":"Carbonic anhydrase inhibitor","t_gn_sym":"CA1; CA12; CA13; CA14; CA3; CA4; CA6; CA7; INS","mergeTargets":"CA1; CA2; CA4; CA7; CA12; CA13; CA14; CA3; CA6; INS","Ntar":10,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Asparagine N-linked glycosylation; COPI-mediated anterograde transport; Cytokine Signaling in Immune system; Developmental Biology; ER to Golgi Anterograde Transport; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; IRS activation; Immune System; Insulin processing; Insulin receptor recycling; Insulin receptor signalling cascade; Integration of energy metabolism; Interleukin-12 family signaling; Interleukin-12 signaling; Intracellular signaling by second messengers; Membrane Trafficking; Metabolism; Metabolism of proteins; Negative regulation of the PI3K/AKT network; O2/CO2 exchange in erythrocytes; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Peptide hormone metabolism; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Reversible hydration of carbon dioxide; Signal Transduction; Signal attenuation; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Synthesis, secretion, and deacylation of Ghrelin; Transport of small molecules; Transport to the Golgi and subsequent modification; Vesicle-mediated transport"}
{"pert_id":"BRD-A61793559","pert_iname":"metolazone","canonical_smiles":"CC1Nc2cc(Cl)c(cc2C(=O)N1c1ccccc1C)S(N)(=O)=O","inchi_key":"AQCHWTWZEMGIFD-UHFFFAOYSA-N","target":"SLC12A3","MOA":"Carbonic anhydrase inhibitor","is_touchstone":1,"pubchem_cid":"4170","chembl_id":"CHEMBL878","molregno":73548,"PubChem_ID":4170,"DrugBank_ID":"DB00524","pref_name":"METOLAZONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1973,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1968,"availability_type":1,"indication_class":"Antihypertensive; Diuretic","withdrawn_flag":0,"mechanism_of_action":"Thiazide-sensitive sodium-chloride cotransporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"metolazone","MOAclue":"Carbonic anhydrase inhibitor","mergeMOA":"Carbonic anhydrase inhibitor; Thiazide-sensitive sodium-chloride cotransporter inhibitor","t_gn_sym":"CA7; SLC12A3","mergeTargets":"SLC12A3; CA7","Ntar":2,"isLAD":true,"Target_pathway":"Cation-coupled Chloride cotransporters; Defective SLC12A3 causes Gitelman syndrome (GS); Disease; Disorders of transmembrane transporters; Metabolism; Reversible hydration of carbon dioxide; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K75037734","pert_iname":"carbachol","canonical_smiles":"C[N+](C)(C)CCOC(N)=O","inchi_key":"VPJXQGSRWJZDOB-UHFFFAOYSA-O","target":"CHRM1; CHRM2; CHRNA2","MOA":"Cholinergic receptor agonist","is_touchstone":0,"pubchem_cid":"5831","NameAliasMer":"carbachol","mergeMOA":"Cholinergic receptor agonist","t_gn_sym":"ADCY10; CALM1; PLCB1; PPP1CB; SEC23IP; TH","mergeTargets":"CHRM1; CHRM2; CHRNA2; ADCY10; CALM1; PLCB1; PPP1CB; SEC23IP; TH","Ntar":9,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine regulates insulin secretion; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Asparagine N-linked glycosylation; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; COPII-mediated vesicle transport; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Catecholamine biosynthesis; Cell Cycle; Cell Cycle, Mitotic; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; DAG and IP3 signaling; DARPP-32 events; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of TGF-beta receptor signaling; Downstream signaling events of B Cell Receptor (BCR); ER to Golgi Anterograde Transport; ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion; Fc epsilon receptor (FCERI) signaling; Free fatty acids regulate insulin secretion; G alpha (i) signalling events; G alpha (q) signalling events; G beta:gamma signalling through PLC beta; G-protein beta:gamma signalling; G-protein mediated events; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Gain-of-function MRAS complexes activate RAF signaling; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hedgehog 'off' state; Hemostasis; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Integration of energy metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Mitotic G2-G2/M phases; Muscarinic acetylcholine receptors; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Postsynaptic nicotinic acetylcholine receptors; Presynaptic function of Kainate receptors; Presynaptic nicotinic acetylcholine receptors; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases Activate ROCKs; RHO GTPases activate CIT; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RHO GTPases activate PKNs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; SHOC2 M1731 mutant abolishes MRAS complex function; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Hedgehog; Signaling by MRAS-complex mutants; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; TGF-beta receptor signaling activates SMADs; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Transport to the Golgi and subsequent modification; Triglyceride catabolism; Triglyceride metabolism; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; eNOS activation"}
{"pert_id":"BRD-K28863208","pert_iname":"PNU-282987","canonical_smiles":"Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2","inchi_key":"WECKJONDRAUFDD-ZDUSSCGKSA-N","target":"CHRNA7","MOA":"Cholinergic receptor agonist","is_touchstone":1,"pubchem_cid":"9795278","chembl_id":"CHEMBL177611","molregno":298506,"PubChem_ID":9795278,"pref_name":"PNU-282987","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PNU-282987","MOAclue":"Cholinergic receptor agonist","mergeMOA":"Cholinergic receptor agonist","t_gn_sym":"CHRNA7","mergeTargets":"CHRNA7","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K67121414","pert_iname":"apixaban","canonical_smiles":"COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1=O","inchi_key":"QNZCBYKSOIHPEH-UHFFFAOYSA-N","target":"F10","MOA":"Coagulation factor inhibitor","NameAliasMer":"apixaban","mergeMOA":"Coagulation factor inhibitor","t_gn_sym":"F10; F9","mergeTargets":"F10; F9","Ntar":2,"isLAD":false,"Target_pathway":"Common Pathway of Fibrin Clot Formation; Defective F9 activation; Defective F9 secretion; Defective F9 variant does not activate FX; Defective cofactor function of FVIIIa variant; Defective factor IX causes hemophilia B; Defective factor IX causes thrombophilia; Defective factor VIII causes hemophilia A; Defective gamma-carboxylation of F9; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Extrinsic Pathway of Fibrin Clot Formation; Formation of Fibrin Clot (Clotting Cascade); Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Intrinsic Pathway of Fibrin Clot Formation; Metabolism of proteins; Post-translational protein modification; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus"}
{"pert_id":"BRD-K29322660","pert_iname":"edoxaban","canonical_smiles":"CN(C)C(=O)[C@@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](C1)NC(=O)c1nc2CCN(C)Cc2s1","inchi_key":"HGVDHZBSSITLCT-KMFMINBZSA-N","target":"F10","MOA":"Coagulation factor inhibitor","NameAliasMer":"edoxaban","mergeMOA":"Coagulation factor inhibitor","t_gn_sym":"F10","mergeTargets":"F10","Ntar":1,"isLAD":false,"Target_pathway":"Common Pathway of Fibrin Clot Formation; Defective F9 variant does not activate FX; Defective cofactor function of FVIIIa variant; Defective factor IX causes hemophilia B; Defective factor IX causes thrombophilia; Defective factor VIII causes hemophilia A; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Extrinsic Pathway of Fibrin Clot Formation; Formation of Fibrin Clot (Clotting Cascade); Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Intrinsic Pathway of Fibrin Clot Formation; Metabolism of proteins; Post-translational protein modification; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus"}
{"pert_id":"BRD-K80082640","pert_iname":"otamixaban","canonical_smiles":"COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cc[n+]([O-])cc1","inchi_key":"PFGVNLZDWRZPJW-OPAMFIHVSA-N","target":"F10","MOA":"Coagulation factor inhibitor","NameAliasMer":"otamixaban","mergeMOA":"Coagulation factor inhibitor","t_gn_sym":"F10","mergeTargets":"F10","Ntar":1,"isLAD":false,"Target_pathway":"Common Pathway of Fibrin Clot Formation; Defective F9 variant does not activate FX; Defective cofactor function of FVIIIa variant; Defective factor IX causes hemophilia B; Defective factor IX causes thrombophilia; Defective factor VIII causes hemophilia A; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Extrinsic Pathway of Fibrin Clot Formation; Formation of Fibrin Clot (Clotting Cascade); Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Intrinsic Pathway of Fibrin Clot Formation; Metabolism of proteins; Post-translational protein modification; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus"}
{"pert_id":"BRD-K37130656","pert_iname":"rivaroxaban","canonical_smiles":"Clc1ccc(s1)C(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O","inchi_key":"KGFYHTZWPPHNLQ-AWEZNQCLSA-N","target":"F10","MOA":"Coagulation factor inhibitor","is_touchstone":1,"pubchem_cid":"9875401","chembl_id":"CHEMBL198362","molregno":328601,"PubChem_ID":9875401,"DrugBank_ID":"DB06228","pref_name":"RIVAROXABAN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2011,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2006,"availability_type":1,"usan_stem":"-xaban","usan_stem_definition":"antithrombotic: blood coagulation factor XA inhibitors","withdrawn_flag":0,"mechanism_of_action":"Coagulation factor X inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"rivaroxaban","MOAclue":"Coagulation inhibitor","mergeMOA":"Coagulation factor inhibitor; Coagulation inhibitor; Coagulation factor X inhibitor","t_gn_sym":"CYP2J2; CYP3A5; F10","mergeTargets":"F10; CYP2J2; CYP3A5","Ntar":3,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Common Pathway of Fibrin Clot Formation; Cytochrome P450 - arranged by substrate type; Defective F9 variant does not activate FX; Defective cofactor function of FVIIIa variant; Defective factor IX causes hemophilia B; Defective factor IX causes thrombophilia; Defective factor VIII causes hemophilia A; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Extrinsic Pathway of Fibrin Clot Formation; Fatty acid metabolism; Fatty acids; Formation of Fibrin Clot (Clotting Cascade); Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of lipids; Metabolism of proteins; Phase I - Functionalization of compounds; Post-translational protein modification; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Xenobiotics"}
{"pert_id":"BRD-A50033377","pert_iname":"rivaroxaban","canonical_smiles":"Clc1ccc(s1)C(=O)NCC1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O","inchi_key":"KGFYHTZWPPHNLQ-UHFFFAOYSA-N","target":"F10","MOA":"Coagulation factor inhibitor","is_touchstone":1,"pubchem_cid":"9875401","chembl_id":"CHEMBL198362","molregno":328601,"PubChem_ID":9875401,"DrugBank_ID":"DB06228","pref_name":"RIVAROXABAN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2011,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2006,"availability_type":1,"usan_stem":"-xaban","usan_stem_definition":"antithrombotic: blood coagulation factor XA inhibitors","withdrawn_flag":0,"mechanism_of_action":"Coagulation factor X inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"rivaroxaban","MOAclue":"Coagulation inhibitor","mergeMOA":"Coagulation factor inhibitor; Coagulation inhibitor; Coagulation factor X inhibitor","t_gn_sym":"CYP2J2; CYP3A5; F10","mergeTargets":"F10; CYP2J2; CYP3A5","Ntar":3,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Common Pathway of Fibrin Clot Formation; Cytochrome P450 - arranged by substrate type; Defective F9 variant does not activate FX; Defective cofactor function of FVIIIa variant; Defective factor IX causes hemophilia B; Defective factor IX causes thrombophilia; Defective factor VIII causes hemophilia A; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Extrinsic Pathway of Fibrin Clot Formation; Fatty acid metabolism; Fatty acids; Formation of Fibrin Clot (Clotting Cascade); Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Hemostasis; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of lipids; Metabolism of proteins; Phase I - Functionalization of compounds; Post-translational protein modification; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Xenobiotics"}
{"pert_id":"BRD-A86248581","pert_iname":"tetrahydrouridine","canonical_smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(O)NC1=O","inchi_key":"UCKYOOZPSJFJIZ-XVKVHKPRSA-N","target":"CDA","MOA":"Cytidine deaminase inhibitor","NameAliasMer":"tetrahydrouridine","mergeMOA":"Cytidine deaminase inhibitor","t_gn_sym":"CDA","mergeTargets":"CDA","Ntar":1,"isLAD":false,"Target_pathway":"Immune System; Innate Immune System; Metabolism; Metabolism of nucleotides; Neutrophil degranulation; Nucleotide salvage; Pyrimidine salvage"}
{"pert_id":"BRD-A61194565","pert_iname":"benserazide","canonical_smiles":"NC(CO)C(=O)NNCc1ccc(O)c(O)c1O","inchi_key":"BNQDCRGUHNALGH-UHFFFAOYSA-N","target":"DDC","MOA":"DOPA decarboxylase inhibitor","is_touchstone":0,"pubchem_cid":"26964","NameAliasMer":"benserazide","mergeMOA":"DOPA decarboxylase inhibitor","t_gn_sym":"DDC","mergeTargets":"DDC","Ntar":1,"isLAD":false,"Target_pathway":"Catecholamine biosynthesis; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Serotonin and melatonin biosynthesis"}
{"pert_id":"BRD-A03061970","pert_iname":"alizapride","canonical_smiles":"COc1cc2[nH]nnc2cc1C(=O)NCC1CCCN1CC=C","inchi_key":"KSEYRUGYKHXGFW-UHFFFAOYSA-N","target":"DRD2","MOA":"Dopamine receptor antagonist","is_touchstone":0,"pubchem_cid":"6410734","NameAliasMer":"alizapride","mergeMOA":"Dopamine receptor antagonist","mergeTargets":"DRD2","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A60197193","pert_iname":"amisulpride","canonical_smiles":"CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC","inchi_key":"NTJOBXMMWNYJFB-UHFFFAOYSA-N","target":"DRD2; DRD3","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"2159","chembl_id":"CHEMBL243712","molregno":389011,"PubChem_ID":2159,"DrugBank_ID":"DB06288","pref_name":"AMISULPRIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2020,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-pride","usan_stem_definition":"sulpride derivatives","withdrawn_flag":0,"mechanism_of_action":"Dopamine receptors; D2 & D3 antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Amisulpride blocks pre- and post synaptic dopamine D2, D3 receptors as well as the 5-HT7a receptor.","selectivity_comment":"The chemical structure of amisulpride contains a chiral center and, thus, is a mixture of two optical isomers: (S)-amisulpride and (R)-amisulpride. The enantiomers bind at dopamine D2/3 and α2- adrenoceptors in a stereoselective manner with marked differences in affinity: (S)-amisulpride displays high affinity binding at both D2 and D3 receptors. On the other hand, the isomers display reversed stereoselectivity (but weaker affinity) at α2-adrenoceptors.","NameAliasMer":"amisulpride","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Dopamine receptors; D2 & D3 antagonist","t_gn_sym":"DRD3; HTR7","mergeTargets":"DRD2; DRD3; HTR7","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-K52397688","pert_iname":"amperozide","canonical_smiles":"CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1","inchi_key":"NNAIYOXJNVGUOM-UHFFFAOYSA-N","target":"DRD2; HTR2A","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"73333","chembl_id":"CHEMBL1079935","molregno":612113,"PubChem_ID":73333,"DrugBank_ID":"DB08927","pref_name":"AMPEROZIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"amperozide","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"FAAH","mergeTargets":"DRD2; HTR2A; FAAH","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Arachidonic acid metabolism; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; Fatty acid metabolism; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Metabolism; Metabolism of lipids; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K57875380","pert_iname":"asenapine","canonical_smiles":"CN1C[C@@H]2[C@@H](C1)c1cc(Cl)ccc1Oc1ccccc21","inchi_key":"VSWBSWWIRNCQIJ-GJZGRUSLSA-N","target":"ADRB2; DRD1; DRD2; HRH1; HTR1A; HTR1B; HTR2A","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","is_touchstone":0,"pubchem_cid":"6440510","NameAliasMer":"asenapine","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","t_gn_sym":"ADRA2B; ADRA2C; ADRB1; ADRB2; DRD1; DRD3; DRD4; HRH2; HTR1B; HTR1E; HTR2B; HTR5A; HTR6; HTR7","mergeTargets":"ADRB2; DRD1; DRD2; HRH1; HTR1A; HTR1B; HTR2A; ADRA2B; ADRA2C; ADRB1; DRD3; DRD4; HRH2; HTR1E; HTR2B; HTR5A; HTR6; HTR7","Ntar":18,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K95260951","pert_iname":"asenapine","canonical_smiles":"CN1C[C@H]2[C@H](C1)c1cc(Cl)ccc1Oc1ccccc21","inchi_key":"VSWBSWWIRNCQIJ-HUUCEWRRSA-N","target":"ADRB2; DRD1; DRD2; HRH1; HTR1A; HTR1B; HTR2A","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","is_touchstone":0,"pubchem_cid":"6440510","NameAliasMer":"asenapine","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","t_gn_sym":"ADRA2B; ADRA2C; ADRB1; ADRB2; DRD1; DRD3; DRD4; HRH2; HTR1B; HTR1E; HTR2B; HTR5A; HTR6; HTR7","mergeTargets":"ADRB2; DRD1; DRD2; HRH1; HTR1A; HTR1B; HTR2A; ADRA2B; ADRA2C; ADRB1; DRD3; DRD4; HRH2; HTR1E; HTR2B; HTR5A; HTR6; HTR7","Ntar":18,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K79425933","pert_iname":"benperidol","canonical_smiles":"Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O","inchi_key":"FEBOTPHFXYHVPL-UHFFFAOYSA-N","target":"DRD2","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"16363","chembl_id":"CHEMBL297302","molregno":65455,"PubChem_ID":16363,"DrugBank_ID":"DB12867","pref_name":"BENPERIDOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":-1,"usan_stem":"-peridol","usan_stem_definition":"antipsychotics (haloperidol type)","indication_class":"Antipsychotic","withdrawn_flag":0,"mechanism_of_action":"Dopamine D2 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Benperidol is a butyrophenone derivative and a specific dopamine antagonist, selective for the D2 receptor. It also binds to serotonin receptors but to a lesser extent. In high doses it has anti histaminergic and alpha-adrenergic properties but its anticholinergic effects are small.","NameAliasMer":"benperidol","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Dopamine D2 receptor antagonist","mergeTargets":"DRD2","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K25943794","pert_iname":"blonanserin","canonical_smiles":"CCN1CCN(CC1)c1cc(-c2ccc(F)cc2)c2CCCCCCc2n1","inchi_key":"XVGOZDAJGBALKS-UHFFFAOYSA-N","target":"DRD2; HTR2A","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","NameAliasMer":"blonanserin","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","t_gn_sym":"DRD3","mergeTargets":"DRD2; HTR2A; DRD3","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K73642618","pert_iname":"bromopride","canonical_smiles":"CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC","inchi_key":"GIYAQDDTCWHPPL-UHFFFAOYSA-N","target":"DRD2","MOA":"Dopamine receptor antagonist","NameAliasMer":"bromopride","mergeMOA":"Dopamine receptor antagonist","mergeTargets":"DRD2","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K78643075","pert_iname":"bromperidol","canonical_smiles":"OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Br)cc1","inchi_key":"RKLNONIVDFXQRX-UHFFFAOYSA-N","target":"DRD2","MOA":"Dopamine receptor antagonist","is_touchstone":0,"pubchem_cid":"2448","chembl_id":"CHEMBL28218","molregno":34949,"PubChem_ID":2448,"DrugBank_ID":"DB12401","pref_name":"BROMPERIDOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":-1,"usan_stem":"-peridol","usan_stem_definition":"antipsychotics (haloperidol type)","indication_class":"Antipsychotic","withdrawn_flag":0,"mechanism_of_action":"Dopamine D2 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Bromperidol has potent antagonistic effects for dopamine D2 receptors in contrast to very weak affinity for other receptors such as dopamine D1, 5-HT2, norepinephrine, and acetylcholine. It was also reported to be bactericidal and greatly enhanced the activities of several antibiotics and drug combinations against M. tuberculosis. (PMID:21576426)","NameAliasMer":"bromperidol","mergeMOA":"Dopamine receptor antagonist; Dopamine D2 receptor antagonist","mergeTargets":"DRD2","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K23082237","pert_iname":"butaclamol","canonical_smiles":"CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc([C@H]2C1)c34","inchi_key":"ZZJYIKPMDIWRSN-TZBSWOFLSA-N","target":"DRD1; DRD2; DRD3","MOA":"Dopamine receptor antagonist","NameAliasMer":"butaclamol","mergeMOA":"Dopamine receptor antagonist","mergeTargets":"DRD1; DRD2; DRD3","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K57764956","pert_iname":"cariprazine","canonical_smiles":"CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc(Cl)c2Cl)CC1","inchi_key":"KPWSJANDNDDRMB-QAQDUYKDSA-N","target":"DRD2; DRD3","MOA":"Dopamine receptor antagonist","NameAliasMer":"cariprazine","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD3; HTR2B","mergeTargets":"DRD2; DRD3; HTR2B","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K17294426","pert_iname":"clebopride","canonical_smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1","inchi_key":"BVPWJMCABCPUQY-UHFFFAOYSA-N","target":"DRD2","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"2780","chembl_id":"CHEMBL325109","molregno":182814,"PubChem_ID":2780,"DrugBank_ID":"DB13511","pref_name":"CLEBOPRIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1987,"availability_type":-1,"usan_stem":"-pride","usan_stem_definition":"sulpride derivatives","indication_class":"Anti-Emetic","withdrawn_flag":0,"mechanism_of_action":"Dopamine D2 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Clebopride, a D-2 dopamine antagonist with antiemetic and prokinetic properties, can improve the bowel cleansing efficacy. Clebopride also stimulates peripheral 5-HT4 receptors and shortens intestinal transit time.","selectivity_comment":"A receptor binding assay revealed that clebopride bound to the D2 dopamine receptor with a high affinity and to the alpha-2 adrenoceptor and 5-HT2 serotonin receptor with relatively lower affinity, and not to D1 dopamine, alpha-1 adrenergic, muscarinic acetylcholine, H1 histamine, or opioid receptor.","NameAliasMer":"clebopride","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Dopamine D2 receptor antagonist","t_gn_sym":"ACHE","mergeTargets":"DRD2; ACHE","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; GPCR ligand binding; Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Signal Transduction; Signaling by GPCR; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K37289225","pert_iname":"clozapine","canonical_smiles":"CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12","inchi_key":"QZUDBNBUXVUHMW-UHFFFAOYSA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4; ADRA1B; ADRA1A; DRD1; DRD2; DRD3; DRD4; HRH1; HTR1A; HTR1B; HTR1D; HTR1E; HTR2A; HTR2C; HTR6; HTR7; HRH4","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"135398737","chembl_id":"CHEMBL42","molregno":2261,"PubChem_ID":135398737,"DrugBank_ID":"DB00363","pref_name":"CLOZAPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1989,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"availability_type":1,"usan_stem":"-pine","usan_stem_definition":"tricyclic compounds","indication_class":"Antipsychotic","withdrawn_flag":0,"mechanism_of_action":"Dopamine D2 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"clozapine","MOAclue":"Dopamine receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist; Dopamine D2 receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CALY; CHRM1; CHRM4; CHRM5; DRD1; DRD3; DRD4; FOS; HRH1; HRH4; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR3A; HTR5A; HTR6; HTR7; TH","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; ADRA1B; ADRA1A; DRD1; DRD2; DRD3; DRD4; HRH1; HTR1A; HTR1B; HTR1D; HTR1E; HTR2A; HTR2C; HTR6; HTR7; HRH4; ADRA1D; ADRA2B; ADRA2C; CALY; CHRM5; FOS; HTR1F; HTR2B; HTR3A; HTR5A; TH","Ntar":31,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Acetylcholine regulates insulin secretion; Activation of the AP-1 family of transcription factors; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Catecholamine biosynthesis; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Disease; Dopamine receptors; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Histamine receptors; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Membrane Trafficking; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of proteins; Muscarinic acetylcholine receptors; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-stimulated transcription; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Oxidative Stress Induced Senescence; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; RNA Polymerase II Transcription; Regulation of insulin secretion; Senescence-Associated Secretory Phenotype (SASP); Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transmission across Chemical Synapses; Vesicle-mediated transport"}
{"pert_id":"BRD-K38305202","pert_iname":"domperidone","canonical_smiles":"Clc1ccc2n(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c(=O)[nH]c2c1","inchi_key":"FGXWKSZFVQUSTL-UHFFFAOYSA-N","target":"DRD2; DRD3","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"3151","chembl_id":"CHEMBL219916","molregno":364745,"PubChem_ID":3151,"DrugBank_ID":"DB01184","pref_name":"DOMPERIDONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":-1,"usan_stem":"-peridone","usan_stem_definition":"antipsychotics (risperidone type)","indication_class":"Anti-Emetic","withdrawn_flag":0,"mechanism_of_action":"Dopamine D2 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"domperidone","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Dopamine D2 receptor antagonist","t_gn_sym":"ABCG2; CYP3A5; DRD3","mergeTargets":"DRD2; DRD3; ABCG2; CYP3A5","Ntar":4,"isLAD":false,"Target_pathway":"Abacavir transmembrane transport; Abacavir transport and metabolism; Aflatoxin activation and detoxification; Amine ligand-binding receptors; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Heme biosynthesis; Heme degradation; Iron uptake and transport; Metabolism; Metabolism of porphyrins; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K97158071","pert_iname":"droperidol","canonical_smiles":"Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c2ccccc2[nH]c1=O","inchi_key":"RMEDXOLNCUSCGS-UHFFFAOYSA-N","target":"DRD2","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"3168","chembl_id":"CHEMBL1108","molregno":152751,"PubChem_ID":3168,"DrugBank_ID":"DB00450","pref_name":"DROPERIDOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1970,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"usan_stem":"-peridol","usan_stem_definition":"antipsychotics (haloperidol type)","indication_class":"Antipsychotic","withdrawn_flag":0,"mechanism_of_action":"D2-like dopamine receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"droperidol","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist; D2-like dopamine receptor antagonist","t_gn_sym":"ADRA1A","mergeTargets":"DRD2; ADRA1A","Ntar":2,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K94270326","pert_iname":"ecopipam","canonical_smiles":"CN1CCc2cc(Cl)c(O)cc2[C@@H]3[C@@H]1CCc4ccccc34","inchi_key":"DMJWENQHWZZWDF-PKOBYXMFSA-N","target":"DRD1; DRD5","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"107930","chembl_id":"CHEMBL298406","molregno":88246,"PubChem_ID":107930,"DrugBank_ID":"DB12273","pref_name":"ECOPIPAM","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1998,"withdrawn_flag":0,"mechanism_of_action":"Dopamine D1 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"It reduces self-injurious behavior in a dose related manner.","NameAliasMer":"ecopipam","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Dopamine D1 receptor antagonist","t_gn_sym":"DRD1","mergeTargets":"DRD1; DRD5","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K50417881","pert_iname":"eticlopride","canonical_smiles":"CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC","inchi_key":"AADCDMQTJNYOSS-LBPRGKRZSA-N","target":"DRD2","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"57267","chembl_id":"CHEMBL8946","molregno":4686,"PubChem_ID":57267,"DrugBank_ID":"DB15492","pref_name":"ETICLOPRIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-pride","usan_stem_definition":"sulpride derivatives","withdrawn_flag":0,"NameAliasMer":"eticlopride","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD3; DRD4","mergeTargets":"DRD2; DRD3; DRD4","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K08998509","pert_iname":"fananserin","canonical_smiles":"Fc1ccc(cc1)N1CCN(CCCN2c3cccc4cccc(c34)S2(=O)=O)CC1","inchi_key":"VGIGHGMPMUCLIQ-UHFFFAOYSA-N","target":"DRD4; HTR2A","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"60785","chembl_id":"CHEMBL83894","molregno":131689,"PubChem_ID":60785,"pref_name":"FANANSERIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1996,"usan_stem":"-anserin","usan_stem_definition":"serotonin 5-HT2 receptor antagonists","indication_class":"Antipsychotic","withdrawn_flag":0,"NameAliasMer":"fananserin","MOAclue":"Dopamine receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","t_gn_sym":"DRD4","mergeTargets":"DRD4; HTR2A","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K70487031","pert_iname":"flupentixol","canonical_smiles":"OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1","inchi_key":"NJMYODHXAKYRHW-DVZOWYKESA-N","target":"DRD1; DRD2","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"5281881","chembl_id":"CHEMBL54661","molregno":80542,"PubChem_ID":5281881,"DrugBank_ID":"DB00875","pref_name":"FLUPENTIXOL","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"flupentixol","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADRA1A; CHRM1; DRD1; DRD3","mergeTargets":"DRD1; DRD2; ADRA1A; CHRM1; DRD3","Ntar":5,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K53987533","pert_iname":"fluphenazine","canonical_smiles":"FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CCCl)CC4)c2c1","inchi_key":"WHVNGICQKYBDDP-UHFFFAOYSA-N","target":"DRD1; DRD2","MOA":"Dopamine receptor antagonist","is_touchstone":0,"pubchem_cid":"9550045","chembl_id":"CHEMBL1519379","molregno":943263,"PubChem_ID":9550045,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fluphenazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADCY10; AR; CALM1; CALM2; CALM3; CHRNA7; DRD1; HRH1; HTR1E; HTR6; HTR7","mergeTargets":"DRD1; DRD2; ADCY10; AR; CALM1; CALM2; CALM3; CHRNA7; HRH1; HTR1E; HTR6; HTR7","Ntar":12,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Acetylcholine binding and downstream events; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); DAG and IP3 signaling; DARPP-32 events; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Dopamine receptors; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hedgehog 'off' state; Hemostasis; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Histamine receptors; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Receptor transcription pathway; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Postsynaptic nicotinic acetylcholine receptors; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RHO GTPases activate PKNs; RHOBTB3 ATPase cycle; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Serotonin receptors; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Hedgehog; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Ub-specific processing proteases; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; eNOS activation"}
{"pert_id":"BRD-K55127134","pert_iname":"fluphenazine","canonical_smiles":"OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1","inchi_key":"PLDUPXSUYLZYBN-UHFFFAOYSA-N","target":"DRD1; DRD2","MOA":"Dopamine receptor antagonist","is_touchstone":0,"pubchem_cid":"9550045","chembl_id":"CHEMBL1519379","molregno":943263,"PubChem_ID":9550045,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fluphenazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADCY10; AR; CALM1; CALM2; CALM3; CHRNA7; DRD1; HRH1; HTR1E; HTR6; HTR7","mergeTargets":"DRD1; DRD2; ADCY10; AR; CALM1; CALM2; CALM3; CHRNA7; HRH1; HTR1E; HTR6; HTR7","Ntar":12,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Acetylcholine binding and downstream events; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); DAG and IP3 signaling; DARPP-32 events; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Dopamine receptors; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hedgehog 'off' state; Hemostasis; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Histamine receptors; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Receptor transcription pathway; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Postsynaptic nicotinic acetylcholine receptors; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RHO GTPases activate PKNs; RHOBTB3 ATPase cycle; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Serotonin receptors; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Hedgehog; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Ub-specific processing proteases; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; eNOS activation"}
{"pert_id":"BRD-K77947974","pert_iname":"fluspirilene","canonical_smiles":"Fc1ccc(cc1)C(CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1)c1ccc(F)cc1","inchi_key":"QOYHHIBFXOOADH-UHFFFAOYSA-N","target":"DRD2; HTR2A","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"3396","chembl_id":"CHEMBL46516","molregno":66238,"PubChem_ID":3396,"DrugBank_ID":"DB04842","pref_name":"FLUSPIRILENE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1970,"availability_type":-1,"indication_class":"Antipsychotic","withdrawn_flag":0,"NameAliasMer":"fluspirilene","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"CACNG1; HRH1; HTR1D; HTR1E","mergeTargets":"DRD2; HTR2A; CACNG1; HRH1; HTR1D; HTR1E","Ntar":6,"isLAD":true,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K50891186","pert_iname":"GR-103691","canonical_smiles":"COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(cc2)-c2ccc(cc2)C(C)=O)CC1","inchi_key":"JARNORYOPMINDY-UHFFFAOYSA-N","target":"DRD3","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"4302960","chembl_id":"CHEMBL294747","molregno":94194,"PubChem_ID":4302960,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GR-103691","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","mergeTargets":"DRD3","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K67783091","pert_iname":"haloperidol","canonical_smiles":"OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1","inchi_key":"LNEPOXFFQSENCJ-UHFFFAOYSA-N","target":"DRD1; DRD2; DRD3; DRD4; HTR2A","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"3559","chembl_id":"CHEMBL54","molregno":3859,"PubChem_ID":3559,"DrugBank_ID":"DB00502","pref_name":"HALOPERIDOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1967,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1965,"availability_type":1,"usan_stem":"-peridol","usan_stem_definition":"antipsychotics (haloperidol type)","indication_class":"Antidyskinetic (in gilles de la tourette's disease); Antipsychotic","withdrawn_flag":0,"mechanism_of_action":"D2-like dopamine receptor inverse agonist","action_type":"INVERSE AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"haloperidol","MOAclue":"Dopamine receptor antagonist; Psychoactive drug","mergeMOA":"Dopamine receptor antagonist; Psychoactive drug; D2-like dopamine receptor inverse agonist","t_gn_sym":"ADCY10; AKR1C1; APITD1-CORT; CYP3A7; DCXR; DRD1; DRD3; DRD4; FOS; GAD1; GRIN1; GRIN2B; HRH1; HTR1D; HTR2B; HTR7; KCNH1; MCHR1; PENK; SLC18A2; TH","mergeTargets":"DRD1; DRD2; DRD3; DRD4; HTR2A; ADCY10; AKR1C1; APITD1-CORT; CYP3A7; DCXR; FOS; GAD1; GRIN1; GRIN2B; HRH1; HTR1D; HTR2B; HTR7; KCNH1; MCHR1; PENK; SLC18A2; TH","Ntar":23,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Activation of the AP-1 family of transcription factors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Assembly and cell surface presentation of NMDA receptors; Axon guidance; BBSome-mediated cargo-targeting to cilium; Bile acid and bile salt metabolism; Biological oxidations; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cargo trafficking to the periciliary membrane; Catecholamine biosynthesis; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cilium Assembly; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Dopamine Neurotransmitter Release Cycle; Dopamine receptors; EPH-Ephrin signaling; EPHB-mediated forward signaling; ESR-mediated signaling; Essential pentosuria; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Formation of xylulose-5-phosphate; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GABA synthesis; GABA synthesis, release, reuptake and degradation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hedgehog 'off' state; Histamine receptors; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MECP2 regulates transcription of genes involved in GABA signaling; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-stimulated transcription; Na+/Cl- dependent neurotransmitter transporters; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Nuclear Events (kinase and transcription factor activation); Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Post-translational protein modification; Post-translational protein phosphorylation; Potassium Channels; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RHOBTB3 ATPase cycle; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Retinoid metabolism and transport; SLC-mediated transmembrane transport; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Serotonin Neurotransmitter Release Cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synaptic adhesion-like molecules; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Visual phototransduction; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K48722833","pert_iname":"iloperidone","canonical_smiles":"COc1cc(ccc1OCCCN1CCC(CC1)c1noc2cc(F)ccc12)C(C)=O","inchi_key":"XMXHEBAFVSFQEX-UHFFFAOYSA-N","target":"DRD2; HTR1A; HTR2A; HTR6; HTR7","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"71360","chembl_id":"CHEMBL14376","molregno":13949,"PubChem_ID":71360,"DrugBank_ID":"DB04946","pref_name":"ILOPERIDONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2009,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1993,"availability_type":1,"usan_stem":"-peridone","usan_stem_definition":"antipsychotics (risperidone type)","indication_class":"Antipsychotic","withdrawn_flag":0,"mechanism_of_action":"Dopamine D2 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"iloperidone","MOAclue":"Dopamine receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist; Dopamine D2 receptor antagonist","t_gn_sym":"ADRA1A; ADRA2C; DRD1; DRD3; DRD4; HRH1; HTR6; HTR7","mergeTargets":"DRD2; HTR1A; HTR2A; HTR6; HTR7; ADRA1A; ADRA2C; DRD1; DRD3; DRD4; HRH1","Ntar":11,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism"}
{"pert_id":"BRD-K96740444","pert_iname":"itopride","canonical_smiles":"COc1ccc(cc1OC)C(=O)NCc1ccc(OCCN(C)C)cc1","inchi_key":"QQQIECGTIMUVDS-UHFFFAOYSA-N","target":"DRD2","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"129791","NameAliasMer":"itopride","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ACHE","mergeTargets":"DRD2; ACHE","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; GPCR ligand binding; Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Signal Transduction; Signaling by GPCR; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K05181463","pert_iname":"L-741626","canonical_smiles":"OC1(CCN(Cc2c[nH]c3ccccc23)CC1)c4ccc(Cl)cc4","inchi_key":"LLBLNMUONVVVPG-UHFFFAOYSA-N","target":"DRD2","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"133633","chembl_id":"CHEMBL445102","molregno":90866,"PubChem_ID":133633,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-741626","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD3; DRD4; HTR2B","mergeTargets":"DRD2; DRD3; DRD4; HTR2B","Ntar":4,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K13211965","pert_iname":"L-741742","canonical_smiles":"Cc1c(noc1-c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1","inchi_key":"QDMAKDIDFJTXEL-UHFFFAOYSA-N","target":"DRD4","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"133008","chembl_id":"CHEMBL444309","molregno":90660,"PubChem_ID":133008,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-741742","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD3; DRD4; SCN1A; SCN3A","mergeTargets":"DRD4; DRD3; SCN1A; SCN3A","Ntar":4,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K05528470","pert_iname":"L-745870","canonical_smiles":"Clc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1","inchi_key":"OGJGQVFWEPNYSB-UHFFFAOYSA-N","target":"DRD4","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"5311200","chembl_id":"CHEMBL267014","molregno":2246,"PubChem_ID":5311200,"pref_name":"L-745870","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-745870","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD1; DRD3; DRD4; HTR6; HTR7","mergeTargets":"DRD4; DRD1; DRD3; HTR6; HTR7","Ntar":5,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-K28806945","pert_iname":"L-750667","canonical_smiles":"Ic1ccc(cc1)N2CCN(Cc3c[nH]c4ncccc34)CC2","inchi_key":"OOEUHRGMLFVKQO-UHFFFAOYSA-N","target":"DRD4","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"6603897","chembl_id":"CHEMBL60518","molregno":90867,"PubChem_ID":6603897,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-750667","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD4","mergeTargets":"DRD4","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K01648091","pert_iname":"LE-300","canonical_smiles":"CN1CCc2c(Cc3ccccc3CC1)[nH]c4ccccc24","inchi_key":"YEWGIGCYIAMFMA-UHFFFAOYSA-N","target":"DRD5","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"4350931","chembl_id":"CHEMBL441618","molregno":100867,"PubChem_ID":4350931,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LE-300","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD1","mergeTargets":"DRD5; DRD1","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K35559145","pert_iname":"levomepromazine","canonical_smiles":"COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1","inchi_key":"VRQVVMDWGGWHTJ-CQSZACIVSA-N","target":"DRD2; DRD3; DRD4","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"45479743","NameAliasMer":"levomepromazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; DRD1; DRD3; DRD4; HRH1","mergeTargets":"DRD2; DRD3; DRD4; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; DRD1; HRH1","Ntar":13,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K51671335","pert_iname":"levosulpiride","canonical_smiles":"CCN1CCC[C@H]1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O","inchi_key":"BGRJTUBHPOOWDU-NSHDSACASA-N","target":"DRD2; DRD3","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"688272","chembl_id":"CHEMBL267044","molregno":4671,"PubChem_ID":688272,"pref_name":"LEVOSULPIRIDE","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"levosulpiride","mergeMOA":"Dopamine receptor antagonist","mergeTargets":"DRD2; DRD3","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K39915878","pert_iname":"loxapine","canonical_smiles":"CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12","inchi_key":"XJGVXQDUIWGIRW-UHFFFAOYSA-N","target":"DRD1; DRD2; DRD3; DRD4; HRH1; HTR2A; HTR2C; HTR6","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"3964","chembl_id":"CHEMBL831","molregno":59519,"PubChem_ID":3964,"DrugBank_ID":"DB00408","pref_name":"LOXAPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1975,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"availability_type":1,"usan_stem":"-pine","usan_stem_definition":"tricyclic compounds","indication_class":"Tranquilizer (minor)","withdrawn_flag":0,"mechanism_of_action":"D2-like dopamine receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"loxapine","MOAclue":"Dopamine receptor antagonist; Dopamine receptor ligand; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist; Dopamine receptor ligand; D2-like dopamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA2B; ADRA2C; ADRB1; CHRM1; CHRM4; CHRM5; DRD1; DRD3; DRD4; HRH1; HRH2; HRH4; HTR1B; HTR1D; HTR1E; HTR3A; HTR5A; HTR6; HTR7; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"DRD1; DRD2; DRD3; DRD4; HRH1; HTR2A; HTR2C; HTR6; ADRA1A; ADRA1B; ADRA2B; ADRA2C; ADRB1; CHRM1; CHRM4; CHRM5; HRH2; HRH4; HTR1B; HTR1D; HTR1E; HTR3A; HTR5A; HTR7; SLC6A2; SLC6A3; SLC6A4","Ntar":27,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K51143828","pert_iname":"lurasidone","canonical_smiles":"O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)c1nsc2ccccc12","inchi_key":"PQXKDMSYBGKCJA-CVTJIBDQSA-N","target":"ADRA2A; ADRA2C; DRD2; HTR1A; HTR2A; HTR7","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","NameAliasMer":"lurasidone","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","t_gn_sym":"ADRA2C; HTR7","mergeTargets":"ADRA2A; ADRA2C; DRD2; HTR1A; HTR2A; HTR7","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism"}
{"pert_id":"BRD-K92984783","pert_iname":"melperone","canonical_smiles":"CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1","inchi_key":"DKMFBWQBDIGMHM-UHFFFAOYSA-N","target":"DRD2; HTR2A","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"15387","chembl_id":"CHEMBL1531134","molregno":955018,"PubChem_ID":15387,"DrugBank_ID":"DB09224","pref_name":"MELPERONE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-perone","usan_stem_definition":"antianxiety agents/neuroleptics (4-fluoro-4-piperidinobutyrophenone derivatives)","withdrawn_flag":0,"NameAliasMer":"melperone","MOAclue":"Serotonin receptor antagonist; Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","mergeTargets":"DRD2; HTR2A","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A14395271","pert_iname":"mesoridazine","canonical_smiles":"CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O","inchi_key":"SLVMESMUVMCQIY-UHFFFAOYSA-N","target":"DRD2; HTR2A","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"4078","chembl_id":"CHEMBL1088","molregno":148004,"PubChem_ID":4078,"DrugBank_ID":"DB00933","pref_name":"MESORIDAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1970,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1965,"availability_type":0,"indication_class":"Antipsychotic","withdrawn_flag":0,"NameAliasMer":"mesoridazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","mergeTargets":"DRD2; HTR2A","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K75641298","pert_iname":"metoclopramide","canonical_smiles":"CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC","inchi_key":"TTWJBBZEZQICBI-UHFFFAOYSA-N","target":"DRD2; HTR3A; HTR4","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"4168","chembl_id":"CHEMBL86","molregno":7736,"PubChem_ID":4168,"DrugBank_ID":"DB01233","pref_name":"METOCLOPRAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1979,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":1,"indication_class":"Anti-Emetic","withdrawn_flag":0,"NameAliasMer":"metoclopramide","MOAclue":"Dopamine receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","t_gn_sym":"ACHE; CHRM1; HTR3A; HTR3B; HTR4","mergeTargets":"DRD2; HTR3A; HTR4; ACHE; CHRM1; HTR3B","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscarinic acetylcholine receptors; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Peptide hormone metabolism; Phospholipid metabolism; Serotonin receptors; Signal Transduction; Signaling by GPCR; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A65280694","pert_iname":"molindone","canonical_smiles":"CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12","inchi_key":"KLPWJLBORRMFGK-UHFFFAOYSA-N","target":"DRD2; HTR2A","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"23897","chembl_id":"CHEMBL460","molregno":3799,"PubChem_ID":23897,"DrugBank_ID":"DB01618","pref_name":"MOLINDONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1974,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1967,"availability_type":1,"indication_class":"Antipsychotic","withdrawn_flag":0,"NameAliasMer":"molindone","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"CHRM1; HRH1","mergeTargets":"DRD2; HTR2A; CHRM1; HRH1","Ntar":4,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Muscarinic acetylcholine receptors; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A71262238","pert_iname":"nafadotride","canonical_smiles":"CCCCN1CCCC1CNC(=O)c1cc(C#N)c2ccccc2c1OC","inchi_key":"IDZASIQMRGPBCQ-UHFFFAOYSA-N","target":"DRD3","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"3408722","chembl_id":"CHEMBL286252","molregno":34432,"PubChem_ID":3408722,"pref_name":"NAFADOTRIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"nafadotride","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD3","mergeTargets":"DRD3","Ntar":1,"isLAD":true,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-M80207679","pert_iname":"nemonapride","canonical_smiles":"CNc1cc(OC)c(cc1Cl)C(=O)N[C@@H]1CCN(Cc2ccccc2)[C@@H]1C.CNc1cc(OC)c(cc1Cl)C(=O)N[C@H]1CCN(Cc2ccccc2)[C@H]1C","inchi_key":"QCYCDKUNJFKYEI-ZVWWNKPMSA-N","target":"DRD2; DRD3","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"4452","chembl_id":"CHEMBL20734","molregno":25298,"PubChem_ID":4452,"pref_name":"NEMONAPRIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-pride","usan_stem_definition":"sulpride derivatives","withdrawn_flag":0,"NameAliasMer":"nemonapride","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD3; DRD4","mergeTargets":"DRD2; DRD3; DRD4","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K47289124","pert_iname":"nemonapride","canonical_smiles":"CNc1cc(OC)c(cc1Cl)C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@@H]2C","inchi_key":"KRVOJOCLBAAKSJ-RDTXWAMCSA-N","target":"DRD2; DRD3","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"4452","chembl_id":"CHEMBL20734","molregno":25298,"PubChem_ID":4452,"pref_name":"NEMONAPRIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-pride","usan_stem_definition":"sulpride derivatives","withdrawn_flag":0,"NameAliasMer":"nemonapride","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD3; DRD4","mergeTargets":"DRD2; DRD3; DRD4","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A66927094","pert_iname":"nemonapride","canonical_smiles":"CNc1cc(OC)c(cc1Cl)C(=O)NC2CCN(Cc3ccccc3)C2C","inchi_key":"KRVOJOCLBAAKSJ-UHFFFAOYSA-N","target":"DRD2; DRD3","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"4452","chembl_id":"CHEMBL20734","molregno":25298,"PubChem_ID":4452,"pref_name":"NEMONAPRIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-pride","usan_stem_definition":"sulpride derivatives","withdrawn_flag":0,"NameAliasMer":"nemonapride","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD3; DRD4","mergeTargets":"DRD2; DRD3; DRD4","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K05181084","pert_iname":"NGB-2904","canonical_smiles":"Clc1cccc(N2CCN(CCCCNC(=O)c3ccc-4c(Cc5ccccc-45)c3)CC2)c1Cl","inchi_key":"YJPWVCIGSHWNON-UHFFFAOYSA-N","target":"DRD3","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"9891901","chembl_id":"CHEMBL300780","molregno":95917,"PubChem_ID":9891901,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NGB-2904","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD3","mergeTargets":"DRD3","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K18895904","pert_iname":"olanzapine","canonical_smiles":"CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12","inchi_key":"KVWDHTXUZHCGIO-UHFFFAOYSA-N","target":"DRD1; DRD2; DRD3; DRD4; HRH1; HTR1A; HTR1B; HTR1D; HTR1E; HTR2A; HTR2C; HTR6; HTR7","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"4585","NameAliasMer":"olanzapine","MOAclue":"Dopamine receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; CHRM1; CHRM4; CHRM5; CYP2C8; DRD1; DRD3; DRD4; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; HRH1; HRH2; HRH4; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR3A; HTR5A; HTR6; HTR7","mergeTargets":"DRD1; DRD2; DRD3; DRD4; HRH1; HTR1A; HTR1B; HTR1D; HTR1E; HTR2A; HTR2C; HTR6; HTR7; ADRA1A; ADRA1B; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; CHRM1; CHRM4; CHRM5; CYP2C8; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; HRH2; HRH4; HTR1F; HTR2B; HTR3A; HTR5A","Ntar":45,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Deubiquitination; Disease; Dopamine receptors; Fatty acid metabolism; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscarinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase I - Functionalization of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transmission across Chemical Synapses; Ub-specific processing proteases; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K85503079","pert_iname":"perospirone","canonical_smiles":"O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(CC1)c1nsc2ccccc12","inchi_key":"FBVFZWUMDDXLLG-HDICACEKSA-N","target":"DRD2; HTR2A","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"115367","NameAliasMer":"perospirone","MOAclue":"Dopamine receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","t_gn_sym":"ADRA1B; ADRA1D; DRD3; DRD4","mergeTargets":"DRD2; HTR2A; ADRA1B; ADRA1D; DRD3; DRD4","Ntar":6,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K10995081","pert_iname":"perphenazine","canonical_smiles":"OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1","inchi_key":"RGCVKNLCSQQDEP-UHFFFAOYSA-N","target":"DRD2","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"4748","chembl_id":"CHEMBL567","molregno":16505,"PubChem_ID":4748,"DrugBank_ID":"DB00850","pref_name":"PERPHENAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1957,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antipsychotic","withdrawn_flag":0,"mechanism_of_action":"Dopamine D2 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"perphenazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Dopamine D2 receptor antagonist","t_gn_sym":"AOX1; CALM1; CALM2; CALM3; DRD1; HRH1; HTR6; HTR7","mergeTargets":"DRD2; AOX1; CALM1; CALM2; CALM3; DRD1; HRH1; HTR6; HTR7","Ntar":9,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); DAG and IP3 signaling; DARPP-32 events; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Dopamine receptors; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Histamine receptors; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RHOBTB3 ATPase cycle; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Sensory Perception; Serotonin receptors; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; Vitamins B6 activation to pyridoxal phosphate; eNOS activation"}
{"pert_id":"BRD-K01292756","pert_iname":"pimozide","canonical_smiles":"Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1","inchi_key":"YVUQSNJEYSNKRX-UHFFFAOYSA-N","target":"DRD2; DRD3; HTR2A","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"16362","chembl_id":"CHEMBL1423","molregno":364141,"PubChem_ID":16362,"DrugBank_ID":"DB01100","pref_name":"PIMOZIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1984,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1967,"availability_type":1,"indication_class":"Antipsychotic","withdrawn_flag":0,"mechanism_of_action":"Dopamine receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"pimozide","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"CACNA1I; CALM1; CALM2; CALM3; DRD3; HRH1; KCNA10; KCNH2","mergeTargets":"DRD2; DRD3; HTR2A; CACNA1I; CALM1; CALM2; CALM3; HRH1; KCNA10; KCNH2","Ntar":10,"isLAD":false,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); DAG and IP3 signaling; DARPP-32 events; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Dopamine receptors; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (q) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Histamine receptors; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Phase 3 - rapid repolarisation; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Potassium Channels; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Sensory Perception; Serotonin receptors; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; Voltage gated Potassium channels; eNOS activation"}
{"pert_id":"BRD-K26801045","pert_iname":"pipamperone","canonical_smiles":"NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N1CCCCC1","inchi_key":"AXKPFOAXAHJUAG-UHFFFAOYSA-N","target":"DRD2; HTR2A","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"4830","chembl_id":"CHEMBL440294","molregno":65538,"PubChem_ID":4830,"DrugBank_ID":"DB09286","pref_name":"PIPAMPERONE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1967,"usan_stem":"-perone","usan_stem_definition":"antianxiety agents/neuroleptics (4-fluoro-4-piperidinobutyrophenone derivatives)","indication_class":"Antipsychotic","withdrawn_flag":0,"NameAliasMer":"pipamperone","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADRA1B; ADRA1D; DRD1; DRD3; DRD4; HRH1; HTR1B; HTR1D; HTR2B","mergeTargets":"DRD2; HTR2A; ADRA1B; ADRA1D; DRD1; DRD3; DRD4; HRH1; HTR1B; HTR1D; HTR2B","Ntar":11,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K19352500","pert_iname":"prochlorperazine","canonical_smiles":"CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1","inchi_key":"WIKYUJGCLQQFNW-UHFFFAOYSA-N","target":"DRD2","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"4917","chembl_id":"CHEMBL728","molregno":37266,"PubChem_ID":4917,"DrugBank_ID":"DB00433","pref_name":"PROCHLORPERAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1956,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Anti-Emetic,Anti-Emetic; Antipsychotic,Antipsychotic; Anti-Emetic","withdrawn_flag":0,"mechanism_of_action":"Dopamine D2 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"prochlorperazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Dopamine D2 receptor antagonist","t_gn_sym":"DRD1; DRD3; DRD4; S100A4","mergeTargets":"DRD2; DRD1; DRD3; DRD4; S100A4","Ntar":5,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K06980535","pert_iname":"promazine","canonical_smiles":"CN(C)CCCN1c2ccccc2Sc2ccccc12","inchi_key":"ZGUGWUXLJSTTMA-UHFFFAOYSA-N","target":"CHRM5; DRD2","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"4926","chembl_id":"CHEMBL564","molregno":16391,"PubChem_ID":4926,"DrugBank_ID":"DB00420","pref_name":"PROMAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1956,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Antipsychotic","withdrawn_flag":0,"NameAliasMer":"promazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; CHRM1; CHRM4; CHRM5; DRD1; DRD3; DRD4; HRH1; PRNP","mergeTargets":"CHRM5; DRD2; ADRA1A; ADRA1B; ADRA1D; CHRM1; CHRM4; DRD1; DRD3; DRD4; HRH1; PRNP","Ntar":12,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Leishmania infection; Leishmania parasite growth and survival; Muscarinic acetylcholine receptors; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Protein localization; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K68867920","pert_iname":"quetiapine","canonical_smiles":"OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12","inchi_key":"URKOMYMAXPYINW-UHFFFAOYSA-N","target":"DRD1; DRD2; HRH1; HTR1A; HTR1D; HTR1E; HTR2A","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"5002","chembl_id":"CHEMBL716","molregno":34234,"PubChem_ID":5002,"DrugBank_ID":"DB01224","pref_name":"QUETIAPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1996,"availability_type":1,"usan_stem":"-tiapine","usan_stem_definition":"antipsychotics (dibenzothiazepine derivatives)","indication_class":"Antipsychotic","withdrawn_flag":0,"NameAliasMer":"quetiapine","MOAclue":"Dopamine receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; DRD1; DRD3; DRD4; HRH1; HTR1B; HTR1D; HTR1E; HTR1F; HTR3A; HTR6; HTR7; SLC6A2","mergeTargets":"DRD1; DRD2; HRH1; HTR1A; HTR1D; HTR1E; HTR2A; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; DRD3; DRD4; HTR1B; HTR1F; HTR3A; HTR6; HTR7; SLC6A2","Ntar":23,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K04111260","pert_iname":"raclopride","canonical_smiles":"CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC","inchi_key":"WAOQONBSWFLFPE-VIFPVBQESA-N","target":"DRD2; DRD3","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"3033769","chembl_id":"CHEMBL8809","molregno":4672,"PubChem_ID":3033769,"DrugBank_ID":"DB12518","pref_name":"RACLOPRIDE","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"usan_stem":"-pride","usan_stem_definition":"sulpride derivatives","indication_class":"Radioactive Agent","withdrawn_flag":0,"NameAliasMer":"raclopride","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD3; INSR","mergeTargets":"DRD2; DRD3; INSR","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; IRS activation; Insulin receptor recycling; Insulin receptor signalling cascade; Intracellular signaling by second messengers; Negative regulation of the PI3K/AKT network; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Signal Transduction; Signal attenuation; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K54094468","pert_iname":"remoxipride","canonical_smiles":"CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC","inchi_key":"GUJRSXAPGDDABA-NSHDSACASA-N","target":"DRD2","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"54477","chembl_id":"CHEMBL22242","molregno":27616,"PubChem_ID":54477,"DrugBank_ID":"DB00409","pref_name":"REMOXIPRIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1990,"oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1985,"availability_type":-2,"usan_stem":"-pride","usan_stem_definition":"sulpride derivatives","indication_class":"Antipsychotic","withdrawn_flag":1,"mechanism_of_action":"Dopamine D2 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Remoxipride binds specifically to the D2 receptor and has little affinity for other central receptors e.g. adrenergic, muscarinic and 5-HT receptors. Therefore, the incidence of adverse effects is less than with other antipsychotics. Dopamine binding to the D2 receptor inhibits the prolactin release from the pituitary into plasma, and therefore, D2 antagonism induces its release.","NameAliasMer":"remoxipride","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Dopamine D2 receptor antagonist","t_gn_sym":"DRD3; DRD4; SIGMAR1","mergeTargets":"DRD2; DRD3; DRD4; SIGMAR1","Ntar":4,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Potential therapeutics for SARS; SARS-CoV Infections; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K53857191","pert_iname":"risperidone","canonical_smiles":"Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12","inchi_key":"RAPZEAPATHNIPO-UHFFFAOYSA-N","target":"ADRA1B; ADRA1A; DRD2; DRD3; DRD4; HRH1; HTR1A; HTR1D; HTR2A; HTR2C","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"5073","chembl_id":"CHEMBL85","molregno":7714,"PubChem_ID":5073,"DrugBank_ID":"DB00734","pref_name":"RISPERIDONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1993,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1989,"availability_type":1,"usan_stem":"-peridone","usan_stem_definition":"antipsychotics (risperidone type)","indication_class":"Neuroleptic","withdrawn_flag":0,"mechanism_of_action":"Dopamine D2 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"risperidone","MOAclue":"Dopamine receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist; Dopamine D2 receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CYP3A5; DRD1; DRD3; DRD4; HRH1; HTR1B; HTR1D; HTR1E; HTR1F; HTR6; HTR7","mergeTargets":"ADRA1B; ADRA1A; DRD2; DRD3; DRD4; HRH1; HTR1A; HTR1D; HTR2A; HTR2C; ADRA1D; ADRA2B; ADRA2C; CYP3A5; DRD1; HTR1B; HTR1E; HTR1F; HTR6; HTR7","Ntar":20,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Aflatoxin activation and detoxification; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Phase I - Functionalization of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Xenobiotics"}
{"pert_id":"BRD-K45435259","pert_iname":"SCH-23390","canonical_smiles":"CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1","inchi_key":"GOTMKOSCLKVOGG-OAHLLOKOSA-N","target":"DRD1; DRD5; HTR2C","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"11957535","chembl_id":"CHEMBL1256645","molregno":705635,"PubChem_ID":11957535,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SCH-23390","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD1; KCNJ4; KCNJ6","mergeTargets":"DRD1; DRD5; HTR2C; KCNJ4; KCNJ6","Ntar":5,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Classical Kir channels; Disease; Dopamine receptors; G alpha (q) signalling events; G alpha (s) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; Leishmania infection; Leishmania parasite growth and survival; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 4 - resting membrane potential; Potassium Channels; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K69116396","pert_iname":"sertindole","canonical_smiles":"Fc1ccc(cc1)-n1cc(C2CCN(CCN3CCNC3=O)CC2)c2cc(Cl)ccc12","inchi_key":"GZKLJWGUPQBVJQ-UHFFFAOYSA-N","target":"DRD2; HTR2A; HTR2C","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","is_touchstone":0,"pubchem_cid":"60149","chembl_id":"CHEMBL12713","molregno":10813,"PubChem_ID":60149,"DrugBank_ID":"DB06144","pref_name":"SERTINDOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1992,"availability_type":-2,"indication_class":"Antipsychotic; Neuroleptic","withdrawn_flag":1,"mechanism_of_action":"Adrenergic receptor alpha-1 antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Sertindole was developed as an antipsychotic drug. It is a potent antagonist at dopamine D2, serotonin 5-HT2, and α1-adrenergic receptors with high affinity. Additionally, Sertindole suppresses potassium channel in the brain and heart. It also induces both autophagy and ROS generation in neuroblastoma cells.","selectivity_comment":"It has high affinity for dopamine D2, serotonin 5-HT2, and α1-adrenergic receptors.","NameAliasMer":"sertindole","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist; Adrenergic receptor alpha-1 antagonist","t_gn_sym":"ADRA1B; ADRA1D; HTR6; KCNH2","mergeTargets":"DRD2; HTR2A; HTR2C; ADRA1B; ADRA1D; HTR6; KCNH2","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Muscle contraction; Neuronal System; Phase 3 - rapid repolarisation; Potassium Channels; Serotonin receptors; Signal Transduction; Signaling by GPCR; Voltage gated Potassium channels"}
{"pert_id":"BRD-K55468218","pert_iname":"spiperone","canonical_smiles":"Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1","inchi_key":"DKGZKTPJOSAWFA-UHFFFAOYSA-N","target":"ADRA1A; DRD2; DRD3; DRD4; HTR1A; HTR2A; HTR7","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"5265","chembl_id":"CHEMBL267930","molregno":4634,"PubChem_ID":5265,"pref_name":"SPIPERONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"usan_stem":"-perone","usan_stem_definition":"antianxiety agents/neuroleptics (4-fluoro-4-piperidinobutyrophenone derivatives)","indication_class":"Antipsychotic","withdrawn_flag":0,"NameAliasMer":"spiperone","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; DRD1; DRD3; DRD4; HTR1D; HTR1F; HTR2B; HTR6; HTR7","mergeTargets":"ADRA1A; DRD2; DRD3; DRD4; HTR1A; HTR2A; HTR7; ADRA1B; ADRA1D; DRD1; HTR1D; HTR1F; HTR2B; HTR6","Ntar":14,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-K94512704","pert_iname":"spiramide","canonical_smiles":"Fc1ccc(OCCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)cc1","inchi_key":"FJUKDAZEABGEIH-UHFFFAOYSA-N","target":"HTR1A; HTR2A","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"68186","chembl_id":"CHEMBL79834","molregno":129410,"PubChem_ID":68186,"pref_name":"SPIRAMIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"spiramide","MOAclue":"Dopamine receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","t_gn_sym":"HTR2B","mergeTargets":"HTR1A; HTR2A; HTR2B","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A10715913","pert_iname":"sulpiride","canonical_smiles":"CCN1CCC(CNC(=O)c2cc(ccc2OC)S(=O)(=O)N)C1","inchi_key":"IAGQNKXBDXVWPR-UHFFFAOYSA-N","target":"DRD2; DRD3; CA7","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"4018928","chembl_id":"CHEMBL1992531","molregno":1313822,"PubChem_ID":4018928,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"sulpiride","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"CA1; CA12; CA3; CA6; CA7; DRD3","mergeTargets":"DRD2; DRD3; CA7; CA1; CA12; CA3; CA6","Ntar":7,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Dopamine receptors; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; O2/CO2 exchange in erythrocytes; Reversible hydration of carbon dioxide; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transport of small molecules"}
{"pert_id":"BRD-A55272860","pert_iname":"sulpiride","canonical_smiles":"CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O","inchi_key":"BGRJTUBHPOOWDU-UHFFFAOYSA-N","target":"DRD2; DRD3; CA7","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"4018928","chembl_id":"CHEMBL1992531","molregno":1313822,"PubChem_ID":4018928,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"sulpiride","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"CA1; CA12; CA3; CA6; CA7; DRD3","mergeTargets":"DRD2; DRD3; CA7; CA1; CA12; CA3; CA6","Ntar":7,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Dopamine receptors; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; O2/CO2 exchange in erythrocytes; Reversible hydration of carbon dioxide; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transport of small molecules"}
{"pert_id":"BRD-A84481105","pert_iname":"thioridazine","canonical_smiles":"CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1","inchi_key":"KLBQZWRITKRQQV-UHFFFAOYSA-N","target":"DRD1; DRD2; HTR2A; HTR2C","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"5452","chembl_id":"CHEMBL479","molregno":5970,"PubChem_ID":5452,"DrugBank_ID":"DB00679","pref_name":"THIORIDAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1962,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":-2,"indication_class":"Antipsychotic; Sedative-Hypnotic,Sedative-Hypnotic; Antipsychotic","withdrawn_flag":1,"mechanism_of_action":"D2-like dopamine receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"thioridazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist; D2-like dopamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; CHRNA7; DRD1; HRH1; HTR1E; HTR6; HTR7; KCNH2; MALT1","mergeTargets":"DRD1; DRD2; HTR2A; HTR2C; ADRA1A; ADRA1B; CHRNA7; HRH1; HTR1E; HTR6; HTR7; KCNH2; MALT1","Ntar":13,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Acetylcholine binding and downstream events; Activation of NF-kappaB in B cells; Adaptive Immune System; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Histamine receptors; Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania parasite growth and survival; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 3 - rapid repolarisation; Postsynaptic nicotinic acetylcholine receptors; Potassium Channels; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by the B Cell Receptor (BCR); TCR signaling; Transmission across Chemical Synapses; Voltage gated Potassium channels"}
{"pert_id":"BRD-K97309399","pert_iname":"thiothixene","canonical_smiles":"CN(C)S(=O)(=O)c1ccc2Sc3ccccc3C(=C/CCN3CCN(C)CC3)c2c1","inchi_key":"GFBKORZTTCHDGY-UFWORHAWSA-N","target":"HTR2A","MOA":"Dopamine receptor antagonist","is_touchstone":0,"pubchem_cid":"6444849","NameAliasMer":"thiothixene","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD1; HRH1","mergeTargets":"HTR2A; DRD1; HRH1","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K55070890","pert_iname":"thiothixene","canonical_smiles":"CN(C)S(=O)(=O)c1ccc2Sc3ccccc3C(=CCCN3CCNCC3)c2c1","inchi_key":"NIOGWJDNUIUWFG-WSVATBPTSA-N","target":"HTR2A","MOA":"Dopamine receptor antagonist","is_touchstone":0,"pubchem_cid":"6444849","NameAliasMer":"thiothixene","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD1; HRH1","mergeTargets":"HTR2A; DRD1; HRH1","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K57432881","pert_iname":"tiapride","canonical_smiles":"CCN(CC)CCNC(=O)c1cc(ccc1OC)S(C)(=O)=O","inchi_key":"JTVPZMFULRWINT-UHFFFAOYSA-N","target":"DRD2; DRD3","MOA":"Dopamine receptor antagonist","is_touchstone":0,"pubchem_cid":"5702214","NameAliasMer":"tiapride","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ADRA1B; ADRA1D; ADRA2B; ADRA2C; DRD3; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; HTR6; HTR7; SCN10A","mergeTargets":"DRD2; DRD3; ADRA1B; ADRA1D; ADRA2B; ADRA2C; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; HTR6; HTR7; SCN10A","Ntar":20,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Axon guidance; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Interaction between L1 and Ankyrins; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 0 - rapid depolarisation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K89732114","pert_iname":"trifluoperazine","canonical_smiles":"CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1","inchi_key":"ZEWQUBUPAILYHI-UHFFFAOYSA-N","target":"DRD2","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"5566","chembl_id":"CHEMBL422","molregno":1325,"PubChem_ID":5566,"DrugBank_ID":"DB00831","pref_name":"TRIFLUOPERAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1959,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antipsychotic; Sedative-Hypnotic","withdrawn_flag":0,"NameAliasMer":"trifluoperazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"ABCG2; ADCY10; ADRA1A; ANXA7; CALM1; CALM2; CALM3; CALY; CAMK2A; DHCR24; DRD4; EBP; EBPL; HRH1; MYLK3; S100A4; SCN4A; SCN9A; SEC23IP; TNNC1","mergeTargets":"DRD2; ABCG2; ADCY10; ADRA1A; ANXA7; CALM1; CALM2; CALM3; CALY; CAMK2A; DHCR24; DRD4; EBP; EBPL; HRH1; MYLK3; S100A4; SCN4A; SCN9A; SEC23IP; TNNC1","Ntar":21,"isLAD":false,"Target_pathway":"Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Asparagine N-linked glycosylation; Assembly and cell surface presentation of NMDA receptors; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; COPII-mediated vesicle transport; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Cholesterol biosynthesis via desmosterol; Cholesterol biosynthesis via lathosterol; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Dopamine receptors; Downstream signaling events of B Cell Receptor (BCR); ER to Golgi Anterograde Transport; ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Glycogen breakdown (glycogenolysis); Glycogen metabolism; HSF1-dependent transactivation; Hedgehog 'off' state; Heme biosynthesis; Heme degradation; Hemostasis; Histamine receptors; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Interaction between L1 and Ankyrins; Interferon Signaling; Interferon gamma signaling; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Iron uptake and transport; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Hedgehog; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Striated Muscle Contraction; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Trafficking of AMPA receptors; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; eNOS activation"}
{"pert_id":"BRD-K63675182","pert_iname":"triflupromazine","canonical_smiles":"CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F","inchi_key":"XSCGXQMFQXDFCW-UHFFFAOYSA-N","target":"DRD2; HTR2B","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"5568","chembl_id":"CHEMBL570","molregno":16584,"PubChem_ID":5568,"DrugBank_ID":"DB00508","pref_name":"TRIFLUPROMAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1957,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Antipsychotic","withdrawn_flag":0,"mechanism_of_action":"Dopamine D2 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"triflupromazine","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Dopamine D2 receptor antagonist","t_gn_sym":"CHRM1; CHRNA7; DRD1; HTR2B","mergeTargets":"DRD2; HTR2B; CHRM1; CHRNA7; DRD1","Ntar":5,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Acetylcholine binding and downstream events; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Muscarinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K70281171","pert_iname":"U-99194","canonical_smiles":"CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1","inchi_key":"UOLJKAPABHXFRE-UHFFFAOYSA-N","target":"DRD3","MOA":"Dopamine receptor antagonist","is_touchstone":1,"pubchem_cid":"11957713","chembl_id":"CHEMBL1256838","molregno":705831,"PubChem_ID":11957713,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"U-99194","MOAclue":"Dopamine receptor antagonist","mergeMOA":"Dopamine receptor antagonist","t_gn_sym":"DRD3","mergeTargets":"DRD3","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K74865981","pert_iname":"YM-09151-2","canonical_smiles":"CNc1cc(OC)c(cc1Cl)C(=O)N[C@H]1CCN(Cc2ccccc2)[C@H]1C","inchi_key":"KRVOJOCLBAAKSJ-KSSFIOAISA-N","target":"DRD2; DRD3","MOA":"Dopamine receptor antagonist","is_touchstone":0,"pubchem_cid":"9952220","chembl_id":"CHEMBL274491","molregno":124161,"PubChem_ID":9952220,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"YM-09151-2","mergeMOA":"Dopamine receptor antagonist","mergeTargets":"DRD2; DRD3","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K29582115","pert_iname":"ziprasidone","canonical_smiles":"Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12","inchi_key":"MVWVFYHBGMAFLY-UHFFFAOYSA-N","target":"DRD2; HRH1; HTR1A; HTR1B; HTR1D; HTR1E; HTR2A; HTR2C; HTR7","MOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"60854","chembl_id":"CHEMBL708","molregno":33664,"PubChem_ID":60854,"DrugBank_ID":"DB00246","pref_name":"ZIPRASIDONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2001,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1994,"availability_type":1,"usan_stem":"-sidone","usan_stem_definition":"antipsychotic with binding activity on serotonin (5HT2A) and dopamine (D2) receptors","indication_class":"Antipsychotic","withdrawn_flag":0,"NameAliasMer":"ziprasidone","MOAclue":"Dopamine receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Dopamine receptor antagonist; Serotonin receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; DRD1; DRD3; DRD4; HRH1; HTR1B; HTR1D; HTR1E; HTR3A; HTR6; HTR7; SLC6A4","mergeTargets":"DRD2; HRH1; HTR1A; HTR1B; HTR1D; HTR1E; HTR2A; HTR2C; HTR7; ADRA1A; ADRA1B; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; DRD1; DRD3; DRD4; HTR3A; HTR6; SLC6A4","Ntar":22,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A83255679","pert_iname":"BRD-A83255679","canonical_smiles":"Brc1cc2OCOc2cc1C3Nc4ccccc4C5C=CCC53","inchi_key":"YOLTZIVRJAPVPH-UHFFFAOYSA-N","target":"GPER1","MOA":"Estrogen receptor antagonist","is_touchstone":0,"pubchem_cid":"3136844","chembl_id":"CHEMBL1540742","molregno":964626,"PubChem_ID":3136844,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-A83255679","mergeMOA":"Estrogen receptor antagonist","mergeTargets":"GPER1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K04218075","pert_iname":"clomifene","canonical_smiles":"CCN(CC)CCOc1ccc(cc1)/C(=C(/Cl)c2ccccc2)/c3ccccc3","inchi_key":"GKIRPKYJQBWNGO-OCEACIFDSA-N","target":"ESR1","MOA":"Estrogen receptor antagonist","is_touchstone":0,"pubchem_cid":"2800","chembl_id":"CHEMBL2355051","molregno":1532240,"PubChem_ID":2800,"DrugBank_ID":"DB00882","pref_name":"CLOMIPHENE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1967,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":1,"indication_class":"Anti-Estrogen","withdrawn_flag":0,"NameAliasMer":"clomifene","MOAclue":"Estrogen receptor antagonist","mergeMOA":"Estrogen receptor antagonist","t_gn_sym":"AR; ESR1; SHBG","mergeTargets":"ESR1; AR; SHBG","Ntar":3,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases"}
{"pert_id":"BRD-K29950728","pert_iname":"clomifene","canonical_smiles":"CCN(CC)CCOc1ccc(cc1)C(=C(/Cl)c1ccccc1)c1ccccc1","inchi_key":"GKIRPKYJQBWNGO-QPLCGJKRSA-N","target":"ESR1","MOA":"Estrogen receptor antagonist","is_touchstone":0,"pubchem_cid":"2800","chembl_id":"CHEMBL2355051","molregno":1532240,"PubChem_ID":2800,"DrugBank_ID":"DB00882","pref_name":"CLOMIPHENE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1967,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":1,"indication_class":"Anti-Estrogen","withdrawn_flag":0,"NameAliasMer":"clomifene","MOAclue":"Estrogen receptor antagonist","mergeMOA":"Estrogen receptor antagonist","t_gn_sym":"AR; ESR1; SHBG","mergeTargets":"ESR1; AR; SHBG","Ntar":3,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases"}
{"pert_id":"BRD-K91328526","pert_iname":"clomifene","canonical_smiles":"CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c1ccccc1)c1ccccc1","inchi_key":"GKIRPKYJQBWNGO-UHFFFAOYSA-N","target":"ESR1","MOA":"Estrogen receptor antagonist","is_touchstone":0,"pubchem_cid":"2800","chembl_id":"CHEMBL2355051","molregno":1532240,"PubChem_ID":2800,"DrugBank_ID":"DB00882","pref_name":"CLOMIPHENE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1967,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":1,"indication_class":"Anti-Estrogen","withdrawn_flag":0,"NameAliasMer":"clomifene","MOAclue":"Estrogen receptor antagonist","mergeMOA":"Estrogen receptor antagonist","t_gn_sym":"AR; ESR1; SHBG","mergeTargets":"ESR1; AR; SHBG","Ntar":3,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases"}
{"pert_id":"BRD-K21401044","pert_iname":"danazol","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@H]1CC[C@@]2(O)C#C","inchi_key":"POZRVZJJTULAOH-AAPKDCIVSA-N","target":"ESR1; GNRHR","MOA":"Estrogen receptor antagonist; Progesterone receptor agonist","is_touchstone":0,"pubchem_cid":"28417","chembl_id":"CHEMBL1479","molregno":405364,"PubChem_ID":28417,"DrugBank_ID":"DB01406","pref_name":"DANAZOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1976,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1968,"availability_type":1,"indication_class":"Anterior Pituitary Suppressant","withdrawn_flag":0,"mechanism_of_action":"Androgen Receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"danazol","MOAclue":"Estrogen receptor antagonist; Progesterone receptor agonist","mergeMOA":"Estrogen receptor antagonist; Progesterone receptor agonist; Androgen Receptor agonist","t_gn_sym":"AR; CCL2; CYP2C8; ESR1; GNRHR; GNRHR2; PGR; PLG; PROS1; SERPINA6; SERPINC1; SERPING1; SHBG; TNF","mergeTargets":"ESR1; GNRHR; AR; CCL2; CYP2C8; GNRHR2; PGR; PLG; PROS1; SERPINA6; SERPINC1; SERPING1; SHBG; TNF","Ntar":14,"isLAD":true,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of Matrix Metalloproteinases; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Common Pathway of Fibrin Clot Formation; Complement cascade; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Death Receptor Signalling; Defective SERPING1 causes hereditary angioedema; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Degradation of the extracellular matrix; Deubiquitination; Developmental Biology; Disease; Diseases of hemostasis; Diseases of signal transduction by growth factor receptors and second messengers; Dissolution of Fibrin Clot; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Extracellular matrix organization; Fatty acid metabolism; Formation of Fibrin Clot (Clotting Cascade); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; Hormone ligand-binding receptors; Immune System; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PERK regulates gene expression; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of Complement cascade; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of RUNX2 expression and activity; Regulation of TNFR1 signaling; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Response to elevated platelet cytosolic Ca2+; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Ub-specific processing proteases; Unfolded Protein Response (UPR); Xenobiotics"}
{"pert_id":"BRD-A92537424","pert_iname":"danazol","canonical_smiles":"C[C@]12CCC3C(CCC4=Cc5oncc5C[C@]34C)C1CC[C@@]2(O)C#C","inchi_key":"POZRVZJJTULAOH-GSQPBCFPSA-N","target":"ESR1; GNRHR","MOA":"Estrogen receptor antagonist; Progesterone receptor agonist","is_touchstone":0,"pubchem_cid":"28417","chembl_id":"CHEMBL1479","molregno":405364,"PubChem_ID":28417,"DrugBank_ID":"DB01406","pref_name":"DANAZOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1976,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1968,"availability_type":1,"indication_class":"Anterior Pituitary Suppressant","withdrawn_flag":0,"mechanism_of_action":"Androgen Receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"danazol","MOAclue":"Estrogen receptor antagonist; Progesterone receptor agonist","mergeMOA":"Estrogen receptor antagonist; Progesterone receptor agonist; Androgen Receptor agonist","t_gn_sym":"AR; CCL2; CYP2C8; ESR1; GNRHR; GNRHR2; PGR; PLG; PROS1; SERPINA6; SERPINC1; SERPING1; SHBG; TNF","mergeTargets":"ESR1; GNRHR; AR; CCL2; CYP2C8; GNRHR2; PGR; PLG; PROS1; SERPINA6; SERPINC1; SERPING1; SHBG; TNF","Ntar":14,"isLAD":true,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of Matrix Metalloproteinases; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Common Pathway of Fibrin Clot Formation; Complement cascade; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Death Receptor Signalling; Defective SERPING1 causes hereditary angioedema; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Degradation of the extracellular matrix; Deubiquitination; Developmental Biology; Disease; Diseases of hemostasis; Diseases of signal transduction by growth factor receptors and second messengers; Dissolution of Fibrin Clot; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Extracellular matrix organization; Fatty acid metabolism; Formation of Fibrin Clot (Clotting Cascade); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; Hormone ligand-binding receptors; Immune System; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PERK regulates gene expression; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of Complement cascade; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of RUNX2 expression and activity; Regulation of TNFR1 signaling; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Response to elevated platelet cytosolic Ca2+; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Ub-specific processing proteases; Unfolded Protein Response (UPR); Xenobiotics"}
{"pert_id":"BRD-K48970916","pert_iname":"danazol","canonical_smiles":"C[C@@]12CC[C@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@@H]2CC[C@@]1(O)C#C","inchi_key":"POZRVZJJTULAOH-LHZXLZLDSA-N","target":"ESR1; GNRHR","MOA":"Estrogen receptor antagonist; Progesterone receptor agonist","is_touchstone":0,"pubchem_cid":"28417","chembl_id":"CHEMBL1479","molregno":405364,"PubChem_ID":28417,"DrugBank_ID":"DB01406","pref_name":"DANAZOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1976,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1968,"availability_type":1,"indication_class":"Anterior Pituitary Suppressant","withdrawn_flag":0,"mechanism_of_action":"Androgen Receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"danazol","MOAclue":"Estrogen receptor antagonist; Progesterone receptor agonist","mergeMOA":"Estrogen receptor antagonist; Progesterone receptor agonist; Androgen Receptor agonist","t_gn_sym":"AR; CCL2; CYP2C8; ESR1; GNRHR; GNRHR2; PGR; PLG; PROS1; SERPINA6; SERPINC1; SERPING1; SHBG; TNF","mergeTargets":"ESR1; GNRHR; AR; CCL2; CYP2C8; GNRHR2; PGR; PLG; PROS1; SERPINA6; SERPINC1; SERPING1; SHBG; TNF","Ntar":14,"isLAD":true,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of Matrix Metalloproteinases; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Common Pathway of Fibrin Clot Formation; Complement cascade; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Death Receptor Signalling; Defective SERPING1 causes hereditary angioedema; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Degradation of the extracellular matrix; Deubiquitination; Developmental Biology; Disease; Diseases of hemostasis; Diseases of signal transduction by growth factor receptors and second messengers; Dissolution of Fibrin Clot; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Extracellular matrix organization; Fatty acid metabolism; Formation of Fibrin Clot (Clotting Cascade); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; Hormone ligand-binding receptors; Immune System; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PERK regulates gene expression; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of Complement cascade; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of RUNX2 expression and activity; Regulation of TNFR1 signaling; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Response to elevated platelet cytosolic Ca2+; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Ub-specific processing proteases; Unfolded Protein Response (UPR); Xenobiotics"}
{"pert_id":"BRD-A20243730","pert_iname":"danazol","canonical_smiles":"CC12CCC3C(CCC4=Cc5oncc5CC34C)C2CCC1(O)C#C","inchi_key":"POZRVZJJTULAOH-UHFFFAOYSA-N","target":"ESR1; GNRHR","MOA":"Estrogen receptor antagonist; Progesterone receptor agonist","is_touchstone":0,"pubchem_cid":"28417","chembl_id":"CHEMBL1479","molregno":405364,"PubChem_ID":28417,"DrugBank_ID":"DB01406","pref_name":"DANAZOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1976,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1968,"availability_type":1,"indication_class":"Anterior Pituitary Suppressant","withdrawn_flag":0,"mechanism_of_action":"Androgen Receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"danazol","MOAclue":"Estrogen receptor antagonist; Progesterone receptor agonist","mergeMOA":"Estrogen receptor antagonist; Progesterone receptor agonist; Androgen Receptor agonist","t_gn_sym":"AR; CCL2; CYP2C8; ESR1; GNRHR; GNRHR2; PGR; PLG; PROS1; SERPINA6; SERPINC1; SERPING1; SHBG; TNF","mergeTargets":"ESR1; GNRHR; AR; CCL2; CYP2C8; GNRHR2; PGR; PLG; PROS1; SERPINA6; SERPINC1; SERPING1; SHBG; TNF","Ntar":14,"isLAD":true,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of Matrix Metalloproteinases; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Common Pathway of Fibrin Clot Formation; Complement cascade; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Death Receptor Signalling; Defective SERPING1 causes hereditary angioedema; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Degradation of the extracellular matrix; Deubiquitination; Developmental Biology; Disease; Diseases of hemostasis; Diseases of signal transduction by growth factor receptors and second messengers; Dissolution of Fibrin Clot; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Extracellular matrix organization; Fatty acid metabolism; Formation of Fibrin Clot (Clotting Cascade); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; Hormone ligand-binding receptors; Immune System; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PERK regulates gene expression; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of Complement cascade; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of RUNX2 expression and activity; Regulation of TNFR1 signaling; Removal of aminoterminal propeptides from gamma-carboxylated proteins; Response to elevated platelet cytosolic Ca2+; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Ub-specific processing proteases; Unfolded Protein Response (UPR); Xenobiotics"}
{"pert_id":"BRD-A17828570","pert_iname":"fulvestrant","canonical_smiles":"C[C@]12CC[C@H]3[C@@H]([C@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31","inchi_key":"VWUXBMIQPBEWFH-OWGSCINVSA-N","target":"ESR1","MOA":"Estrogen receptor antagonist","is_touchstone":0,"pubchem_cid":"73707501","NameAliasMer":"fulvestrant","MOAclue":"Estrogen receptor antagonist","mergeMOA":"Estrogen receptor antagonist","t_gn_sym":"CCND1; EPHX2; ESR1; ESR2; ESRRA; GPER1; RB1","mergeTargets":"ESR1; CCND1; EPHX2; ESR2; ESRRA; GPER1; RB1","Ntar":7,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Aberrant regulation of mitotic exit in cancer due to RB1 defects; Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); Condensation of Prophase Chromosomes; Constitutive Signaling by Aberrant PI3K in Cancer; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DNA Damage/Telomere Stress Induced Senescence; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Defective translocation of RB1 mutants to the nucleus; Deubiquitination; Disease; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; E2F mediated regulation of DNA replication; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Fatty acid metabolism; Formation of Senescence-Associated Heterochromatin Foci (SAHF); G alpha (i) signalling events; G1 Phase; G1/S Transition; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; M Phase; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; Mitotic Prophase; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Oncogene Induced Senescence; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTK6 Regulates Cell Cycle; Peptide ligand-binding receptors; Peroxisomal protein import; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Protein localization; RMTs methylate histone arginines; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Regulation of RUNX1 Expression and Activity; Regulation of RUNX2 expression and activity; Regulation of lipid metabolism by PPARalpha; Regulation of mitotic cell cycle; Replication of the SARS-CoV-1 genome; Replication of the SARS-CoV-2 genome; S Phase; SARS-CoV Infections; SARS-CoV-1 Genome Replication and Transcription; SARS-CoV-1 Infection; SARS-CoV-2 Genome Replication and Transcription; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ubiquitin-dependent degradation of Cyclin D"}
{"pert_id":"BRD-A90490067","pert_iname":"fulvestrant","canonical_smiles":"CC12CCC3C(C2CCC1O)C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34","inchi_key":"VWUXBMIQPBEWFH-UHFFFAOYSA-N","target":"ESR1","MOA":"Estrogen receptor antagonist","is_touchstone":0,"pubchem_cid":"73707501","NameAliasMer":"fulvestrant","MOAclue":"Estrogen receptor antagonist","mergeMOA":"Estrogen receptor antagonist","t_gn_sym":"CCND1; EPHX2; ESR1; ESR2; ESRRA; GPER1; RB1","mergeTargets":"ESR1; CCND1; EPHX2; ESR2; ESRRA; GPER1; RB1","Ntar":7,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Aberrant regulation of mitotic exit in cancer due to RB1 defects; Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); Condensation of Prophase Chromosomes; Constitutive Signaling by Aberrant PI3K in Cancer; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DNA Damage/Telomere Stress Induced Senescence; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Defective translocation of RB1 mutants to the nucleus; Deubiquitination; Disease; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; E2F mediated regulation of DNA replication; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Fatty acid metabolism; Formation of Senescence-Associated Heterochromatin Foci (SAHF); G alpha (i) signalling events; G1 Phase; G1/S Transition; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; M Phase; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; Mitotic Prophase; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Oncogene Induced Senescence; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTK6 Regulates Cell Cycle; Peptide ligand-binding receptors; Peroxisomal protein import; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Protein localization; RMTs methylate histone arginines; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Regulation of RUNX1 Expression and Activity; Regulation of RUNX2 expression and activity; Regulation of lipid metabolism by PPARalpha; Regulation of mitotic cell cycle; Replication of the SARS-CoV-1 genome; Replication of the SARS-CoV-2 genome; S Phase; SARS-CoV Infections; SARS-CoV-1 Genome Replication and Transcription; SARS-CoV-1 Infection; SARS-CoV-2 Genome Replication and Transcription; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ubiquitin-dependent degradation of Cyclin D"}
{"pert_id":"BRD-K63828191","pert_iname":"raloxifene","canonical_smiles":"Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1","inchi_key":"GZUITABIAKMVPG-UHFFFAOYSA-N","target":"ESR1; ESR2","MOA":"Estrogen receptor antagonist; Selective estrogen receptor modulator","is_touchstone":1,"pubchem_cid":"5035","chembl_id":"CHEMBL81","molregno":6914,"PubChem_ID":5035,"DrugBank_ID":"DB00481","pref_name":"RALOXIFENE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1988,"availability_type":1,"usan_stem":"-ifene","usan_stem_definition":"antiestrogens of the clomifene and tamoxifen groups","indication_class":"Anti-Estrogen","withdrawn_flag":0,"NameAliasMer":"raloxifene","MOAclue":"Estrogen receptor antagonist; Selective estrogen receptor modulator (SERM)","mergeMOA":"Estrogen receptor antagonist; Selective estrogen receptor modulator; Selective estrogen receptor modulator (SERM)","t_gn_sym":"ACVRL1; AOX1; BGLAP; EBP; ENG; ESR1; ESR2; PTGR1; RAC1; SERPINB9; SHBG; TFF1","mergeTargets":"ESR1; ESR2; ACVRL1; AOX1; BGLAP; EBP; ENG; PTGR1; RAC1; SERPINB9; SHBG; TFF1","Ntar":12,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Activation of RAC1; Activation of RAC1 downstream of NMDARs; Adaptive Immune System; Arachidonic acid metabolism; Axon guidance; Beta-catenin independent WNT signaling; Biosynthesis of specialized proresolving mediators (SPMs); CD28 co-stimulation; CD28 dependent Vav1 pathway; Cell death signalling via NRAGE, NRIF and NADE; Cholesterol biosynthesis; Cholesterol biosynthesis via desmosterol; Cholesterol biosynthesis via lathosterol; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; DAP12 interactions; DAP12 signaling; DCC mediated attractive signaling; DSCAM interactions; Death Receptor Signalling; Deubiquitination; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; EPHB-mediated forward signaling; ESR-mediated signaling; Ephrin signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; FCGR3A-mediated phagocytosis; Factors involved in megakaryocyte development and platelet production; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; GPVI-mediated activation cascade; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; HIV Infection; Hemostasis; Host Interactions of HIV factors; Immune System; Inactivation of CDC42 and RAC1; Infectious disease; Innate Immune System; Intracellular signaling by second messengers; Killing mechanisms; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; MAPK family signaling cascades; MAPK6/MAPK4 signaling; MET activates RAP1 and RAC1; MET promotes cell motility; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; NRAGE signals death through JNK; NTRK2 activates RAC1; Nef and signal transduction; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PCP/CE pathway; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Parasite infection; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Post-translational protein modification; RAC1 GTPase cycle; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RHO GTPases activate CIT; RHO GTPases activate IQGAPs; RHO GTPases activate KTN1; RHO GTPases activate PAKs; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Regulation of actin dynamics for phagocytic cup formation; Removal of aminoterminal propeptides from gamma-carboxylated proteins; SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sema3A PAK dependent Axon repulsion; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by BMP; Signaling by ERBB4; Signaling by MET; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The role of Nef in HIV-1 replication and disease pathogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Vitamins B6 activation to pyridoxal phosphate; WNT5:FZD7-mediated leishmania damping; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K04210847","pert_iname":"tamoxifen","canonical_smiles":"CC/C(=C(c1ccc(O)cc1)/c2ccc(OCCN(C)C)cc2)/c3ccccc3","inchi_key":"TXUZVZSFRXZGTL-QPLCGJKRSA-N","target":"ESR1; ESR2","MOA":"Estrogen receptor antagonist; Selective estrogen receptor modulator","is_touchstone":1,"pubchem_cid":"2733526","chembl_id":"CHEMBL83","molregno":6968,"PubChem_ID":2733526,"DrugBank_ID":"DB00675","pref_name":"TAMOXIFEN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1977,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"indication_class":"Anti-Estrogen","withdrawn_flag":0,"NameAliasMer":"tamoxifen","MOAclue":"Estrogen receptor antagonist; Selective estrogen receptor modulator (SERM)","mergeMOA":"Estrogen receptor antagonist; Selective estrogen receptor modulator; Selective estrogen receptor modulator (SERM)","t_gn_sym":"ABCB1; ABCG2; AR; BGLAP; CCND1; CTSD; CYP2C9; CYP3A5; EBP; EBPL; ERBB2; ESR1; ESR2; ESRRG; FMO1; FMO2; FMO3; FMO4; FMO5; GPER1; IGFBP5; KCNH2; NCOR1; NCOR2; NR1I2; ODC1; PRKCA; PRKCB; PRKCE; PRKCG; PRKCI; PRKCZ; SHBG; TGFA; UGT1A4","mergeTargets":"ESR1; ESR2; ABCB1; ABCG2; AR; BGLAP; CCND1; CTSD; CYP2C9; CYP3A5; EBP; EBPL; ERBB2; ESRRG; FMO1; FMO2; FMO3; FMO4; FMO5; GPER1; IGFBP5; KCNH2; NCOR1; NCOR2; NR1I2; ODC1; PRKCA; PRKCB; PRKCE; PRKCG; PRKCI; PRKCZ; SHBG; TGFA; UGT1A4","Ntar":35,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Acetylcholine regulates insulin secretion; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of HOX genes during differentiation; Activation of NF-kappaB in B cells; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Adaptive Immune System; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Asparagine N-linked glycosylation; Axon guidance; Beta-catenin independent WNT signaling; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPII-mediated vesicle transport; CYP2E1 reactions; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cardiac conduction; Cargo concentration in the ER; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Cholesterol biosynthesis via desmosterol; Cholesterol biosynthesis via lathosterol; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Collagen degradation; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Constitutive Signaling by Overexpressed ERBB2; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DAG and IP3 signaling; Death Receptor Signalling; Defective FMO3 causes TMAU; Defective UGT1A4 causes hyperbilirubinemia; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of the extracellular matrix; Depolymerisation of the Nuclear Lamina; Deubiquitination; Developmental Biology; Disease; Diseases of metabolism; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Downstream signaling events of B Cell Receptor (BCR); Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ER to Golgi Anterograde Transport; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Effects of PIP2 hydrolysis; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Estrogen-stimulated signaling through PRKCZ; Extra-nuclear estrogen signaling; Extracellular matrix organization; FMO oxidises nucleophiles; Fatty acid metabolism; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; G1 Phase; G1/S Transition; GAB1 signalosome; GPCR downstream signalling; GPCR ligand binding; GPVI-mediated activation cascade; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme biosynthesis; Heme degradation; Heme signaling; Hemostasis; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Integration of energy metabolism; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Iron uptake and transport; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MHC class II antigen presentation; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of polyamines; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; Mitotic Prophase; Muscle contraction; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Notch-HLH transcription pathway; Nuclear Envelope Breakdown; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PCP/CE pathway; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PLCG1 events in ERBB2 signaling; PPARA activates gene expression; PTK6 Regulates Cell Cycle; Peptide hormone metabolism; Peptide ligand-binding receptors; Pervasive developmental disorders; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Platelet activation, signaling and aggregation; Post-translational protein modification; Post-translational protein phosphorylation; Potassium Channels; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases activate PKNs; RMTs methylate histone arginines; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of KIT signaling; Regulation of MECP2 expression and activity; Regulation of RUNX1 Expression and Activity; Regulation of RUNX2 expression and activity; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of ornithine decarboxylase (ODC); Removal of aminoterminal propeptides from gamma-carboxylated proteins; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; Response to elevated platelet cytosolic Ca2+; Role of phospholipids in phagocytosis; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Sensory Perception; Signal Transduction; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Syndecan interactions; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); The phototransduction cascade; Tight junction interactions; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by MECP2; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Transport of small molecules; Transport to the Golgi and subsequent modification; Ub-specific processing proteases; Ubiquitin-dependent degradation of Cyclin D; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; Visual phototransduction; Voltage gated Potassium channels; WNT5A-dependent internalization of FZD4; Xenobiotics; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K93754473","pert_iname":"tamoxifen","canonical_smiles":"CCC(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1","inchi_key":"NKANXQFJJICGDU-QPLCGJKRSA-N","target":"ESR1; ESR2","MOA":"Estrogen receptor antagonist; Selective estrogen receptor modulator","is_touchstone":1,"pubchem_cid":"2733526","chembl_id":"CHEMBL83","molregno":6968,"PubChem_ID":2733526,"DrugBank_ID":"DB00675","pref_name":"TAMOXIFEN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1977,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"indication_class":"Anti-Estrogen","withdrawn_flag":0,"NameAliasMer":"tamoxifen","MOAclue":"Estrogen receptor antagonist; Selective estrogen receptor modulator (SERM)","mergeMOA":"Estrogen receptor antagonist; Selective estrogen receptor modulator; Selective estrogen receptor modulator (SERM)","t_gn_sym":"ABCB1; ABCG2; AR; BGLAP; CCND1; CTSD; CYP2C9; CYP3A5; EBP; EBPL; ERBB2; ESR1; ESR2; ESRRG; FMO1; FMO2; FMO3; FMO4; FMO5; GPER1; IGFBP5; KCNH2; NCOR1; NCOR2; NR1I2; ODC1; PRKCA; PRKCB; PRKCE; PRKCG; PRKCI; PRKCZ; SHBG; TGFA; UGT1A4","mergeTargets":"ESR1; ESR2; ABCB1; ABCG2; AR; BGLAP; CCND1; CTSD; CYP2C9; CYP3A5; EBP; EBPL; ERBB2; ESRRG; FMO1; FMO2; FMO3; FMO4; FMO5; GPER1; IGFBP5; KCNH2; NCOR1; NCOR2; NR1I2; ODC1; PRKCA; PRKCB; PRKCE; PRKCG; PRKCI; PRKCZ; SHBG; TGFA; UGT1A4","Ntar":35,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Acetylcholine regulates insulin secretion; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of HOX genes during differentiation; Activation of NF-kappaB in B cells; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Adaptive Immune System; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Asparagine N-linked glycosylation; Axon guidance; Beta-catenin independent WNT signaling; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPII-mediated vesicle transport; CYP2E1 reactions; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cardiac conduction; Cargo concentration in the ER; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Cholesterol biosynthesis via desmosterol; Cholesterol biosynthesis via lathosterol; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Collagen degradation; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Constitutive Signaling by Overexpressed ERBB2; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DAG and IP3 signaling; Death Receptor Signalling; Defective FMO3 causes TMAU; Defective UGT1A4 causes hyperbilirubinemia; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of the extracellular matrix; Depolymerisation of the Nuclear Lamina; Deubiquitination; Developmental Biology; Disease; Diseases of metabolism; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Downstream signaling events of B Cell Receptor (BCR); Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ER to Golgi Anterograde Transport; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Effects of PIP2 hydrolysis; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Estrogen-stimulated signaling through PRKCZ; Extra-nuclear estrogen signaling; Extracellular matrix organization; FMO oxidises nucleophiles; Fatty acid metabolism; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; G1 Phase; G1/S Transition; GAB1 signalosome; GPCR downstream signalling; GPCR ligand binding; GPVI-mediated activation cascade; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme biosynthesis; Heme degradation; Heme signaling; Hemostasis; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Integration of energy metabolism; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Iron uptake and transport; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MHC class II antigen presentation; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of polyamines; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; Mitotic Prophase; Muscle contraction; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Notch-HLH transcription pathway; Nuclear Envelope Breakdown; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PCP/CE pathway; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PLCG1 events in ERBB2 signaling; PPARA activates gene expression; PTK6 Regulates Cell Cycle; Peptide hormone metabolism; Peptide ligand-binding receptors; Pervasive developmental disorders; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Platelet activation, signaling and aggregation; Post-translational protein modification; Post-translational protein phosphorylation; Potassium Channels; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases activate PKNs; RMTs methylate histone arginines; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of KIT signaling; Regulation of MECP2 expression and activity; Regulation of RUNX1 Expression and Activity; Regulation of RUNX2 expression and activity; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of ornithine decarboxylase (ODC); Removal of aminoterminal propeptides from gamma-carboxylated proteins; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; Response to elevated platelet cytosolic Ca2+; Role of phospholipids in phagocytosis; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Sensory Perception; Signal Transduction; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Syndecan interactions; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); The phototransduction cascade; Tight junction interactions; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by MECP2; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Transport of small molecules; Transport to the Golgi and subsequent modification; Ub-specific processing proteases; Ubiquitin-dependent degradation of Cyclin D; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; Visual phototransduction; Voltage gated Potassium channels; WNT5A-dependent internalization of FZD4; Xenobiotics; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K43744935","pert_iname":"tamoxifen","canonical_smiles":"CCC(=C(c1ccccc1)c2ccc(OCCN(C)C)cc2)c3ccccc3","inchi_key":"NKANXQFJJICGDU-UHFFFAOYSA-N","target":"ESR1; ESR2","MOA":"Estrogen receptor antagonist; Selective estrogen receptor modulator","is_touchstone":1,"pubchem_cid":"2733526","chembl_id":"CHEMBL83","molregno":6968,"PubChem_ID":2733526,"DrugBank_ID":"DB00675","pref_name":"TAMOXIFEN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1977,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"indication_class":"Anti-Estrogen","withdrawn_flag":0,"NameAliasMer":"tamoxifen","MOAclue":"Estrogen receptor antagonist; Selective estrogen receptor modulator (SERM)","mergeMOA":"Estrogen receptor antagonist; Selective estrogen receptor modulator; Selective estrogen receptor modulator (SERM)","t_gn_sym":"ABCB1; ABCG2; AR; BGLAP; CCND1; CTSD; CYP2C9; CYP3A5; EBP; EBPL; ERBB2; ESR1; ESR2; ESRRG; FMO1; FMO2; FMO3; FMO4; FMO5; GPER1; IGFBP5; KCNH2; NCOR1; NCOR2; NR1I2; ODC1; PRKCA; PRKCB; PRKCE; PRKCG; PRKCI; PRKCZ; SHBG; TGFA; UGT1A4","mergeTargets":"ESR1; ESR2; ABCB1; ABCG2; AR; BGLAP; CCND1; CTSD; CYP2C9; CYP3A5; EBP; EBPL; ERBB2; ESRRG; FMO1; FMO2; FMO3; FMO4; FMO5; GPER1; IGFBP5; KCNH2; NCOR1; NCOR2; NR1I2; ODC1; PRKCA; PRKCB; PRKCE; PRKCG; PRKCI; PRKCZ; SHBG; TGFA; UGT1A4","Ntar":35,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Acetylcholine regulates insulin secretion; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of HOX genes during differentiation; Activation of NF-kappaB in B cells; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Adaptive Immune System; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Asparagine N-linked glycosylation; Axon guidance; Beta-catenin independent WNT signaling; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPII-mediated vesicle transport; CYP2E1 reactions; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cardiac conduction; Cargo concentration in the ER; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cell junction organization; Cell-Cell communication; Cell-cell junction organization; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Cholesterol biosynthesis via desmosterol; Cholesterol biosynthesis via lathosterol; Chromatin modifying enzymes; Chromatin organization; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Collagen degradation; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Constitutive Signaling by Overexpressed ERBB2; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DAG and IP3 signaling; Death Receptor Signalling; Defective FMO3 causes TMAU; Defective UGT1A4 causes hyperbilirubinemia; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of the extracellular matrix; Depolymerisation of the Nuclear Lamina; Deubiquitination; Developmental Biology; Disease; Diseases of metabolism; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Disorders of Developmental Biology; Disorders of Nervous System Development; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Downstream signaling events of B Cell Receptor (BCR); Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ER to Golgi Anterograde Transport; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Effects of PIP2 hydrolysis; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Estrogen-stimulated signaling through PRKCZ; Extra-nuclear estrogen signaling; Extracellular matrix organization; FMO oxidises nucleophiles; Fatty acid metabolism; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; G1 Phase; G1/S Transition; GAB1 signalosome; GPCR downstream signalling; GPCR ligand binding; GPVI-mediated activation cascade; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HCMV Early Events; HCMV Infection; HDACs deacetylate histones; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme biosynthesis; Heme degradation; Heme signaling; Hemostasis; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Integration of energy metabolism; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Iron uptake and transport; Loss of MECP2 binding ability to the NCoR/SMRT complex; Loss of function of MECP2 in Rett syndrome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MHC class II antigen presentation; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of polyamines; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; Mitotic Prophase; Muscle contraction; NOTCH1 Intracellular Domain Regulates Transcription; NR1D1 (REV-ERBA) represses gene expression; NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Notch-HLH transcription pathway; Nuclear Envelope Breakdown; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Opioid Signalling; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PCP/CE pathway; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PLCG1 events in ERBB2 signaling; PPARA activates gene expression; PTK6 Regulates Cell Cycle; Peptide hormone metabolism; Peptide ligand-binding receptors; Pervasive developmental disorders; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Platelet activation, signaling and aggregation; Post-translational protein modification; Post-translational protein phosphorylation; Potassium Channels; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases activate PKNs; RMTs methylate histone arginines; RNA Polymerase II Transcription; ROBO receptors bind AKAP5; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of KIT signaling; Regulation of MECP2 expression and activity; Regulation of RUNX1 Expression and Activity; Regulation of RUNX2 expression and activity; Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; Regulation of mRNA stability by proteins that bind AU-rich elements; Regulation of ornithine decarboxylase (ODC); Removal of aminoterminal propeptides from gamma-carboxylated proteins; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; Response to elevated platelet cytosolic Ca2+; Role of phospholipids in phagocytosis; S Phase; SCF(Skp2)-mediated degradation of p27/p21; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; SUMOylation of transcription cofactors; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Sensory Perception; Signal Transduction; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by VEGF; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Syndecan interactions; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition); The phototransduction cascade; Tight junction interactions; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by MECP2; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Transport of small molecules; Transport to the Golgi and subsequent modification; Ub-specific processing proteases; Ubiquitin-dependent degradation of Cyclin D; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; Visual phototransduction; Voltage gated Potassium channels; WNT5A-dependent internalization of FZD4; Xenobiotics; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K51350053","pert_iname":"toremifene","canonical_smiles":"CN(C)CCOc1ccc(cc1)C(c1ccccc1)=C(CCCl)c1ccccc1","inchi_key":"XFCLJVABOIYOMF-QPLCGJKRSA-N","target":"ESR1","MOA":"Estrogen receptor antagonist; Selective estrogen receptor modulator","is_touchstone":0,"pubchem_cid":"3005573","chembl_id":"CHEMBL1655","molregno":495109,"PubChem_ID":3005573,"DrugBank_ID":"DB00539","pref_name":"TOREMIFENE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1988,"availability_type":1,"usan_stem":"-ifene","usan_stem_definition":"antiestrogens of the clomifene and tamoxifen groups","indication_class":"Anti-Estrogen; Antineoplastic","withdrawn_flag":0,"NameAliasMer":"toremifene","MOAclue":"Estrogen receptor antagonist; Selective estrogen receptor modulator (SERM)","mergeMOA":"Estrogen receptor antagonist; Selective estrogen receptor modulator; Selective estrogen receptor modulator (SERM)","t_gn_sym":"CYP3A5; ESR1; SHBG","mergeTargets":"ESR1; CYP3A5; SHBG","Ntar":3,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Xenobiotics"}
{"pert_id":"BRD-K67174588","pert_iname":"toremifene","canonical_smiles":"CN(C)CCOc1ccc(cc1)C(=C(/CCCl)c1ccccc1)c1ccccc1","inchi_key":"XFCLJVABOIYOMF-OCEACIFDSA-N","target":"ESR1","MOA":"Estrogen receptor antagonist; Selective estrogen receptor modulator","is_touchstone":0,"pubchem_cid":"3005573","chembl_id":"CHEMBL1655","molregno":495109,"PubChem_ID":3005573,"DrugBank_ID":"DB00539","pref_name":"TOREMIFENE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1988,"availability_type":1,"usan_stem":"-ifene","usan_stem_definition":"antiestrogens of the clomifene and tamoxifen groups","indication_class":"Anti-Estrogen; Antineoplastic","withdrawn_flag":0,"NameAliasMer":"toremifene","MOAclue":"Estrogen receptor antagonist; Selective estrogen receptor modulator (SERM)","mergeMOA":"Estrogen receptor antagonist; Selective estrogen receptor modulator; Selective estrogen receptor modulator (SERM)","t_gn_sym":"CYP3A5; ESR1; SHBG","mergeTargets":"ESR1; CYP3A5; SHBG","Ntar":3,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Xenobiotics"}
{"pert_id":"BRD-K63460351","pert_iname":"toremifene","canonical_smiles":"CN(C)CCOc1ccc(cc1)C(=C(CCCl)c1ccccc1)c1ccccc1","inchi_key":"XFCLJVABOIYOMF-UHFFFAOYSA-N","target":"ESR1","MOA":"Estrogen receptor antagonist; Selective estrogen receptor modulator","is_touchstone":0,"pubchem_cid":"3005573","chembl_id":"CHEMBL1655","molregno":495109,"PubChem_ID":3005573,"DrugBank_ID":"DB00539","pref_name":"TOREMIFENE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1988,"availability_type":1,"usan_stem":"-ifene","usan_stem_definition":"antiestrogens of the clomifene and tamoxifen groups","indication_class":"Anti-Estrogen; Antineoplastic","withdrawn_flag":0,"NameAliasMer":"toremifene","MOAclue":"Estrogen receptor antagonist; Selective estrogen receptor modulator (SERM)","mergeMOA":"Estrogen receptor antagonist; Selective estrogen receptor modulator; Selective estrogen receptor modulator (SERM)","t_gn_sym":"CYP3A5; ESR1; SHBG","mergeTargets":"ESR1; CYP3A5; SHBG","Ntar":3,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Constitutive Signaling by Aberrant PI3K in Cancer; Cytochrome P450 - arranged by substrate type; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Xenobiotics"}
{"pert_id":"BRD-K94832621","pert_iname":"Y-134","canonical_smiles":"CC(C)N1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1","inchi_key":"LQEOPHGPHCWOAC-UHFFFAOYSA-N","target":"ESR1; ESR2","MOA":"Estrogen receptor antagonist","is_touchstone":1,"pubchem_cid":"11784736","chembl_id":"CHEMBL178334","molregno":301584,"PubChem_ID":11784736,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Y-134","MOAclue":"Estrogen receptor antagonist","mergeMOA":"Estrogen receptor antagonist","t_gn_sym":"ESR1; ESR2","mergeTargets":"ESR1; ESR2","Ntar":2,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-A85667082","pert_iname":"fulvestrant","canonical_smiles":"C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31","inchi_key":"VWUXBMIQPBEWFH-WCCTWKNTSA-N","target":"ESR1","MOA":"Estrogen receptor antagonist","is_touchstone":0,"pubchem_cid":"73707501","NameAliasMer":"fulvestrant","MOAclue":"Estrogen receptor antagonist","mergeMOA":"Estrogen receptor antagonist","t_gn_sym":"CCND1; EPHX2; ESR1; ESR2; ESRRA; GPER1; RB1","mergeTargets":"ESR1; CCND1; EPHX2; ESR2; ESRRA; GPER1; RB1","Ntar":7,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Aberrant regulation of mitotic exit in cancer due to RB1 defects; Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); Condensation of Prophase Chromosomes; Constitutive Signaling by Aberrant PI3K in Cancer; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DNA Damage/Telomere Stress Induced Senescence; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Defective translocation of RB1 mutants to the nucleus; Deubiquitination; Disease; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; E2F mediated regulation of DNA replication; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Fatty acid metabolism; Formation of Senescence-Associated Heterochromatin Foci (SAHF); G alpha (i) signalling events; G1 Phase; G1/S Transition; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; M Phase; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; Mitotic Prophase; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Oncogene Induced Senescence; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PPARA activates gene expression; PTK6 Regulates Cell Cycle; Peptide ligand-binding receptors; Peroxisomal protein import; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Protein localization; RMTs methylate histone arginines; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; RUNX3 regulates WNT signaling; RUNX3 regulates p14-ARF; Regulation of RUNX1 Expression and Activity; Regulation of RUNX2 expression and activity; Regulation of lipid metabolism by PPARalpha; Regulation of mitotic cell cycle; Replication of the SARS-CoV-1 genome; Replication of the SARS-CoV-2 genome; S Phase; SARS-CoV Infections; SARS-CoV-1 Genome Replication and Transcription; SARS-CoV-1 Infection; SARS-CoV-2 Genome Replication and Transcription; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ubiquitin-dependent degradation of Cyclin D"}
{"pert_id":"BRD-K18036262","pert_iname":"L-168049","canonical_smiles":"CCCOc1ccc(Br)cc1-c1cc([nH]c1-c1ccncc1)-c1ccc(Cl)cc1","inchi_key":"HHBOWXZOLYQFNY-UHFFFAOYSA-N","target":"GCGR","MOA":"Glucagon receptor antagonist","is_touchstone":1,"pubchem_cid":"5311276","chembl_id":"CHEMBL351772","molregno":264495,"PubChem_ID":5311276,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-168049","MOAclue":"Glucagon receptor antagonist","mergeMOA":"Glucagon receptor antagonist","t_gn_sym":"GCGR","mergeTargets":"GCGR","Ntar":1,"isLAD":false}
{"pert_id":"BRD-K16732600","pert_iname":"MK-0893","canonical_smiles":"COc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(Cl)cc(Cl)c1","inchi_key":"DNTVJEMGHBIUMW-IBGZPJMESA-N","target":"GCGR","MOA":"Glucagon receptor antagonist","NameAliasMer":"MK-0893","mergeMOA":"Glucagon receptor antagonist","mergeTargets":"GCGR","Ntar":1,"isLAD":false}
{"pert_id":"BRD-K06956503","pert_iname":"BRD-K06956503","canonical_smiles":"Clc1ccc(CN(CCCCNC(=S)NCCCc2c[nH]cn2)c2ccc(Br)cn2)cc1","inchi_key":"ISTWZTLJICEOOO-UHFFFAOYSA-N","target":"GBA","MOA":"Glucosylceramidase inhibitor","is_touchstone":0,"pubchem_cid":"44820570","chembl_id":"CHEMBL1433325","molregno":857209,"PubChem_ID":44820570,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K06956503","mergeMOA":"Glucosylceramidase inhibitor","mergeTargets":"GBA","Ntar":1,"isLAD":false,"Target_pathway":"Association of TriC/CCT with target proteins during biosynthesis; Chaperonin-mediated protein folding; Glycosphingolipid metabolism; Metabolism; Metabolism of lipids; Metabolism of proteins; Protein folding; Sphingolipid metabolism"}
{"pert_id":"BRD-K73709114","pert_iname":"BRD-K73709114","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1nc(nc2ccccc12)-c1cccs1","inchi_key":"RGSRXYPOTJVNAZ-UHFFFAOYSA-N","target":"GBA","MOA":"Glucosylceramidase inhibitor","is_touchstone":0,"pubchem_cid":"26450846","chembl_id":"CHEMBL1357878","molregno":781762,"PubChem_ID":26450846,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K73709114","mergeMOA":"Glucosylceramidase inhibitor","mergeTargets":"GBA","Ntar":1,"isLAD":false,"Target_pathway":"Association of TriC/CCT with target proteins during biosynthesis; Chaperonin-mediated protein folding; Glycosphingolipid metabolism; Metabolism; Metabolism of lipids; Metabolism of proteins; Protein folding; Sphingolipid metabolism"}
{"pert_id":"BRD-K88761633","pert_iname":"BRD-K88761633","canonical_smiles":"CCOC(=O)c1ccccc1S(=O)(=O)N1CCN(CC1)c1nc(nc2ccccc12)-c1cccs1","inchi_key":"UONYMHZUNCSOPQ-UHFFFAOYSA-N","target":"GBA","MOA":"Glucosylceramidase inhibitor","is_touchstone":0,"pubchem_cid":"44246455","chembl_id":"CHEMBL1395506","molregno":819390,"PubChem_ID":44246455,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K88761633","mergeMOA":"Glucosylceramidase inhibitor","mergeTargets":"GBA","Ntar":1,"isLAD":false,"Target_pathway":"Association of TriC/CCT with target proteins during biosynthesis; Chaperonin-mediated protein folding; Glycosphingolipid metabolism; Metabolism; Metabolism of lipids; Metabolism of proteins; Protein folding; Sphingolipid metabolism"}
{"pert_id":"BRD-K91691979","pert_iname":"BRD-K91691979","canonical_smiles":"CC(C)(C)Oc1ccccc1Nc2nc(NCCO)nc(n2)N3CCCC3","inchi_key":"YLYZGVPSUIZOCY-UHFFFAOYSA-N","target":"GBA","MOA":"Glucosylceramidase inhibitor","is_touchstone":0,"pubchem_cid":"17757274","chembl_id":"CHEMBL236925","molregno":398918,"PubChem_ID":17757274,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K91691979","mergeMOA":"Glucosylceramidase inhibitor","mergeTargets":"GBA","Ntar":1,"isLAD":false,"Target_pathway":"Association of TriC/CCT with target proteins during biosynthesis; Chaperonin-mediated protein folding; Glycosphingolipid metabolism; Metabolism; Metabolism of lipids; Metabolism of proteins; Protein folding; Sphingolipid metabolism"}
{"pert_id":"BRD-K23335153","pert_iname":"AMN-082","canonical_smiles":"C(CNC(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1","inchi_key":"DTZDSNQYNPNCPK-UHFFFAOYSA-N","target":"GRM7","MOA":"Glutamate receptor modulator; Glutamate receptor positive allosteric modulator","is_touchstone":1,"pubchem_cid":"1894361","chembl_id":"CHEMBL1387826","molregno":811710,"PubChem_ID":1894361,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AMN-082","MOAclue":"Glutamate receptor modulator; Glutamate receptor positive allosteric modulator","mergeMOA":"Glutamate receptor modulator; Glutamate receptor positive allosteric modulator","t_gn_sym":"GRM7","mergeTargets":"GRM7","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A38675539","pert_iname":"cyclothiazide","canonical_smiles":"NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C2CC3CC2C=C3)cc1Cl","inchi_key":"BOCUKUHCLICSIY-UHFFFAOYSA-N","target":"SLC12A3; CA2","MOA":"Glutamate receptor modulator","NameAliasMer":"cyclothiazide","mergeMOA":"Glutamate receptor modulator","t_gn_sym":"CA1; CA4; FXYD2; GRIA1; GRIA3; SFRP4","mergeTargets":"SLC12A3; CA2; CA1; CA4; FXYD2; GRIA1; GRIA3; SFRP4","Ntar":8,"isLAD":false,"Target_pathway":"Activation of AMPA receptors; Activation of NMDA receptors and postsynaptic events; Asparagine N-linked glycosylation; COPII-mediated vesicle transport; Cardiac conduction; Cargo concentration in the ER; Cation-coupled Chloride cotransporters; Cytokine Signaling in Immune system; Defective SLC12A3 causes Gitelman syndrome (GS); Disease; Disorders of transmembrane transporters; ER to Golgi Anterograde Transport; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Immune System; Infectious disease; Interleukin-12 family signaling; Interleukin-12 signaling; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Long-term potentiation; Membrane Trafficking; Metabolism; Metabolism of proteins; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; O2/CO2 exchange in erythrocytes; Post NMDA receptor activation events; Post-translational protein modification; Potential therapeutics for SARS; Protein-protein interactions at synapses; Reversible hydration of carbon dioxide; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Signaling by Interleukins; Synaptic adhesion-like molecules; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport"}
{"pert_id":"BRD-K31699485","pert_iname":"DMeOB","canonical_smiles":"COc1cccc(C=NC=Nc2cccc(OC)c2)c1","inchi_key":"CWHVUMNEZIBZFC-UHFFFAOYSA-N","target":"GRM5","MOA":"Glutamate receptor modulator","is_touchstone":1,"pubchem_cid":"6891506","chembl_id":"CHEMBL3334989","molregno":1791119,"PubChem_ID":6891506,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"DMeOB","mergeMOA":"Glutamate receptor modulator","mergeTargets":"GRM5","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K42981054","pert_iname":"mibampator","canonical_smiles":"CC(C)S(=O)(=O)NC[C@H](C)c1ccc(cc1)-c1ccc(CCNS(C)(=O)=O)cc1","inchi_key":"ULRDYYKSPCRXAJ-KRWDZBQOSA-N","target":"GRIA1","MOA":"Glutamate receptor modulator","NameAliasMer":"mibampator","mergeMOA":"Glutamate receptor modulator","mergeTargets":"GRIA1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of AMPA receptors; Activation of NMDA receptors and postsynaptic events; Asparagine N-linked glycosylation; COPII-mediated vesicle transport; Cargo concentration in the ER; ER to Golgi Anterograde Transport; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Long-term potentiation; Membrane Trafficking; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Post-translational protein modification; Protein-protein interactions at synapses; Synaptic adhesion-like molecules; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport"}
{"pert_id":"BRD-K39823328","pert_iname":"VU-0366037-2","canonical_smiles":"Clc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccn2)cc1Cl","inchi_key":"MTELUFOIWGSEFF-UHFFFAOYSA-N","target":"GRM4","MOA":"Glutamate receptor modulator","is_touchstone":1,"pubchem_cid":"46869941","chembl_id":"CHEMBL1672238","molregno":1069388,"PubChem_ID":46869941,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"VU-0366037-2","MOAclue":"Glutamate receptor modulator","mergeMOA":"Glutamate receptor modulator","t_gn_sym":"GRM4","mergeTargets":"GRM4","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A57457122","pert_iname":"VU-0400071-3","canonical_smiles":"Clc1cc(NC(=O)c2ccccn2)ccc1N1C(=O)CC(C1=O)c1ccccc1","inchi_key":"UYGDCIXFYIWDMR-UHFFFAOYSA-N","target":"GRM4","MOA":"Glutamate receptor modulator","is_touchstone":1,"pubchem_cid":"45110765","chembl_id":"CHEMBL1698322","molregno":1079053,"PubChem_ID":45110765,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"VU-0400071-3","MOAclue":"Glutamate receptor modulator","mergeMOA":"Glutamate receptor modulator","t_gn_sym":"GRM4","mergeTargets":"GRM4","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K84141129","pert_iname":"VU-0400193-3","canonical_smiles":"Clc1cc(NC(=O)c2ccccn2)ccc1N1C(=O)CC2(CCCCC2)C1=O","inchi_key":"YNDMAMUBWKKHPW-UHFFFAOYSA-N","target":"GRM4","MOA":"Glutamate receptor modulator","is_touchstone":1,"pubchem_cid":"46869951","chembl_id":"CHEMBL1705230","molregno":1085961,"PubChem_ID":46869951,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"VU-0400193-3","MOAclue":"Glutamate receptor modulator","mergeMOA":"Glutamate receptor modulator","t_gn_sym":"GRM4","mergeTargets":"GRM4","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K30570479","pert_iname":"VU-0400195-3","canonical_smiles":"Clc1cc(NC(=O)c2ccccn2)ccc1N1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O","inchi_key":"LJUABYFUJVRUSJ-FRVJLOGJSA-N","target":"GRM4","MOA":"Glutamate receptor modulator","is_touchstone":1,"pubchem_cid":"54752951","chembl_id":"CHEMBL1921961","molregno":1265551,"PubChem_ID":54752951,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"VU-0400195-3","MOAclue":"Glutamate receptor modulator","mergeMOA":"Glutamate receptor modulator","t_gn_sym":"GRM4","mergeTargets":"GRM4","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A34208323","pert_iname":"VU-0404997-2","canonical_smiles":"CC1(CC(=O)N(C1=O)c1ccc(NC(=O)c2ccccn2)cc1Cl)c1ccccc1","inchi_key":"VVBFAZRDUJRAAU-UHFFFAOYSA-N","target":"GRM4","MOA":"Glutamate receptor modulator","is_touchstone":1,"pubchem_cid":"46869952","chembl_id":"CHEMBL1699345","molregno":1080076,"PubChem_ID":46869952,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"VU-0404997-2","MOAclue":"Glutamate receptor modulator","mergeMOA":"Glutamate receptor modulator","t_gn_sym":"GRM4","mergeTargets":"GRM4","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K83010055","pert_iname":"VU-0415374-1","canonical_smiles":"COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccccc1Cl","inchi_key":"RZZCVJKQCRSTKD-UHFFFAOYSA-N","target":"GRM4","MOA":"Glutamate receptor modulator","is_touchstone":1,"pubchem_cid":"46869940","chembl_id":"CHEMBL1672234","molregno":1069383,"PubChem_ID":46869940,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"VU-0415374-1","MOAclue":"Glutamate receptor modulator","mergeMOA":"Glutamate receptor modulator","t_gn_sym":"GRM4","mergeTargets":"GRM4","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K79501723","pert_iname":"cyclizine","canonical_smiles":"CN1CCN(CC1)C(c1ccccc1)c1ccccc1","inchi_key":"UVKZSORBKUEBAZ-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor modulator","is_touchstone":0,"pubchem_cid":"6726","chembl_id":"CHEMBL648","molregno":27546,"PubChem_ID":6726,"DrugBank_ID":"DB01176","pref_name":"CYCLIZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Anti-Emetic,Antihistaminic,Antinauseant","withdrawn_flag":0,"NameAliasMer":"cyclizine","mergeMOA":"Histamine receptor modulator","t_gn_sym":"SULT1E1","mergeTargets":"HRH1; SULT1E1","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Cytosolic sulfonation of small molecules; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Metabolism; Phase II - Conjugation of compounds; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K77171813","pert_iname":"proxyfan","canonical_smiles":"C(COCc1ccccc1)Cc1cnc[nH]1","inchi_key":"WNWALBVQAAIULR-UHFFFAOYSA-N","target":"HRH3","MOA":"Histamine receptor modulator","is_touchstone":1,"pubchem_cid":"6421522","chembl_id":"CHEMBL19173","molregno":22043,"PubChem_ID":6421522,"pref_name":"PROXYFAN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"proxyfan","MOAclue":"Histamine receptor modulator","mergeMOA":"Histamine receptor modulator","t_gn_sym":"HRH3","mergeTargets":"HRH3","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K77771411","pert_iname":"moxonidine","canonical_smiles":"COc1nc(C)nc(Cl)c1NC1=NCCN1","inchi_key":"WPNJAUFVNXKLIM-UHFFFAOYSA-N","target":"NISCH","MOA":"Imidazoline receptor agonist","is_touchstone":1,"pubchem_cid":"4810","chembl_id":"CHEMBL19236","molregno":21698,"PubChem_ID":4810,"DrugBank_ID":"DB09242","pref_name":"MOXONIDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1998,"availability_type":-1,"withdrawn_flag":0,"mechanism_of_action":"Nischarin agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Activates I1 imidazoline receptors in the rostal ventrolateral medulla (RVLM). The result is the inhibition of peripheral alpha-adrenergic tone, and the decrease of blood pressure, due to a fall in systemic vascular resistant.","NameAliasMer":"moxonidine","MOAclue":"Imidazoline receptor agonist","mergeMOA":"Imidazoline receptor agonist; Nischarin agonist","t_gn_sym":"ADRA2B; ADRA2C; NISCH","mergeTargets":"NISCH; ADRA2B; ADRA2C","Ntar":3,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RAC1 GTPase cycle; RHO GTPase cycle; RND2 GTPase cycle; RND3 GTPase cycle; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism"}
{"pert_id":"BRD-K52080565","pert_iname":"nandrolone","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O","inchi_key":"NPAGDVCDWIYMMC-IZPLOLCNSA-N","target":"NISCH; CYP19A1; AR; MAOA; MAOB","MOA":"Imidazoline receptor agonist","is_touchstone":1,"pubchem_cid":"9904","chembl_id":"CHEMBL757","molregno":42013,"PubChem_ID":9904,"DrugBank_ID":"DB13169","pref_name":"NANDROLONE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-andr-; -olone","usan_stem_definition":"androgens; steroids (not prednisolone derivatives)","withdrawn_flag":0,"NameAliasMer":"nandrolone","mergeMOA":"Imidazoline receptor agonist","mergeTargets":"NISCH; CYP19A1; AR; MAOA; MAOB","Ntar":5,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective CYP19A1 causes AEXS; Defective MAOA causes BRUNS; Deubiquitination; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Endogenous sterols; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Estrogen biosynthesis; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of serotonin; Metabolism of steroid hormones; Metabolism of steroids; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Nuclear Receptor transcription pathway; Phase I - Functionalization of compounds; Post-translational protein modification; RAC1 GTPase cycle; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RND2 GTPase cycle; RND3 GTPase cycle; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by Interleukins; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Transmission across Chemical Synapses; Ub-specific processing proteases"}
{"pert_id":"BRD-A38898897","pert_iname":"GW-311616","canonical_smiles":"CC(C)C1[C@H]2[C@@H](CCN2C(=O)/C=C/CN3CCCCC3)N(C1=O)S(=O)(=O)C","inchi_key":"NDNKNUMSTIMSHQ-PTJVQUAFSA-N","target":"ELANE","MOA":"Leukocyte elastase inhibitor","is_touchstone":1,"pubchem_cid":"44483335","NameAliasMer":"GW-311616","MOAclue":"Leukocyte elastase inhibitor","mergeMOA":"Leukocyte elastase inhibitor","t_gn_sym":"ELANE","mergeTargets":"ELANE","Ntar":1,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Antimicrobial peptides; Collagen degradation; Complement cascade; Degradation of the extracellular matrix; Extracellular matrix organization; Immune System; Innate Immune System; Neutrophil degranulation; Programmed Cell Death; Pyroptosis; Regulated Necrosis; Regulation of Complement cascade"}
{"pert_id":"BRD-K72895815","pert_iname":"SSR-69071","canonical_smiles":"COc1cc2c(C(=O)N(COc3cc(=O)n4cccc(OCCN5CCCCC5)c4n3)S2(=O)=O)c(c1)C(C)C","inchi_key":"DRZXDZYWZSKFDL-UHFFFAOYSA-N","target":"ELANE","MOA":"Leukocyte elastase inhibitor","is_touchstone":1,"pubchem_cid":"9872438","chembl_id":"CHEMBL1354892","molregno":778776,"PubChem_ID":9872438,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SSR-69071","MOAclue":"Leukocyte elastase inhibitor","mergeMOA":"Leukocyte elastase inhibitor","t_gn_sym":"ELANE","mergeTargets":"ELANE","Ntar":1,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Antimicrobial peptides; Collagen degradation; Complement cascade; Degradation of the extracellular matrix; Extracellular matrix organization; Immune System; Innate Immune System; Neutrophil degranulation; Programmed Cell Death; Pyroptosis; Regulated Necrosis; Regulation of Complement cascade"}
{"pert_id":"BRD-K11129031","pert_iname":"gemfibrozil","canonical_smiles":"Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1","inchi_key":"HEMJJKBWTPKOJG-UHFFFAOYSA-N","target":"CYP2C8; LPL; PPARA","MOA":"Lipoprotein lipase activator","is_touchstone":1,"pubchem_cid":"3463","chembl_id":"CHEMBL457","molregno":2994,"PubChem_ID":3463,"DrugBank_ID":"DB01241","pref_name":"GEMFIBROZIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1980,"availability_type":1,"indication_class":"Antihyperlipidemic","withdrawn_flag":0,"mechanism_of_action":"Peroxisome proliferator-activated receptor alpha agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"gemfibrozil","MOAclue":"Lipoprotein lipase activator","mergeMOA":"Lipoprotein lipase activator; Peroxisome proliferator-activated receptor alpha agonist","t_gn_sym":"APOA1; APOA2; APOB; APOE; CETP; CYP2C8; CYP2C9; LIPC; LPL; PPARA; SERPINE1; SLCO1B1; SLCO1B3; SLCO2B1","mergeTargets":"CYP2C8; LPL; PPARA; APOA1; APOA2; APOB; APOE; CETP; CYP2C9; LIPC; SERPINE1; SLCO1B1; SLCO1B3; SLCO2B1","Ntar":14,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Activation of gene expression by SREBF (SREBP); Amyloid fiber formation; Arachidonic acid metabolism; Assembly of active LPL and LIPC lipase complexes; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chylomicron assembly; Chylomicron clearance; Chylomicron remodeling; Circadian Clock; Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective ABCA1 causes TGD; Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR); Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR); Developmental Biology; Disease; Disorders of transmembrane transporters; Dissolution of Fibrin Clot; ECM proteoglycans; Extracellular matrix organization; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; HDL assembly; HDL clearance; HDL remodeling; Heme degradation; Heme signaling; Hemostasis; Immune System; Innate Immune System; LDL clearance; LDL remodeling; Membrane Trafficking; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Post-translational protein phosphorylation; RNA Polymerase II Transcription; RORA activates gene expression; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of TLR by endogenous ligand; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; SLC transporter disorders; SLC-mediated transmembrane transport; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging by Class F Receptors; Scavenging by Class H Receptors; Scavenging of heme from plasma; Sensory Perception; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Toll-like Receptor Cascades; Transcriptional activation of mitochondrial biogenesis; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of white adipocyte differentiation; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; VLDL assembly; VLDL clearance; Vesicle-mediated transport; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K55420858","pert_iname":"mirin","canonical_smiles":"NC1=NC(=O)C(S1)=Cc1ccc(O)cc1","inchi_key":"YBHQCJILTOVLHD-YVMONPNESA-N","target":"MRE11","MOA":"MRE11A exonuclease inhibitor","is_touchstone":1,"pubchem_cid":"1206243","NameAliasMer":"mirin","MOAclue":"MRE11A exonuclease inhibitor","mergeMOA":"MRE11A exonuclease inhibitor","t_gn_sym":"MRE11A","mergeTargets":"MRE11; MRE11A","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle Checkpoints; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytosolic sensors of pathogen-associated DNA; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Defective HDR through Homologous Recombination (HRR) due to PALB2 loss of function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA1 binding function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA2/RAD51/RAD51C binding function; Disease; Diseases of DNA Double-Strand Break Repair; Diseases of DNA repair; G2/M Checkpoints; G2/M DNA damage checkpoint; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through MMEJ (alt-NHEJ); HDR through Single Strand Annealing (SSA); Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; IRF3-mediated induction of type I IFN; Immune System; Innate Immune System; Meiosis; Meiotic recombination; Nonhomologous End-Joining (NHEJ); Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; RNA Polymerase II Transcription; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Reproduction; Resolution of D-Loop Structures; Resolution of D-loop Structures through Holliday Junction Intermediates; Resolution of D-loop Structures through Synthesis-Dependent Strand Annealing (SDSA); STING mediated induction of host immune responses; Sensing of DNA Double Strand Breaks; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K13044802","pert_iname":"ciclopirox","canonical_smiles":"Cc1cc(C2CCCCC2)n(O)c(=O)c1","inchi_key":"SCKYRAXSEDYPSA-UHFFFAOYSA-N","target":"ATP1A1","MOA":"Membrane integrity inhibitor","is_touchstone":0,"pubchem_cid":"38911","chembl_id":"CHEMBL242580","molregno":389955,"PubChem_ID":38911,"pref_name":"CICLOPIROX OLAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":-1,"usan_stem":"-pirox","usan_stem_definition":"antimycotics (pyridone derivatives)","indication_class":"Antifungal","withdrawn_flag":0,"NameAliasMer":"ciclopirox","mergeMOA":"Membrane integrity inhibitor","t_gn_sym":"ALOX15; ATP1A1","mergeTargets":"ATP1A1; ALOX15","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of DPAn-6 SPMs; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); Cardiac conduction; Cytokine Signaling in Immune system; Disease; Fatty acid metabolism; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Metabolism; Metabolism of lipids; Muscle contraction; Potential therapeutics for SARS; SARS-CoV Infections; Signaling by Interleukins; Synthesis of 12-eicosatetraenoic acid derivatives; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Leukotrienes (LT) and Eoxins (EX); Transport of small molecules"}
{"pert_id":"BRD-K18172896","pert_iname":"eltanolone","canonical_smiles":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"AURFZBICLPNKBZ-SYBPFIFISA-N","target":"GABRA1","MOA":"Membrane integrity inhibitor","NameAliasMer":"eltanolone","mergeMOA":"Membrane integrity inhibitor","mergeTargets":"GABRA1","Ntar":1,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K45071273","pert_iname":"tetracaine","canonical_smiles":"CCCCNc1ccc(cc1)C(=O)OCCN(C)C","inchi_key":"GKCBAIGFKIBETG-UHFFFAOYSA-N","target":"SCN9A; SCN10A","MOA":"Membrane integrity inhibitor","is_touchstone":0,"pubchem_cid":"8695","NameAliasMer":"tetracaine","mergeMOA":"Membrane integrity inhibitor","t_gn_sym":"CNGA1; RYR1; RYR2; SCN10A","mergeTargets":"SCN9A; SCN10A; CNGA1; RYR1; RYR2","Ntar":5,"isLAD":false,"Target_pathway":"Activation of the phototransduction cascade; Axon guidance; Cardiac conduction; Developmental Biology; Inactivation, recovery and regulation of the phototransduction cascade; Interaction between L1 and Ankyrins; Ion channel transport; Ion homeostasis; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation; Sensory Perception; Stimuli-sensing channels; The phototransduction cascade; Transport of small molecules; Visual phototransduction"}
{"pert_id":"BRD-K11757396","pert_iname":"BRD-K11757396","canonical_smiles":"S=P(c1cn(Cc2ccccc2)c2cccc[n+]12)(c1ccccc1)c1ccccc1","inchi_key":"YZFQKYMQJJRWSD-UHFFFAOYSA-N","target":"NPSR1","MOA":"Neuropeptide receptor ligand","is_touchstone":0,"pubchem_cid":"53338804","NameAliasMer":"BRD-K11757396","mergeMOA":"Neuropeptide receptor ligand","mergeTargets":"NPSR1","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A43930669","pert_iname":"L-368899","canonical_smiles":"Cc1ccccc1N1CCN(CC1)S(=O)(=O)CC12CCC(C[C@@H]1NC(=O)[C@@H](N)CCS(C)(=O)=O)C2(C)C","inchi_key":"MWIASLNTAGRGGA-WVJGRJQASA-N","target":"OXTR","MOA":"Oxytocin receptor antagonist","is_touchstone":1,"pubchem_cid":"9893887","NameAliasMer":"L-368899","MOAclue":"Oxytocin receptor antagonist","mergeMOA":"Oxytocin receptor antagonist","t_gn_sym":"AVPR1A; AVPR2; OXT; OXTR","mergeTargets":"OXTR; AVPR1A; AVPR2; OXT","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Defective AVP does not bind AVPR1A,B and causes neurohypophyseal diabetes insipidus (NDI); Defective AVP does not bind AVPR2 and causes neurohypophyseal diabetes insipidus (NDI); Disease; Disorders of transmembrane transporters; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Peptide ligand-binding receptors; SLC transporter disorders; Signal Transduction; Signaling by GPCR; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins; Vasopressin-like receptors; Vesicle-mediated transport"}
{"pert_id":"BRD-A47598013","pert_iname":"citalopram","canonical_smiles":"CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1","inchi_key":"WSEQXVZVJXJVFP-UHFFFAOYSA-N","target":"SLC6A4","MOA":"Serotonin reuptake inhibitor","is_touchstone":1,"pubchem_cid":"2771","chembl_id":"CHEMBL549","molregno":14367,"PubChem_ID":2771,"DrugBank_ID":"DB00215","pref_name":"CITALOPRAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1998,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1998,"availability_type":1,"withdrawn_flag":0,"NameAliasMer":"citalopram","MOAclue":"Serotonin reuptake inhibitor","mergeMOA":"Serotonin reuptake inhibitor","t_gn_sym":"SLC6A2; SLC6A4","mergeTargets":"SLC6A4; SLC6A2","Ntar":2,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A98845662","pert_iname":"desvenlafaxine","canonical_smiles":"CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1","inchi_key":"KYYIDSXMWOZKMP-UHFFFAOYSA-N","target":"SLC6A2; SLC6A4","MOA":"Serotonin reuptake inhibitor","NameAliasMer":"desvenlafaxine","mergeMOA":"Serotonin reuptake inhibitor","t_gn_sym":"SLC6A2; SLC6A4","mergeTargets":"SLC6A2; SLC6A4","Ntar":2,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K71103788","pert_iname":"duloxetine","canonical_smiles":"CNCC[C@H](Oc1cccc2ccccc12)c1cccs1","inchi_key":"ZEUITGRIYCTCEM-KRWDZBQOSA-N","target":"SLC6A2; SLC6A3; SLC6A4","MOA":"Serotonin reuptake inhibitor; Norepinephrine reuptake inhibitor","is_touchstone":1,"pubchem_cid":"60835","chembl_id":"CHEMBL1175","molregno":192908,"PubChem_ID":60835,"DrugBank_ID":"DB00476","pref_name":"DULOXETINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2004,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1992,"availability_type":1,"usan_stem":"-oxetine","usan_stem_definition":"antidepressants (fluoxetine type)","indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"duloxetine","MOAclue":"Serotonin reuptake inhibitor; Norepinephrine reuptake inhibitor","mergeMOA":"Serotonin reuptake inhibitor; Norepinephrine reuptake inhibitor","t_gn_sym":"HTR6; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"SLC6A2; SLC6A3; SLC6A4; HTR6","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K38436528","pert_iname":"imipramine","canonical_smiles":"CN(C)CCCN1c2ccccc2CCc2ccccc12","inchi_key":"BCGWQEUPMDMJNV-UHFFFAOYSA-N","target":"CHRM2; SLC6A2; SLC6A4","MOA":"Serotonin reuptake inhibitor; Norepinephrine reputake inhibitor","is_touchstone":1,"pubchem_cid":"3696","chembl_id":"CHEMBL11","molregno":605,"PubChem_ID":3696,"DrugBank_ID":"DB00458","pref_name":"IMIPRAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1959,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-pramine","usan_stem_definition":"antidepressants (imipramine type)","indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"imipramine","MOAclue":"Norepinephrine reuptake inhibitor; Serotonin reuptake inhibitor","mergeMOA":"Serotonin reuptake inhibitor; Norepinephrine reputake inhibitor; Norepinephrine reuptake inhibitor","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; CHRM1; CHRM4; CHRM5; DRD1; FMO1; HRH1; HTR6; HTR7; KCND2; KCND3; KCNH1; KCNH2; ORM2; SLC22A3; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"CHRM2; SLC6A2; SLC6A4; ADRA1A; ADRA1B; ADRA1D; CHRM1; CHRM4; CHRM5; DRD1; FMO1; HRH1; HTR6; HTR7; KCND2; KCND3; KCNH1; KCNH2; ORM2; SLC22A3; SLC6A3","Ntar":21,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Abacavir transmembrane transport; Abacavir transport and metabolism; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Biological oxidations; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Dopamine receptors; FMO oxidises nucleophiles; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Muscle contraction; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neutrophil degranulation; Organic cation transport; Organic cation/anion/zwitterion transport; Phase 1 - inactivation of fast Na+ channels; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Potassium Channels; RHOBTB3 ATPase cycle; Response to elevated platelet cytosolic Ca2+; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Vesicle-mediated transport; Voltage gated Potassium channels"}
{"pert_id":"BRD-K82147103","pert_iname":"lofepramine","canonical_smiles":"CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1","inchi_key":"SAPNXPWPAUFAJU-UHFFFAOYSA-N","target":"SLC6A2; SLC6A4","MOA":"Serotonin reuptake inhibitor; Norepinephrine reuptake inhibitor","is_touchstone":1,"pubchem_cid":"33611","NameAliasMer":"lofepramine","MOAclue":"Norepinephrine reuptake inhibitor; Serotonin reuptake inhibitor","mergeMOA":"Serotonin reuptake inhibitor; Norepinephrine reuptake inhibitor","t_gn_sym":"SLC6A2; SLC6A4","mergeTargets":"SLC6A2; SLC6A4","Ntar":2,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K02227374","pert_iname":"milnacipran","canonical_smiles":"CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c1ccccc1","inchi_key":"GJJFMKBJSRMPLA-HIFRSBDPSA-N","target":"SLC6A2; SLC6A4","MOA":"Serotonin reuptake inhibitor","is_touchstone":1,"pubchem_cid":"163701","NameAliasMer":"milnacipran","MOAclue":"Serotonin reuptake inhibitor","mergeMOA":"Serotonin reuptake inhibitor","t_gn_sym":"GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A; GRIN3B; SLC6A2; SLC6A4","mergeTargets":"SLC6A2; SLC6A4; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A; GRIN3B","Ntar":9,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Defective SLC6A2 causes orthostatic intolerance (OI); Developmental Biology; Disease; Disorders of transmembrane transporters; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Na+/Cl- dependent neurotransmitter transporters; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-A15202882","pert_iname":"milnacipran","canonical_smiles":"CCN(CC)C(=O)C1(CC1CN)c1ccccc1","inchi_key":"GJJFMKBJSRMPLA-UHFFFAOYSA-N","target":"SLC6A2; SLC6A4","MOA":"Serotonin reuptake inhibitor","is_touchstone":1,"pubchem_cid":"163701","NameAliasMer":"milnacipran","MOAclue":"Serotonin reuptake inhibitor","mergeMOA":"Serotonin reuptake inhibitor","t_gn_sym":"GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A; GRIN3B; SLC6A2; SLC6A4","mergeTargets":"SLC6A2; SLC6A4; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A; GRIN3B","Ntar":9,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Defective SLC6A2 causes orthostatic intolerance (OI); Developmental Biology; Disease; Disorders of transmembrane transporters; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Na+/Cl- dependent neurotransmitter transporters; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K02867583","pert_iname":"minaprine","canonical_smiles":"Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1","inchi_key":"LDMWSLGGVTVJPG-UHFFFAOYSA-N","target":"HTR2B; SLC6A4","MOA":"Serotonin reuptake inhibitor","is_touchstone":1,"pubchem_cid":"4199","chembl_id":"CHEMBL278819","molregno":33583,"PubChem_ID":4199,"DrugBank_ID":"DB00805","pref_name":"MINAPRINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1986,"availability_type":-2,"indication_class":"Antidepressant,Psychotropic","withdrawn_flag":1,"mechanism_of_action":"Acetylcholinesterase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Minaprine binds to serotonin type 2 receptors and to dopamine D1 and D2 type receptors. It also binds to the serotonin reuptake pump. Therefore, minaprine blocks the reuptake of both dopamine and serotonin. It is also, to a slight degree, cholinomimetic. Thus it may exhibit both mood-brightening and nootropic properties. It also acts as a reversible inhibitor of monoamine oxidase. It has also been found to inhibit acetylcholinesterase in a reversible and competitive way.","selectivity_comment":"IC50= 85µM on homogenized rat striatum acetylcholinesterase.","NameAliasMer":"minaprine","MOAclue":"Serotonin reuptake inhibitor","mergeMOA":"Serotonin reuptake inhibitor; Acetylcholinesterase inhibitor","t_gn_sym":"ACHE; CHRM1; DRD1; HTR2B; MAOA; SLC6A4","mergeTargets":"HTR2B; SLC6A4; ACHE; CHRM1; DRD1; MAOA","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine Oxidase reactions; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Dopamine receptors; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of serotonin; Muscarinic acetylcholine receptors; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Peptide hormone metabolism; Phase I - Functionalization of compounds; Phospholipid metabolism; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A23359898","pert_iname":"sibutramine","canonical_smiles":"CC(C)CC(N(C)C)C1(CCC1)c1ccc(Cl)cc1","inchi_key":"UNAANXDKBXWMLN-UHFFFAOYSA-N","target":"SLC6A2; SLC6A3; SLC6A4","MOA":"Serotonin reuptake inhibitor","is_touchstone":1,"pubchem_cid":"64764","NameAliasMer":"sibutramine","MOAclue":"Serotonin reuptake inhibitor","mergeMOA":"Serotonin reuptake inhibitor","t_gn_sym":"CYP2B6; CYP3A5; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"SLC6A2; SLC6A3; SLC6A4; CYP2B6; CYP3A5","Ntar":5,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Fatty acids; Metabolism; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Phase I - Functionalization of compounds; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K70778732","pert_iname":"trazodone","canonical_smiles":"Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1","inchi_key":"PHLBKPHSAVXXEF-UHFFFAOYSA-N","target":"HTR2A; HTR2C; SLC6A4","MOA":"Serotonin reuptake inhibitor; Serotonin receptor antagonist; Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"5533","chembl_id":"CHEMBL621","molregno":26401,"PubChem_ID":5533,"DrugBank_ID":"DB00656","pref_name":"TRAZODONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1970,"availability_type":1,"indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"trazodone","MOAclue":"Adrenergic receptor antagonist; Serotonin receptor antagonist; Serotonin reuptake inhibitor","mergeMOA":"Serotonin reuptake inhibitor; Serotonin receptor antagonist; Adrenergic receptor antagonist","t_gn_sym":"ADRA1A; HRH1; HTR2B; SLC6A4","mergeTargets":"HTR2A; HTR2C; SLC6A4; ADRA1A; HRH1; HTR2B","Ntar":6,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Neuronal System; Neurotransmitter clearance; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K58010567","pert_iname":"vilazodone","canonical_smiles":"NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1","inchi_key":"SGEGOXDYSFKCPT-UHFFFAOYSA-N","target":"HTR1A; SLC6A4","MOA":"Serotonin reuptake inhibitor","NameAliasMer":"vilazodone","mergeMOA":"Serotonin reuptake inhibitor","mergeTargets":"HTR1A; SLC6A4","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Neuronal System; Neurotransmitter clearance; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A59198242","pert_iname":"viloxazine","canonical_smiles":"CCOc1ccccc1OCC1CNCCO1","inchi_key":"YWPHCCPCQOJSGZ-UHFFFAOYSA-N","target":"SLC6A2","MOA":"Serotonin reuptake inhibitor","is_touchstone":0,"pubchem_cid":"5666","chembl_id":"CHEMBL306700","molregno":114406,"PubChem_ID":5666,"DrugBank_ID":"DB09185","pref_name":"VILOXAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":-1,"indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"viloxazine","mergeMOA":"Serotonin reuptake inhibitor","t_gn_sym":"SLC6A2","mergeTargets":"SLC6A2","Ntar":1,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Na+/Cl- dependent neurotransmitter transporters; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K47207162","pert_iname":"zimelidine","canonical_smiles":"CN(C)C/C=C(c1ccc(Br)cc1)/c2cccnc2","inchi_key":"OYPPVKRFBIWMSX-CXUHLZMHSA-N","target":"SLC6A4","MOA":"Serotonin reuptake inhibitor","is_touchstone":1,"pubchem_cid":"5365247","chembl_id":"CHEMBL37744","molregno":54070,"PubChem_ID":5365247,"DrugBank_ID":"DB04832","pref_name":"ZIMELDINE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1977,"availability_type":-2,"indication_class":"Antidepressant","withdrawn_flag":1,"NameAliasMer":"zimelidine","MOAclue":"Serotonin reuptake inhibitor","mergeMOA":"Serotonin reuptake inhibitor","t_gn_sym":"MAOA; MAOB; SLC6A4","mergeTargets":"SLC6A4; MAOA; MAOB","Ntar":3,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K94173644","pert_iname":"zimelidine","canonical_smiles":"CN(C)CC=C(c1ccc(Br)cc1)c2cccnc2","inchi_key":"OYPPVKRFBIWMSX-UHFFFAOYSA-N","target":"SLC6A4","MOA":"Serotonin reuptake inhibitor","is_touchstone":1,"pubchem_cid":"5365247","chembl_id":"CHEMBL37744","molregno":54070,"PubChem_ID":5365247,"DrugBank_ID":"DB04832","pref_name":"ZIMELDINE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1977,"availability_type":-2,"indication_class":"Antidepressant","withdrawn_flag":1,"NameAliasMer":"zimelidine","MOAclue":"Serotonin reuptake inhibitor","mergeMOA":"Serotonin reuptake inhibitor","t_gn_sym":"MAOA; MAOB; SLC6A4","mergeTargets":"SLC6A4; MAOA; MAOB","Ntar":3,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A70814879","pert_iname":"ABC-294640","canonical_smiles":"Clc1ccc(cc1)C12CC3CC(CC(C3)(C1)C(=O)NCc1ccncc1)C2","inchi_key":"CAOTVXGYTWCKQE-UHFFFAOYSA-N","target":"SPHK2","MOA":"Sphingosine kinase inhibitor","is_touchstone":0,"pubchem_cid":"15604015","chembl_id":"CHEMBL2158685","molregno":1425224,"PubChem_ID":15604015,"DrugBank_ID":"DB12764","pref_name":"ABC-294640","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"ABC-294640","mergeMOA":"Sphingosine kinase inhibitor","mergeTargets":"SPHK2","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of lipids; Sphingolipid de novo biosynthesis; Sphingolipid metabolism"}
{"pert_id":"BRD-K79877282","pert_iname":"PF-543","canonical_smiles":"Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1","inchi_key":"NPUXORBZRBIOMQ-RUZDIDTESA-N","target":"SPHK1","MOA":"Sphingosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"66577038","chembl_id":"CHEMBL3134157","molregno":1626258,"PubChem_ID":66577038,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PF-543","MOAclue":"Sphingosine kinase inhibitor","mergeMOA":"Sphingosine kinase inhibitor","t_gn_sym":"SPHK1","mergeTargets":"SPHK1","Ntar":1,"isLAD":false,"Target_pathway":"Association of TriC/CCT with target proteins during biosynthesis; Chaperonin-mediated protein folding; ESR-mediated signaling; Extra-nuclear estrogen signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Protein folding; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Sphingolipid de novo biosynthesis; Sphingolipid metabolism; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation"}
{"pert_id":"BRD-A11776908","pert_iname":"enilconazole","canonical_smiles":"Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1","inchi_key":"PZBPKYOVPCNPJY-UHFFFAOYSA-N","target":"CYP1A2; CYP2B6; CYP2C9; CYP2J2; CYP3A4; CYP3A5; CYP19A1; PPARA; PTGER2; NR1I2","MOA":"Sterol demethylase inhibitor","is_touchstone":0,"pubchem_cid":"37175","chembl_id":"CHEMBL356918","molregno":255935,"PubChem_ID":37175,"pref_name":"ENILCONAZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1980,"usan_stem":"-conazole","usan_stem_definition":"systemic antifungals (miconazole type)","indication_class":"Antifungal","withdrawn_flag":0,"NameAliasMer":"enilconazole","mergeMOA":"Sterol demethylase inhibitor","mergeTargets":"CYP1A2; CYP2B6; CYP2C9; CYP2J2; CYP3A4; CYP3A5; CYP19A1; PPARA; PTGER2; NR1I2","Ntar":10,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Defective CYP19A1 causes AEXS; Developmental Biology; Disease; Diseases of metabolism; Eicosanoid ligand-binding receptors; Endogenous sterols; Estrogen biosynthesis; Fatty acid metabolism; Fatty acids; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Methylation; Mitochondrial biogenesis; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Post-translational protein modification; Prostanoid ligand receptors; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation; Xenobiotics"}
{"pert_id":"BRD-K05977355","pert_iname":"fluconazole","canonical_smiles":"OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F","inchi_key":"RFHAOTPXVQNOHP-UHFFFAOYSA-N","target":"CYP51A1","MOA":"Sterol demethylase inhibitor","is_touchstone":1,"pubchem_cid":"3365","chembl_id":"CHEMBL106","molregno":13758,"PubChem_ID":3365,"DrugBank_ID":"DB00196","pref_name":"FLUCONAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1990,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1988,"availability_type":1,"usan_stem":"-conazole","usan_stem_definition":"systemic antifungals (miconazole type)","indication_class":"Antifungal","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 51 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"fluconazole","MOAclue":"Sterol demethylase inhibitor","mergeMOA":"Sterol demethylase inhibitor; Cytochrome P450 51 inhibitor","t_gn_sym":"CYP2C9; CYP3A5; CYP3A7; CYP51A1","mergeTargets":"CYP51A1; CYP2C9; CYP3A5; CYP3A7","Ntar":4,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Fatty acid metabolism; Metabolism; Metabolism of lipids; Metabolism of steroids; Nervous system development; Phase I - Functionalization of compounds; Regulation of cholesterol biosynthesis by SREBP (SREBF); Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K29113274","pert_iname":"ketoconazole","canonical_smiles":"CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1","inchi_key":"XMAYWYJOQHXEEK-OZXSUGGESA-N","target":"CYP19A1; AR","MOA":"Sterol demethylase inhibitor","is_touchstone":0,"pubchem_cid":"3823","chembl_id":"CHEMBL157101","molregno":255904,"PubChem_ID":3823,"DrugBank_ID":"DB01026","pref_name":"KETOCONAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":1,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"availability_type":2,"usan_stem":"-conazole","usan_stem_definition":"systemic antifungals (miconazole type)","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 51 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"ketoconazole","MOAclue":"Sterol demethylase inhibitor","mergeMOA":"Sterol demethylase inhibitor; Cytochrome P450 51 inhibitor","t_gn_sym":"AR; CYP19A1; CYP21A2; CYP3A5; CYP3A7; CYP51A1; KCNA10; KCNH2; NR1I2; NR1I3","mergeTargets":"CYP19A1; AR; CYP21A2; CYP3A5; CYP3A7; CYP51A1; KCNA10; KCNH2; NR1I2; NR1I3","Ntar":10,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Biological oxidations; Cardiac conduction; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Defective CYP21A2 causes AH3; Deubiquitination; Developmental Biology; Disease; Diseases of metabolism; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Estrogen biosynthesis; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; Muscle contraction; Nervous system development; Neuronal System; Nuclear Receptor transcription pathway; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Post-translational protein modification; Potassium Channels; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of cholesterol biosynthesis by SREBP (SREBF); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-A38350138","pert_iname":"ketoconazole","canonical_smiles":"CC(=O)N1CCN(CC1)c1ccc(OCC2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1","inchi_key":"XMAYWYJOQHXEEK-NASUQTAISA-N","target":"CYP19A1; AR","MOA":"Sterol demethylase inhibitor","is_touchstone":0,"pubchem_cid":"3823","chembl_id":"CHEMBL157101","molregno":255904,"PubChem_ID":3823,"DrugBank_ID":"DB01026","pref_name":"KETOCONAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":1,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"availability_type":2,"usan_stem":"-conazole","usan_stem_definition":"systemic antifungals (miconazole type)","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 51 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"ketoconazole","MOAclue":"Sterol demethylase inhibitor","mergeMOA":"Sterol demethylase inhibitor; Cytochrome P450 51 inhibitor","t_gn_sym":"AR; CYP19A1; CYP21A2; CYP3A5; CYP3A7; CYP51A1; KCNA10; KCNH2; NR1I2; NR1I3","mergeTargets":"CYP19A1; AR; CYP21A2; CYP3A5; CYP3A7; CYP51A1; KCNA10; KCNH2; NR1I2; NR1I3","Ntar":10,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Biological oxidations; Cardiac conduction; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Defective CYP21A2 causes AH3; Deubiquitination; Developmental Biology; Disease; Diseases of metabolism; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Estrogen biosynthesis; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; Muscle contraction; Nervous system development; Neuronal System; Nuclear Receptor transcription pathway; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Post-translational protein modification; Potassium Channels; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of cholesterol biosynthesis by SREBP (SREBF); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-A76019558","pert_iname":"ketoconazole","canonical_smiles":"CC(=O)N1CCN(CC1)c2ccc(OCC3COC(Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2","inchi_key":"XMAYWYJOQHXEEK-UHFFFAOYSA-N","target":"CYP19A1; AR","MOA":"Sterol demethylase inhibitor","is_touchstone":0,"pubchem_cid":"3823","chembl_id":"CHEMBL157101","molregno":255904,"PubChem_ID":3823,"DrugBank_ID":"DB01026","pref_name":"KETOCONAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":1,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"availability_type":2,"usan_stem":"-conazole","usan_stem_definition":"systemic antifungals (miconazole type)","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 51 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"ketoconazole","MOAclue":"Sterol demethylase inhibitor","mergeMOA":"Sterol demethylase inhibitor; Cytochrome P450 51 inhibitor","t_gn_sym":"AR; CYP19A1; CYP21A2; CYP3A5; CYP3A7; CYP51A1; KCNA10; KCNH2; NR1I2; NR1I3","mergeTargets":"CYP19A1; AR; CYP21A2; CYP3A5; CYP3A7; CYP51A1; KCNA10; KCNH2; NR1I2; NR1I3","Ntar":10,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Biological oxidations; Cardiac conduction; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Defective CYP19A1 causes AEXS; Defective CYP21A2 causes AH3; Deubiquitination; Developmental Biology; Disease; Diseases of metabolism; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; Estrogen biosynthesis; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; Muscle contraction; Nervous system development; Neuronal System; Nuclear Receptor transcription pathway; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Post-translational protein modification; Potassium Channels; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of cholesterol biosynthesis by SREBP (SREBF); SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K48168960","pert_iname":"propylthiouracil","canonical_smiles":"CCCc1cc(=O)[nH]c(=S)[nH]1","inchi_key":"KNAHARQHSZJURB-UHFFFAOYSA-N","target":"DIO1; TPO","MOA":"Thyroid peroxidase inhibitor","is_touchstone":1,"pubchem_cid":"657298","chembl_id":"CHEMBL1518","molregno":421208,"PubChem_ID":657298,"DrugBank_ID":"DB00550","pref_name":"PROPYLTHIOURACIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1947,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-racil; -uracil","usan_stem_definition":"uracil type antineoplastics; uracil derivatives used as thyroid antagonists and as antineoplastics","indication_class":"Thyroid Inhibitor","withdrawn_flag":0,"mechanism_of_action":"Thyroid peroxidase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"propylthiouracil","MOAclue":"Thyroid peroxidase inhibitor","mergeMOA":"Thyroid peroxidase inhibitor","t_gn_sym":"DIO1; TPO","mergeTargets":"DIO1; TPO","Ntar":2,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Regulation of thyroid hormone activity; Thyroxine biosynthesis"}
{"pert_id":"BRD-A49399758","pert_iname":"desmopressin-acetate","canonical_smiles":"NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)CCSSCC(NC(=O)C(CC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)NCC(N)=O","inchi_key":"NFLWUMRGJYTJIN-UHFFFAOYSA-N","target":"AVPR1A; AVPR1B; AVPR2","MOA":"Vasopressin receptor agonist","NameAliasMer":"desmopressin-acetate","mergeMOA":"Vasopressin receptor agonist","mergeTargets":"AVPR1A; AVPR1B; AVPR2","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Defective AVP does not bind AVPR1A,B and causes neurohypophyseal diabetes insipidus (NDI); Defective AVP does not bind AVPR2 and causes neurohypophyseal diabetes insipidus (NDI); Disease; Disorders of transmembrane transporters; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Peptide ligand-binding receptors; SLC transporter disorders; Signal Transduction; Signaling by GPCR; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins; Vasopressin-like receptors; Vesicle-mediated transport"}
{"pert_id":"BRD-K93331255","pert_iname":"lypressin","canonical_smiles":"NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O","inchi_key":"BJFIDCADFRDPIO-DZCXQCEKSA-N","target":"AVPR1A; AVPR1B; AVPR2","MOA":"Vasopressin receptor agonist","is_touchstone":1,"pubchem_cid":"644076","chembl_id":"CHEMBL1200690","molregno":674641,"PubChem_ID":644076,"DrugBank_ID":"DB14642","pref_name":"LYPRESSIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Protein","first_approval":1982,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1965,"availability_type":0,"usan_stem":"-pressin","usan_stem_definition":"vasoconstrictors (vasopressin derivatives)","indication_class":"Antidiuretic; Vasoconstrictor","withdrawn_flag":0,"mechanism_of_action":"Vasopressin receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"lypressin","MOAclue":"Vasopressin receptor agonist","mergeMOA":"Vasopressin receptor agonist","t_gn_sym":"AVPR1A; AVPR1B; AVPR2","mergeTargets":"AVPR1A; AVPR1B; AVPR2","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Defective AVP does not bind AVPR1A,B and causes neurohypophyseal diabetes insipidus (NDI); Defective AVP does not bind AVPR2 and causes neurohypophyseal diabetes insipidus (NDI); Disease; Disorders of transmembrane transporters; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Peptide ligand-binding receptors; SLC transporter disorders; Signal Transduction; Signaling by GPCR; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins; Vasopressin-like receptors; Vesicle-mediated transport"}
{"pert_id":"BRD-K93034159","pert_iname":"cladribine","canonical_smiles":"Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1","inchi_key":"PTOAARAWEBMLNO-KVQBGUIXSA-N","target":"ADA","MOA":"Adenosine deaminase inhibitor; Ribonucleoside reductase inhibitor","is_touchstone":1,"pubchem_cid":"20279","chembl_id":"CHEMBL1619","molregno":467361,"PubChem_ID":20279,"DrugBank_ID":"DB00242","pref_name":"CLADRIBINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1993,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1992,"availability_type":1,"usan_stem":"-ribine","usan_stem_definition":"ribofuranil derivatives (pyrazofurin type)","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Activated by the deoxycytidine kinase to a toxic compound, which then gets incorporated into DNA","NameAliasMer":"cladribine","MOAclue":"Adenosine deaminase inhibitor; Ribonucleoside reductase inhibitor","mergeMOA":"Adenosine deaminase inhibitor; Ribonucleoside reductase inhibitor; DNA inhibitor","t_gn_sym":"ADA; APAF1; DCK; DGUOK; PNP; POLA1; POLE; POLE2; POLE3; POLE4; RRM1; RRM2; RRM2B","mergeTargets":"ADA; APAF1; DCK; DGUOK; PNP; POLA1; POLE; POLE2; POLE3; POLE4; RRM1; RRM2; RRM2B","Ntar":13,"isLAD":false,"Target_pathway":"Activation of caspases through apoptosome-mediated cleavage; Activation of the pre-replicative complex; Apoptosis; Apoptotic factor-mediated response; Base Excision Repair; Cell Cycle; Cell Cycle, Mitotic; Chromosome Maintenance; Cytochrome c-mediated apoptotic response; DNA Damage Bypass; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; DNA replication initiation; DNA strand elongation; Defective pyroptosis; Disease; Diseases of programmed cell death; Dual Incision in GG-NER; Dual incision in TC-NER; E2F mediated regulation of DNA replication; Extension of Telomeres; Formation of apoptosome; G1/S Transition; G1/S-Specific Transcription; Gap-filling DNA repair synthesis and ligation in GG-NER; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Homology Directed Repair; Immune System; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Innate Immune System; Interconversion of nucleotide di- and triphosphates; Intrinsic Pathway for Apoptosis; Lagging Strand Synthesis; Leading Strand Synthesis; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition; Neutrophil degranulation; Nucleobase catabolism; Nucleotide Excision Repair; Nucleotide salvage; PCNA-Dependent Long Patch Base Excision Repair; Polymerase switching; Polymerase switching on the C-strand of the telomere; Processive synthesis on the lagging strand; Programmed Cell Death; Purine catabolism; Purine salvage; Pyrimidine salvage; RNA Polymerase II Transcription; Recognition of DNA damage by PCNA-containing replication complex; Regulation of the apoptosome activity; Removal of the Flap Intermediate; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); S Phase; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Synthesis of DNA; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Death Genes; Telomere C-strand (Lagging Strand) Synthesis; Telomere C-strand synthesis initiation; Telomere Maintenance; Termination of translesion DNA synthesis; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Translesion synthesis by Y family DNA polymerases bypasses lesions on DNA template"}
{"pert_id":"BRD-K97799481","pert_iname":"theophylline","canonical_smiles":"Cn1c2nc[nH]c2c(=O)n(C)c1=O","inchi_key":"ZFXYFBGIUFBOJW-UHFFFAOYSA-N","target":"ADORA1; ADORA2A; ADORA2B; ADORA3; PDE3A; PDE4A; PDE4B","MOA":"Adenosine receptor antagonist","is_touchstone":1,"pubchem_cid":"2153","chembl_id":"CHEMBL190","molregno":381693,"PubChem_ID":2153,"DrugBank_ID":"DB00277","pref_name":"THEOPHYLLINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1940,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1964,"availability_type":1,"indication_class":"Bronchodilator,Diuretic; Relaxant (smooth muscle),Relaxant (smooth muscle)","withdrawn_flag":0,"mechanism_of_action":"Adenosine receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"theophylline","MOAclue":"Adenosine receptor antagonist","mergeMOA":"Adenosine receptor antagonist","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3; APOA1BP; CHIA; CPNE1; CYP2E1; CYP3A4; HDAC2; HM13; NOMO1; PARP1; PDE3A; PDE4A; PDE4B; PDE5A; PDXK; RIC3; TTLL3","mergeTargets":"ADORA1; ADORA2A; ADORA2B; ADORA3; PDE3A; PDE4A; PDE4B; APOA1BP; CHIA; CPNE1; CYP2E1; CYP3A4; HDAC2; HM13; NOMO1; PARP1; PDE5A; PDXK; RIC3; TTLL3","Ntar":20,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Aflatoxin activation and detoxification; Anti-inflammatory response favouring Leishmania parasite infection; Base Excision Repair; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Carboxyterminal post-translational modifications of tubulin; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; DARPP-32 events; DNA Damage Recognition in GG-NER; DNA Double-Strand Break Repair; DNA Repair; Death Receptor Signalling; Developmental Biology; Digestion; Digestion and absorption; Digestion of dietary carbohydrate; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of SMAD2/3:SMAD4 transcriptional activity; Dual Incision in GG-NER; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; Epigenetic regulation of gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; Formation of Incision Complex in GG-NER; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); Glycerophospholipid biosynthesis; HDACs deacetylate histones; HDR through MMEJ (alt-NHEJ); Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Innate Immune System; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; NGF-independant TRKA activation; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; Nervous system development; Neutrophil degranulation; Nitric oxide stimulates guanylate cyclase; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Nucleotide Excision Repair; Nucleotide-like (purinergic) receptors; Opioid Signalling; PIP3 activates AKT signaling; POLB-Dependent Long Patch Base Excision Repair; PTEN Regulation; Phase I - Functionalization of compounds; Phospholipid metabolism; Platelet homeostasis; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; RHO GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; Regulation of HMOX1 expression and activity; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of Abasic Sites (AP sites); SARS-CoV Infections; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; SUMOylation of chromatin organization proteins; Signal Transduction; Signaling by ALK; Signaling by GPCR; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Surfactant metabolism; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Vitamins B6 activation to pyridoxal phosphate; Xenobiotics; cGMP effects; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1; vRNA Synthesis"}
{"pert_id":"BRD-M53001068","pert_iname":"aminophylline","canonical_smiles":"Cn1c(=O)n(C)c2nc[nH]c2c1=O.Cn1c(=O)n(C)c2nc[nH]c2c1=O","inchi_key":"NXSXRSNDUVSCRP-UHFFFAOYSA-N","target":"ADORA1; ADORA2A; ADORA2B; ADORA3; PDE3A","MOA":"Adenosine receptor antagonist","is_touchstone":0,"pubchem_cid":"18680317","NameAliasMer":"aminophylline","mergeMOA":"Adenosine receptor antagonist","t_gn_sym":"ADORA1; ADORA3; HDAC2; PDE3A","mergeTargets":"ADORA1; ADORA2A; ADORA2B; ADORA3; PDE3A; HDAC2","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants; Constitutive Signaling by NOTCH1 PEST Domain Mutants; Death Receptor Signalling; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; EGR2 and SOX10-mediated initiation of Schwann cell myelination; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; Epigenetic regulation of gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HDACs deacetylate histones; Hemostasis; Infectious disease; Intracellular signaling by second messengers; Leishmania infection; Leishmania parasite growth and survival; MECP2 regulates neuronal receptors and channels; Metabolism of proteins; NGF-independant TRKA activation; NOTCH1 Intracellular Domain Regulates Transcription; Negative epigenetic regulation of rRNA expression; Nervous system development; NoRC negatively regulates rRNA expression; Notch-HLH transcription pathway; Nucleotide-like (purinergic) receptors; PIP3 activates AKT signaling; PTEN Regulation; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; Regulation of MECP2 expression and activity; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; SARS-CoV Infections; STAT3 nuclear events downstream of ALK signaling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of chromatin organization proteins; Signal Transduction; Signaling by ALK; Signaling by GPCR; Signaling by NOTCH; Signaling by NOTCH1; Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer; Signaling by NOTCH1 PEST Domain Mutants in Cancer; Signaling by NOTCH1 in Cancer; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; p75 NTR receptor-mediated signalling; p75NTR negatively regulates cell cycle via SC1"}
{"pert_id":"BRD-K49049886","pert_iname":"CGS-15943","canonical_smiles":"Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1","inchi_key":"MSJODEOZODDVGW-UHFFFAOYSA-N","target":"ADORA1; ADORA2A; ADORA2B","MOA":"Adenosine receptor antagonist","is_touchstone":1,"pubchem_cid":"2690","chembl_id":"CHEMBL16687","molregno":18409,"PubChem_ID":2690,"pref_name":"CGS-15943","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CGS-15943","MOAclue":"Adenosine receptor antagonist","mergeMOA":"Adenosine receptor antagonist","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3","mergeTargets":"ADORA1; ADORA2A; ADORA2B; ADORA3","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-K70507123","pert_iname":"doxofylline","canonical_smiles":"Cn1c2ncn(CC3OCCO3)c2c(=O)n(C)c1=O","inchi_key":"HWXIGFIVGWUZAO-UHFFFAOYSA-N","target":"ADORA1; PDE4A; PDE4B; PDE4C; PDE4D","MOA":"Adenosine receptor antagonist","is_touchstone":0,"pubchem_cid":"50942","chembl_id":"CHEMBL1527608","molregno":951492,"PubChem_ID":50942,"DrugBank_ID":"DB09273","pref_name":"DOXOFYLLINE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1990,"usan_stem":"-fylline","usan_stem_definition":"theophylline derivatives","indication_class":"Bronchodilator","withdrawn_flag":0,"NameAliasMer":"doxofylline","mergeMOA":"Adenosine receptor antagonist","t_gn_sym":"ADORA2A; ADRB2; PDE2A","mergeTargets":"ADORA1; PDE4A; PDE4B; PDE4C; PDE4D; ADORA2A; ADRB2; PDE2A","Ntar":8,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; DARPP-32 events; Deubiquitination; Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; NGF-independant TRKA activation; Nitric oxide stimulates guanylate cyclase; Nucleotide-like (purinergic) receptors; Opioid Signalling; Platelet homeostasis; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism; Ub-specific processing proteases; Vesicle-mediated transport; cGMP effects"}
{"pert_id":"BRD-K83064458","pert_iname":"etofylline","canonical_smiles":"Cn1c2ncn(CCO)c2c(=O)n(C)c1=O","inchi_key":"NWPRCRWQMGIBOT-UHFFFAOYSA-N","target":"ADORA1","MOA":"Adenosine receptor antagonist","is_touchstone":0,"pubchem_cid":"1892","chembl_id":"CHEMBL699","molregno":32533,"PubChem_ID":1892,"pref_name":"ETOFYLLINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-fylline","usan_stem_definition":"theophylline derivatives","withdrawn_flag":0,"NameAliasMer":"etofylline","mergeMOA":"Adenosine receptor antagonist","mergeTargets":"ADORA1","Ntar":1,"isLAD":false,"Target_pathway":"Adenosine P1 receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K87774949","pert_iname":"istradefylline","canonical_smiles":"CCn1c2nc(C=Cc3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O","inchi_key":"IQVRBWUUXZMOPW-PKNBQFBNSA-N","target":"ADORA1; ADORA2A","MOA":"Adenosine receptor antagonist","NameAliasMer":"istradefylline","mergeMOA":"Adenosine receptor antagonist","mergeTargets":"ADORA1; ADORA2A","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-K37618799","pert_iname":"MRS-1220","canonical_smiles":"Clc1ccc2nc(NC(=O)Cc3ccccc3)n3nc(nc3c2c1)-c1ccco1","inchi_key":"TWWFAXQOKNBUCR-UHFFFAOYSA-N","target":"ADORA3","MOA":"Adenosine receptor antagonist","is_touchstone":1,"pubchem_cid":"393595","chembl_id":"CHEMBL88147","molregno":142294,"PubChem_ID":393595,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MRS-1220","MOAclue":"Adenosine receptor antagonist","mergeMOA":"Adenosine receptor antagonist","t_gn_sym":"ADORA2B; ADORA3","mergeTargets":"ADORA3; ADORA2B","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-A06784547","pert_iname":"MRS-1334","canonical_smiles":"CCOC(=O)C1=C(C)NC(=C(C1C#Cc2ccccc2)C(=O)OCc3ccc(cc3)[N+](=O)[O-])c4ccccc4","inchi_key":"QFLOJAMZLQXHFS-UHFFFAOYSA-N","target":"ADORA3","MOA":"Adenosine receptor antagonist","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"MRS-1334","MOAclue":"Adenosine receptor antagonist","mergeMOA":"Adenosine receptor antagonist","mergeTargets":"ADORA3","Ntar":1,"isLAD":false,"Target_pathway":"Adenosine P1 receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K72024482","pert_iname":"MRS-1754","canonical_smiles":"CCCn1c(=O)n(CCC)c2nc([nH]c2c1=O)c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3","inchi_key":"AJBBEYXFRYFVNM-UHFFFAOYSA-N","target":"ADORA2B","MOA":"Adenosine receptor antagonist","is_touchstone":1,"pubchem_cid":"6603931","chembl_id":"CHEMBL273807","molregno":18536,"PubChem_ID":6603931,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MRS-1754","MOAclue":"Adenosine receptor antagonist","mergeMOA":"Adenosine receptor antagonist","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3","mergeTargets":"ADORA2B; ADORA1; ADORA2A; ADORA3","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-K46290096","pert_iname":"preladenant","canonical_smiles":"COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1","inchi_key":"DTYWJKSSUANMHD-UHFFFAOYSA-N","target":"ADORA2A","MOA":"Adenosine receptor antagonist","NameAliasMer":"preladenant","mergeMOA":"Adenosine receptor antagonist","mergeTargets":"ADORA2A","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-K10177585","pert_iname":"PSB-11","canonical_smiles":"CC[C@@H]1CN2C(=N1)c1[nH]c(nc1N(C)C2=O)-c1ccccc1","inchi_key":"RGDHRCXUMURWBJ-LLVKDONJSA-N","target":"ADORA3","MOA":"Adenosine receptor antagonist","is_touchstone":1,"pubchem_cid":"9882625","NameAliasMer":"PSB-11","MOAclue":"Adenosine receptor antagonist","mergeMOA":"Adenosine receptor antagonist","t_gn_sym":"ADORA1; ADORA2A; ADORA3","mergeTargets":"ADORA3; ADORA1; ADORA2A","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-K49027941","pert_iname":"PSB-1115","canonical_smiles":"CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(O)(=O)=O","inchi_key":"UYDRRQPGDSIMNU-UHFFFAOYSA-N","target":"ADORA1; ADORA2B","MOA":"Adenosine receptor antagonist","is_touchstone":1,"pubchem_cid":"5311479","chembl_id":"CHEMBL8565","molregno":4485,"PubChem_ID":5311479,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSB-1115","MOAclue":"Adenosine receptor antagonist","mergeMOA":"Adenosine receptor antagonist","t_gn_sym":"ADORA1; ADORA2B; ADORA3","mergeTargets":"ADORA1; ADORA2B; ADORA3","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-A70407468","pert_iname":"PSB-36","canonical_smiles":"CCCCn1c(=O)n(CCCO)c2nc([nH]c2c1=O)C12CC3CC1CC(C2)C3","inchi_key":"CIBIXJYFYPFMTN-UHFFFAOYSA-N","target":"ADORA1","MOA":"Adenosine receptor antagonist","is_touchstone":1,"pubchem_cid":"11689583","chembl_id":"CHEMBL1316674","molregno":740558,"PubChem_ID":11689583,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PSB-36","MOAclue":"Adenosine receptor antagonist","mergeMOA":"Adenosine receptor antagonist","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3","mergeTargets":"ADORA1; ADORA2A; ADORA2B; ADORA3","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-K40213712","pert_iname":"SAL-1","canonical_smiles":"O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1","inchi_key":"HAUGRYOERYOXHX-UHFFFAOYSA-N","target":"ADORA2B","MOA":"Adenosine receptor antagonist","is_touchstone":1,"pubchem_cid":"5372720","chembl_id":"CHEMBL68500","molregno":108752,"PubChem_ID":5372720,"pref_name":"ALLOXAZINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SAL-1","MOAclue":"Adenosine receptor antagonist","mergeMOA":"Adenosine receptor antagonist","t_gn_sym":"ADORA2A; ADORA2B","mergeTargets":"ADORA2B; ADORA2A","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-K46469693","pert_iname":"SCH-442416","canonical_smiles":"COc1ccc(CCCn2ncc3c4nc(nn4c(N)nc23)c5ccco5)cc1","inchi_key":"AEULVFLPCJOBCE-UHFFFAOYSA-N","target":"ADORA1; ADORA2A","MOA":"Adenosine receptor antagonist","is_touchstone":1,"pubchem_cid":"10668061","chembl_id":"CHEMBL136689","molregno":227480,"PubChem_ID":10668061,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SCH-442416","MOAclue":"Adenosine receptor antagonist","mergeMOA":"Adenosine receptor antagonist","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3","mergeTargets":"ADORA1; ADORA2A; ADORA2B; ADORA3","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-K81225797","pert_iname":"SCH-58261","canonical_smiles":"Nc1nc2n(CCc3ccccc3)ncc2c2nc(nn12)-c1ccco1","inchi_key":"UTLPKQYUXOEJIL-UHFFFAOYSA-N","target":"ADORA1; ADORA2A","MOA":"Adenosine receptor antagonist","is_touchstone":1,"pubchem_cid":"176408","chembl_id":"CHEMBL17127","molregno":18511,"PubChem_ID":176408,"pref_name":"SCH-58261","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SCH-58261","MOAclue":"Adenosine receptor antagonist","mergeMOA":"Adenosine receptor antagonist","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3","mergeTargets":"ADORA1; ADORA2A; ADORA2B; ADORA3","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-K34445261","pert_iname":"SLV-320","canonical_smiles":"O[C@H]1CC[C@@H](CC1)Nc1nc(nc2[nH]ccc12)-c1ccccc1","inchi_key":"RBZNJGHIKXAKQE-HDJSIYSDSA-N","target":"ADORA1","MOA":"Adenosine receptor antagonist","NameAliasMer":"SLV-320","mergeMOA":"Adenosine receptor antagonist","mergeTargets":"ADORA1","Ntar":1,"isLAD":false,"Target_pathway":"Adenosine P1 receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K93045741","pert_iname":"tozadenant","canonical_smiles":"COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12","inchi_key":"XNBRWUQWSKXMPW-UHFFFAOYSA-N","target":"ADORA2A","MOA":"Adenosine receptor antagonist","NameAliasMer":"tozadenant","mergeMOA":"Adenosine receptor antagonist","mergeTargets":"ADORA2A","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-K19605405","pert_iname":"ZM-241385","canonical_smiles":"Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1","inchi_key":"PWTBZOIUWZOPFT-UHFFFAOYSA-N","target":"ADORA1; ADORA2A; ADORA2B","MOA":"Adenosine receptor antagonist","is_touchstone":1,"pubchem_cid":"176407","chembl_id":"CHEMBL113142","molregno":184427,"PubChem_ID":176407,"DrugBank_ID":"DB08770","pref_name":"ZM-241385","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ZM-241385","MOAclue":"Adenosine receptor antagonist","mergeMOA":"Adenosine receptor antagonist","t_gn_sym":"ADORA1; ADORA2A; ADORA2B; ADORA3","mergeTargets":"ADORA1; ADORA2A; ADORA2B; ADORA3","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of TRKA receptors; Adenosine P1 receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism of proteins; NGF-independant TRKA activation; Nucleotide-like (purinergic) receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism"}
{"pert_id":"BRD-K62734952","pert_iname":"arglabin","canonical_smiles":"CC1=CC[C@]23O[C@@]2(C)CC[C@@H]2[C@H](OC(=O)C2=C)[C@@H]13","inchi_key":"UVJYAKBJSGRTHA-CUZKYEQNSA-N","target":"FNTA; NFKB1","MOA":"Farnesyltransferase inhibitor","NameAliasMer":"arglabin","mergeMOA":"Farnesyltransferase inhibitor","mergeTargets":"FNTA; NFKB1","Ntar":2,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Adaptive Immune System; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; IkBA variant leads to EDA-ID; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-17 signaling; Leishmania infection; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; RAF/MAP kinase cascade; RAS processing; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Signal Transduction; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; The phototransduction cascade; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; Visual phototransduction; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K75532464","pert_iname":"FTI-276","canonical_smiles":"CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(O)=O","inchi_key":"ZIXDDEATQSBHHL-BEFAXECRSA-N","target":"FNTA","MOA":"Farnesyltransferase inhibitor","is_touchstone":1,"pubchem_cid":"395754","NameAliasMer":"FTI-276","MOAclue":"Farnesyltransferase inhibitor","mergeMOA":"Farnesyltransferase inhibitor","t_gn_sym":"FNTA; FNTB","mergeTargets":"FNTA; FNTB","Ntar":2,"isLAD":false,"Target_pathway":"Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Inactivation, recovery and regulation of the phototransduction cascade; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; Sensory Perception; Signal Transduction; The phototransduction cascade; Visual phototransduction"}
{"pert_id":"BRD-K41599323","pert_iname":"lonafarnib","canonical_smiles":"NC(=O)N1CCC(CC(=O)N2CCC(CC2)[C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c23)CC1","inchi_key":"DHMTURDWPRKSOA-RUZDIDTESA-N","target":"FNTA","MOA":"Farnesyltransferase inhibitor","NameAliasMer":"lonafarnib","mergeMOA":"Farnesyltransferase inhibitor","t_gn_sym":"FNTA; FNTB; IGFBP3; RP11-598P20.5","mergeTargets":"FNTA; FNTB; IGFBP3; RP11-598P20.5","Ntar":4,"isLAD":false,"Target_pathway":"Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Gene expression (Transcription); Generic Transcription Pathway; Inactivation, recovery and regulation of the phototransduction cascade; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism of proteins; Post-translational protein modification; Post-translational protein phosphorylation; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; RNA Polymerase II Transcription; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Sensory Perception; Signal Transduction; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of Death Receptors and Ligands; The phototransduction cascade; Transcriptional Regulation by TP53; Visual phototransduction"}
{"pert_id":"BRD-K52075040","pert_iname":"cerulenin","canonical_smiles":"CC=CCC=CCCC(=O)[C@H]1O[C@H]1C(N)=O","inchi_key":"GVEZIHKRYBHEFX-NQQPLRFYSA-N","target":"FASN","MOA":"Fatty acid synthase inhibitor","is_touchstone":0,"pubchem_cid":"5282054","chembl_id":"CHEMBL45627","molregno":71741,"PubChem_ID":5282054,"DrugBank_ID":"DB01034","pref_name":"CERULENIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cerulenin","mergeMOA":"Fatty acid synthase inhibitor","t_gn_sym":"FASN","mergeTargets":"FASN","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); ChREBP activates metabolic gene expression; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Integration of energy metabolism; Metabolism; Metabolism of lipids; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 and NR1H3-mediated signaling; Regulation of cholesterol biosynthesis by SREBP (SREBF); Signal Transduction; Signaling by Nuclear Receptors; Vitamin B5 (pantothenate) metabolism"}
{"pert_id":"BRD-K28667793","pert_iname":"pyrazinamide","canonical_smiles":"NC(=O)c1cnccn1","inchi_key":"IPEHBUMCGVEMRF-UHFFFAOYSA-N","target":"FASN","MOA":"Fatty acid synthase inhibitor","is_touchstone":1,"pubchem_cid":"1046","chembl_id":"CHEMBL614","molregno":23522,"PubChem_ID":1046,"DrugBank_ID":"DB00339","pref_name":"PYRAZINAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1971,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antibacterial (tuberculostatic)","withdrawn_flag":0,"mechanism_of_action":"70S ribosome inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"pyrazinamide","MOAclue":"Fatty acid synthase inhibitor","mergeMOA":"Fatty acid synthase inhibitor; 70S ribosome inhibitor","t_gn_sym":"EPX; FASN; LPO; MPO","mergeTargets":"FASN; EPX; LPO; MPO","Ntar":4,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); ChREBP activates metabolic gene expression; Events associated with phagocytolytic activity of PMN cells; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Immune System; Innate Immune System; Integration of energy metabolism; Metabolism; Metabolism of lipids; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 and NR1H3-mediated signaling; Neutrophil degranulation; ROS and RNS production in phagocytes; Regulation of cholesterol biosynthesis by SREBP (SREBF); Signal Transduction; Signaling by Nuclear Receptors; Vitamin B5 (pantothenate) metabolism"}
{"pert_id":"BRD-K13474508","pert_iname":"L-655708","canonical_smiles":"CCOC(=O)c1ncn-2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc-21","inchi_key":"YKYOQIXTECBVBB-AWEZNQCLSA-N","target":"GABRA5","MOA":"GABA receptor inverse agonist","is_touchstone":1,"pubchem_cid":"5311203","chembl_id":"CHEMBL52030","molregno":80527,"PubChem_ID":5311203,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-655708","MOAclue":"GABA receptor inverse agonist","mergeMOA":"GABA receptor inverse agonist","t_gn_sym":"GABRA2; GABRA3; GABRA5; GABRG2","mergeTargets":"GABRA5; GABRA2; GABRA3; GABRG2","Ntar":4,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A84389091","pert_iname":"L-655708","canonical_smiles":"CCOC(=O)c1ncn-2c1C3CCCN3C(=O)c4cc(OC)ccc42","inchi_key":"YKYOQIXTECBVBB-UHFFFAOYSA-N","target":"GABRA5","MOA":"GABA receptor inverse agonist","is_touchstone":1,"pubchem_cid":"5311203","chembl_id":"CHEMBL52030","molregno":80527,"PubChem_ID":5311203,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-655708","MOAclue":"GABA receptor inverse agonist","mergeMOA":"GABA receptor inverse agonist","t_gn_sym":"GABRA2; GABRA3; GABRA5; GABRG2","mergeTargets":"GABRA5; GABRA2; GABRA3; GABRG2","Ntar":4,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A05729358","pert_iname":"CPCCOEt","canonical_smiles":"CCOC(=O)C12CC1C(=N/O)c1ccccc1O2","inchi_key":"FXCTZFMSAHZQTR-KAMYIIQDSA-N","target":"GRM1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"6278000","chembl_id":"CHEMBL327783","molregno":143343,"PubChem_ID":6278000,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CPCCOEt","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRM1","mergeTargets":"GRM1","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K23163214","pert_iname":"dizocilpine","canonical_smiles":"C[C@@]12N[C@@H](Cc3ccccc13)c1ccccc21","inchi_key":"LBOJYSIDWZQNJS-JKSUJKDBSA-N","target":"GRIN1; GRIN2A; GRIN2B","MOA":"Glutamate receptor antagonist","is_touchstone":0,"pubchem_cid":"16219612","chembl_id":"CHEMBL465477","molregno":465345,"PubChem_ID":16219612,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dizocilpine","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRIN1; GRIN2A","mergeTargets":"GRIN1; GRIN2A; GRIN2B","Ntar":3,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K63919159","pert_iname":"aptiganel","canonical_smiles":"CCc1cccc(c1)N(C)C(=N)Nc1cccc2ccccc12","inchi_key":"BFNCJMURTMZBTE-UHFFFAOYSA-N","target":"GRIN1","MOA":"Glutamate receptor antagonist","NameAliasMer":"aptiganel","mergeMOA":"Glutamate receptor antagonist","mergeTargets":"GRIN1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Synaptic adhesion-like molecules; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K62387885","pert_iname":"basimglurant","canonical_smiles":"Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1","inchi_key":"UPZWINBEAHDTLA-UHFFFAOYSA-N","target":"GRM5","MOA":"Glutamate receptor antagonist","NameAliasMer":"basimglurant","mergeMOA":"Glutamate receptor antagonist","mergeTargets":"GRM5","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K54704028","pert_iname":"BAY-36-7620","canonical_smiles":"C=C1C[C@@H]2COC(=O)[C@]2(Cc3ccc4ccccc4c3)C1","inchi_key":"CVIRWLJKDBYYOG-MJGOQNOKSA-N","target":"GRM1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"9903757","chembl_id":"CHEMBL254372","molregno":424781,"PubChem_ID":9903757,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BAY-36-7620","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRM1","mergeTargets":"GRM1","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A41630653","pert_iname":"BRD-A41630653","canonical_smiles":"COc1ccc2CC3C4CCCC[C@@]4(CCN3C)c2c1","inchi_key":"MKXZASYAUGDDCJ-VJFUWPCTSA-N","target":"SIGMAR1; SLC6A4","MOA":"Glutamate receptor antagonist","is_touchstone":0,"pubchem_cid":"64650","chembl_id":"CHEMBL1873845","molregno":1214416,"PubChem_ID":64650,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-A41630653","mergeMOA":"Glutamate receptor antagonist","mergeTargets":"SIGMAR1; SLC6A4","Ntar":2,"isLAD":false,"Target_pathway":"Disease; Infectious disease; Neuronal System; Neurotransmitter clearance; Potential therapeutics for SARS; SARS-CoV Infections; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K18324993","pert_iname":"budipine","canonical_smiles":"CC(C)(C)N1CCC(CC1)(c1ccccc1)c1ccccc1","inchi_key":"QIHLUZAFSSMXHQ-UHFFFAOYSA-N","target":"GRIN1","MOA":"Glutamate receptor antagonist","NameAliasMer":"budipine","mergeMOA":"Glutamate receptor antagonist","mergeTargets":"GRIN1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Synaptic adhesion-like molecules; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K19438463","pert_iname":"CNQX","canonical_smiles":"[O-][N+](=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1C#N","inchi_key":"RPXVIAFEQBNEAX-UHFFFAOYSA-N","target":"GRIA1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"3721046","chembl_id":"CHEMBL222418","molregno":370657,"PubChem_ID":3721046,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CNQX","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRIA1; GRIA3; GRIA4","mergeTargets":"GRIA1; GRIA3; GRIA4","Ntar":3,"isLAD":false,"Target_pathway":"Activation of AMPA receptors; Activation of NMDA receptors and postsynaptic events; Asparagine N-linked glycosylation; COPII-mediated vesicle transport; Cargo concentration in the ER; ER to Golgi Anterograde Transport; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Long-term potentiation; Membrane Trafficking; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Post-translational protein modification; Protein-protein interactions at synapses; Synaptic adhesion-like molecules; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport"}
{"pert_id":"BRD-K53545112","pert_iname":"CNQX","canonical_smiles":"Oc1nc2cc(C#N)c(cc2nc1O)[N+](=O)[O-]","inchi_key":"RPXVIAFEQBNEAX-UHFFFAOYSA-N","target":"GRIA1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"3721046","chembl_id":"CHEMBL222418","molregno":370657,"PubChem_ID":3721046,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CNQX","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRIA1; GRIA3; GRIA4","mergeTargets":"GRIA1; GRIA3; GRIA4","Ntar":3,"isLAD":false,"Target_pathway":"Activation of AMPA receptors; Activation of NMDA receptors and postsynaptic events; Asparagine N-linked glycosylation; COPII-mediated vesicle transport; Cargo concentration in the ER; ER to Golgi Anterograde Transport; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Long-term potentiation; Membrane Trafficking; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Post-translational protein modification; Protein-protein interactions at synapses; Synaptic adhesion-like molecules; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport"}
{"pert_id":"BRD-K88304388","pert_iname":"dextrorphan","canonical_smiles":"CN1CC[C@]23CCCC[C@@H]3[C@@H]1Cc4ccc(O)cc42","inchi_key":"JAQUASYNZVUNQP-PVAVHDDUSA-N","target":"OPRD1; OPRK1; OPRM1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"5388990","chembl_id":"CHEMBL1426948","molregno":850832,"PubChem_ID":5388990,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dextrorphan","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRIN1; OPRD1; OPRK1; OPRM1; SLC6A2","mergeTargets":"OPRD1; OPRK1; OPRM1; GRIN1; SLC6A2","Ntar":5,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Defective SLC6A2 causes orthostatic intolerance (OI); Developmental Biology; Disease; Disorders of transmembrane transporters; EPH-Ephrin signaling; EPHB-mediated forward signaling; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Na+/Cl- dependent neurotransmitter transporters; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Peptide ligand-binding receptors; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-A61392169","pert_iname":"eliprodil","canonical_smiles":"OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1","inchi_key":"GGUSQTSTQSHJAH-UHFFFAOYSA-N","target":"GRIN1; GRIN2B","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"60703","chembl_id":"CHEMBL28564","molregno":41256,"PubChem_ID":60703,"DrugBank_ID":"DB12869","pref_name":"ELIPRODIL","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-dil","usan_stem_definition":"vasodilators (undefined group)","withdrawn_flag":0,"NameAliasMer":"eliprodil","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRIN1; GRIN2B","mergeTargets":"GRIN1; GRIN2B","Ntar":2,"isLAD":true,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K99107520","pert_iname":"felbamate","canonical_smiles":"NC(=O)OCC(COC(N)=O)c1ccccc1","inchi_key":"WKGXYQFOCVYPAC-UHFFFAOYSA-N","target":"GRIN3A; GRIN2A; GRIN2B","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"3331","chembl_id":"CHEMBL1094","molregno":150451,"PubChem_ID":3331,"DrugBank_ID":"DB00949","pref_name":"FELBAMATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1993,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1992,"availability_type":1,"usan_stem":"-bamate","usan_stem_definition":"tranquilizers/antiepileptics (propanediol and pentanediol groups)","indication_class":"Anti-Epileptic","withdrawn_flag":0,"mechanism_of_action":"Glutamate [NMDA] receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"felbamate","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist; Glutamate [NMDA] receptor antagonist","t_gn_sym":"CYP2E1; GRIN2A; GRIN2B; GRIN3A","mergeTargets":"GRIN3A; GRIN2A; GRIN2B; CYP2E1","Ntar":4,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of lipids; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation; Xenobiotics"}
{"pert_id":"BRD-K41160163","pert_iname":"fenobam","canonical_smiles":"CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1","inchi_key":"DWPQODZAOSWNHB-UHFFFAOYSA-N","target":"GRM5","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"162834","NameAliasMer":"fenobam","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRM5","mergeTargets":"GRM5","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K50720187","pert_iname":"flupirtine","canonical_smiles":"CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N","inchi_key":"JUUFBMODXQKSTD-UHFFFAOYSA-N","target":"KCNQ1; KCNQ2","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"25162978","NameAliasMer":"flupirtine","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"KCNQ1; KCNQ2; KCNQ3","mergeTargets":"KCNQ1; KCNQ2; KCNQ3","Ntar":3,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Neuronal System; Phase 2 - plateau phase; Phase 3 - rapid repolarisation; Potassium Channels; Voltage gated Potassium channels"}
{"pert_id":"BRD-A15010982","pert_iname":"HU-211","canonical_smiles":"CCCCCCC(C)(C)c1cc(O)c2[C@H]3CC(CO)=CCC3C(C)(C)Oc2c1","inchi_key":"SSQJFGMEZBFMNV-XJDOXCRVSA-N","target":"CNR1; CNR2; GRIN1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"9886498","chembl_id":"CHEMBL41721","molregno":57984,"PubChem_ID":9886498,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"HU-211","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"CNR1; CNR2; GLRA1; GLRA2; GLRA3; GPR55; GRIN1; NFKB1","mergeTargets":"CNR1; CNR2; GRIN1; GLRA1; GLRA2; GLRA3; GPR55; NFKB1","Ntar":8,"isLAD":false,"Target_pathway":"Activation of NF-kappaB in B cells; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Assembly and cell surface presentation of NMDA receptors; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); EPH-Ephrin signaling; EPHB-mediated forward signaling; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-17 signaling; Leishmania infection; Long-term potentiation; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post NMDA receptor activation events; Protein-protein interactions at synapses; Purinergic signaling in leishmaniasis infection; RAF/MAP kinase cascade; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Regulated proteolysis of p75NTR; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); Synaptic adhesion-like molecules; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A47065382","pert_iname":"huperzine-a","canonical_smiles":"C/C=C/1C2Cc3[nH]c(=O)ccc3C1(N)CC(=C2)C","inchi_key":"ZRJBHWIHUMBLCN-QDEBKDIKSA-N","target":"ACHE","MOA":"Glutamate receptor antagonist; Acetylcholinesterase inhibitor","is_touchstone":0,"pubchem_cid":"1253","chembl_id":"CHEMBL3184073","molregno":1673364,"PubChem_ID":1253,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"huperzine-a","MOAclue":"Acetylcholinesterase inhibitor","mergeMOA":"Glutamate receptor antagonist; Acetylcholinesterase inhibitor","t_gn_sym":"ACHE","mergeTargets":"ACHE","Ntar":1,"isLAD":true,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K15402119","pert_iname":"huperzine-a","canonical_smiles":"CC=C1/[C@H]2Cc3[nH]c(=O)ccc3[C@]1(N)CC(C)=C2","inchi_key":"ZRJBHWIHUMBLCN-JRYCNTDSSA-N","target":"ACHE","MOA":"Glutamate receptor antagonist; Acetylcholinesterase inhibitor","is_touchstone":0,"pubchem_cid":"1253","chembl_id":"CHEMBL3184073","molregno":1673364,"PubChem_ID":1253,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"huperzine-a","MOAclue":"Acetylcholinesterase inhibitor","mergeMOA":"Glutamate receptor antagonist; Acetylcholinesterase inhibitor","t_gn_sym":"ACHE","mergeTargets":"ACHE","Ntar":1,"isLAD":true,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K45888792","pert_iname":"huperzine-a","canonical_smiles":"CC=C1[C@@H]2Cc3nc(O)ccc3[C@@]1(N)CC(C)=C2","inchi_key":"ZRJBHWIHUMBLCN-SEQYCRGISA-N","target":"ACHE","MOA":"Glutamate receptor antagonist; Acetylcholinesterase inhibitor","is_touchstone":0,"pubchem_cid":"1253","chembl_id":"CHEMBL3184073","molregno":1673364,"PubChem_ID":1253,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"huperzine-a","MOAclue":"Acetylcholinesterase inhibitor","mergeMOA":"Glutamate receptor antagonist; Acetylcholinesterase inhibitor","t_gn_sym":"ACHE","mergeTargets":"ACHE","Ntar":1,"isLAD":true,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K97618845","pert_iname":"huperzine-a","canonical_smiles":"CC=C1[C@@H]2Cc3nc(O)ccc3[C@@]1(N)CC(C)=C2","inchi_key":"ZRJBHWIHUMBLCN-ZUZCIYMTSA-N","target":"ACHE","MOA":"Glutamate receptor antagonist; Acetylcholinesterase inhibitor","is_touchstone":0,"pubchem_cid":"1253","chembl_id":"CHEMBL3184073","molregno":1673364,"PubChem_ID":1253,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"huperzine-a","MOAclue":"Acetylcholinesterase inhibitor","mergeMOA":"Glutamate receptor antagonist; Acetylcholinesterase inhibitor","t_gn_sym":"ACHE","mergeTargets":"ACHE","Ntar":1,"isLAD":true,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A24191444","pert_iname":"ifenprodil","canonical_smiles":"CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1","inchi_key":"UYNVMODNBIQBMV-UHFFFAOYSA-N","target":"GRIN1; GRIN2B","MOA":"Glutamate receptor antagonist; Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"6419987","NameAliasMer":"ifenprodil","MOAclue":"Adrenergic receptor antagonist; Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist; Adrenergic receptor antagonist","t_gn_sym":"CELA1; EBP; GRIN1; GRIN2B","mergeTargets":"GRIN1; GRIN2B; CELA1; EBP","Ntar":4,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cholesterol biosynthesis; Cholesterol biosynthesis via desmosterol; Cholesterol biosynthesis via lathosterol; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of lipids; Metabolism of steroids; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K64670467","pert_iname":"JNJ-16259685","canonical_smiles":"COC1CCC(CC1)C(=O)c2ccc3nc4OCCCc4cc3c2","inchi_key":"QOTAQTRFJWLFCR-UHFFFAOYSA-N","target":"GRM1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"11313361","chembl_id":"CHEMBL254574","molregno":424783,"PubChem_ID":11313361,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JNJ-16259685","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRM1","mergeTargets":"GRM1","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K10176267","pert_iname":"L-701252","canonical_smiles":"Oc1c(C(=O)C2CC2)c(=O)[nH]c2cc(Cl)ccc12","inchi_key":"MXEFWCFPCLDOOG-UHFFFAOYSA-N","target":"GRIN1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"4237309","NameAliasMer":"L-701252","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRIN1","mergeTargets":"GRIN1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Synaptic adhesion-like molecules; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K08109516","pert_iname":"L-701324","canonical_smiles":"Oc1c(-c2cccc(Oc3ccccc3)c2)c(=O)[nH]c2cc(Cl)ccc12","inchi_key":"FLVRDMUHUXVRET-UHFFFAOYSA-N","target":"GRIN1; GRIN2A; GRIN2B","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"54682505","chembl_id":"CHEMBL31741","molregno":42096,"PubChem_ID":54682505,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-701324","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D","mergeTargets":"GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D","Ntar":5,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K55703048","pert_iname":"latrepirdine","canonical_smiles":"CN1CCc2c(C1)c1cc(C)ccc1n2CCc1ccc(C)nc1","inchi_key":"JNODQFNWMXFMEV-UHFFFAOYSA-N","target":"HTR6","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"197033","chembl_id":"CHEMBL589390","molregno":590783,"PubChem_ID":197033,"DrugBank_ID":"DB11725","pref_name":"LATREPIRDINE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2010,"usan_stem":"-pirdine","usan_stem_definition":"5-HT6 inhibitors","withdrawn_flag":0,"NameAliasMer":"latrepirdine","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRIN2B; HRH1; HTR6","mergeTargets":"HTR6; GRIN2B; HRH1","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Class A/1 (Rhodopsin-like receptors); Developmental Biology; Disease; EPH-Ephrin signaling; EPHB-mediated forward signaling; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K69763916","pert_iname":"LY-341495","canonical_smiles":"N[C@@](CC1c2ccccc2Oc3ccccc13)([C@H]4C[C@@H]4C(=O)O)C(=O)O","inchi_key":"VLZBRVJVCCNPRJ-KPHUOKFYSA-N","target":"GRM2; GRM3","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"9819927","chembl_id":"CHEMBL432038","molregno":143751,"PubChem_ID":9819927,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LY-341495","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRM2; GRM3; GRM7","mergeTargets":"GRM2; GRM3; GRM7","Ntar":3,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K87696786","pert_iname":"LY-456236","canonical_smiles":"COc1ccc(Nc2ncnc3ccc(OC)cc23)cc1","inchi_key":"XPJOMFBGKIABQW-UHFFFAOYSA-N","target":"GRM1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"9926999","chembl_id":"CHEMBL254575","molregno":424784,"PubChem_ID":9926999,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LY-456236","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRM1","mergeTargets":"GRM1","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K59753853","pert_iname":"MDL-29951","canonical_smiles":"OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O","inchi_key":"KNBSYZNKEAWABY-UHFFFAOYSA-N","target":"FBP1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"446916","chembl_id":"CHEMBL31344","molregno":42155,"PubChem_ID":446916,"DrugBank_ID":"DB04175","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"MDL-29951","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"FBP1; FBP2; GPR17","mergeTargets":"FBP1; FBP2; GPR17","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Eicosanoid ligand-binding receptors; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gluconeogenesis; Glucose metabolism; Leukotriene receptors; Metabolism; Metabolism of carbohydrates; Nucleotide-like (purinergic) receptors; P2Y receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K91938660","pert_iname":"memantine","canonical_smiles":"C[C@@]1(C[C@@H]2C[C@]3(C)C1)C[C@](N)(C2)C3","inchi_key":"BUGYDGFZZOZRHP-CDECOKDKSA-N","target":"GRIN1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"2842572","chembl_id":"CHEMBL1882685","molregno":1223256,"PubChem_ID":2842572,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"memantine","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"CYP2E1; GRIN1; GRIN2A; GRIN2B; GRIN3A; HTR3A","mergeTargets":"GRIN1; CYP2E1; GRIN2A; GRIN2B; GRIN3A; HTR3A","Ntar":6,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of lipids; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation; Xenobiotics"}
{"pert_id":"BRD-A79803969","pert_iname":"memantine","canonical_smiles":"CC12CC3CC(C)(C1)CC(N)(C3)C2","inchi_key":"BUGYDGFZZOZRHP-UHFFFAOYSA-N","target":"GRIN1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"2842572","chembl_id":"CHEMBL1882685","molregno":1223256,"PubChem_ID":2842572,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"memantine","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"CYP2E1; GRIN1; GRIN2A; GRIN2B; GRIN3A; HTR3A","mergeTargets":"GRIN1; CYP2E1; GRIN2A; GRIN2B; GRIN3A; HTR3A","Ntar":6,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of lipids; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation; Xenobiotics"}
{"pert_id":"BRD-K11796549","pert_iname":"NBQX","canonical_smiles":"NS(=O)(=O)c1cccc2c1c(cc1[nH]c(=O)c(=O)[nH]c21)[N+]([O-])=O","inchi_key":"UQNAFPHGVPVTAL-UHFFFAOYSA-N","target":"GRIA1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"3272524","chembl_id":"CHEMBL222519","molregno":370658,"PubChem_ID":3272524,"pref_name":"NBQX","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NBQX","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRIA1; GRIA3; GRIA4; GRIK1; GRIN1; GRIN2A; GRIN2B","mergeTargets":"GRIA1; GRIA3; GRIA4; GRIK1; GRIN1; GRIN2A; GRIN2B","Ntar":7,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of AMPA receptors; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of Na-permeable kainate receptors; Activation of kainate receptors upon glutamate binding; Asparagine N-linked glycosylation; Assembly and cell surface presentation of NMDA receptors; Axon guidance; COPII-mediated vesicle transport; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cargo concentration in the ER; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; ER to Golgi Anterograde Transport; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Ionotropic activity of kainate receptors; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Membrane Trafficking; Metabolism of proteins; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Post-translational protein modification; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport"}
{"pert_id":"BRD-K47717570","pert_iname":"NBQX","canonical_smiles":"NS(=O)(=O)c1cccc2c3nc(O)c(O)nc3cc([N+](=O)[O-])c12","inchi_key":"UQNAFPHGVPVTAL-UHFFFAOYSA-N","target":"GRIA1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"3272524","chembl_id":"CHEMBL222519","molregno":370658,"PubChem_ID":3272524,"pref_name":"NBQX","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NBQX","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRIA1; GRIA3; GRIA4; GRIK1; GRIN1; GRIN2A; GRIN2B","mergeTargets":"GRIA1; GRIA3; GRIA4; GRIK1; GRIN1; GRIN2A; GRIN2B","Ntar":7,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of AMPA receptors; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of Na-permeable kainate receptors; Activation of kainate receptors upon glutamate binding; Asparagine N-linked glycosylation; Assembly and cell surface presentation of NMDA receptors; Axon guidance; COPII-mediated vesicle transport; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cargo concentration in the ER; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; ER to Golgi Anterograde Transport; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Ionotropic activity of kainate receptors; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Membrane Trafficking; Metabolism of proteins; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Post-translational protein modification; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport"}
{"pert_id":"BRD-A10355991","pert_iname":"norketamine","canonical_smiles":"NC1(CCCCC1=O)c2ccccc2Cl","inchi_key":"BEQZHFIKTBVCAU-UHFFFAOYSA-N","target":"CYP3A4","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"123767","chembl_id":"CHEMBL1039","molregno":125181,"PubChem_ID":123767,"pref_name":"NORKETAMINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"norketamine","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"CYP2B6; CYP3A5; GRIN1","mergeTargets":"CYP3A4; CYP2B6; CYP3A5; GRIN1","Ntar":4,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Aflatoxin activation and detoxification; Assembly and cell surface presentation of NMDA receptors; Axon guidance; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Fatty acids; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of lipids; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Synaptic adhesion-like molecules; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation; Xenobiotics"}
{"pert_id":"BRD-K26979635","pert_iname":"NS-3694","canonical_smiles":"OC(=O)c1ccc(Cl)cc1NC(=O)Nc2cccc(c2)C(F)(F)F","inchi_key":"GNCZTZCPXFDPLI-UHFFFAOYSA-N","target":"CASP9","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"10109069","chembl_id":"CHEMBL154696","molregno":257864,"PubChem_ID":10109069,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NS-3694","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRIK1","mergeTargets":"CASP9; GRIK1","Ntar":2,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; Activation of Ca-permeable Kainate Receptor; Activation of Na-permeable kainate receptors; Activation of caspases through apoptosome-mediated cleavage; Activation of kainate receptors upon glutamate binding; Apoptosis; Apoptotic factor-mediated response; Caspase activation via Dependence Receptors in the absence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Constitutive Signaling by AKT1 E17K in Cancer; Cytochrome c-mediated apoptotic response; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Formation of apoptosome; Immune System; Innate Immune System; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Ionotropic activity of kainate receptors; NOD1/2 Signaling Pathway; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Programmed Cell Death; Regulation of the apoptosome activity; SMAC (DIABLO) binds to IAPs; SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes; SMAC, XIAP-regulated apoptotic response; Signal Transduction; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K41438959","pert_iname":"perampanel","canonical_smiles":"O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N","inchi_key":"PRMWGUBFXWROHD-UHFFFAOYSA-N","target":"GRIA1","MOA":"Glutamate receptor antagonist","NameAliasMer":"perampanel","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRIA1","mergeTargets":"GRIA1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of AMPA receptors; Activation of NMDA receptors and postsynaptic events; Asparagine N-linked glycosylation; COPII-mediated vesicle transport; Cargo concentration in the ER; ER to Golgi Anterograde Transport; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Long-term potentiation; Membrane Trafficking; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Post-translational protein modification; Protein-protein interactions at synapses; Synaptic adhesion-like molecules; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport"}
{"pert_id":"BRD-A36074203","pert_iname":"remacemide","canonical_smiles":"CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1","inchi_key":"YSGASDXSLKIKOD-UHFFFAOYSA-N","target":"GRIN1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"60510","NameAliasMer":"remacemide","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRIN1","mergeTargets":"GRIN1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Synaptic adhesion-like molecules; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-A63546914","pert_iname":"Ro-04-5595","canonical_smiles":"COc1cc2CCN(C)C(CCc3ccc(Cl)cc3)c2cc1O","inchi_key":"DSTWURHEHMZWEI-UHFFFAOYSA-N","target":"GRIN2B","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"46740","chembl_id":"CHEMBL1624380","molregno":1047331,"PubChem_ID":46740,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Ro-04-5595","mergeMOA":"Glutamate receptor antagonist","mergeTargets":"GRIN2B","Ntar":1,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K98157055","pert_iname":"SIB-1757","canonical_smiles":"Cc1ccc(O)c(N=Nc2ccccc2)n1","inchi_key":"LOCPVWIREQIGNQ-UHFFFAOYSA-N","target":"GRM5","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"6304902","NameAliasMer":"SIB-1757","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRM5","mergeTargets":"GRM5","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K67439147","pert_iname":"SIB-1893","canonical_smiles":"Cc1cccc(C=Cc2ccccc2)n1","inchi_key":"SISOFUCTXZKSOQ-UHFFFAOYSA-N","target":"GRM5","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"5311432","chembl_id":"CHEMBL88612","molregno":143131,"PubChem_ID":5311432,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SIB-1893","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRM4; GRM5","mergeTargets":"GRM5; GRM4","Ntar":2,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A77218119","pert_iname":"SYM-2206","canonical_smiles":"CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3OCOc3cc2C1C","inchi_key":"OFUDZKKOKPGXOH-UHFFFAOYSA-N","target":"GRIA1; GRIA2; GRIA3; GRIA4","MOA":"Glutamate receptor antagonist","NameAliasMer":"SYM-2206","mergeMOA":"Glutamate receptor antagonist","mergeTargets":"GRIA1; GRIA2; GRIA3; GRIA4","Ntar":4,"isLAD":false,"Target_pathway":"Activation of AMPA receptors; Activation of NMDA receptors and postsynaptic events; Asparagine N-linked glycosylation; COPII-mediated vesicle transport; Cargo concentration in the ER; ER to Golgi Anterograde Transport; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Long-term potentiation; MECP2 regulates neuronal receptors and channels; Membrane Trafficking; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Post-translational protein modification; Protein-protein interactions at synapses; RNA Polymerase II Transcription; Synaptic adhesion-like molecules; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport"}
{"pert_id":"BRD-A23970436","pert_iname":"thiamylal","canonical_smiles":"CCCC(C)C1(CC=C)C(=O)NC(S)=NC1=O","inchi_key":"XLOMZPUITCYLMJ-UHFFFAOYSA-N","target":"GABRA1","MOA":"Glutamate receptor antagonist","NameAliasMer":"thiamylal","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"KCNJ11; KCNJ8","mergeTargets":"GABRA1; KCNJ11; KCNJ8","Ntar":3,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ATP sensitive Potassium channels; Cardiac conduction; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; GABA receptor activation; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Metabolism; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Potassium Channels; Regulation of insulin secretion; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K38158531","pert_iname":"traxoprodil","canonical_smiles":"C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(CC1)c1ccccc1","inchi_key":"QEMSVZNTSXPFJA-HNAYVOBHSA-N","target":"GRIN2B","MOA":"Glutamate receptor antagonist","NameAliasMer":"traxoprodil","mergeMOA":"Glutamate receptor antagonist","mergeTargets":"GRIN2B","Ntar":1,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-A45499626","pert_iname":"UBP-302","canonical_smiles":"NC(Cn1ccc(=O)n(Cc2ccccc2C(O)=O)c1=O)C(O)=O","inchi_key":"UUIYULWYHDSXHL-UHFFFAOYSA-N","target":"GRIK1","MOA":"Glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"11674376","chembl_id":"CHEMBL372631","molregno":332720,"PubChem_ID":11674376,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"UBP-302","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRIK1","mergeTargets":"GRIK1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of Ca-permeable Kainate Receptor; Activation of Na-permeable kainate receptors; Activation of kainate receptors upon glutamate binding; Ionotropic activity of kainate receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K48059230","pert_iname":"YM-298198","canonical_smiles":"Cc1c(sc2nc3ccc(N)cc3n12)C(=O)NC1CCCCC1","inchi_key":"VWOMTTIMBHBPBI-UHFFFAOYSA-N","target":"GRM1","MOA":"Glutamate receptor antagonist","is_touchstone":0,"pubchem_cid":"9819432","chembl_id":"CHEMBL1517556","molregno":941440,"PubChem_ID":9819432,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"YM-298198","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRM1","mergeTargets":"GRM1","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K59650319","pert_iname":"YM-298198","canonical_smiles":"CN(C1CCCCC1)C(=O)c1sc2nc3ccc(N)cc3n2c1C","inchi_key":"KCBXOMYXOBVLED-UHFFFAOYSA-N","target":"GRM1","MOA":"Glutamate receptor antagonist","is_touchstone":0,"pubchem_cid":"9819432","chembl_id":"CHEMBL1517556","molregno":941440,"PubChem_ID":9819432,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"YM-298198","MOAclue":"Glutamate receptor antagonist","mergeMOA":"Glutamate receptor antagonist","t_gn_sym":"GRM1","mergeTargets":"GRM1","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K62240499","pert_iname":"huperzine-a","canonical_smiles":"CC=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2","inchi_key":"ZRJBHWIHUMBLCN-YQEJDHNASA-N","target":"ACHE","MOA":"Glutamate receptor antagonist; Acetylcholinesterase inhibitor","is_touchstone":0,"pubchem_cid":"1253","chembl_id":"CHEMBL3184073","molregno":1673364,"PubChem_ID":1253,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"huperzine-a","MOAclue":"Acetylcholinesterase inhibitor","mergeMOA":"Glutamate receptor antagonist; Acetylcholinesterase inhibitor","t_gn_sym":"ACHE","mergeTargets":"ACHE","Ntar":1,"isLAD":true,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K53979406","pert_iname":"ALX-5407","canonical_smiles":"CN(CC[C@@H](Oc1ccc(cc1)-c1ccccc1)c1ccc(F)cc1)CC(O)=O","inchi_key":"FDORQEIHOKEJNX-HSZRJFAPSA-N","target":"SLC6A9","MOA":"Glycine transporter inhibitor","is_touchstone":1,"pubchem_cid":"6604909","NameAliasMer":"ALX-5407","MOAclue":"Glycine transporter inhibitor","mergeMOA":"Glycine transporter inhibitor","t_gn_sym":"SLC6A9","mergeTargets":"SLC6A9","Ntar":1,"isLAD":false,"Target_pathway":"Na+/Cl- dependent neurotransmitter transporters; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K13756951","pert_iname":"bitopertin","canonical_smiles":"C[C@H](Oc1ccc(cc1C(=O)N1CCN(CC1)c1ncc(cc1F)C(F)(F)F)S(C)(=O)=O)C(F)(F)F","inchi_key":"YUUGYIUSCYNSQR-LBPRGKRZSA-N","target":"SLC6A9","MOA":"Glycine transporter inhibitor","NameAliasMer":"bitopertin","mergeMOA":"Glycine transporter inhibitor","t_gn_sym":"SLC6A9","mergeTargets":"SLC6A9","Ntar":1,"isLAD":false,"Target_pathway":"Na+/Cl- dependent neurotransmitter transporters; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K51263939","pert_iname":"sarcosine","canonical_smiles":"CNCC(O)=O","inchi_key":"FSYKKLYZXJSNPZ-UHFFFAOYSA-N","target":"SLC6A9","MOA":"Glycine transporter inhibitor","NameAliasMer":"sarcosine","mergeMOA":"Glycine transporter inhibitor","t_gn_sym":"CLP1; DMGDH; FCGRT; GNMT; PIPOX; PPIA; PPIB; PPIC; PPIF; PPIG; PPIL1; PPIL2; PPP3CA; PPP3R1; SARDH","mergeTargets":"SLC6A9; CLP1; DMGDH; FCGRT; GNMT; PIPOX; PPIA; PPIB; PPIC; PPIF; PPIG; PPIL1; PPIL2; PPP3CA; PPP3R1; SARDH","Ntar":16,"isLAD":false,"Target_pathway":"APOBEC3G mediated resistance to HIV-1 infection; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Apoptosis; Assembly Of The HIV Virion; Basigin interactions; Beta-catenin independent WNT signaling; Binding and entry of HIV virion; Budding and maturation of HIV virion; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; Ca2+ pathway; Calcineurin activates NFAT; Cell surface interactions at the vascular wall; Choline catabolism; Collagen biosynthesis and modifying enzymes; Collagen formation; Cytokine Signaling in Immune system; DARPP-32 events; Disease; Downstream signaling events of B Cell Receptor (BCR); Early Phase of HIV Life Cycle; Extracellular matrix organization; FCERI mediated Ca+2 mobilization; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; GPCR downstream signalling; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Glyoxylate metabolism and glycine degradation; HIV Infection; HIV Life Cycle; Hemostasis; Host Interactions of HIV factors; Immune System; Infectious disease; Innate Immune System; Integration of provirus; Interleukin-12 family signaling; Interleukin-12 signaling; Intrinsic Pathway for Apoptosis; Late Phase of HIV Life Cycle; Lysine catabolism; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of ingested SeMet, Sec, MeSec into H2Se; Minus-strand DNA synthesis; Na+/Cl- dependent neurotransmitter transporters; Neutrophil degranulation; Opioid Signalling; Peroxisomal protein import; Platelet activation, signaling and aggregation; Platelet degranulation; Plus-strand DNA synthesis; Processing of Capped Intron-Containing Pre-mRNA; Processing of Capped Intronless Pre-mRNA; Processing of Intronless Pre-mRNAs; Programmed Cell Death; Protein localization; RNA Polymerase II Transcription; RNA Polymerase II Transcription Termination; Response to elevated platelet cytosolic Ca2+; Reverse Transcription of HIV RNA; SLC-mediated transmembrane transport; Selenoamino acid metabolism; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by WNT; Signaling by the B Cell Receptor (BCR); Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Uncoating of the HIV Virion; mRNA 3'-end processing; mRNA Splicing; mRNA Splicing - Major Pathway; tRNA processing; tRNA processing in the nucleus"}
{"pert_id":"BRD-K22749967","pert_iname":"ABT-239","canonical_smiles":"C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)-c1ccc(cc1)C#N","inchi_key":"KFHYZKCRXNRKRC-MRXNPFEDSA-N","target":"HRH3","MOA":"Histamine receptor antagonist","NameAliasMer":"ABT-239","mergeMOA":"Histamine receptor antagonist","mergeTargets":"HRH3","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K50163129","pert_iname":"acrivastine","canonical_smiles":"Cc1ccc(cc1)C(=C/CN1CCCC1)c1cccc(C=CC(O)=O)n1","inchi_key":"PWACSDKDOHSSQD-IUTFFREVSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","NameAliasMer":"acrivastine","mergeMOA":"Histamine receptor antagonist","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K37249724","pert_iname":"astemizole","canonical_smiles":"COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1","inchi_key":"GXDALQBWZGODGZ-UHFFFAOYSA-N","target":"HRH1; KCNH2","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"2247","chembl_id":"CHEMBL296419","molregno":65605,"PubChem_ID":2247,"DrugBank_ID":"DB00637","pref_name":"ASTEMIZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1988,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1979,"availability_type":-2,"indication_class":"Antihistaminic; Anti-Allergic","withdrawn_flag":1,"mechanism_of_action":"Histamine H1 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"astemizole","mergeMOA":"Histamine receptor antagonist; Histamine H1 receptor antagonist","t_gn_sym":"KCNH1; KCNH2; MAPT","mergeTargets":"HRH1; KCNH2; KCNH1; MAPT","Ntar":4,"isLAD":true,"Target_pathway":"Activation of AMPK downstream of NMDARs; Activation of NMDA receptors and postsynaptic events; Amine ligand-binding receptors; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Cardiac conduction; Caspase-mediated cleavage of cytoskeletal proteins; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 3 - rapid repolarisation; Post NMDA receptor activation events; Potassium Channels; Programmed Cell Death; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Voltage gated Potassium channels"}
{"pert_id":"BRD-A68888262","pert_iname":"azelastine","canonical_smiles":"CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O","inchi_key":"MBUVEWMHONZEQD-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"54360","NameAliasMer":"azelastine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH1; ICAM1","mergeTargets":"HRH1; ICAM1","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Extracellular matrix organization; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-K79595931","pert_iname":"bavisant","canonical_smiles":"O=C(N1CCN(CC1)C1CC1)c1ccc(CN2CCOCC2)cc1","inchi_key":"BGBVSGSIXIIREO-UHFFFAOYSA-N","target":"HRH3","MOA":"Histamine receptor antagonist","NameAliasMer":"bavisant","mergeMOA":"Histamine receptor antagonist","mergeTargets":"HRH3","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K98624455","pert_iname":"bepotastine","canonical_smiles":"OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1","inchi_key":"YWGDOWXRIALTES-NRFANRHFSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","NameAliasMer":"bepotastine","mergeMOA":"Histamine receptor antagonist","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A68723818","pert_iname":"brompheniramine","canonical_smiles":"CN(C)CCC(c1ccc(Br)cc1)c1ccccn1","inchi_key":"ZDIGNSYAACHWNL-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"6834","chembl_id":"CHEMBL811","molregno":54051,"PubChem_ID":6834,"DrugBank_ID":"DB00835","pref_name":"BROMPHENIRAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1957,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antihistaminic","withdrawn_flag":0,"NameAliasMer":"brompheniramine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5; HRH1","mergeTargets":"HRH1; CHRM1; CHRM4; CHRM5","Ntar":4,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A29426959","pert_iname":"carbinoxamine","canonical_smiles":"CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1","inchi_key":"OJFSXZCBGQGRNV-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist; L-type calcium channel blocker","is_touchstone":1,"pubchem_cid":"2564","chembl_id":"CHEMBL864","molregno":66273,"PubChem_ID":2564,"DrugBank_ID":"DB00748","pref_name":"CARBINOXAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2003,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antihistaminic","withdrawn_flag":0,"NameAliasMer":"carbinoxamine","MOAclue":"Histamine receptor antagonist; L-type calcium channel blocker","mergeMOA":"Histamine receptor antagonist; L-type calcium channel blocker","t_gn_sym":"HRH1","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A42571354","pert_iname":"cetirizine","canonical_smiles":"OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1","inchi_key":"ZKLPARSLTMPFCP-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"2678","chembl_id":"CHEMBL1000","molregno":111185,"PubChem_ID":2678,"DrugBank_ID":"DB00341","pref_name":"CETIRIZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1995,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1985,"availability_type":2,"indication_class":"Antihistaminic","withdrawn_flag":0,"NameAliasMer":"cetirizine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH1; IL8","mergeTargets":"HRH1; IL8","Ntar":2,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Amine ligand-binding receptors; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; PERK regulates gene expression; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Unfolded Protein Response (UPR)"}
{"pert_id":"BRD-A57133233","pert_iname":"chlorcyclizine","canonical_smiles":"CN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1","inchi_key":"WFNAKBGANONZEQ-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"2710","chembl_id":"CHEMBL22150","molregno":27544,"PubChem_ID":2710,"DrugBank_ID":"DB08936","pref_name":"CHLORCYCLIZINE","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"chlorcyclizine","mergeMOA":"Histamine receptor antagonist","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K83257731","pert_iname":"chloropyramine","canonical_smiles":"CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1","inchi_key":"ICKFFNBDFNZJSX-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"80311","NameAliasMer":"chloropyramine","mergeMOA":"Histamine receptor antagonist","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K34157611","pert_iname":"cimetidine","canonical_smiles":"CNC(NCCSCc1nc[nH]c1C)=N/C#N","inchi_key":"AQIXAKUUQRKLND-UHFFFAOYSA-N","target":"HRH2","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"2756","chembl_id":"CHEMBL30","molregno":1620,"PubChem_ID":2756,"DrugBank_ID":"DB00501","pref_name":"CIMETIDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1977,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":2,"usan_stem":"-tidine","usan_stem_definition":"H2-receptor antagonists (cimetidine type)","indication_class":"Antagonist (to histamine-H2 receptors)","withdrawn_flag":0,"mechanism_of_action":"Histamine H2 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cimetidine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist; Histamine H2 receptor antagonist","t_gn_sym":"ABCG2; ADCY10; HDC; HRH2; SLC22A2; SLC22A6; SLC22A7; SLC22A8; SLC29A4; SLC47A1; SLC47A2","mergeTargets":"HRH2; ABCG2; ADCY10; HDC; SLC22A2; SLC22A6; SLC22A7; SLC22A8; SLC29A4; SLC47A1; SLC47A2","Ntar":11,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Abacavir transmembrane transport; Abacavir transport and metabolism; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Heme biosynthesis; Heme degradation; Histamine receptors; Histidine catabolism; Infectious disease; Iron uptake and transport; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of amino acids and derivatives; Metabolism of porphyrins; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Organic anion transport; Organic cation transport; Organic cation/anion/zwitterion transport; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules"}
{"pert_id":"BRD-K18618618","pert_iname":"cimetidine","canonical_smiles":"CNC(=NC#N)NCCSCc1nc[nH]c1C","inchi_key":"AQIXAKUUQRKLND-UHFFFAOYSA-N","target":"HRH2","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"2756","chembl_id":"CHEMBL30","molregno":1620,"PubChem_ID":2756,"DrugBank_ID":"DB00501","pref_name":"CIMETIDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1977,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":2,"usan_stem":"-tidine","usan_stem_definition":"H2-receptor antagonists (cimetidine type)","indication_class":"Antagonist (to histamine-H2 receptors)","withdrawn_flag":0,"mechanism_of_action":"Histamine H2 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cimetidine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist; Histamine H2 receptor antagonist","t_gn_sym":"ABCG2; ADCY10; HDC; HRH2; SLC22A2; SLC22A6; SLC22A7; SLC22A8; SLC29A4; SLC47A1; SLC47A2","mergeTargets":"HRH2; ABCG2; ADCY10; HDC; SLC22A2; SLC22A6; SLC22A7; SLC22A8; SLC29A4; SLC47A1; SLC47A2","Ntar":11,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Abacavir transmembrane transport; Abacavir transport and metabolism; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Heme biosynthesis; Heme degradation; Histamine receptors; Histidine catabolism; Infectious disease; Iron uptake and transport; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of amino acids and derivatives; Metabolism of porphyrins; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Organic anion transport; Organic cation transport; Organic cation/anion/zwitterion transport; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules"}
{"pert_id":"BRD-K01767299","pert_iname":"ciproxifan","canonical_smiles":"O=C(C1CC1)c1ccc(OCCCc2c[nH]cn2)cc1","inchi_key":"ACQBHJXEAYTHCY-UHFFFAOYSA-N","target":"HRH3","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"6422124","chembl_id":"CHEMBL14638","molregno":14718,"PubChem_ID":6422124,"pref_name":"CIPROXIFAN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ciproxifan","mergeMOA":"Histamine receptor antagonist","mergeTargets":"HRH3","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K30240666","pert_iname":"clemastine","canonical_smiles":"CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1","inchi_key":"YNNUSGIPVFPVBX-NHCUHLMSSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"26987","chembl_id":"CHEMBL1626","molregno":469763,"PubChem_ID":26987,"DrugBank_ID":"DB00283","pref_name":"CLEMASTINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1977,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"availability_type":2,"usan_stem":"-astine","usan_stem_definition":"antihistaminics (histamine-H1 receptor antagonists)","indication_class":"Antihistaminic","withdrawn_flag":0,"NameAliasMer":"clemastine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH1","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K71430621","pert_iname":"clobenpropit","canonical_smiles":"Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1","inchi_key":"UCAIEVHKDLMIFL-UHFFFAOYSA-N","target":"HRH3; HRH4","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"2790","chembl_id":"CHEMBL14690","molregno":14559,"PubChem_ID":2790,"pref_name":"CLOBENPROPIT","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"clobenpropit","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH1; HRH2; HRH3; HRH4","mergeTargets":"HRH3; HRH4; HRH1; HRH2","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K28143534","pert_iname":"cyproheptadine","canonical_smiles":"CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12","inchi_key":"JJCFRYNCJDLXIK-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"2913","chembl_id":"CHEMBL516","molregno":11005,"PubChem_ID":2913,"DrugBank_ID":"DB00434","pref_name":"CYPROHEPTADINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1961,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antihistaminic; Antipruritic","withdrawn_flag":0,"NameAliasMer":"cyproheptadine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; CHRM1; HRH1; HTR2B; HTR6; HTR7","mergeTargets":"HRH1; ADRA1A; ADRA1B; ADRA1D; CHRM1; HTR2B; HTR6; HTR7","Ntar":8,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (12/13) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Muscarinic acetylcholine receptors; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-A65797496","pert_iname":"deptropine","canonical_smiles":"CN1[C@H]2CC[C@@H]1CC(C2)OC1c2ccccc2CCc2ccccc12","inchi_key":"ZWPODSUQWXAZNC-YOFSQIOKSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"6604492","chembl_id":"CHEMBL1475191","molregno":899075,"PubChem_ID":6604492,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"deptropine","mergeMOA":"Histamine receptor antagonist","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K82357231","pert_iname":"desloratadine","canonical_smiles":"Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1","inchi_key":"JAUOIFJMECXRGI-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"124087","chembl_id":"CHEMBL1172","molregno":191342,"PubChem_ID":124087,"DrugBank_ID":"DB00967","pref_name":"DESLORATADINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2001,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1998,"availability_type":1,"usan_stem":"-atadine","usan_stem_definition":"tricyclic histaminic-H1 receptor antagonists, loratadine derivatives","withdrawn_flag":0,"mechanism_of_action":"Histamine H1 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"desloratadine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist; Histamine H1 receptor antagonist","t_gn_sym":"HRH1; IL4; KCNA5","mergeTargets":"HRH1; IL4; KCNA5","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Neuronal System; Potassium Channels; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Voltage gated Potassium channels"}
{"pert_id":"BRD-K22947005","pert_iname":"dexbrompheniramine","canonical_smiles":"CN(C)CC[C@@H](c1ccc(Br)cc1)c2ccccn2","inchi_key":"ZDIGNSYAACHWNL-HNNXBMFYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"6433334","chembl_id":"CHEMBL1200638","molregno":674589,"PubChem_ID":6433334,"pref_name":"DEXBROMPHENIRAMINE MALEATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1963,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":2,"indication_class":"Antihistaminic","withdrawn_flag":0,"mechanism_of_action":"Histamine H1 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dexbrompheniramine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist; Histamine H1 receptor antagonist","t_gn_sym":"HRH1","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-M98649031","pert_iname":"dimenhydrinate","canonical_smiles":"Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O.CN(C)CCOC(c1ccccc1)c1ccccc1","inchi_key":"NFLLKCVHYJRNRH-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"10660","chembl_id":"CHEMBL1200406","molregno":674357,"PubChem_ID":10660,"DrugBank_ID":"DB00985","pref_name":"DIMENHYDRINATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1972,"oral":1,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Anti-Emetic","withdrawn_flag":0,"mechanism_of_action":"Histamine H1 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dimenhydrinate","mergeMOA":"Histamine receptor antagonist; Histamine H1 receptor antagonist","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K47278471","pert_iname":"diphenhydramine","canonical_smiles":"CN(C)CCOC(c1ccccc1)c1ccccc1","inchi_key":"ZZVUWRFHKOJYTH-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"8980","NameAliasMer":"diphenhydramine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HNMT; HRH1","mergeTargets":"HRH1; HNMT","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Histidine catabolism; Metabolism; Metabolism of amino acids and derivatives; Metabolism of ingested SeMet, Sec, MeSec into H2Se; Selenoamino acid metabolism; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K54462405","pert_iname":"doxepin","canonical_smiles":"CN(C)CC/C=C/1c2ccccc2COc3ccccc13","inchi_key":"ODQWQRRAPPTVAG-GZTJUZNOSA-N","target":"HRH1; HRH2; SLC6A2; SLC6A4","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"3158","chembl_id":"CHEMBL1628227","molregno":1051118,"PubChem_ID":3158,"DrugBank_ID":"DB01142","pref_name":"DOXEPIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1969,"oral":1,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":1,"usan_stem":"-pin","usan_stem_definition":"tricyclic compounds","indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"doxepin","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; HRH1; HRH2; HRH4; HTR2B; HTR6; KCNH2; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"HRH1; HRH2; SLC6A2; SLC6A4; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; HRH4; HTR2B; HTR6; KCNH2; SLC6A3","Ntar":17,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Muscle contraction; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Phase 3 - rapid repolarisation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Potassium Channels; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Surfactant metabolism; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Voltage gated Potassium channels"}
{"pert_id":"BRD-K37694030","pert_iname":"doxepin","canonical_smiles":"CN(C)CCC=C1c2ccccc2COc2ccccc12","inchi_key":"ODQWQRRAPPTVAG-BOPFTXTBSA-N","target":"HRH1; HRH2; SLC6A2; SLC6A4","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"3158","chembl_id":"CHEMBL1628227","molregno":1051118,"PubChem_ID":3158,"DrugBank_ID":"DB01142","pref_name":"DOXEPIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1969,"oral":1,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":1,"usan_stem":"-pin","usan_stem_definition":"tricyclic compounds","indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"doxepin","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; HRH1; HRH2; HRH4; HTR2B; HTR6; KCNH2; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"HRH1; HRH2; SLC6A2; SLC6A4; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; HRH4; HTR2B; HTR6; KCNH2; SLC6A3","Ntar":17,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Muscle contraction; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Phase 3 - rapid repolarisation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Potassium Channels; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Surfactant metabolism; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Voltage gated Potassium channels"}
{"pert_id":"BRD-K36616567","pert_iname":"doxepin","canonical_smiles":"CN(C)CCC=C1c2ccccc2COc3ccccc13","inchi_key":"ODQWQRRAPPTVAG-UHFFFAOYSA-N","target":"HRH1; HRH2; SLC6A2; SLC6A4","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"3158","chembl_id":"CHEMBL1628227","molregno":1051118,"PubChem_ID":3158,"DrugBank_ID":"DB01142","pref_name":"DOXEPIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1969,"oral":1,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":1,"usan_stem":"-pin","usan_stem_definition":"tricyclic compounds","indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"doxepin","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; HRH1; HRH2; HRH4; HTR2B; HTR6; KCNH2; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"HRH1; HRH2; SLC6A2; SLC6A4; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; HRH4; HTR2B; HTR6; KCNH2; SLC6A3","Ntar":17,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Muscle contraction; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Phase 3 - rapid repolarisation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Potassium Channels; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Surfactant metabolism; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Voltage gated Potassium channels"}
{"pert_id":"BRD-A44008656","pert_iname":"doxylamine","canonical_smiles":"CN(C)CCOC(C)(c1ccccc1)c1ccccn1","inchi_key":"HCFDWZZGGLSKEP-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"3162","chembl_id":"CHEMBL1004","molregno":111498,"PubChem_ID":3162,"DrugBank_ID":"DB00366","pref_name":"DOXYLAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1948,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":2,"indication_class":"Antihistaminic","withdrawn_flag":0,"NameAliasMer":"doxylamine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"CHRM1; HRH1; NR1I3","mergeTargets":"HRH1; CHRM1; NR1I3","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Histamine receptors; Muscarinic acetylcholine receptors; Nuclear Receptor transcription pathway; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K15010214","pert_iname":"emedastine","canonical_smiles":"CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1","inchi_key":"KBUZBQVCBVDWKX-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"3219","chembl_id":"CHEMBL594","molregno":19712,"PubChem_ID":3219,"DrugBank_ID":"DB01084","pref_name":"EMEDASTINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1996,"availability_type":1,"usan_stem":"-astine","usan_stem_definition":"antihistaminics (histamine-H1 receptor antagonists)","indication_class":"Anti-Allergic; Antihistaminic, H1-Receptor; Asthma Prophylactic","withdrawn_flag":0,"NameAliasMer":"emedastine","mergeMOA":"Histamine receptor antagonist","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A98990573","pert_iname":"epinastine","canonical_smiles":"NC1=NCC2N1c1ccccc1Cc1ccccc21","inchi_key":"WHWZLSFABNNENI-UHFFFAOYSA-N","target":"HRH1; HRH2","MOA":"Histamine receptor antagonist","NameAliasMer":"epinastine","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH2; HTR7","mergeTargets":"HRH1; HRH2; HTR7","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-K00673382","pert_iname":"famotidine","canonical_smiles":"NC(N)=Nc1nc(CSCCC(N)=N/S(N)(=O)=O)cs1","inchi_key":"XUFQPHANEAPEMJ-UHFFFAOYSA-N","target":"HRH2","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"5702160","NameAliasMer":"famotidine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH2","mergeTargets":"HRH2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A73368467","pert_iname":"fexofenadine","canonical_smiles":"CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1","inchi_key":"RWTNPBWLLIMQHL-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"3348","NameAliasMer":"fexofenadine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"ABCB1; ABCG2; HRH1; SLCO1A2","mergeTargets":"HRH1; ABCB1; ABCG2; SLCO1A2","Ntar":4,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Amine ligand-binding receptors; Bile acid and bile salt metabolism; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Heme biosynthesis; Heme degradation; Histamine receptors; Iron uptake and transport; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroids; Recycling of bile acids and salts; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules"}
{"pert_id":"BRD-K66782112","pert_iname":"ICI-162846","canonical_smiles":"NC(=O)CCCCn1ccc(N=C(N)NCC(F)(F)F)n1","inchi_key":"ALCSGJCIESECFD-UHFFFAOYSA-N","target":"HRH2","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"134778","chembl_id":"CHEMBL1593717","molregno":1017601,"PubChem_ID":134778,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ICI-162846","mergeMOA":"Histamine receptor antagonist","mergeTargets":"HRH2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K11071038","pert_iname":"ICI-162846","canonical_smiles":"NC(=O)CCCCn1ccc(n1)N=C(/N)NCC(F)(F)F","inchi_key":"ALCSGJCIESECFD-UHFFFAOYSA-N","target":"HRH2","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"134778","chembl_id":"CHEMBL1593717","molregno":1017601,"PubChem_ID":134778,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ICI-162846","mergeMOA":"Histamine receptor antagonist","mergeTargets":"HRH2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K51918615","pert_iname":"iodophenpropit","canonical_smiles":"Ic1ccc(CCNC(=N)SCCCc2c[nH]cn2)cc1","inchi_key":"UBHYDQAARZKHEZ-UHFFFAOYSA-N","target":"HRH3; HRH4","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"3035746","chembl_id":"CHEMBL498770","molregno":486862,"PubChem_ID":3035746,"pref_name":"IODOPHENPROPIT","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"iodophenpropit","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"GRIN2B; HRH3; HRH4","mergeTargets":"HRH3; HRH4; GRIN2B","Ntar":3,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Amine ligand-binding receptors; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Class A/1 (Rhodopsin-like receptors); Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Histamine receptors; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by GPCR; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K15086322","pert_iname":"JNJ-10191584","canonical_smiles":"CN1CCN(CC1)C(=O)c1nc2ccc(Cl)cc2[nH]1","inchi_key":"MOIWSUQWIOVGRH-UHFFFAOYSA-N","target":"HRH4","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"10446295","chembl_id":"CHEMBL185951","molregno":310463,"PubChem_ID":10446295,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JNJ-10191584","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH4","mergeTargets":"HRH4","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A67516570","pert_iname":"lafutidine","canonical_smiles":"O=C(CS(=O)Cc1ccco1)NCC=C/COc1cc(CN2CCCCC2)ccn1","inchi_key":"KMZQAVXSMUKBPD-DJWKRKHSSA-N","target":"HRH2","MOA":"Histamine receptor antagonist","NameAliasMer":"lafutidine","mergeMOA":"Histamine receptor antagonist","mergeTargets":"HRH2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K33453211","pert_iname":"levocabastine","canonical_smiles":"C[C@@H]1CN(CC[C@]1(C(O)=O)c1ccccc1)[C@H]1CC[C@](CC1)(C#N)c1ccc(F)cc1","inchi_key":"ZCGOMHNNNFPNMX-KYTRFIICSA-N","target":"NTSR2; HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"54385","NameAliasMer":"levocabastine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH1; NTSR2","mergeTargets":"NTSR2; HRH1","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K27184429","pert_iname":"levocetirizine","canonical_smiles":"OC(=O)COCCN1CCN(CC1)[C@H](c1ccccc1)c1ccc(Cl)cc1","inchi_key":"ZKLPARSLTMPFCP-OAQYLSRUSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"1549000","NameAliasMer":"levocetirizine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"CXCL8; HRH1","mergeTargets":"HRH1; CXCL8","Ntar":2,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Amine ligand-binding receptors; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; PERK regulates gene expression; Peptide ligand-binding receptors; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Unfolded Protein Response (UPR)"}
{"pert_id":"BRD-A67616246","pert_iname":"levomequitazine","canonical_smiles":"C(C1CN2CCC1CC2)N1c2ccccc2Sc2ccccc12","inchi_key":"HOKDBMAJZXIPGC-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","NameAliasMer":"levomequitazine","mergeMOA":"Histamine receptor antagonist","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K82795137","pert_iname":"loratadine","canonical_smiles":"CCOC(=O)N1CCC(CC1)=C1c2ccc(Cl)cc2CCc2cccnc12","inchi_key":"JCCNYMKQOSZNPW-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"3957","chembl_id":"CHEMBL998","molregno":110803,"PubChem_ID":3957,"DrugBank_ID":"DB00455","pref_name":"LORATADINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1993,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1986,"availability_type":2,"usan_stem":"-atadine","usan_stem_definition":"tricyclic histaminic-H1 receptor antagonists, loratadine derivatives","indication_class":"Antihistaminic","withdrawn_flag":0,"mechanism_of_action":"Histamine H1 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"loratadine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist; Histamine H1 receptor antagonist","t_gn_sym":"CYP3A5; HRH1; ICAM1; KCNA5; KCNH2","mergeTargets":"HRH1; CYP3A5; ICAM1; KCNA5; KCNH2","Ntar":5,"isLAD":true,"Target_pathway":"Adaptive Immune System; Aflatoxin activation and detoxification; Amine ligand-binding receptors; Biological oxidations; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Extracellular matrix organization; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Muscle contraction; Neuronal System; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Potassium Channels; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K97564742","pert_iname":"mepyramine","canonical_smiles":"COc1ccc(cc1)CN(CCN(C)C)c1ccccn1","inchi_key":"YECBIJXISLIIDS-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"20057109","NameAliasMer":"mepyramine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH1","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K47323024","pert_iname":"methapyrilene","canonical_smiles":"CN(C)CCN(Cc1cccs1)c1ccccn1","inchi_key":"HNJJXZKZRAWDPF-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"8667","chembl_id":"CHEMBL1255739","molregno":704719,"PubChem_ID":8667,"pref_name":"METHAPYRILENE HYDROCHLORIDE","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-2,"withdrawn_flag":1,"mechanism_of_action":"Histamine H1 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"methapyrilene","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist; Histamine H1 receptor antagonist","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K21884483","pert_iname":"mizolastine","canonical_smiles":"CN(C1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1)c1nccc(=O)[nH]1","inchi_key":"PVLJETXTTWAYEW-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"65906","chembl_id":"CHEMBL94454","molregno":152819,"PubChem_ID":65906,"DrugBank_ID":"DB12523","pref_name":"MIZOLASTINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-astine","usan_stem_definition":"antihistaminics (histamine-H1 receptor antagonists)","withdrawn_flag":0,"mechanism_of_action":"Histamine H1 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"mizolastine","mergeMOA":"Histamine receptor antagonist; Histamine H1 receptor antagonist","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K73589491","pert_iname":"nizatidine","canonical_smiles":"CNC(NCCSCc1csc(CN(C)C)n1)=C/[N+]([O-])=O","inchi_key":"SGXXNSQHWDMGGP-IZZDOVSWSA-N","target":"HRH2","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"5353831","chembl_id":"CHEMBL2358532","molregno":1535721,"PubChem_ID":5353831,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"nizatidine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH2","mergeTargets":"HRH2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K46652470","pert_iname":"nizatidine","canonical_smiles":"CNC(NCCSCc1csc(CN(C)C)n1)=C[N+]([O-])=O","inchi_key":"SGXXNSQHWDMGGP-WDZFZDKYSA-N","target":"HRH2","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"5353831","chembl_id":"CHEMBL2358532","molregno":1535721,"PubChem_ID":5353831,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"nizatidine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH2","mergeTargets":"HRH2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K92193792","pert_iname":"nizatidine","canonical_smiles":"CNC(NCCSCc1csc(CN(C)C)n1)=C[N+]([O-])=O","inchi_key":"SGXXNSQHWDMGGP-UHFFFAOYSA-N","target":"HRH2","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"5353831","chembl_id":"CHEMBL2358532","molregno":1535721,"PubChem_ID":5353831,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"nizatidine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH2","mergeTargets":"HRH2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K67637637","pert_iname":"olopatadine","canonical_smiles":"CN(C)CC/C=C1/c2ccccc2COc3ccc(CC(=O)O)cc13","inchi_key":"JBIMVDZLSHOPLA-LSCVHKIXSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"5281071","NameAliasMer":"olopatadine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"CCL17; HRH1; ICAM1; S100A1; S100A12; S100A13; S100A2; S100B","mergeTargets":"HRH1; CCL17; ICAM1; S100A1; S100A12; S100A13; S100A2; S100B","Ntar":8,"isLAD":false,"Target_pathway":"Adaptive Immune System; Advanced glycosylation endproduct receptor signaling; Amine ligand-binding receptors; Antigen processing-Cross presentation; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Dectin-1 mediated noncanonical NF-kB signaling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; ER-Phagosome pathway; Extracellular matrix organization; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; IRAK4 deficiency (TLR2/4); Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Innate Immune System; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; MyD88 cascade initiated on plasma membrane; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neutrophil degranulation; Nuclear signaling by ERBB4; Peptide ligand-binding receptors; Regulation of TLR by endogenous ligand; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-K37130586","pert_iname":"olopatadine","canonical_smiles":"CN(C)CCC=C1c2ccccc2COc2ccc(CC(O)=O)cc12","inchi_key":"JBIMVDZLSHOPLA-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"5281071","NameAliasMer":"olopatadine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"CCL17; HRH1; ICAM1; S100A1; S100A12; S100A13; S100A2; S100B","mergeTargets":"HRH1; CCL17; ICAM1; S100A1; S100A12; S100A13; S100A2; S100B","Ntar":8,"isLAD":false,"Target_pathway":"Adaptive Immune System; Advanced glycosylation endproduct receptor signaling; Amine ligand-binding receptors; Antigen processing-Cross presentation; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Dectin-1 mediated noncanonical NF-kB signaling; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; ER-Phagosome pathway; Extracellular matrix organization; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; IRAK4 deficiency (TLR2/4); Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Innate Immune System; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; MyD88 cascade initiated on plasma membrane; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neutrophil degranulation; Nuclear signaling by ERBB4; Peptide ligand-binding receptors; Regulation of TLR by endogenous ligand; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-K02079473","pert_iname":"oxatomide","canonical_smiles":"O=c1[nH]c2ccccc2n1CCCN1CCN(CC1)C(c1ccccc1)c1ccccc1","inchi_key":"BAINIUMDFURPJM-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","NameAliasMer":"oxatomide","mergeMOA":"Histamine receptor antagonist","mergeTargets":"HRH1","Ntar":1,"isLAD":true,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A23072235","pert_iname":"pheniramine","canonical_smiles":"CN(C)CCC(c1ccccc1)c1ccccn1","inchi_key":"IJHNSHDBIRRJRN-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"4761","chembl_id":"CHEMBL1193","molregno":208661,"PubChem_ID":4761,"DrugBank_ID":"DB01620","pref_name":"PHENIRAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1994,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1988,"availability_type":2,"withdrawn_flag":0,"NameAliasMer":"pheniramine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH1; NR1I3","mergeTargets":"HRH1; NR1I3","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Histamine receptors; Nuclear Receptor transcription pathway; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A46335897","pert_iname":"promethazine","canonical_smiles":"CC(CN1c2ccccc2Sc2ccccc12)N(C)C","inchi_key":"PWWVAXIEGOYWEE-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","NameAliasMer":"promethazine","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"ANXA7; CALM1; CALM2; CALM3; CHRM4; CHRM5; HRH2","mergeTargets":"HRH1; ANXA7; CALM1; CALM2; CALM3; CHRM4; CHRM5; HRH2","Ntar":8,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); DAG and IP3 signaling; DARPP-32 events; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Histamine receptors; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscarinic acetylcholine receptors; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; eNOS activation"}
{"pert_id":"BRD-K83302049","pert_iname":"protopine","canonical_smiles":"CN1CCc2cc3OCOc3cc2C(=O)Cc4ccc5OCOc5c4C1","inchi_key":"GPTFURBXHJWNHR-UHFFFAOYSA-N","target":"ACHE","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"4970","chembl_id":"CHEMBL453019","molregno":444090,"PubChem_ID":4970,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"protopine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"ACHE; SLC6A2; SLC6A4","mergeTargets":"ACHE; SLC6A2; SLC6A4","Ntar":3,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K70505054","pert_iname":"ranitidine","canonical_smiles":"CNC(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O","inchi_key":"VMXUWOKSQNHOCA-UKTHLTGXSA-N","target":"HRH2","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"6603542","NameAliasMer":"ranitidine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"ACHE; BCHE; HRH2; SLC22A2","mergeTargets":"HRH2; ACHE; BCHE; SLC22A2","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Abacavir transmembrane transport; Abacavir transport and metabolism; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of lipids; Metabolism of proteins; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Organic cation transport; Organic cation/anion/zwitterion transport; Peptide hormone metabolism; Phospholipid metabolism; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K14204120","pert_iname":"ranitidine","canonical_smiles":"CNC(NCCSCc1ccc(CN(C)C)o1)=C[N+]([O-])=O","inchi_key":"VMXUWOKSQNHOCA-LCYFTJDESA-N","target":"HRH2","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"6603542","NameAliasMer":"ranitidine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"ACHE; BCHE; HRH2; SLC22A2","mergeTargets":"HRH2; ACHE; BCHE; SLC22A2","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Abacavir transmembrane transport; Abacavir transport and metabolism; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of lipids; Metabolism of proteins; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Organic cation transport; Organic cation/anion/zwitterion transport; Peptide hormone metabolism; Phospholipid metabolism; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K30816563","pert_iname":"ranitidine","canonical_smiles":"CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1","inchi_key":"VMXUWOKSQNHOCA-UHFFFAOYSA-N","target":"HRH2","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"6603542","NameAliasMer":"ranitidine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"ACHE; BCHE; HRH2; SLC22A2","mergeTargets":"HRH2; ACHE; BCHE; SLC22A2","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Abacavir transmembrane transport; Abacavir transport and metabolism; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of lipids; Metabolism of proteins; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Organic cation transport; Organic cation/anion/zwitterion transport; Peptide hormone metabolism; Phospholipid metabolism; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K98004573","pert_iname":"rupatadine","canonical_smiles":"Cc1cncc(CN2CCC(CC2)=C2c3ccc(Cl)cc3CCc3cccnc23)c1","inchi_key":"WUZYKBABMWJHDL-UHFFFAOYSA-N","target":"HRH1; PTAFR","MOA":"Histamine receptor antagonist; Platelet activating factor receptor antagonist","NameAliasMer":"rupatadine","mergeMOA":"Histamine receptor antagonist; Platelet activating factor receptor antagonist","t_gn_sym":"PTAFR","mergeTargets":"HRH1; PTAFR","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Immune System; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Neutrophil degranulation; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-K48195801","pert_iname":"tecastemizole","canonical_smiles":"Fc1ccc(Cn2c(NC3CCNCC3)nc3ccccc23)cc1","inchi_key":"SFOVDSLXFUGAIV-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","NameAliasMer":"tecastemizole","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"KCNH2","mergeTargets":"HRH1; KCNH2","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Muscle contraction; Neuronal System; Phase 3 - rapid repolarisation; Potassium Channels; Signal Transduction; Signaling by GPCR; Voltage gated Potassium channels"}
{"pert_id":"BRD-A06352418","pert_iname":"terfenadine","canonical_smiles":"CC(C)(C)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1","inchi_key":"GUGOEEXESWIERI-UHFFFAOYSA-N","target":"HRH1; KCNH2","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"5405","chembl_id":"CHEMBL17157","molregno":19569,"PubChem_ID":5405,"DrugBank_ID":"DB00342","pref_name":"TERFENADINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1985,"oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":-2,"indication_class":"Antihistaminic","withdrawn_flag":1,"mechanism_of_action":"Histamine H1 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"In humans, terfenadine is well absorbed and it is metabolized by two routes, i.e. N-dealkylation to azacyclonol and hydroxylation of the t-butyl group to form hydroxyterfenadine. Hydroxyterfenadine undergoes subsequent oxidation to the corresponding carboxylic acid, which is thought to be the biologically active antihistamine.","NameAliasMer":"terfenadine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist; Histamine H1 receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5; HRH1; KCNH1; KCNH2","mergeTargets":"HRH1; KCNH2; CHRM1; CHRM4; CHRM5; KCNH1","Ntar":6,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Muscarinic acetylcholine receptors; Muscle contraction; Neuronal System; Phase 3 - rapid repolarisation; Potassium Channels; Signal Transduction; Signaling by GPCR; Voltage gated Potassium channels"}
{"pert_id":"BRD-K63874012","pert_iname":"thioperamide","canonical_smiles":"S=C(NC1CCCCC1)N1CCC(CC1)c1c[nH]cn1","inchi_key":"QKDDJDBFONZGBW-UHFFFAOYSA-N","target":"HRH3; HRH4","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"6713984","NameAliasMer":"thioperamide","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"CYP46A1; HRH3; HRH4","mergeTargets":"HRH3; HRH4; CYP46A1","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Bile acid and bile salt metabolism; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Endogenous sterols; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Metabolism; Metabolism of lipids; Metabolism of steroids; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol"}
{"pert_id":"BRD-A85424553","pert_iname":"thioperamide","canonical_smiles":"S=C(NC1CCCCC1)N2CCC(CC2)C3C=NC=N3","inchi_key":"JFAYRTHYLOZRNL-UHFFFAOYSA-N","target":"HRH3; HRH4","MOA":"Histamine receptor antagonist","is_touchstone":0,"pubchem_cid":"6713984","NameAliasMer":"thioperamide","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"CYP46A1; HRH3; HRH4","mergeTargets":"HRH3; HRH4; CYP46A1","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Bile acid and bile salt metabolism; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Endogenous sterols; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Metabolism; Metabolism of lipids; Metabolism of steroids; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol"}
{"pert_id":"BRD-K15071410","pert_iname":"tiotidine","canonical_smiles":"CNC(NCCSCc1csc(N=C(N)N)n1)=N/C#N","inchi_key":"YDDXVAXDYKBWDX-UHFFFAOYSA-N","target":"HRH2","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"50287","chembl_id":"CHEMBL269646","molregno":10584,"PubChem_ID":50287,"pref_name":"TIOTIDINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1980,"usan_stem":"-tidine","usan_stem_definition":"H2-receptor antagonists (cimetidine type)","indication_class":"Antagonist (to histamine-H2 receptors)","withdrawn_flag":0,"NameAliasMer":"tiotidine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH2","mergeTargets":"HRH2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K11107424","pert_iname":"tiotidine","canonical_smiles":"CNC(=NC#N)NCCSCc1csc(N=C(N)N)n1","inchi_key":"YDDXVAXDYKBWDX-UHFFFAOYSA-N","target":"HRH2","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"50287","chembl_id":"CHEMBL269646","molregno":10584,"PubChem_ID":50287,"pref_name":"TIOTIDINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1980,"usan_stem":"-tidine","usan_stem_definition":"H2-receptor antagonists (cimetidine type)","indication_class":"Antagonist (to histamine-H2 receptors)","withdrawn_flag":0,"NameAliasMer":"tiotidine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH2","mergeTargets":"HRH2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K34415467","pert_iname":"trimethobenzamide","canonical_smiles":"COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1","inchi_key":"FEZBIKUBAYAZIU-UHFFFAOYSA-N","target":"DRD2","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"5577","chembl_id":"CHEMBL1201256","molregno":675207,"PubChem_ID":5577,"DrugBank_ID":"DB00662","pref_name":"TRIMETHOBENZAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1974,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Anti-Emetic","withdrawn_flag":0,"NameAliasMer":"trimethobenzamide","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","mergeTargets":"DRD2","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K57033106","pert_iname":"tripelennamine","canonical_smiles":"CN(C)CCN(Cc1ccccc1)c1ccccn1","inchi_key":"UFLGIAIHIAPJJC-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"9066","NameAliasMer":"tripelennamine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"GSR; HRH1","mergeTargets":"HRH1; GSR","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); Detoxification of Reactive Oxygen Species; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Histamine receptors; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of amino acids and derivatives; Metabolism of ingested H2SeO4 and H2SeO3 into H2Se; Metabolism of nucleotides; RNA Polymerase II Transcription; Selenoamino acid metabolism; Signal Transduction; Signaling by GPCR; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K11742128","pert_iname":"triprolidine","canonical_smiles":"Cc1ccc(cc1)C(=C/CN1CCCC1)c1ccccn1","inchi_key":"CBEQULMOCCWAQT-WOJGMQOQSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"5282443","chembl_id":"CHEMBL855","molregno":65539,"PubChem_ID":5282443,"DrugBank_ID":"DB00427","pref_name":"TRIPROLIDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1983,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antihistaminic","withdrawn_flag":0,"NameAliasMer":"triprolidine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH1","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K56231354","pert_iname":"triprolidine","canonical_smiles":"Cc1ccc(cc1)C(=CCN2CCCC2)c3ccccn3","inchi_key":"CBEQULMOCCWAQT-UHFFFAOYSA-N","target":"HRH1","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"5282443","chembl_id":"CHEMBL855","molregno":65539,"PubChem_ID":5282443,"DrugBank_ID":"DB00427","pref_name":"TRIPROLIDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1983,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antihistaminic","withdrawn_flag":0,"NameAliasMer":"triprolidine","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH1","mergeTargets":"HRH1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K62206109","pert_iname":"VUF-5681","canonical_smiles":"C(CC1CCNCC1)Cc2c[nH]cn2","inchi_key":"YPGRNKJNOSUCLY-UHFFFAOYSA-N","target":"HRH3","MOA":"Histamine receptor antagonist","is_touchstone":1,"pubchem_cid":"10330240","chembl_id":"CHEMBL78498","molregno":127577,"PubChem_ID":10330240,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"VUF-5681","MOAclue":"Histamine receptor antagonist","mergeMOA":"Histamine receptor antagonist","t_gn_sym":"HRH3","mergeTargets":"HRH3","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Histamine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A67482312","pert_iname":"4-P-PDOT","canonical_smiles":"CCC(=O)NC1CC(c2ccccc2)c2ccccc2C1","inchi_key":"RCYLUNPFECYGDW-UHFFFAOYSA-N","target":"MTNR1B","MOA":"Melatonin receptor antagonist","NameAliasMer":"4-P-PDOT","mergeMOA":"Melatonin receptor antagonist","mergeTargets":"MTNR1B","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K67013324","pert_iname":"luzindole","canonical_smiles":"CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12","inchi_key":"WVVXBPKOIZGVNS-UHFFFAOYSA-N","target":"MTNR1B","MOA":"Melatonin receptor antagonist","is_touchstone":1,"pubchem_cid":"122162","chembl_id":"CHEMBL286615","molregno":46820,"PubChem_ID":122162,"pref_name":"LUZINDOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"luzindole","MOAclue":"Melatonin receptor antagonist","mergeMOA":"Melatonin receptor antagonist","t_gn_sym":"MTNR1A; MTNR1B","mergeTargets":"MTNR1B; MTNR1A","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K03601870","pert_iname":"ixabepilone","canonical_smiles":"C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(C)=Cc1csc(C)n1","inchi_key":"FABUFPQFXZVHFB-PVYNADRNSA-N","target":"TUBB3; TUBB","MOA":"Microtubule stabilizing agent","NameAliasMer":"ixabepilone","mergeMOA":"Microtubule stabilizing agent","t_gn_sym":"TUBB3","mergeTargets":"TUBB3; TUBB","Ntar":2,"isLAD":false,"Target_pathway":"AURKA Activation by TPX2; Anchoring of the basal body to the plasma membrane; Carboxyterminal post-translational modifications of tubulin; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Chaperonin-mediated protein folding; Cilium Assembly; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Disease; Formation of tubulin folding intermediates by CCT/TriC; G2/M Transition; Immune System; Infectious disease; Innate Immune System; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; Metabolism of proteins; Mitotic Anaphase; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Organelle biogenesis and maintenance; Post-chaperonin tubulin folding pathway; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Protein folding; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of PLK1 Activity at G2/M Transition; SARS-CoV Infections; Sealing of the nuclear envelope (NE) by ESCRT-III"}
{"pert_id":"BRD-K64504314","pert_iname":"dienogest","canonical_smiles":"C[C@@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N","inchi_key":"AZFLJNIPTRTECV-IYWMVGAKSA-N","target":"PGR","MOA":"Progesterone receptor agonist","NameAliasMer":"dienogest","mergeMOA":"Progesterone receptor agonist","t_gn_sym":"AR; PGR","mergeTargets":"PGR; AR","Ntar":2,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K11439261","pert_iname":"dydrogesterone","canonical_smiles":"CC(=O)[C@H]1CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C","inchi_key":"JGMOKGBVKVMRFX-WSBLSWJJSA-N","target":"PGR","MOA":"Progesterone receptor agonist","is_touchstone":0,"pubchem_cid":"11875278","NameAliasMer":"dydrogesterone","MOAclue":"Progesterone receptor agonist","mergeMOA":"Progesterone receptor agonist","t_gn_sym":"PGR","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K68620903","pert_iname":"dydrogesterone","canonical_smiles":"CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C","inchi_key":"JGMOKGBVKVMRFX-HQZYFCCVSA-N","target":"PGR","MOA":"Progesterone receptor agonist","is_touchstone":0,"pubchem_cid":"11875278","NameAliasMer":"dydrogesterone","MOAclue":"Progesterone receptor agonist","mergeMOA":"Progesterone receptor agonist","t_gn_sym":"PGR","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K39391626","pert_iname":"ethylestrenol","canonical_smiles":"CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]12C","inchi_key":"AOXRBFRFYPMWLR-XGXHKTLJSA-N","target":"AR","MOA":"Progesterone receptor agonist","is_touchstone":1,"pubchem_cid":"13765","chembl_id":"CHEMBL1200623","molregno":674574,"PubChem_ID":13765,"DrugBank_ID":"DB01493","pref_name":"ETHYLESTRENOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1964,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1962,"availability_type":0,"usan_stem":"-estr-","usan_stem_definition":"estrogens","indication_class":"Anabolic","withdrawn_flag":0,"mechanism_of_action":"Androgen Receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"ethylestrenol","MOAclue":"Progesterone receptor agonist","mergeMOA":"Progesterone receptor agonist; Androgen Receptor agonist","t_gn_sym":"AR","mergeTargets":"AR","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-A39791822","pert_iname":"hydroxyprogesterone","canonical_smiles":"CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C","inchi_key":"DBPWSSGDRRHUNT-AYUYWISESA-N","target":"PGR","MOA":"Progesterone receptor agonist","NameAliasMer":"hydroxyprogesterone","mergeMOA":"Progesterone receptor agonist","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-A61221616","pert_iname":"medroxyprogesterone-acetate","canonical_smiles":"C[C@H]1CC2C3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C=C12","inchi_key":"PSGAAPLEWMOORI-GDXVCIIOSA-N","target":"PGR","MOA":"Progesterone receptor agonist","NameAliasMer":"medroxyprogesterone-acetate","mergeMOA":"Progesterone receptor agonist","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K71552035","pert_iname":"nomegestrol","canonical_smiles":"CC(=O)O[C@@]1(CC[C@@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]12C)C(C)=O","inchi_key":"IIVBFTNIGYRNQY-DQEDLLLISA-N","target":"PGR","MOA":"Progesterone receptor agonist","is_touchstone":0,"pubchem_cid":"29926609","NameAliasMer":"nomegestrol","MOAclue":"Progesterone receptor agonist","mergeMOA":"Progesterone receptor agonist","t_gn_sym":"PGR","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K27351809","pert_iname":"nomegestrol-acetate","canonical_smiles":"CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C(C)=O","inchi_key":"IIVBFTNIGYRNQY-YQLZSBIMSA-N","target":"PGR","MOA":"Progesterone receptor agonist","is_touchstone":1,"pubchem_cid":"91668","chembl_id":"CHEMBL1476022","molregno":899906,"PubChem_ID":91668,"DrugBank_ID":"DB13981","pref_name":"NOMEGESTROL ACETATE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":2008,"usan_stem":"-estr-; -gest-","usan_stem_definition":"estrogens; progestins","withdrawn_flag":0,"NameAliasMer":"nomegestrol-acetate","mergeMOA":"Progesterone receptor agonist","mergeTargets":"PGR","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K22901619","pert_iname":"norgestimate","canonical_smiles":"CC[C@]12CC[C@H]3[C@@H](CCC4=CC(CC[C@H]34)=NO)[C@H]1CC[C@@]2(OC(C)=O)C#C","inchi_key":"KIQQMECNKUGGKA-RSFSFSNISA-N","target":"PGR","MOA":"Progesterone receptor agonist","is_touchstone":1,"pubchem_cid":"5360970","NameAliasMer":"norgestimate","MOAclue":"Progesterone receptor agonist","mergeMOA":"Progesterone receptor agonist","t_gn_sym":"AR; ESR1; PGR","mergeTargets":"PGR; AR; ESR1","Ntar":3,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases"}
{"pert_id":"BRD-A04756508","pert_iname":"norgestimate","canonical_smiles":"CC[C@]12CCC3C(CCC4=CC(CCC34)=NO)C1CC[C@@]2(OC(C)=O)C#C","inchi_key":"KIQQMECNKUGGKA-OMEWWMGKSA-N","target":"PGR","MOA":"Progesterone receptor agonist","is_touchstone":1,"pubchem_cid":"5360970","NameAliasMer":"norgestimate","MOAclue":"Progesterone receptor agonist","mergeMOA":"Progesterone receptor agonist","t_gn_sym":"AR; ESR1; PGR","mergeTargets":"PGR; AR; ESR1","Ntar":3,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases"}
{"pert_id":"BRD-K64994968","pert_iname":"progesterone","canonical_smiles":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","inchi_key":"RJKFOVLPORLFTN-LEKSSAKUSA-N","target":"CYP17A1; NR3C2; PGR","MOA":"Progesterone receptor agonist","is_touchstone":0,"pubchem_cid":"5994","chembl_id":"CHEMBL103","molregno":12825,"PubChem_ID":5994,"DrugBank_ID":"DB00396","pref_name":"PROGESTERONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1976,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-gest-; -ster-","usan_stem_definition":"progestins; steroids (androgens, anabolics)","indication_class":"Progestin","withdrawn_flag":0,"mechanism_of_action":"Progesterone receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"progesterone","MOAclue":"Progesterone receptor agonist","mergeMOA":"Progesterone receptor agonist","t_gn_sym":"AKR1C1; AKR1C2; AKR1D1; APOD; AR; CATSPER1; CATSPER2; CATSPER3; CATSPER4; CATSPERB; CATSPERD; CATSPERG; CGA; CYP11B1; CYP17A1; CYP21A2; ESR1; GNAI1; GNAS; GNGT1; HRAS; HSD3B1; HSD3B2; HVCN1; KCNU1; LHB; NR1I2; NR3C1; NR3C2; OPRK1; ORM1; PAQR5; PGR; SERPINA6; SHBG; SRD5A1; SRD5A3; TRPC5","mergeTargets":"CYP17A1; NR3C2; PGR; AKR1C1; AKR1C2; AKR1D1; APOD; AR; CATSPER1; CATSPER2; CATSPER3; CATSPER4; CATSPERB; CATSPERD; CATSPERG; CGA; CYP11B1; CYP21A2; ESR1; GNAI1; GNAS; GNGT1; HRAS; HSD3B1; HSD3B2; HVCN1; KCNU1; LHB; NR1I2; NR3C1; OPRK1; ORM1; PAQR5; SERPINA6; SHBG; SRD5A1; SRD5A3; TRPC5","Ntar":38,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ADP signalling through P2Y purinoceptor 1; ADP signalling through P2Y purinoceptor 12; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through RAS; Activated NTRK3 signals through RAS; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Activation of NMDA receptors and postsynaptic events; Activation of RAS in B cells; Activation of kainate receptors upon glutamate binding; Activation of the phototransduction cascade; Adaptive Immune System; Adenylate cyclase inhibitory pathway; Adrenaline,noradrenaline inhibits insulin secretion; Androgen biosynthesis; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Asparagine N-linked glycosylation; Axon guidance; Beta-catenin independent WNT signaling; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Ca2+ pathway; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Class B/2 (Secretin family receptors); Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Defective CYP11B1 causes AH4; Defective CYP17A1 causes AH5; Defective CYP21A2 causes AH3; Defective SRD5A3 causes SRD5A3-CDG (CDG-1q) and KHRZ; Deubiquitination; Developmental Biology; Disease; Diseases associated with glycosylation precursor biosynthesis; Diseases of glycosylation; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPHB-mediated forward signaling; ESR-mediated signaling; Endogenous sterols; Erythropoietin activates RAS; Estrogen-dependent gene expression; Estrogen-stimulated signaling through PRKCZ; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; FLT3 Signaling; FLT3 signaling in disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; Fc epsilon receptor (FCERI) signaling; Fertilization; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G beta:gamma signalling through BTK; G beta:gamma signalling through CDC42; G beta:gamma signalling through PI3Kgamma; G beta:gamma signalling through PLC beta; G protein gated Potassium channels; G-protein activation; G-protein beta:gamma signalling; G-protein mediated events; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucagon-type ligand receptors; Glucocorticoid biosynthesis; Glycoprotein hormones; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hedgehog 'off' state; Hemostasis; Hormone ligand-binding receptors; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Innate Immune System; Insulin receptor signalling cascade; Integration of energy metabolism; Intracellular signaling by second messengers; Inwardly rectifying K+ channels; Ion channel transport; Leishmania infection; Leishmania parasite growth and survival; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET activates RAS signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Mineralocorticoid biosynthesis; N-glycan antennae elongation in the medial/trans-Golgi; NCAM signaling for neurite out-growth; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; Opioid Signalling; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKA activation in glucagon signalling; PTK6 Expression; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Paradoxical activation of RAF signaling by kinase inactive BRAF; Peptide hormone biosynthesis; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Potassium Channels; Potential therapeutics for SARS; Presynaptic function of Kainate receptors; Prostacyclin signalling through prostacyclin receptor; Protein folding; RAF activation; RAF/MAP kinase cascade; RAS GTPase cycle mutants; RAS processing; RAS signaling downstream of NF1 loss-of-function variants; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Ras activation upon Ca2+ influx through NMDA receptor; Reactions specific to the complex N-glycan synthesis pathway; Regulation of RAS by GAPs; Regulation of RUNX2 expression and activity; Regulation of insulin secretion; Reproduction; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Role of second messengers in netrin-1 signaling; SARS-CoV Infections; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; SHC-related events triggered by IGF1R; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; SLC-mediated transmembrane transport; SOS-mediated signalling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signal amplification; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Hedgehog; Signaling by Insulin receptor; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Sperm Motility And Taxes; Stimuli-sensing channels; Synthesis of Dolichyl-phosphate; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of substrates in N-glycan biosythesis; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRP channels; The phototransduction cascade; Thrombin signalling through proteinase activated receptors (PARs); Thromboxane signalling through TP receptor; Thyroxine biosynthesis; Tie2 Signaling; Transcriptional Regulation by MECP2; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Transport of fatty acids; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Transport to the Golgi and subsequent modification; Ub-specific processing proteases; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vasopressin regulates renal water homeostasis via Aquaporins; Visual phototransduction; p38MAPK events"}
{"pert_id":"BRD-K47244735","pert_iname":"progesterone","canonical_smiles":"CC(=O)[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C","inchi_key":"RJKFOVLPORLFTN-OXZADQLBSA-N","target":"CYP17A1; NR3C2; PGR","MOA":"Progesterone receptor agonist","is_touchstone":0,"pubchem_cid":"5994","chembl_id":"CHEMBL103","molregno":12825,"PubChem_ID":5994,"DrugBank_ID":"DB00396","pref_name":"PROGESTERONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1976,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-gest-; -ster-","usan_stem_definition":"progestins; steroids (androgens, anabolics)","indication_class":"Progestin","withdrawn_flag":0,"mechanism_of_action":"Progesterone receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"progesterone","MOAclue":"Progesterone receptor agonist","mergeMOA":"Progesterone receptor agonist","t_gn_sym":"AKR1C1; AKR1C2; AKR1D1; APOD; AR; CATSPER1; CATSPER2; CATSPER3; CATSPER4; CATSPERB; CATSPERD; CATSPERG; CGA; CYP11B1; CYP17A1; CYP21A2; ESR1; GNAI1; GNAS; GNGT1; HRAS; HSD3B1; HSD3B2; HVCN1; KCNU1; LHB; NR1I2; NR3C1; NR3C2; OPRK1; ORM1; PAQR5; PGR; SERPINA6; SHBG; SRD5A1; SRD5A3; TRPC5","mergeTargets":"CYP17A1; NR3C2; PGR; AKR1C1; AKR1C2; AKR1D1; APOD; AR; CATSPER1; CATSPER2; CATSPER3; CATSPER4; CATSPERB; CATSPERD; CATSPERG; CGA; CYP11B1; CYP21A2; ESR1; GNAI1; GNAS; GNGT1; HRAS; HSD3B1; HSD3B2; HVCN1; KCNU1; LHB; NR1I2; NR3C1; OPRK1; ORM1; PAQR5; SERPINA6; SHBG; SRD5A1; SRD5A3; TRPC5","Ntar":38,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ADP signalling through P2Y purinoceptor 1; ADP signalling through P2Y purinoceptor 12; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through RAS; Activated NTRK3 signals through RAS; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Activation of NMDA receptors and postsynaptic events; Activation of RAS in B cells; Activation of kainate receptors upon glutamate binding; Activation of the phototransduction cascade; Adaptive Immune System; Adenylate cyclase inhibitory pathway; Adrenaline,noradrenaline inhibits insulin secretion; Androgen biosynthesis; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Asparagine N-linked glycosylation; Axon guidance; Beta-catenin independent WNT signaling; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Ca2+ pathway; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Class B/2 (Secretin family receptors); Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Defective CYP11B1 causes AH4; Defective CYP17A1 causes AH5; Defective CYP21A2 causes AH3; Defective SRD5A3 causes SRD5A3-CDG (CDG-1q) and KHRZ; Deubiquitination; Developmental Biology; Disease; Diseases associated with glycosylation precursor biosynthesis; Diseases of glycosylation; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPHB-mediated forward signaling; ESR-mediated signaling; Endogenous sterols; Erythropoietin activates RAS; Estrogen-dependent gene expression; Estrogen-stimulated signaling through PRKCZ; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; FLT3 Signaling; FLT3 signaling in disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; Fc epsilon receptor (FCERI) signaling; Fertilization; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G beta:gamma signalling through BTK; G beta:gamma signalling through CDC42; G beta:gamma signalling through PI3Kgamma; G beta:gamma signalling through PLC beta; G protein gated Potassium channels; G-protein activation; G-protein beta:gamma signalling; G-protein mediated events; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucagon-type ligand receptors; Glucocorticoid biosynthesis; Glycoprotein hormones; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hedgehog 'off' state; Hemostasis; Hormone ligand-binding receptors; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Innate Immune System; Insulin receptor signalling cascade; Integration of energy metabolism; Intracellular signaling by second messengers; Inwardly rectifying K+ channels; Ion channel transport; Leishmania infection; Leishmania parasite growth and survival; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET activates RAS signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Mineralocorticoid biosynthesis; N-glycan antennae elongation in the medial/trans-Golgi; NCAM signaling for neurite out-growth; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; Opioid Signalling; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKA activation in glucagon signalling; PTK6 Expression; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Paradoxical activation of RAF signaling by kinase inactive BRAF; Peptide hormone biosynthesis; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Potassium Channels; Potential therapeutics for SARS; Presynaptic function of Kainate receptors; Prostacyclin signalling through prostacyclin receptor; Protein folding; RAF activation; RAF/MAP kinase cascade; RAS GTPase cycle mutants; RAS processing; RAS signaling downstream of NF1 loss-of-function variants; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Ras activation upon Ca2+ influx through NMDA receptor; Reactions specific to the complex N-glycan synthesis pathway; Regulation of RAS by GAPs; Regulation of RUNX2 expression and activity; Regulation of insulin secretion; Reproduction; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Role of second messengers in netrin-1 signaling; SARS-CoV Infections; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; SHC-related events triggered by IGF1R; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; SLC-mediated transmembrane transport; SOS-mediated signalling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signal amplification; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Hedgehog; Signaling by Insulin receptor; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Sperm Motility And Taxes; Stimuli-sensing channels; Synthesis of Dolichyl-phosphate; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of substrates in N-glycan biosythesis; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRP channels; The phototransduction cascade; Thrombin signalling through proteinase activated receptors (PARs); Thromboxane signalling through TP receptor; Thyroxine biosynthesis; Tie2 Signaling; Transcriptional Regulation by MECP2; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Transport of fatty acids; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Transport to the Golgi and subsequent modification; Ub-specific processing proteases; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vasopressin regulates renal water homeostasis via Aquaporins; Visual phototransduction; p38MAPK events"}
{"pert_id":"BRD-A67479912","pert_iname":"progesterone","canonical_smiles":"CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C","inchi_key":"RJKFOVLPORLFTN-OYEBDCLDSA-N","target":"CYP17A1; NR3C2; PGR","MOA":"Progesterone receptor agonist","is_touchstone":0,"pubchem_cid":"5994","chembl_id":"CHEMBL103","molregno":12825,"PubChem_ID":5994,"DrugBank_ID":"DB00396","pref_name":"PROGESTERONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1976,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-gest-; -ster-","usan_stem_definition":"progestins; steroids (androgens, anabolics)","indication_class":"Progestin","withdrawn_flag":0,"mechanism_of_action":"Progesterone receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"progesterone","MOAclue":"Progesterone receptor agonist","mergeMOA":"Progesterone receptor agonist","t_gn_sym":"AKR1C1; AKR1C2; AKR1D1; APOD; AR; CATSPER1; CATSPER2; CATSPER3; CATSPER4; CATSPERB; CATSPERD; CATSPERG; CGA; CYP11B1; CYP17A1; CYP21A2; ESR1; GNAI1; GNAS; GNGT1; HRAS; HSD3B1; HSD3B2; HVCN1; KCNU1; LHB; NR1I2; NR3C1; NR3C2; OPRK1; ORM1; PAQR5; PGR; SERPINA6; SHBG; SRD5A1; SRD5A3; TRPC5","mergeTargets":"CYP17A1; NR3C2; PGR; AKR1C1; AKR1C2; AKR1D1; APOD; AR; CATSPER1; CATSPER2; CATSPER3; CATSPER4; CATSPERB; CATSPERD; CATSPERG; CGA; CYP11B1; CYP21A2; ESR1; GNAI1; GNAS; GNGT1; HRAS; HSD3B1; HSD3B2; HVCN1; KCNU1; LHB; NR1I2; NR3C1; OPRK1; ORM1; PAQR5; SERPINA6; SHBG; SRD5A1; SRD5A3; TRPC5","Ntar":38,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ADP signalling through P2Y purinoceptor 1; ADP signalling through P2Y purinoceptor 12; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through RAS; Activated NTRK3 signals through RAS; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Activation of NMDA receptors and postsynaptic events; Activation of RAS in B cells; Activation of kainate receptors upon glutamate binding; Activation of the phototransduction cascade; Adaptive Immune System; Adenylate cyclase inhibitory pathway; Adrenaline,noradrenaline inhibits insulin secretion; Androgen biosynthesis; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Asparagine N-linked glycosylation; Axon guidance; Beta-catenin independent WNT signaling; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Ca2+ pathway; Cell surface interactions at the vascular wall; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Class B/2 (Secretin family receptors); Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DAP12 interactions; DAP12 signaling; Defective CYP11B1 causes AH4; Defective CYP17A1 causes AH5; Defective CYP21A2 causes AH3; Defective SRD5A3 causes SRD5A3-CDG (CDG-1q) and KHRZ; Deubiquitination; Developmental Biology; Disease; Diseases associated with glycosylation precursor biosynthesis; Diseases of glycosylation; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Downstream signaling events of B Cell Receptor (BCR); Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPHB-mediated forward signaling; ESR-mediated signaling; Endogenous sterols; Erythropoietin activates RAS; Estrogen-dependent gene expression; Estrogen-stimulated signaling through PRKCZ; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; FLT3 Signaling; FLT3 signaling in disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; Fc epsilon receptor (FCERI) signaling; Fertilization; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G beta:gamma signalling through BTK; G beta:gamma signalling through CDC42; G beta:gamma signalling through PI3Kgamma; G beta:gamma signalling through PLC beta; G protein gated Potassium channels; G-protein activation; G-protein beta:gamma signalling; G-protein mediated events; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucagon-type ligand receptors; Glucocorticoid biosynthesis; Glycoprotein hormones; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hedgehog 'off' state; Hemostasis; Hormone ligand-binding receptors; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Innate Immune System; Insulin receptor signalling cascade; Integration of energy metabolism; Intracellular signaling by second messengers; Inwardly rectifying K+ channels; Ion channel transport; Leishmania infection; Leishmania parasite growth and survival; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET activates RAS signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Mineralocorticoid biosynthesis; N-glycan antennae elongation in the medial/trans-Golgi; NCAM signaling for neurite out-growth; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Oncogenic MAPK signaling; Opioid Signalling; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PKA activation in glucagon signalling; PTK6 Expression; PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases; Paradoxical activation of RAF signaling by kinase inactive BRAF; Peptide hormone biosynthesis; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Potassium Channels; Potential therapeutics for SARS; Presynaptic function of Kainate receptors; Prostacyclin signalling through prostacyclin receptor; Protein folding; RAF activation; RAF/MAP kinase cascade; RAS GTPase cycle mutants; RAS processing; RAS signaling downstream of NF1 loss-of-function variants; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Ras activation upon Ca2+ influx through NMDA receptor; Reactions specific to the complex N-glycan synthesis pathway; Regulation of RAS by GAPs; Regulation of RUNX2 expression and activity; Regulation of insulin secretion; Reproduction; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Role of second messengers in netrin-1 signaling; SARS-CoV Infections; SHC-mediated cascade:FGFR1; SHC-mediated cascade:FGFR2; SHC-mediated cascade:FGFR3; SHC-mediated cascade:FGFR4; SHC-related events triggered by IGF1R; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SHC1 events in ERBB4 signaling; SLC-mediated transmembrane transport; SOS-mediated signalling; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signal amplification; Signaling by BRAF and RAF1 fusions; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FGFR; Signaling by FGFR in disease; Signaling by FGFR1; Signaling by FGFR1 in disease; Signaling by FGFR2; Signaling by FGFR2 in disease; Signaling by FGFR3; Signaling by FGFR3 fusions in cancer; Signaling by FGFR3 in disease; Signaling by FGFR3 point mutants in cancer; Signaling by FGFR4; Signaling by FGFR4 in disease; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Hedgehog; Signaling by Insulin receptor; Signaling by KIT in disease; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRK3 (TRKC); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGF; Signaling by PDGFR in disease; Signaling by PDGFRA extracellular domain mutants; Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Sperm Motility And Taxes; Stimuli-sensing channels; Synthesis of Dolichyl-phosphate; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Synthesis of substrates in N-glycan biosythesis; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; TRP channels; The phototransduction cascade; Thrombin signalling through proteinase activated receptors (PARs); Thromboxane signalling through TP receptor; Thyroxine biosynthesis; Tie2 Signaling; Transcriptional Regulation by MECP2; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Transport of fatty acids; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Transport to the Golgi and subsequent modification; Ub-specific processing proteases; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vasopressin regulates renal water homeostasis via Aquaporins; Visual phototransduction; p38MAPK events"}
{"pert_id":"BRD-K99604664","pert_iname":"tanaproget","canonical_smiles":"Cn1c(ccc1-c1ccc2NC(=S)OC(C)(C)c2c1)C#N","inchi_key":"PYVFWTPEBMRKSR-UHFFFAOYSA-N","target":"PGR","MOA":"Progesterone receptor agonist","NameAliasMer":"tanaproget","mergeMOA":"Progesterone receptor agonist","t_gn_sym":"C1S; PGR","mergeTargets":"PGR; C1S","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Classical antibody-mediated complement activation; Complement cascade; Creation of C4 and C2 activators; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Initial triggering of complement; Innate Immune System; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RNA Polymerase II Transcription; Regulation of Complement cascade; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-A47513740","pert_iname":"calyculin","canonical_smiles":"COC[C@H]([C@@H](O)[C@@H](O)C(=O)NCC[C@@H](C)c1nc(/C=C/C[C@H]2OC3(C[C@H](O)[C@H]2C)OC([C@@H](C[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C(C)/C(=C/C=C/C(=CC#N)/C)/C)OC)[C@@H](OP(=O)(O)O)C3(C)C)co1)N(C)C","inchi_key":"FKAWLXNLHHIHLA-OQLQHIBWSA-N","target":"PPP1CA; PPP2CA","MOA":"Protein phosphatase inhibitor","is_touchstone":1,"pubchem_cid":"5311365","chembl_id":"CHEMBL430266","molregno":18835,"PubChem_ID":5311365,"DrugBank_ID":"DB02860","pref_name":"CALYCULIN A","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"calyculin","MOAclue":"Protein phosphatase inhibitor","mergeMOA":"Protein phosphatase inhibitor","t_gn_sym":"PPP1CA; PPP1CC; PPP2CA","mergeTargets":"PPP1CA; PPP2CA; PPP1CC","Ntar":3,"isLAD":false,"Target_pathway":"APC truncation mutants have impaired AXIN binding; AXIN missense mutants destabilize the destruction complex; Adaptive Immune System; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Beta-catenin phosphorylation cascade; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Circadian Clock; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DARPP-32 events; Degradation of beta-catenin by the destruction complex; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of TGF-beta receptor signaling; E2F mediated regulation of DNA replication; EML4 and NUDC in mitotic spindle formation; ERK/MAPK targets; ERKs are inactivated; G alpha (i) signalling events; G1 Phase; G1/S Transition; G2/M Transition; GPCR downstream signalling; Gain-of-function MRAS complexes activate RAF signaling; Gene expression (Transcription); Generic Transcription Pathway; Glucose metabolism; Glycolysis; Hemostasis; Immune System; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Integration of energy metabolism; Interleukin-17 signaling; Intracellular signaling by second messengers; M Phase; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MASTL Facilitates Mitotic Progression; Metabolism; Metabolism of RNA; Metabolism of carbohydrates; Metabolism of lipids; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; Mitotic Spindle Checkpoint; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nonsense Mediated Decay (NMD) enhanced by the Exon Junction Complex (EJC); Nonsense-Mediated Decay (NMD); Nuclear Envelope (NE) Reassembly; Nuclear Events (kinase and transcription factor activation); Oncogenic MAPK signaling; Opioid Signalling; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PP2A-mediated dephosphorylation of key metabolic factors; Platelet homeostasis; Platelet sensitization by LDL; RAF activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of glycolysis by fructose 2,6-bisphosphate metabolism; Resolution of Sister Chromatid Cohesion; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SHOC2 M1731 mutant abolishes MRAS complex function; Separation of Sister Chromatids; Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Interleukins; Signaling by MRAS-complex mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Signaling by WNT; Signaling by WNT in cancer; Spry regulation of FGF signaling; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TGF-beta receptor signaling activates SMADs; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Triglyceride catabolism; Triglyceride metabolism; Truncations of AMER1 destabilize the destruction complex"}
{"pert_id":"BRD-K37792492","pert_iname":"dolasetron","canonical_smiles":"O=C(O[C@H]1C[C@H]2C[C@H]3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12","inchi_key":"UKTAZPQNNNJVKR-YXSUXZIUSA-N","target":"HTR3A","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"3033817","NameAliasMer":"dolasetron","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"DCXR; HTR3A","mergeTargets":"HTR3A; DCXR","Ntar":2,"isLAD":false,"Target_pathway":"Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Essential pentosuria; Formation of xylulose-5-phosphate; Metabolism; Metabolism of carbohydrates; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A14966924","pert_iname":"alaproclate","canonical_smiles":"CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1","inchi_key":"FZSPJBYOKQPKCD-UHFFFAOYSA-N","target":"SLC6A4","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"2081","chembl_id":"CHEMBL36591","molregno":53118,"PubChem_ID":2081,"DrugBank_ID":"DB13233","pref_name":"ALAPROCLATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"alaproclate","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"SLC6A4","mergeTargets":"SLC6A4","Ntar":1,"isLAD":false,"Target_pathway":"Neuronal System; Neurotransmitter clearance; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K46742498","pert_iname":"alosetron","canonical_smiles":"Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C","inchi_key":"JSWZEAMFRNKZNL-UHFFFAOYSA-N","target":"HTR3A","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"60758","NameAliasMer":"alosetron","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR3A","mergeTargets":"HTR3A","Ntar":1,"isLAD":false,"Target_pathway":"Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K00610438","pert_iname":"altanserin","canonical_smiles":"Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1","inchi_key":"SMYALUSCZJXWHG-UHFFFAOYSA-N","target":"HTR2A","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"3033677","chembl_id":"CHEMBL62919","molregno":101048,"PubChem_ID":3033677,"pref_name":"ALTANSERIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1984,"usan_stem":"-anserin","usan_stem_definition":"serotonin 5-HT2 receptor antagonists","indication_class":"Serotonin Antagonist","withdrawn_flag":0,"NameAliasMer":"altanserin","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","mergeTargets":"HTR2A","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A44133049","pert_iname":"azasetron","canonical_smiles":"CN1C(=O)COc2c1cc(Cl)cc2C(=O)NC1CN2CCC1CC2","inchi_key":"WUKZPHOXUVCQOR-UHFFFAOYSA-N","target":"HTR3A","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"115000","NameAliasMer":"azasetron","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR3A; HTR3B","mergeTargets":"HTR3A; HTR3B","Ntar":2,"isLAD":false,"Target_pathway":"Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A85587465","pert_iname":"bemesetron","canonical_smiles":"CN1C2CCC1CC(C2)OC(=O)c1cc(Cl)cc(Cl)c1","inchi_key":"MNJNPLVXBISNSX-UHFFFAOYSA-N","target":"HTR3A","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"2861858","chembl_id":"CHEMBL1438128","molregno":862012,"PubChem_ID":2861858,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"bemesetron","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR3A; HTR3B","mergeTargets":"HTR3A; HTR3B","Ntar":2,"isLAD":false,"Target_pathway":"Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K31054881","pert_iname":"BMY-7378","canonical_smiles":"COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1","inchi_key":"AYYCFGDXLUPJAQ-UHFFFAOYSA-N","target":"ADRA1D; ADRA1B; ADRA1A; HTR1A","MOA":"Serotonin receptor antagonist; Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"2419","chembl_id":"CHEMBL13647","molregno":12872,"PubChem_ID":2419,"pref_name":"BMY-7378","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BMY-7378","MOAclue":"Adrenergic receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist; Adrenergic receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D","mergeTargets":"ADRA1D; ADRA1B; ADRA1A; HTR1A","Ntar":4,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A51829654","pert_iname":"BRL-15572","canonical_smiles":"OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1","inchi_key":"QJHCTHPYUOXOGM-UHFFFAOYSA-N","target":"HTR1D","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"3654103","chembl_id":"CHEMBL534232","molregno":534611,"PubChem_ID":3654103,"pref_name":"BRL-15,572","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRL-15572","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR6","mergeTargets":"HTR1D; HTR1B; HTR1E; HTR1F; HTR2B; HTR6","Ntar":6,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K34008116","pert_iname":"dolasetron","canonical_smiles":"O=C(O[C@H]1C[C@@H]2C[C@@H]3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12","inchi_key":"UKTAZPQNNNJVKR-XDQVBPFNSA-N","target":"HTR3A","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"3033817","NameAliasMer":"dolasetron","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"DCXR; HTR3A","mergeTargets":"HTR3A; DCXR","Ntar":2,"isLAD":false,"Target_pathway":"Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Essential pentosuria; Formation of xylulose-5-phosphate; Metabolism; Metabolism of carbohydrates; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K28029915","pert_iname":"dolasetron","canonical_smiles":"O=C(O[C@H]1C[C@H]2C[C@H]3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12","inchi_key":"UKTAZPQNNNJVKR-YXSUXZIUSA-N","target":"HTR3A","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"3033817","NameAliasMer":"dolasetron","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"DCXR; HTR3A","mergeTargets":"HTR3A; DCXR","Ntar":2,"isLAD":false,"Target_pathway":"Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Essential pentosuria; Formation of xylulose-5-phosphate; Metabolism; Metabolism of carbohydrates; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K49945136","pert_iname":"GR-113808","canonical_smiles":"Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12","inchi_key":"MOZPSIXKYJUTKI-UHFFFAOYSA-N","target":"HTR4","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"119376","chembl_id":"CHEMBL33884","molregno":49783,"PubChem_ID":119376,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GR-113808","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR4","mergeTargets":"HTR4","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K11911061","pert_iname":"GR-127935","canonical_smiles":"COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1","inchi_key":"YDBCEBYHYKAFRX-UHFFFAOYSA-N","target":"HTR1A; HTR1B; HTR1D; HTR2A; HTR2C","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"107780","chembl_id":"CHEMBL15928","molregno":16396,"PubChem_ID":107780,"pref_name":"GR-127935","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GR-127935","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR6","mergeTargets":"HTR1A; HTR1B; HTR1D; HTR2A; HTR2C; HTR1E; HTR1F; HTR2B; HTR6","Ntar":9,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K46441700","pert_iname":"GR-55562","canonical_smiles":"CN(C)CCCc1cc(ccc1O)C(=O)Nc2ccc(cc2)c3ccncc3","inchi_key":"ZAGAUUVCYGSPBP-UHFFFAOYSA-N","target":"HTR1B","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"128018","chembl_id":"CHEMBL119264","molregno":195260,"PubChem_ID":128018,"pref_name":"GR-55562","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GR-55562","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR1B; HTR1D","mergeTargets":"HTR1B; HTR1D","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K10860596","pert_iname":"granisetron","canonical_smiles":"CN1[C@H]2CCC[C@@H]1C[C@@H](C2)NC(=O)c3nn(C)c4ccccc34","inchi_key":"MFWNKCLOYSRHCJ-BTTYYORXSA-N","target":"HTR3A","MOA":"Serotonin receptor antagonist","is_touchstone":0,"pubchem_cid":"17572266","NameAliasMer":"granisetron","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"CYP3A5; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; SSTR1","mergeTargets":"HTR3A; CYP3A5; HTR3B; HTR3C; HTR3D; HTR3E; SSTR1","Ntar":7,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Metabolism; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Xenobiotics"}
{"pert_id":"BRD-K05510762","pert_iname":"granisetron","canonical_smiles":"CN1[C@H]2CCC[C@H]1C[C@H](C2)NC(=O)c1nn(C)c2ccccc12","inchi_key":"MFWNKCLOYSRHCJ-KBPBESRZSA-N","target":"HTR3A","MOA":"Serotonin receptor antagonist","is_touchstone":0,"pubchem_cid":"17572266","NameAliasMer":"granisetron","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"CYP3A5; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; SSTR1","mergeTargets":"HTR3A; CYP3A5; HTR3B; HTR3C; HTR3D; HTR3E; SSTR1","Ntar":7,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Metabolism; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Xenobiotics"}
{"pert_id":"BRD-A10967948","pert_iname":"granisetron","canonical_smiles":"CN1C2CCCC1CC(C2)NC(=O)c1nn(C)c2ccccc12","inchi_key":"MFWNKCLOYSRHCJ-UHFFFAOYSA-N","target":"HTR3A","MOA":"Serotonin receptor antagonist","is_touchstone":0,"pubchem_cid":"17572266","NameAliasMer":"granisetron","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"CYP3A5; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; SSTR1","mergeTargets":"HTR3A; CYP3A5; HTR3B; HTR3C; HTR3D; HTR3E; SSTR1","Ntar":7,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Metabolism; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Xenobiotics"}
{"pert_id":"BRD-K79102359","pert_iname":"idalopirdine","canonical_smiles":"FC(F)C(F)(F)COc1cccc(CNCCc2c[nH]c3cc(F)ccc23)c1","inchi_key":"YBAWYTYNMZWMMJ-UHFFFAOYSA-N","target":"HTR6","MOA":"Serotonin receptor antagonist","NameAliasMer":"idalopirdine","mergeMOA":"Serotonin receptor antagonist","mergeTargets":"HTR6","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K49671696","pert_iname":"ketanserin","canonical_smiles":"Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1","inchi_key":"FPCCSQOGAWCVBH-UHFFFAOYSA-N","target":"HTR2A; HTR2C","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"44246718","chembl_id":"CHEMBL1724541","molregno":1105272,"PubChem_ID":44246718,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ketanserin","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; DRD1; HTR1B; HTR1D; HTR1F; HTR2B; HTR5A; HTR7; SLC18A1; SLC18A2","mergeTargets":"HTR2A; HTR2C; ADRA1A; ADRA1B; ADRA1D; DRD1; HTR1B; HTR1D; HTR1F; HTR2B; HTR5A; HTR7; SLC18A1; SLC18A2","Ntar":14,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine Neurotransmitter Release Cycle; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; RHOBTB3 ATPase cycle; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K62398570","pert_iname":"lerisetron","canonical_smiles":"C(c1ccccc1)n1c(nc2ccccc12)N1CCNCC1","inchi_key":"PWWDCRQZITYKDV-UHFFFAOYSA-N","target":"HTR3A","MOA":"Serotonin receptor antagonist","NameAliasMer":"lerisetron","mergeMOA":"Serotonin receptor antagonist","mergeTargets":"HTR3A","Ntar":1,"isLAD":false,"Target_pathway":"Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K14282469","pert_iname":"LY-165163","canonical_smiles":"Nc1ccc(CCN2CCN(CC2)c3cccc(c3)C(F)(F)F)cc1","inchi_key":"GAAKALASJNGQKD-UHFFFAOYSA-N","target":"HTR1A; HTR1D","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"121930","chembl_id":"CHEMBL1256693","molregno":705684,"PubChem_ID":121930,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LY-165163","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR1D","mergeTargets":"HTR1A; HTR1D","Ntar":2,"isLAD":true,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A62057054","pert_iname":"MDL-11939","canonical_smiles":"OC(C1CCN(CCc2ccccc2)CC1)c1ccccc1","inchi_key":"AXNGJCOYCMDPQG-UHFFFAOYSA-N","target":"HTR2A","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"71781","chembl_id":"CHEMBL18972","molregno":22470,"PubChem_ID":71781,"pref_name":"GLEMANSERIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1992,"usan_stem":"-anserin","usan_stem_definition":"serotonin 5-HT2 receptor antagonists","indication_class":"Anti-Anxiety Agent","withdrawn_flag":0,"NameAliasMer":"MDL-11939","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR2B","mergeTargets":"HTR2A; HTR2B","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A50764878","pert_iname":"MDL-73005EF","canonical_smiles":"O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1","inchi_key":"BVMYCHKQPGEOSI-UHFFFAOYSA-N","target":"HTR1A","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"71346","chembl_id":"CHEMBL2218891","molregno":1449164,"PubChem_ID":71346,"pref_name":"BINOSPIRONE MESYLATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1991,"usan_stem":"-spirone","usan_stem_definition":"anxiolytics (buspirone type)","indication_class":"Anti-Anxiety Agent","withdrawn_flag":0,"NameAliasMer":"MDL-73005EF","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","mergeTargets":"HTR1A","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K35941380","pert_iname":"methysergide","canonical_smiles":"CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34","inchi_key":"KPJZHOPZRAFDTN-ZRGWGRIASA-N","target":"HTR1B; HTR1E; HTR1F; HTR2A; HTR2B; HTR2C; HTR7","MOA":"Serotonin receptor antagonist","is_touchstone":0,"pubchem_cid":"4163","NameAliasMer":"methysergide","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"ADCY10; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR5A; HTR6; HTR7","mergeTargets":"HTR1B; HTR1E; HTR1F; HTR2A; HTR2B; HTR2C; HTR7; ADCY10; HTR1D; HTR5A; HTR6","Ntar":11,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-A98725278","pert_iname":"methysergide","canonical_smiles":"CCC(CO)NC(=O)C1CN(C)C2Cc3cn(C)c4cccc(C2=C1)c34","inchi_key":"KPJZHOPZRAFDTN-UHFFFAOYSA-N","target":"HTR1B; HTR1E; HTR1F; HTR2A; HTR2B; HTR2C; HTR7","MOA":"Serotonin receptor antagonist","is_touchstone":0,"pubchem_cid":"4163","NameAliasMer":"methysergide","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"ADCY10; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR5A; HTR6; HTR7","mergeTargets":"HTR1B; HTR1E; HTR1F; HTR2A; HTR2B; HTR2C; HTR7; ADCY10; HTR1D; HTR5A; HTR6","Ntar":11,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-A19661776","pert_iname":"mianserin","canonical_smiles":"CN1CCN2C(C1)c1ccccc1Cc1ccccc21","inchi_key":"UEQUQVLFIPOEMF-UHFFFAOYSA-N","target":"ADRA1D; ADRA1B; ADRA1A; DRD2; HRH1; HTR1A; HTR2A; HTR2B; HTR2C; HTR6; HTR7","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"4184","chembl_id":"CHEMBL6437","molregno":573,"PubChem_ID":4184,"DrugBank_ID":"DB06148","pref_name":"MIANSERIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1968,"availability_type":-1,"usan_stem":"-anserin","usan_stem_definition":"serotonin 5-HT2 receptor antagonists","indication_class":"Antihistaminic; Serotonin Inhibitor","withdrawn_flag":0,"NameAliasMer":"mianserin","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"ADCY10; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; DRD1; DRD3; HRH1; HRH2; HRH4; HTR1F; HTR2B; HTR6; HTR7; OPRK1; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"ADRA1D; ADRA1B; ADRA1A; DRD2; HRH1; HTR1A; HTR2A; HTR2B; HTR2C; HTR6; HTR7; ADCY10; ADRA2B; ADRA2C; DRD1; DRD3; HRH2; HRH4; HTR1F; OPRK1; SLC6A2; SLC6A3; SLC6A4","Ntar":23,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hedgehog 'off' state; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of proteins; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Peptide ligand-binding receptors; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; RNA Polymerase II Transcription; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K83153774","pert_iname":"mirtazapine","canonical_smiles":"CN1CCN2[C@@H](C1)c3ccccc3Cc4cccnc24","inchi_key":"RONZAEMNMFQXRA-INIZCTEOSA-N","target":"ADRA2A; ADRA2B; ADRA2C; HTR2A; HTR2C; HTR3A","MOA":"Serotonin receptor antagonist; Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"4205","chembl_id":"CHEMBL654","molregno":27610,"PubChem_ID":4205,"DrugBank_ID":"DB00370","pref_name":"MIRTAZAPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1989,"availability_type":1,"usan_stem":"-pine","usan_stem_definition":"tricyclic compounds","indication_class":"Antidepressant","withdrawn_flag":0,"mechanism_of_action":"Adrenergic receptor alpha-2 antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"mirtazapine","MOAclue":"Adrenergic receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist; Adrenergic receptor antagonist; Adrenergic receptor alpha-2 antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; DRD1; DRD3; HRH1; HRH3; HTR2B; HTR3A; HTR7; OPRK1; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; HTR2A; HTR2C; HTR3A; ADRA1A; ADRA1B; ADRA1D; ADRB1; ADRB2; DRD1; DRD3; HRH1; HRH3; HTR2B; HTR7; OPRK1; SLC6A2; SLC6A3; SLC6A4","Ntar":21,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Deubiquitination; Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; MECP2 regulates neuronal receptors and channels; Membrane Trafficking; Metabolism; Metabolism of proteins; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Peptide ligand-binding receptors; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; RHOBTB3 ATPase cycle; RNA Polymerase II Transcription; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A64977602","pert_iname":"mirtazapine","canonical_smiles":"CN1CCN2C(C1)c1ccccc1Cc1cccnc21","inchi_key":"RONZAEMNMFQXRA-UHFFFAOYSA-N","target":"ADRA2A; ADRA2B; ADRA2C; HTR2A; HTR2C; HTR3A","MOA":"Serotonin receptor antagonist; Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"4205","chembl_id":"CHEMBL654","molregno":27610,"PubChem_ID":4205,"DrugBank_ID":"DB00370","pref_name":"MIRTAZAPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1989,"availability_type":1,"usan_stem":"-pine","usan_stem_definition":"tricyclic compounds","indication_class":"Antidepressant","withdrawn_flag":0,"mechanism_of_action":"Adrenergic receptor alpha-2 antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"mirtazapine","MOAclue":"Adrenergic receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist; Adrenergic receptor antagonist; Adrenergic receptor alpha-2 antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; DRD1; DRD3; HRH1; HRH3; HTR2B; HTR3A; HTR7; OPRK1; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; HTR2A; HTR2C; HTR3A; ADRA1A; ADRA1B; ADRA1D; ADRB1; ADRB2; DRD1; DRD3; HRH1; HRH3; HTR2B; HTR7; OPRK1; SLC6A2; SLC6A3; SLC6A4","Ntar":21,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Deubiquitination; Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; MECP2 regulates neuronal receptors and channels; Membrane Trafficking; Metabolism; Metabolism of proteins; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Peptide ligand-binding receptors; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; RHOBTB3 ATPase cycle; RNA Polymerase II Transcription; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A23683907","pert_iname":"NAS-181","canonical_smiles":"C(Oc1cccc2C=C(CN3CCOCC3)COc12)C4CNCCO4","inchi_key":"RTKDBEOSPDFLGD-UHFFFAOYSA-N","target":"HTR1B","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"4233538","chembl_id":"CHEMBL57406","molregno":91028,"PubChem_ID":4233538,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NAS-181","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR1B","mergeTargets":"HTR1B","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A19736161","pert_iname":"ondansetron","canonical_smiles":"Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C","inchi_key":"FELGMEQIXOGIFQ-UHFFFAOYSA-N","target":"HTR3A","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"4595","chembl_id":"CHEMBL46","molregno":3183,"PubChem_ID":4595,"DrugBank_ID":"DB00904","pref_name":"ONDANSETRON","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1991,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1989,"availability_type":1,"usan_stem":"-setron","usan_stem_definition":"serotonin 5-HT3 antagonists","indication_class":"Anti-Anxiety Agent; Anti-Emetic; Antischizophrenic","withdrawn_flag":0,"mechanism_of_action":"Serotonin 3a (5-HT3a) receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Selective","NameAliasMer":"ondansetron","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist; Serotonin 3a (5-HT3a) receptor antagonist","t_gn_sym":"CYP2D6; CYP3A5; HTR1B; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; OPRM1; SSTR1","mergeTargets":"HTR3A; CYP2D6; CYP3A5; HTR1B; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; OPRM1; SSTR1","Ntar":11,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Aflatoxin activation and detoxification; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Fatty acids; G alpha (i) signalling events; G alpha (s) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; MECP2 regulates neuronal receptors and channels; Metabolism; Metabolism of lipids; Miscellaneous substrates; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; RNA Polymerase II Transcription; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Xenobiotics"}
{"pert_id":"BRD-K08924299","pert_iname":"palonosetron","canonical_smiles":"O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2","inchi_key":"CPZBLNMUGSZIPR-NVXWUHKLSA-N","target":"HTR3A","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"6918303","NameAliasMer":"palonosetron","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR3A","mergeTargets":"HTR3A","Ntar":1,"isLAD":false,"Target_pathway":"Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K25224017","pert_iname":"pirenperone","canonical_smiles":"Cc1nc2ccccn2c(=O)c1CCN1CCC(CC1)C(=O)c1ccc(F)cc1","inchi_key":"HXCNRYXBZNHDNE-UHFFFAOYSA-N","target":"HTR2A","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"4847","chembl_id":"CHEMBL18331","molregno":21298,"PubChem_ID":4847,"pref_name":"PIRENPERONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"usan_stem":"-perone","usan_stem_definition":"antianxiety agents/neuroleptics (4-fluoro-4-piperidinobutyrophenone derivatives)","indication_class":"Tranquilizer","withdrawn_flag":0,"NameAliasMer":"pirenperone","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR7","mergeTargets":"HTR2A; HTR7","Ntar":2,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-K75958195","pert_iname":"pizotifen","canonical_smiles":"CN1CCC(CC1)=C1c2ccsc2CCc2ccccc12","inchi_key":"FIADGNVRKBPQEU-UHFFFAOYSA-N","target":"HTR2A; HTR2C","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"27400","chembl_id":"CHEMBL294951","molregno":65404,"PubChem_ID":27400,"DrugBank_ID":"DB06153","pref_name":"PIZOTYLINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1970,"indication_class":"Anabolic; Antidepressant; Serotonin Inhibitor (specific in migraine)","withdrawn_flag":0,"NameAliasMer":"pizotifen","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"ADRA1B; ADRA1D; ADRA2B; ADRA2C; HTR1B; HTR1D; HTR2B","mergeTargets":"HTR2A; HTR2C; ADRA1B; ADRA1D; ADRA2B; ADRA2C; HTR1B; HTR1D; HTR2B","Ntar":9,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K16757695","pert_iname":"PRX-08066","canonical_smiles":"Fc1ccc(CN2CCC(CC2)Nc2ncnc3sc(Cl)cc23)cc1C#N","inchi_key":"IENZFHBNCRQMNP-UHFFFAOYSA-N","target":"HTR2B","MOA":"Serotonin receptor antagonist","NameAliasMer":"PRX-08066","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR2B","mergeTargets":"HTR2B","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K15588452","pert_iname":"R-96544","canonical_smiles":"COc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](O)CN2C)c1","inchi_key":"AFZLABYDOCWQBQ-WOJBJXKFSA-N","target":"HTR2A","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"10668211","chembl_id":"CHEMBL1619948","molregno":1042899,"PubChem_ID":10668211,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"R-96544","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","mergeTargets":"HTR2A","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K40887525","pert_iname":"ritanserin","canonical_smiles":"Cc1nc2sccn2c(=O)c1CCN1CCC(CC1)=C(c1ccc(F)cc1)c1ccc(F)cc1","inchi_key":"JUQLTPCYUFPYKE-UHFFFAOYSA-N","target":"HTR2A; HTR2B; HTR2C","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"5074","chembl_id":"CHEMBL267777","molregno":10747,"PubChem_ID":5074,"DrugBank_ID":"DB12693","pref_name":"RITANSERIN","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1985,"usan_stem":"-anserin","usan_stem_definition":"serotonin 5-HT2 receptor antagonists","indication_class":"Serotonin Antagonist","withdrawn_flag":0,"NameAliasMer":"ritanserin","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; CACNA1B; HTR1B; HTR1D; HTR2B; HTR5A; HTR6; HTR7","mergeTargets":"HTR2A; HTR2B; HTR2C; ADRA1A; ADRA1B; ADRA1D; CACNA1B; HTR1B; HTR1D; HTR5A; HTR6; HTR7","Ntar":12,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Neuronal System; Presynaptic depolarization and calcium channel opening; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K43290182","pert_iname":"Ro-04-6790","canonical_smiles":"CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1","inchi_key":"JELFWSXQTXRMAJ-UHFFFAOYSA-N","target":"HTR6","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"5312145","chembl_id":"CHEMBL433461","molregno":72170,"PubChem_ID":5312145,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Ro-04-6790","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR6","mergeTargets":"HTR6","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K87048468","pert_iname":"RS-102221","canonical_smiles":"COc1cc(OC)c(cc1NS(=O)(=O)c1ccc(cc1)C(F)(F)F)C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O","inchi_key":"HZZZZODVDSHQRG-UHFFFAOYSA-N","target":"HTR2C","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"3693566","chembl_id":"CHEMBL88402","molregno":146358,"PubChem_ID":3693566,"pref_name":"RS-102,221","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RS-102221","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR2B","mergeTargets":"HTR2C; HTR2B","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K90825648","pert_iname":"RS-127445","canonical_smiles":"CC(C)c1cc(nc(N)n1)-c1ccc(F)c2ccccc12","inchi_key":"ZZZQXCUPAJFVBN-UHFFFAOYSA-N","target":"HTR2B","MOA":"Serotonin receptor antagonist","NameAliasMer":"RS-127445","mergeMOA":"Serotonin receptor antagonist","mergeTargets":"HTR2B","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K01868942","pert_iname":"RS-23597-190","canonical_smiles":"COc1cc(N)c(Cl)cc1C(=O)OCCCN1CCCCC1","inchi_key":"RLSGBCUXLRMTPF-UHFFFAOYSA-N","target":"HTR4","MOA":"Serotonin receptor antagonist","NameAliasMer":"RS-23597-190","mergeMOA":"Serotonin receptor antagonist","mergeTargets":"HTR4","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K20742498","pert_iname":"RS-39604","canonical_smiles":"COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1","inchi_key":"BKVIWGRFRKLFIO-UHFFFAOYSA-N","target":"HTR4","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"5145950","chembl_id":"CHEMBL66114","molregno":105405,"PubChem_ID":5145950,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RS-39604","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR4","mergeTargets":"HTR4","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K77677632","pert_iname":"SB-200646","canonical_smiles":"Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc12","inchi_key":"OJZZJTLBYXHUSJ-UHFFFAOYSA-N","target":"HTR2B; HTR2C","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"126769","chembl_id":"CHEMBL85194","molregno":134824,"PubChem_ID":126769,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-200646","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR2B","mergeTargets":"HTR2B; HTR2C","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K27141178","pert_iname":"SB-203186","canonical_smiles":"O=C(OCCN1CCCCC1)c1c[nH]c2ccccc12","inchi_key":"YGKPIROTKVQCCU-UHFFFAOYSA-N","target":"HTR4","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"3272300","chembl_id":"CHEMBL1255781","molregno":704761,"PubChem_ID":3272300,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-203186","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR4","mergeTargets":"HTR4","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K36395411","pert_iname":"SB-206553","canonical_smiles":"Cn1ccc2cc3N(CCc3cc12)C(=O)Nc1cccnc1","inchi_key":"QJQORSLQNXDVGE-UHFFFAOYSA-N","target":"HTR2B; HTR2C","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"5163","chembl_id":"CHEMBL297784","molregno":62720,"PubChem_ID":5163,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-206553","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR2B","mergeTargets":"HTR2B; HTR2C","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K30867024","pert_iname":"SB-216641","canonical_smiles":"COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1OCCN(C)C","inchi_key":"JRNUKVFYILMMLX-UHFFFAOYSA-N","target":"HTR1B; HTR1D","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"3292447","chembl_id":"CHEMBL20963","molregno":26180,"PubChem_ID":3292447,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-216641","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR1B; HTR1D; HTR2B","mergeTargets":"HTR1B; HTR1D; HTR2B","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K14807180","pert_iname":"SB-221284","canonical_smiles":"CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F","inchi_key":"OQZOXHCRSXYSPM-UHFFFAOYSA-N","target":"HTR2B; HTR2C","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"443389","chembl_id":"CHEMBL276140","molregno":14101,"PubChem_ID":443389,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-221284","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR2B","mergeTargets":"HTR2B; HTR2C","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K15424032","pert_iname":"SB-228357","canonical_smiles":"COc1cc2CCN(C(=O)Nc3cc(F)cc(c3)-c3cccnc3)c2cc1C(F)(F)F","inchi_key":"RRJLJKRFFRZRAF-UHFFFAOYSA-N","target":"HTR2C","MOA":"Serotonin receptor antagonist","NameAliasMer":"SB-228357","mergeMOA":"Serotonin receptor antagonist","mergeTargets":"HTR2C","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K80639402","pert_iname":"SB-258585","canonical_smiles":"COc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1N1CCN(C)CC1","inchi_key":"BDHMSYNBSBZCAF-UHFFFAOYSA-N","target":"HTR6","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"3248571","chembl_id":"CHEMBL60264","molregno":98828,"PubChem_ID":3248571,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-258585","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR6","mergeTargets":"HTR6","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K24201553","pert_iname":"SB-269970","canonical_smiles":"CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1","inchi_key":"HWKROQUZSKPIKQ-MRXNPFEDSA-N","target":"HTR7","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"11957684","chembl_id":"CHEMBL1256844","molregno":705837,"PubChem_ID":11957684,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SB-269970","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR7","mergeTargets":"HTR7","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; RHOBTB3 ATPase cycle; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-K82467063","pert_iname":"SB-271046","canonical_smiles":"COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1","inchi_key":"LOCQRDBFWSXQQI-UHFFFAOYSA-N","target":"HTR6","MOA":"Serotonin receptor antagonist","NameAliasMer":"SB-271046","mergeMOA":"Serotonin receptor antagonist","mergeTargets":"HTR6","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K70464547","pert_iname":"sertraline","canonical_smiles":"CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12","inchi_key":"VGKDLMBJGBXTGI-YVEFUNNKSA-N","target":"SLC6A4","MOA":"Serotonin receptor antagonist","is_touchstone":0,"pubchem_cid":"6093397","NameAliasMer":"sertraline","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"CYP2C9; PGRMC1; SIGMAR1; SLC6A3; SLC6A4","mergeTargets":"SLC6A4; CYP2C9; PGRMC1; SIGMAR1; SLC6A3","Ntar":5,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Fatty acid metabolism; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of lipids; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neutrophil degranulation; Phase I - Functionalization of compounds; Potential therapeutics for SARS; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K82036761","pert_iname":"sertraline","canonical_smiles":"CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12","inchi_key":"VGKDLMBJGBXTGI-SJCJKPOMSA-N","target":"SLC6A4","MOA":"Serotonin receptor antagonist","is_touchstone":0,"pubchem_cid":"6093397","NameAliasMer":"sertraline","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"CYP2C9; PGRMC1; SIGMAR1; SLC6A3; SLC6A4","mergeTargets":"SLC6A4; CYP2C9; PGRMC1; SIGMAR1; SLC6A3","Ntar":5,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Fatty acid metabolism; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of lipids; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neutrophil degranulation; Phase I - Functionalization of compounds; Potential therapeutics for SARS; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K57174586","pert_iname":"sertraline","canonical_smiles":"CN[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc12","inchi_key":"VGKDLMBJGBXTGI-PXAZEXFGSA-N","target":"SLC6A4","MOA":"Serotonin receptor antagonist","is_touchstone":0,"pubchem_cid":"6093397","NameAliasMer":"sertraline","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"CYP2C9; PGRMC1; SIGMAR1; SLC6A3; SLC6A4","mergeTargets":"SLC6A4; CYP2C9; PGRMC1; SIGMAR1; SLC6A3","Ntar":5,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Fatty acid metabolism; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of lipids; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neutrophil degranulation; Phase I - Functionalization of compounds; Potential therapeutics for SARS; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-A72483914","pert_iname":"spiroxatrine","canonical_smiles":"O=C1NCN(c2ccccc2)C11CCN(CC2COc3ccccc3O2)CC1","inchi_key":"JVGBTTIJPBFLTE-UHFFFAOYSA-N","target":"HTR1A","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"5268","chembl_id":"CHEMBL300555","molregno":93015,"PubChem_ID":5268,"pref_name":"SPIROXATRINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"spiroxatrine","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; HTR2B","mergeTargets":"HTR1A; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; HTR2B","Ntar":7,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K50866992","pert_iname":"tropisetron","canonical_smiles":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c3c[nH]c4ccccc34","inchi_key":"ZNRGQMMCGHDTEI-ITGUQSILSA-N","target":"HTR3A","MOA":"Serotonin receptor antagonist","is_touchstone":0,"pubchem_cid":"656665","NameAliasMer":"tropisetron","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"GLRA1; GLRA2; GLRB; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; SSTR1","mergeTargets":"HTR3A; GLRA1; GLRA2; GLRB; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; SSTR1","Ntar":10,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Peptide ligand-binding receptors; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A79226577","pert_iname":"tropisetron","canonical_smiles":"CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)C1C=Nc2ccccc12","inchi_key":"RIJFNUHYNBVLOZ-DOOHLRMFSA-N","target":"HTR3A","MOA":"Serotonin receptor antagonist","is_touchstone":0,"pubchem_cid":"656665","NameAliasMer":"tropisetron","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"GLRA1; GLRA2; GLRB; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; SSTR1","mergeTargets":"HTR3A; GLRA1; GLRA2; GLRB; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; SSTR1","Ntar":10,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Peptide ligand-binding receptors; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A83859836","pert_iname":"tropisetron","canonical_smiles":"CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4ccccc34","inchi_key":"ZNRGQMMCGHDTEI-UHFFFAOYSA-N","target":"HTR3A","MOA":"Serotonin receptor antagonist","is_touchstone":0,"pubchem_cid":"656665","NameAliasMer":"tropisetron","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"GLRA1; GLRA2; GLRB; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; SSTR1","mergeTargets":"HTR3A; GLRA1; GLRA2; GLRB; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; SSTR1","Ntar":10,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Peptide ligand-binding receptors; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K69812556","pert_iname":"WAY-100635","canonical_smiles":"COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1","inchi_key":"SBPRIAGPYFYCRT-UHFFFAOYSA-N","target":"HTR1A","MOA":"Serotonin receptor antagonist","is_touchstone":0,"pubchem_cid":"11957721","chembl_id":"CHEMBL1256924","molregno":705918,"PubChem_ID":11957721,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"WAY-100635","mergeMOA":"Serotonin receptor antagonist","mergeTargets":"HTR1A","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A65615053","pert_iname":"zacopride","canonical_smiles":"COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2","inchi_key":"FEROPKNOYKURCJ-UHFFFAOYSA-N","target":"HTR3A; HTR4","MOA":"Serotonin receptor antagonist","is_touchstone":1,"pubchem_cid":"108182","chembl_id":"CHEMBL18041","molregno":20443,"PubChem_ID":108182,"pref_name":"ZACOPRIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1986,"usan_stem":"-pride","usan_stem_definition":"sulpride derivatives","indication_class":"Stimulant (peristaltic); Anti-Emetic","withdrawn_flag":0,"NameAliasMer":"zacopride","MOAclue":"Serotonin receptor antagonist","mergeMOA":"Serotonin receptor antagonist","t_gn_sym":"HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; HTR5A","mergeTargets":"HTR3A; HTR4; HTR3B; HTR3C; HTR3D; HTR3E; HTR5A","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Serotonin receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K08438429","pert_iname":"BRD-K08438429","canonical_smiles":"Clc1ccc(CN(CCCNC(=S)NCCCc2c[nH]cn2)c3ccc(Br)cn3)cc1Cl","inchi_key":"UREJDUPKGMFJRU-UHFFFAOYSA-N","target":"GBA; SSTR4","MOA":"Somatostatin receptor agonist","is_touchstone":0,"pubchem_cid":"9893924","chembl_id":"CHEMBL103769","molregno":166701,"PubChem_ID":9893924,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K08438429","mergeMOA":"Somatostatin receptor agonist","mergeTargets":"GBA; SSTR4","Ntar":2,"isLAD":false,"Target_pathway":"Association of TriC/CCT with target proteins during biosynthesis; Chaperonin-mediated protein folding; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycosphingolipid metabolism; Metabolism; Metabolism of lipids; Metabolism of proteins; Peptide ligand-binding receptors; Protein folding; Signal Transduction; Signaling by GPCR; Sphingolipid metabolism"}
{"pert_id":"BRD-A35511923","pert_iname":"L-803087","canonical_smiles":"COC(=O)C(CCCNC(=N)N)NC(=O)CCCc1c([nH]c2c(F)cc(F)cc12)c3ccccc3","inchi_key":"OPNMQSFIGUSHDH-UHFFFAOYSA-N","target":"SSTR4","MOA":"Somatostatin receptor agonist","is_touchstone":1,"pubchem_cid":"9805390","NameAliasMer":"L-803087","MOAclue":"Somatostatin receptor agonist","mergeMOA":"Somatostatin receptor agonist","t_gn_sym":"SSTR4","mergeTargets":"SSTR4","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K59715032","pert_iname":"pasireotide","canonical_smiles":"NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCCN)c1ccccc1","inchi_key":"VMZMNAABQBOLAK-DBILLSOUSA-N","target":"SSTR1; SSTR2; SSTR3; SSTR5","MOA":"Somatostatin receptor agonist","NameAliasMer":"pasireotide","mergeMOA":"Somatostatin receptor agonist","t_gn_sym":"SSTR1; SSTR2; SSTR3; SSTR5","mergeTargets":"SSTR1; SSTR2; SSTR3; SSTR5","Ntar":4,"isLAD":false,"Target_pathway":"BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cilium Assembly; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Organelle biogenesis and maintenance; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K14681867","pert_iname":"somatostatin","canonical_smiles":"C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N","inchi_key":"NHXLMOGPVYXJNR-ATOGVRKGSA-N","target":"SSTR1; SSTR2; SSTR3; SSTR4; SSTR5","MOA":"Somatostatin receptor agonist","is_touchstone":1,"pubchem_cid":"16129706","NameAliasMer":"somatostatin","MOAclue":"Somatostatin receptor agonist","mergeMOA":"Somatostatin receptor agonist","t_gn_sym":"GH1; GHR; OPRD1; OPRM1; SSTR1; SSTR2; SSTR3; SSTR4; SSTR5","mergeTargets":"SSTR1; SSTR2; SSTR3; SSTR4; SSTR5; GH1; GHR; OPRD1; OPRM1","Ntar":9,"isLAD":false,"Target_pathway":"BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cilium Assembly; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Metabolism of proteins; Opioid Signalling; Organelle biogenesis and maintenance; Peptide hormone metabolism; Peptide ligand-binding receptors; Prolactin receptor signaling; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Synthesis, secretion, and deacylation of Ghrelin; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K79042054","pert_iname":"octreotide","target":"SSTR2; SSTR5","MOA":"Somatostatin receptor agonist","NameAliasMer":"octreotide","mergeMOA":"Somatostatin receptor agonist","t_gn_sym":"SSTR1; SSTR2; SSTR3; SSTR4; SSTR5","mergeTargets":"SSTR2; SSTR5; SSTR1; SSTR3; SSTR4","Ntar":5,"isLAD":false,"Target_pathway":"BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cilium Assembly; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Organelle biogenesis and maintenance; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K61567297","pert_iname":"resatorvid","canonical_smiles":"CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl","inchi_key":"LEEIJTHMHDMWLJ-CQSZACIVSA-N","target":"TLR4","MOA":"Toll-like receptor antagonist","NameAliasMer":"resatorvid","mergeMOA":"Toll-like receptor antagonist","t_gn_sym":"CSF2RB; IL2RG; TLR4","mergeTargets":"TLR4; CSF2RB; IL2RG","Ntar":3,"isLAD":false,"Target_pathway":"Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Adaptive Immune System; Antigen processing-Cross presentation; Apoptosis; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cellular responses to stimuli; Cellular responses to stress; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; Defective CSF2RA causes SMDP4; Defective CSF2RB causes SMDP5; Disease; Diseases associated with surfactant metabolism; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of metabolism; ER-Phagosome pathway; Heme signaling; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRAK4 deficiency (TLR2/4); Immune System; Innate Immune System; Interleukin receptor SHC signaling; Interleukin-15 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-21 signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-7 signaling; Interleukin-9 signaling; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism of proteins; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Programmed Cell Death; RAF/MAP kinase cascade; Regulation of TLR by endogenous ligand; STAT3 nuclear events downstream of ALK signaling; Signal Transduction; Signaling by ALK; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Surfactant metabolism; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-K95292280","pert_iname":"SB-657510","canonical_smiles":"COc1cc(Br)c(cc1OC)S(=O)(=O)Nc1ccc(Cl)c(O[C@@H]2CCN(C)C2)c1","inchi_key":"KQCZCINJGIRLCD-CYBMUJFWSA-N","target":"UTS2R","MOA":"Urotensin receptor antagonist","NameAliasMer":"SB-657510","mergeMOA":"Urotensin receptor antagonist","mergeTargets":"UTS2R","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A80567352","pert_iname":"aceclidine","canonical_smiles":"CC(=O)OC1CN2CC[C@H]1CC2","inchi_key":"WRJPSSPFHGNBMG-UHFFFAOYSA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","MOA":"Acetylcholine receptor agonist","is_touchstone":0,"pubchem_cid":"1979","chembl_id":"CHEMBL20835","molregno":26732,"PubChem_ID":1979,"DrugBank_ID":"DB13262","pref_name":"ACECLIDINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1967,"usan_stem":"-clidine","usan_stem_definition":"muscarinic receptor agonists","indication_class":"Cholinergic","withdrawn_flag":0,"NameAliasMer":"aceclidine","mergeMOA":"Acetylcholine receptor agonist","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-A32673558","pert_iname":"aceclidine","canonical_smiles":"CC(=O)OC1CN2CCC1CC2","inchi_key":"WRJPSSPFHGNBMG-UHFFFAOYSA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","MOA":"Acetylcholine receptor agonist","is_touchstone":0,"pubchem_cid":"1979","chembl_id":"CHEMBL20835","molregno":26732,"PubChem_ID":1979,"DrugBank_ID":"DB13262","pref_name":"ACECLIDINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1967,"usan_stem":"-clidine","usan_stem_definition":"muscarinic receptor agonists","indication_class":"Cholinergic","withdrawn_flag":0,"NameAliasMer":"aceclidine","mergeMOA":"Acetylcholine receptor agonist","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-A99833829","pert_iname":"bethanechol","canonical_smiles":"CC(C[N+](C)(C)C)OC(N)=O","inchi_key":"NZUPCNDJBJXXRF-UHFFFAOYSA-O","target":"CHRM2","MOA":"Acetylcholine receptor agonist","is_touchstone":1,"pubchem_cid":"11548","NameAliasMer":"bethanechol","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","t_gn_sym":"CHRM1; CHRM4","mergeTargets":"CHRM2; CHRM1; CHRM4","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-K47448802","pert_iname":"BRD-K47448802","canonical_smiles":"CCOC(=O)N1CCC(CC1)NCCNC(=O)c2ccccc2","inchi_key":"VNRSRVXFGIQMBW-UHFFFAOYSA-N","target":"CHRM1","MOA":"Acetylcholine receptor agonist","is_touchstone":0,"pubchem_cid":"650899","chembl_id":"CHEMBL1609153","molregno":1033037,"PubChem_ID":650899,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K47448802","mergeMOA":"Acetylcholine receptor agonist","mergeTargets":"CHRM1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-M98279124","pert_iname":"cevimeline","canonical_smiles":"C[C@H]1O[C@]2(CS1)CN1CCC2CC1.C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1","inchi_key":"YMMKDPCCYMGDHD-JWGPUQBJSA-N","target":"CHRM1; CHRM3","MOA":"Acetylcholine receptor agonist","NameAliasMer":"cevimeline","mergeMOA":"Acetylcholine receptor agonist","mergeTargets":"CHRM1; CHRM3","Ntar":2,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K74186897","pert_iname":"cytisine","canonical_smiles":"O=c1cccc2[C@H]3CNC[C@H](C3)Cn12","inchi_key":"ANJTVLIZGCUXLD-DTWKUNHWSA-N","target":"CHRNA2; CHRNA3; CHRNA4; CHRNA7; CHRNB2","MOA":"Acetylcholine receptor agonist","NameAliasMer":"cytisine","mergeMOA":"Acetylcholine receptor agonist","t_gn_sym":"CHRNA1; CHRNA3; CHRNA4; CHRNA5; CHRNA6; CHRNA7; CHRNB2; CHRNB3; CHRNB4; CHRND; CHRNE; STXBP5","mergeTargets":"CHRNA2; CHRNA3; CHRNA4; CHRNA7; CHRNB2; CHRNA1; CHRNA5; CHRNA6; CHRNB3; CHRNB4; CHRND; CHRNE; STXBP5","Ntar":13,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Immune System; Innate Immune System; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A55579717","pert_iname":"cytisine","canonical_smiles":"O=c1cccc2C3CNC[C@@H](C3)Cn12","inchi_key":"ANJTVLIZGCUXLD-VEDVMXKPSA-N","target":"CHRNA2; CHRNA3; CHRNA4; CHRNA7; CHRNB2","MOA":"Acetylcholine receptor agonist","NameAliasMer":"cytisine","mergeMOA":"Acetylcholine receptor agonist","t_gn_sym":"CHRNA1; CHRNA3; CHRNA4; CHRNA5; CHRNA6; CHRNA7; CHRNB2; CHRNB3; CHRNB4; CHRND; CHRNE; STXBP5","mergeTargets":"CHRNA2; CHRNA3; CHRNA4; CHRNA7; CHRNB2; CHRNA1; CHRNA5; CHRNA6; CHRNB3; CHRNB4; CHRND; CHRNE; STXBP5","Ntar":13,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Immune System; Innate Immune System; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K49783248","pert_iname":"decamethonium","canonical_smiles":"C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C","inchi_key":"MTCUAOILFDZKCO-UHFFFAOYSA-N","target":"CHRNA2","MOA":"Acetylcholine receptor agonist","NameAliasMer":"decamethonium","mergeMOA":"Acetylcholine receptor agonist","t_gn_sym":"ACHE; CHRNA2; CHRNA4; CHRNB2","mergeTargets":"CHRNA2; ACHE; CHRNA4; CHRNB2","Ntar":4,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Glycerophospholipid biosynthesis; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Peptide hormone metabolism; Phospholipid metabolism; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K10042277","pert_iname":"desmethylclozapine","canonical_smiles":"Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCNCC1","inchi_key":"JNNOSTQEZICQQP-UHFFFAOYSA-N","target":"CHRM1; DRD2; DRD3; HTR2A; HTR2C","MOA":"Acetylcholine receptor agonist","is_touchstone":1,"pubchem_cid":"2820","NameAliasMer":"desmethylclozapine","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","t_gn_sym":"CHRM1; DRD3","mergeTargets":"CHRM1; DRD2; DRD3; HTR2A; HTR2C","Ntar":5,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K01663662","pert_iname":"diphenidol","canonical_smiles":"OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1","inchi_key":"OGAKLTJNUQRZJU-UHFFFAOYSA-N","target":"CHRM1; CHRM3; CHRM4","MOA":"Acetylcholine receptor agonist","is_touchstone":1,"pubchem_cid":"3055","chembl_id":"CHEMBL936","molregno":86466,"PubChem_ID":3055,"DrugBank_ID":"DB01231","pref_name":"DIPHENIDOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1967,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":0,"indication_class":"Anti-Emetic","withdrawn_flag":0,"NameAliasMer":"diphenidol","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","t_gn_sym":"CHRM1; CHRM4","mergeTargets":"CHRM1; CHRM3; CHRM4","Ntar":3,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K71603915","pert_iname":"EVP-6124","canonical_smiles":"Clc1cccc2cc(sc12)C(=O)N[C@H]1CN2CCC1CC2","inchi_key":"SSRDSYXGYPJKRR-ZDUSSCGKSA-N","target":"CHRNA7","MOA":"Acetylcholine receptor agonist","NameAliasMer":"EVP-6124","mergeMOA":"Acetylcholine receptor agonist","mergeTargets":"CHRNA7","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K05395900","pert_iname":"nicotine","canonical_smiles":"CN1CCC[C@H]1c1cccnc1","inchi_key":"SNICXCGAKADSCV-JTQLQIEISA-N","target":"CHRNA4; CHRNB2; CHRNA9; CHRNA10","MOA":"Acetylcholine receptor agonist","is_touchstone":1,"pubchem_cid":"89594","chembl_id":"CHEMBL3","molregno":115,"PubChem_ID":89594,"DrugBank_ID":"DB00184","pref_name":"NICOTINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1984,"oral":1,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1985,"availability_type":2,"indication_class":"Smoking Cessation Adjunct","withdrawn_flag":0,"mechanism_of_action":"Neuronal acetylcholine receptor; alpha4/beta2 agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"nicotine","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist; Neuronal acetylcholine receptor; alpha4/beta2 agonist","t_gn_sym":"AOX1; CHAT; CHRNA1; CHRNA10; CHRNA2; CHRNA3; CHRNA4; CHRNA5; CHRNA6; CHRNA7; CHRNA9; CHRNB2; CHRNB3; CHRNB4; CHRND; CHRNE; CYP19A1; CYP2A6; CYP2B6; CYP2E1; CYP2U1; FMO1; FMO2; FMO3; FMO4; FMO5; FMO6P; FOS; INMT; PNMT; TBXAS1; TH; TRPA1; UGT1A4; UGT2B10; UGT2B11","mergeTargets":"CHRNA4; CHRNB2; CHRNA9; CHRNA10; AOX1; CHAT; CHRNA1; CHRNA2; CHRNA3; CHRNA5; CHRNA6; CHRNA7; CHRNB3; CHRNB4; CHRND; CHRNE; CYP19A1; CYP2A6; CYP2B6; CYP2E1; CYP2U1; FMO1; FMO2; FMO3; FMO4; FMO5; FMO6P; FOS; INMT; PNMT; TBXAS1; TH; TRPA1; UGT1A4; UGT2B10; UGT2B11","Ntar":36,"isLAD":true,"Target_pathway":"Acetylcholine Neurotransmitter Release Cycle; Acetylcholine binding and downstream events; Acetylcholine inhibits contraction of outer hair cells; Activation of the AP-1 family of transcription factors; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Catecholamine biosynthesis; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective CYP19A1 causes AEXS; Defective CYP2U1 causes SPG56; Defective FMO3 causes TMAU; Defective TBXAS1 causes GHDD; Defective UGT1A4 causes hyperbilirubinemia; Disease; Diseases of metabolism; ESR-mediated signaling; Eicosanoids; Endogenous sterols; Estrogen biosynthesis; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; FMO oxidises nucleophiles; Fatty acid metabolism; Fatty acids; Fc epsilon receptor (FCERI) signaling; Gene expression (Transcription); Generic Transcription Pathway; Glucuronidation; Glycerophospholipid biosynthesis; Heme degradation; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Immune System; Innate Immune System; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Ion channel transport; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of porphyrins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Methylation of MeSeH for excretion; Miscellaneous substrates; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-stimulated transcription; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Oxidative Stress Induced Senescence; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Phospholipid metabolism; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; RNA Polymerase II Transcription; Selenoamino acid metabolism; Senescence-Associated Secretory Phenotype (SASP); Sensory Perception; Sensory processing of sound; Sensory processing of sound by outer hair cells of the cochlea; Signal Transduction; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Stimuli-sensing channels; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of PC; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; TRP channels; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transmission across Chemical Synapses; Transport of small molecules; Vitamins B6 activation to pyridoxal phosphate; Xenobiotics"}
{"pert_id":"BRD-K85090592","pert_iname":"pilocarpine","canonical_smiles":"CC[C@H]1[C@@H](Cc2cncn2C)COC1=O","inchi_key":"QCHFTSOMWOSFHM-WPRPVWTQSA-N","target":"CHRM1; CHRM2; CHRM3","MOA":"Acetylcholine receptor agonist","is_touchstone":1,"pubchem_cid":"5909","NameAliasMer":"pilocarpine","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","t_gn_sym":"AQP5; BDNF; CHRM1; CHRM4; CHRM5; CYP2A6; CYP2E1","mergeTargets":"CHRM1; CHRM2; CHRM3; AQP5; BDNF; CHRM4; CHRM5; CYP2A6; CYP2E1","Ntar":9,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Amine ligand-binding receptors; Aquaporin-mediated transport; BDNF activates NTRK2 (TRKB) signaling; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Disease; Disorders of Developmental Biology; Disorders of Nervous System Development; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Integration of energy metabolism; Loss of MECP2 binding ability to 5mC-DNA; Loss of function of MECP2 in Rett syndrome; MECP2 regulates transcription of neuronal ligands; Membrane Trafficking; Metabolism; Metabolism of lipids; Muscarinic acetylcholine receptors; NTRK2 activates RAC1; Passive transport by Aquaporins; Pervasive developmental disorders; Phase I - Functionalization of compounds; RNA Polymerase II Transcription; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2; Transport of small molecules; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K71731651","pert_iname":"PNU-120596","canonical_smiles":"COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl","inchi_key":"CEIIEALEIHQDBX-UHFFFAOYSA-N","target":"CHRNA7","MOA":"Acetylcholine receptor agonist","is_touchstone":1,"pubchem_cid":"311434","chembl_id":"CHEMBL257591","molregno":427125,"PubChem_ID":311434,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PNU-120596","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","t_gn_sym":"CHRNA7","mergeTargets":"CHRNA7","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K19309090","pert_iname":"SR-95639A","canonical_smiles":"C(CN1CCOCC1)Nc1cc2CCCc3ccccc3-c2nn1","inchi_key":"RUTYAHFAKWVMNH-UHFFFAOYSA-N","target":"CHRM1","MOA":"Acetylcholine receptor agonist","is_touchstone":1,"pubchem_cid":"195165","chembl_id":"CHEMBL168972","molregno":280706,"PubChem_ID":195165,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SR-95639A","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","t_gn_sym":"CHRM1","mergeTargets":"CHRM1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A14574269","pert_iname":"UB-165","canonical_smiles":"Clc1ccc(cn1)C1=CCCC2CCC1N2","inchi_key":"TVSNVPGPFGAKPT-UHFFFAOYSA-N","target":"CHRNA3; CHRNA4; CHRNB2","MOA":"Acetylcholine receptor agonist","is_touchstone":1,"pubchem_cid":"4694339","chembl_id":"CHEMBL63102","molregno":98684,"PubChem_ID":4694339,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"UB-165","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","t_gn_sym":"CHRNA3; CHRNA4; CHRNB2","mergeTargets":"CHRNA3; CHRNA4; CHRNB2","Ntar":3,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K18855837","pert_iname":"varenicline","canonical_smiles":"C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21","inchi_key":"JQSHBVHOMNKWFT-DTORHVGOSA-N","target":"CHRNA4","MOA":"Acetylcholine receptor agonist","is_touchstone":1,"pubchem_cid":"5310966","chembl_id":"CHEMBL1076903","molregno":614499,"PubChem_ID":5310966,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"varenicline","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","t_gn_sym":"CHRNA3; CHRNA4; CHRNA6; CHRNA7; CHRNB2","mergeTargets":"CHRNA4; CHRNA3; CHRNA6; CHRNA7; CHRNB2","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A86216746","pert_iname":"varenicline","canonical_smiles":"C1C2CNCC1c1cc3nccnc3cc21","inchi_key":"JQSHBVHOMNKWFT-UHFFFAOYSA-N","target":"CHRNA4","MOA":"Acetylcholine receptor agonist","is_touchstone":1,"pubchem_cid":"5310966","chembl_id":"CHEMBL1076903","molregno":614499,"PubChem_ID":5310966,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"varenicline","MOAclue":"Acetylcholine receptor agonist","mergeMOA":"Acetylcholine receptor agonist","t_gn_sym":"CHRNA3; CHRNA4; CHRNA6; CHRNA7; CHRNB2","mergeTargets":"CHRNA4; CHRNA3; CHRNA6; CHRNA7; CHRNB2","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K51471001","pert_iname":"demecarium","canonical_smiles":"CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C","inchi_key":"RWZVPVOZTJJMNU-UHFFFAOYSA-N","target":"ACHE","MOA":"Acetylcholinesterase inhibitor","is_touchstone":0,"pubchem_cid":"25163033","NameAliasMer":"demecarium","mergeMOA":"Acetylcholinesterase inhibitor","t_gn_sym":"ACHE; BCHE","mergeTargets":"ACHE; BCHE","Ntar":2,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K60567437","pert_iname":"dimpylate","canonical_smiles":"CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C","inchi_key":"FHIVAFMUCKRCQO-UHFFFAOYSA-N","target":"ACHE","MOA":"Acetylcholinesterase inhibitor","NameAliasMer":"dimpylate","mergeMOA":"Acetylcholinesterase inhibitor","mergeTargets":"ACHE","Ntar":1,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A49160188","pert_iname":"donepezil","canonical_smiles":"COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC","inchi_key":"ADEBPBSSDYVVLD-UHFFFAOYSA-N","target":"ACHE","MOA":"Acetylcholinesterase inhibitor","is_touchstone":1,"pubchem_cid":"3152","chembl_id":"CHEMBL502","molregno":9372,"PubChem_ID":3152,"DrugBank_ID":"DB00843","pref_name":"DONEPEZIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"usan_stem":"-pezil","usan_stem_definition":"acetylcholinesterase inhibitors used in the treatment of Alzheimer's disease","indication_class":"Dementia Symptoms Treatment Adjunct; Inhibitor (acetylcholinesterase); Cognition Adjuvant; Alzheimer's Disease Treatment (adjunct)","withdrawn_flag":0,"NameAliasMer":"donepezil","MOAclue":"Acetylcholinesterase inhibitor","mergeMOA":"Acetylcholinesterase inhibitor","t_gn_sym":"ACHE","mergeTargets":"ACHE","Ntar":1,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K81128206","pert_iname":"edrophonium","canonical_smiles":"CC[N+](C)(C)c1cccc(O)c1","inchi_key":"VWLHWLSRQJQWRG-UHFFFAOYSA-O","target":"ACHE","MOA":"Acetylcholinesterase inhibitor","is_touchstone":1,"pubchem_cid":"8307","NameAliasMer":"edrophonium","MOAclue":"Acetylcholinesterase inhibitor","mergeMOA":"Acetylcholinesterase inhibitor","t_gn_sym":"ACHE; BCHE","mergeTargets":"ACHE; BCHE","Ntar":2,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K08556791","pert_iname":"ethoprop","canonical_smiles":"CCCSP(=O)(OCC)SCCC","inchi_key":"VJYFKVYYMZPMAB-UHFFFAOYSA-N","target":"ACHE","MOA":"Acetylcholinesterase inhibitor","is_touchstone":1,"pubchem_cid":"3289","chembl_id":"CHEMBL1894994","molregno":1235565,"PubChem_ID":3289,"pref_name":"ETHOPROPHOS","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ethoprop","MOAclue":"Acetylcholinesterase inhibitor","mergeMOA":"Acetylcholinesterase inhibitor","t_gn_sym":"ACHE","mergeTargets":"ACHE","Ntar":1,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K49481516","pert_iname":"galantamine","canonical_smiles":"COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24","inchi_key":"ASUTZQLVASHGKV-JDFRZJQESA-N","target":"ACHE; BCHE","MOA":"Acetylcholinesterase inhibitor","is_touchstone":0,"pubchem_cid":"9651","chembl_id":"CHEMBL659","molregno":27639,"PubChem_ID":9651,"DrugBank_ID":"DB00674","pref_name":"GALANTAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2001,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":2000,"availability_type":1,"withdrawn_flag":0,"NameAliasMer":"galantamine","MOAclue":"Acetylcholinesterase inhibitor","mergeMOA":"Acetylcholinesterase inhibitor","t_gn_sym":"ACHE; BCHE; CHRNA1; CHRNA10; CHRNA2; CHRNA3; CHRNA4; CHRNA5; CHRNA6; CHRNA7; CHRNA9; CHRNB1; CHRNB2; CHRNB3; CHRNB4; CHRND; CHRNE; CHRNG","mergeTargets":"ACHE; BCHE; CHRNA1; CHRNA10; CHRNA2; CHRNA3; CHRNA4; CHRNA5; CHRNA6; CHRNA7; CHRNA9; CHRNB1; CHRNB2; CHRNB3; CHRNB4; CHRND; CHRNE; CHRNG","Ntar":18,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine inhibits contraction of outer hair cells; Glycerophospholipid biosynthesis; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Immune System; Innate Immune System; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Peptide hormone metabolism; Phospholipid metabolism; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by outer hair cells of the cochlea; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A49148672","pert_iname":"galantamine","canonical_smiles":"COc1ccc2CN(C)CCC34C=CC(O)CC4Oc1c23","inchi_key":"ASUTZQLVASHGKV-UHFFFAOYSA-N","target":"ACHE; BCHE","MOA":"Acetylcholinesterase inhibitor","is_touchstone":0,"pubchem_cid":"9651","chembl_id":"CHEMBL659","molregno":27639,"PubChem_ID":9651,"DrugBank_ID":"DB00674","pref_name":"GALANTAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2001,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":2000,"availability_type":1,"withdrawn_flag":0,"NameAliasMer":"galantamine","MOAclue":"Acetylcholinesterase inhibitor","mergeMOA":"Acetylcholinesterase inhibitor","t_gn_sym":"ACHE; BCHE; CHRNA1; CHRNA10; CHRNA2; CHRNA3; CHRNA4; CHRNA5; CHRNA6; CHRNA7; CHRNA9; CHRNB1; CHRNB2; CHRNB3; CHRNB4; CHRND; CHRNE; CHRNG","mergeTargets":"ACHE; BCHE; CHRNA1; CHRNA10; CHRNA2; CHRNA3; CHRNA4; CHRNA5; CHRNA6; CHRNA7; CHRNA9; CHRNB1; CHRNB2; CHRNB3; CHRNB4; CHRND; CHRNE; CHRNG","Ntar":18,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine inhibits contraction of outer hair cells; Glycerophospholipid biosynthesis; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Immune System; Innate Immune System; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Peptide hormone metabolism; Phospholipid metabolism; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by outer hair cells of the cochlea; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K07996107","pert_iname":"harpagoside","canonical_smiles":"C[C@@]1(C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)OC(=O)/C=C/c4ccccc4","inchi_key":"KVRQGMOSZKPBNS-FMHLWDFHSA-N","target":"NOS2; PTGS2","MOA":"Acetylcholinesterase inhibitor","is_touchstone":1,"pubchem_cid":"5281542","chembl_id":"CHEMBL516702","molregno":465326,"PubChem_ID":5281542,"pref_name":"HARPAGOSIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"harpagoside","MOAclue":"Acetylcholinesterase inhibitor","mergeMOA":"Acetylcholinesterase inhibitor","t_gn_sym":"ACHE","mergeTargets":"NOS2; PTGS2; ACHE","Ntar":3,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Disease; Fatty acid metabolism; Glycerophospholipid biosynthesis; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neuronal System; Neurotransmitter clearance; Nicotinamide salvaging; Nicotinate metabolism; Nitric oxide stimulates guanylate cyclase; Peptide hormone metabolism; Peroxisomal protein import; Phospholipid metabolism; Platelet homeostasis; Protein localization; ROS and RNS production in phagocytes; Response of Mtb to phagocytosis; Signaling by Interleukins; Suppression of phagosomal maturation; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of PC; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K66896231","pert_iname":"ipidacrine","canonical_smiles":"Nc1c2CCCc2nc2CCCCc12","inchi_key":"YLUSMKAJIQOXPV-UHFFFAOYSA-N","target":"ACHE","MOA":"Acetylcholinesterase inhibitor","is_touchstone":1,"pubchem_cid":"604519","chembl_id":"CHEMBL130880","molregno":219546,"PubChem_ID":604519,"DrugBank_ID":"DB13668","pref_name":"IPIDACRINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-crine","usan_stem_definition":"acridine derivatives","withdrawn_flag":0,"NameAliasMer":"ipidacrine","mergeMOA":"Acetylcholinesterase inhibitor","mergeTargets":"ACHE","Ntar":1,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A22101059","pert_iname":"metrifonate","canonical_smiles":"COP(=O)(OC)C(O)C(Cl)(Cl)Cl","inchi_key":"NFACJZMKEDPNKN-UHFFFAOYSA-N","target":"ACHE","MOA":"Acetylcholinesterase inhibitor","is_touchstone":0,"pubchem_cid":"5853","chembl_id":"CHEMBL167150","molregno":277372,"PubChem_ID":5853,"DrugBank_ID":"DB11473","pref_name":"TRICHLORFON","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1995,"availability_type":-1,"indication_class":"Anthelmintic (veterinary)","withdrawn_flag":0,"NameAliasMer":"metrifonate","mergeMOA":"Acetylcholinesterase inhibitor","mergeTargets":"ACHE","Ntar":1,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K18922609","pert_iname":"neostigmine","canonical_smiles":"CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C","inchi_key":"ALWKGYPQUAPLQC-UHFFFAOYSA-N","target":"ACHE","MOA":"Acetylcholinesterase inhibitor","is_touchstone":0,"pubchem_cid":"8246","chembl_id":"CHEMBL54126","molregno":79557,"PubChem_ID":8246,"pref_name":"NEOSTIGMINE BROMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-stigmine","usan_stem_definition":"cholinesterase inhibitors (physostigmine type)","indication_class":"Cholinergic","withdrawn_flag":0,"NameAliasMer":"neostigmine","mergeMOA":"Acetylcholinesterase inhibitor","t_gn_sym":"ACHE","mergeTargets":"ACHE","Ntar":1,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K84281997","pert_iname":"pralidoxime","canonical_smiles":"C[n+]1ccccc1C=NO","inchi_key":"JBKPUQTUERUYQE-UHFFFAOYSA-O","target":"ACHE","MOA":"Acetylcholinesterase inhibitor","is_touchstone":0,"pubchem_cid":"5464070","NameAliasMer":"pralidoxime","mergeMOA":"Acetylcholinesterase inhibitor","t_gn_sym":"ACHE; BCHE","mergeTargets":"ACHE; BCHE","Ntar":2,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K61327230","pert_iname":"pralidoxime","canonical_smiles":"C[n+]1ccccc1C=NO","inchi_key":"JBKPUQTUERUYQE-UHFFFAOYSA-O","target":"ACHE","MOA":"Acetylcholinesterase inhibitor","is_touchstone":0,"pubchem_cid":"5464070","NameAliasMer":"pralidoxime","mergeMOA":"Acetylcholinesterase inhibitor","t_gn_sym":"ACHE; BCHE","mergeTargets":"ACHE; BCHE","Ntar":2,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K10706131","pert_iname":"rivastigmine","canonical_smiles":"CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C","inchi_key":"XSVMFMHYUFZWBK-NSHDSACASA-N","target":"ACHE; BCHE","MOA":"Acetylcholinesterase inhibitor","is_touchstone":0,"pubchem_cid":"77991","chembl_id":"CHEMBL636","molregno":27251,"PubChem_ID":77991,"DrugBank_ID":"DB00989","pref_name":"RIVASTIGMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2000,"oral":1,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"usan_stem":"-stigmine","usan_stem_definition":"cholinesterase inhibitors (physostigmine type)","withdrawn_flag":0,"mechanism_of_action":"Cholinesterases; ACHE & BCHE inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"rivastigmine","mergeMOA":"Acetylcholinesterase inhibitor; Cholinesterases; ACHE & BCHE inhibitor","t_gn_sym":"ACHE; BCHE","mergeTargets":"ACHE; BCHE","Ntar":2,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Peptide hormone metabolism; Phospholipid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K81473089","pert_iname":"tacrine","canonical_smiles":"Nc1c2CCCCc2nc2ccccc12","inchi_key":"YLJREFDVOIBQDA-UHFFFAOYSA-N","target":"ACHE; BCHE","MOA":"Acetylcholinesterase inhibitor","is_touchstone":1,"pubchem_cid":"1935","chembl_id":"CHEMBL95","molregno":9333,"PubChem_ID":1935,"DrugBank_ID":"DB00382","pref_name":"TACRINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1993,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1988,"availability_type":0,"usan_stem":"-crine","usan_stem_definition":"acridine derivatives","indication_class":"Cognition Adjuvant; Dementia Symptoms Treatment Adjunct","withdrawn_flag":0,"NameAliasMer":"tacrine","MOAclue":"Acetylcholinesterase inhibitor; Acetylcholine release stimulant; Butyrylcholinesterase inhibitor; Potassium channel antagonist","mergeMOA":"Acetylcholinesterase inhibitor; Acetylcholine release stimulant; Butyrylcholinesterase inhibitor; Potassium channel antagonist","t_gn_sym":"ACHE; BCHE; CES1; CHAT; CRAT; HNMT","mergeTargets":"ACHE; BCHE; CES1; CHAT; CRAT; HNMT","Ntar":6,"isLAD":false,"Target_pathway":"Acetylcholine Neurotransmitter Release Cycle; Beta-oxidation of pristanoyl-CoA; Biological oxidations; Fatty acid metabolism; Glycerophospholipid biosynthesis; Histidine catabolism; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of amino acids and derivatives; Metabolism of ingested SeMet, Sec, MeSec into H2Se; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Peptide hormone metabolism; Peroxisomal lipid metabolism; Peroxisomal protein import; Phase I - Functionalization of compounds; Phospholipid metabolism; Protein localization; Selenoamino acid metabolism; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K14765469","pert_iname":"vesamicol","canonical_smiles":"O[C@@H]1CCCC[C@H]1N1CCC(CC1)c1ccccc1","inchi_key":"YSSBJODGIYRAMI-IAGOWNOFSA-N","target":"SLC18A3","MOA":"Acetylcholinesterase inhibitor","is_touchstone":1,"pubchem_cid":"6603219","NameAliasMer":"vesamicol","MOAclue":"Acetylcholinesterase inhibitor","mergeMOA":"Acetylcholinesterase inhibitor","t_gn_sym":"SLC18A3","mergeTargets":"SLC18A3","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine Neurotransmitter Release Cycle; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Membrane Trafficking; Neuronal System; Neurotransmitter release cycle; Transmission across Chemical Synapses; Vesicle-mediated transport"}
{"pert_id":"BRD-A31575449","pert_iname":"CGP-20712","canonical_smiles":"Cn1cc(nc1c2ccc(OCC(O)CNCCOc3ccc(O)c(c3)C(=O)N)cc2)C(F)(F)F","inchi_key":"GKJZEKSHCJELPL-UHFFFAOYSA-N","target":"ADRB1","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"2685","chembl_id":"CHEMBL280822","molregno":37223,"PubChem_ID":2685,"pref_name":"CGP-20712A","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CGP-20712","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB3","mergeTargets":"ADRB1; ADRB3","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K44993696","pert_iname":"atenolol","canonical_smiles":"CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1","inchi_key":"METKIMKYRPQLGS-LBPRGKRZSA-N","target":"ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":0,"pubchem_cid":"175540","chembl_id":"CHEMBL343633","molregno":242993,"PubChem_ID":175540,"DrugBank_ID":"DB13443","pref_name":"ESATENOLOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-olol","usan_stem_definition":"beta-blockers (propranolol type)","withdrawn_flag":0,"NameAliasMer":"atenolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADCY10; ADRB1; ADRB2; LTF; PLA2G2E; TF","mergeTargets":"ADRB1; ADRB2; ADCY10; LTF; PLA2G2E; TF","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Adrenoceptors; Amine ligand-binding receptors; Amyloid fiber formation; Anti-inflammatory response favouring Leishmania parasite infection; Antimicrobial peptides; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Hedgehog 'off' state; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Iron uptake and transport; Latent infection - Other responses of Mtb to phagocytosis; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Metal sequestration by antimicrobial proteins; Mtb iron assimilation by chelation; NGF-stimulated transcription; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synthesis of PA; Transferrin endocytosis and recycling; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K73323637","pert_iname":"levobunolol","canonical_smiles":"CC(C)(C)NC[C@@H](O)COc1cccc2C(=O)CCCc12","inchi_key":"IXHBTMCLRNMKHZ-GFCCVEGCSA-N","target":"ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":0,"pubchem_cid":"5460339","chembl_id":"CHEMBL1793796","molregno":1157427,"PubChem_ID":5460339,"pref_name":"BUNOLOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"levobunolol","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2","mergeTargets":"ADRB1; ADRB2","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K77474816","pert_iname":"yohimbine","canonical_smiles":"COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12","inchi_key":"BLGXFZZNTVWLAY-DIRVCLHFSA-N","target":"ADRA2A; ADRA2B; ADRA2C; HTR1A; HTR1B; HTR1D; HTR2B","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"2866","chembl_id":"CHEMBL1531132","molregno":955016,"PubChem_ID":2866,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"yohimbine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA2B; ADRA2C; DRD3; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR5A; HTR7; KCNJ1; KCNJ10; KCNJ11; KCNJ12; KCNJ14; KCNJ15; KCNJ8","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; HTR1A; HTR1B; HTR1D; HTR2B; DRD3; HTR1E; HTR1F; HTR5A; HTR7; KCNJ1; KCNJ10; KCNJ11; KCNJ12; KCNJ14; KCNJ15; KCNJ8","Ntar":19,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Classical Kir channels; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 4 - resting membrane potential; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Potassium Channels; Potassium transport channels; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-A04661934","pert_iname":"2-PMDQ","canonical_smiles":"O=C1Nc2ccccc2C2=NC(CN3CCN(CC3)c3ccccc3)CN12","inchi_key":"ONSOQRPYFKDOEB-UHFFFAOYSA-N","target":"ADRA1A","MOA":"Adrenergic receptor antagonist","NameAliasMer":"2-PMDQ","mergeMOA":"Adrenergic receptor antagonist","mergeTargets":"ADRA1A","Ntar":1,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A29260609","pert_iname":"acebutolol","canonical_smiles":"CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O","inchi_key":"GOEMGAFJFRBGGG-UHFFFAOYSA-N","target":"ADRB1","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"441307","NameAliasMer":"acebutolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2","mergeTargets":"ADRB1; ADRB2","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A09056319","pert_iname":"alfuzosin","canonical_smiles":"COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C1CCCO1","inchi_key":"WNMJYKCGWZFFKR-UHFFFAOYSA-N","target":"ADRA1D; ADRA1B; ADRA1A","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"2092","chembl_id":"CHEMBL709","molregno":33667,"PubChem_ID":2092,"DrugBank_ID":"DB00346","pref_name":"ALFUZOSIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2003,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"availability_type":1,"indication_class":"Antihypertensive (alpha-blocker)","withdrawn_flag":0,"NameAliasMer":"alfuzosin","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; KCNH2","mergeTargets":"ADRA1D; ADRA1B; ADRA1A; KCNH2","Ntar":4,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscle contraction; Neuronal System; Phase 3 - rapid repolarisation; Potassium Channels; Signal Transduction; Signaling by GPCR; Voltage gated Potassium channels"}
{"pert_id":"BRD-A00993607","pert_iname":"alprenolol","canonical_smiles":"CC(C)NCC(O)COc1ccccc1CC=C","inchi_key":"PAZJSJFMUHDSTF-UHFFFAOYSA-N","target":"ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"2119","chembl_id":"CHEMBL266195","molregno":822,"PubChem_ID":2119,"DrugBank_ID":"DB00866","pref_name":"ALPRENOLOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1968,"usan_stem":"-olol","usan_stem_definition":"beta-blockers (propranolol type)","indication_class":"Anti-Adrenergic (beta-receptor)","withdrawn_flag":0,"NameAliasMer":"alprenolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADCY10; ADRB1; ADRB2; ADRB3","mergeTargets":"ADRB1; ADRB2; ADCY10; ADRB3","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K93188295","pert_iname":"ARC-239","canonical_smiles":"COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3C(C)(C)C2=O)CC1","inchi_key":"JFNKXGOEOQCXDM-UHFFFAOYSA-N","target":"ADRA2B","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"122211","NameAliasMer":"ARC-239","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA2B; ADRA2C","mergeTargets":"ADRA2B; ADRA2C","Ntar":2,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K36864847","pert_iname":"BD-1047","canonical_smiles":"CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1","inchi_key":"MGVRNMUKTZOQOW-UHFFFAOYSA-N","target":"SIGMAR1","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"188914","chembl_id":"CHEMBL143360","molregno":236678,"PubChem_ID":188914,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BD-1047","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"SIGMAR1","mergeTargets":"SIGMAR1","Ntar":1,"isLAD":false,"Target_pathway":"Disease; Infectious disease; Potential therapeutics for SARS; SARS-CoV Infections"}
{"pert_id":"BRD-A24429032","pert_iname":"BE-2254","canonical_smiles":"Oc1ccc(CCNCC2CCc3ccccc3C2=O)cc1","inchi_key":"PZZOEXPDTYIBPI-UHFFFAOYSA-N","target":"ADRA1A","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"34772","chembl_id":"CHEMBL1515808","molregno":939692,"PubChem_ID":34772,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BE-2254","mergeMOA":"Adrenergic receptor antagonist","mergeTargets":"ADRA1A","Ntar":1,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A02759312","pert_iname":"betaxolol","canonical_smiles":"CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1","inchi_key":"NWIUTZDMDHAVTP-UHFFFAOYSA-N","target":"ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"2369","chembl_id":"CHEMBL423","molregno":1354,"PubChem_ID":2369,"DrugBank_ID":"DB00195","pref_name":"BETAXOLOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1985,"oral":1,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1983,"availability_type":1,"usan_stem":"-olol","usan_stem_definition":"beta-blockers (propranolol type)","indication_class":"Antihypertensive; Anti-Anginal","withdrawn_flag":0,"NameAliasMer":"betaxolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2","mergeTargets":"ADRB1; ADRB2","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A89175223","pert_iname":"bisoprolol","canonical_smiles":"CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1","inchi_key":"VHYCDWMUTMEGQY-UHFFFAOYSA-N","target":"ADRB1","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"2405","chembl_id":"CHEMBL645","molregno":27417,"PubChem_ID":2405,"DrugBank_ID":"DB00612","pref_name":"BISOPROLOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1992,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"-olol","usan_stem_definition":"beta-blockers (propranolol type)","indication_class":"Antihypertensive (beta-blocker)","withdrawn_flag":0,"NameAliasMer":"bisoprolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2","mergeTargets":"ADRB1; ADRB2","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A07563059","pert_iname":"bopindolol","canonical_smiles":"Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1","inchi_key":"UUOJIACWOAYWEZ-UHFFFAOYSA-N","target":"ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","NameAliasMer":"bopindolol","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2; ADRB3; HTR1B","mergeTargets":"ADRB1; ADRB2; ADRB3; HTR1B","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Serotonin receptors; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A42167015","pert_iname":"carteolol","canonical_smiles":"CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12","inchi_key":"LWAFSWPYPHEXKX-UHFFFAOYSA-N","target":"ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"2583","chembl_id":"CHEMBL839","molregno":62182,"PubChem_ID":2583,"DrugBank_ID":"DB00521","pref_name":"CARTEOLOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1988,"oral":1,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"usan_stem":"-olol","usan_stem_definition":"beta-blockers (propranolol type)","indication_class":"Anti-Adrenergic (beta-receptor)","withdrawn_flag":0,"NameAliasMer":"carteolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2","mergeTargets":"ADRB1; ADRB2","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A10977446","pert_iname":"carvedilol","canonical_smiles":"COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12","inchi_key":"OGHNVEJMJSYVRP-UHFFFAOYSA-N","target":"ADRA1D; ADRA1B; ADRA1A; ADRB1; ADRB2; ADRB3","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"2585","chembl_id":"CHEMBL723","molregno":36662,"PubChem_ID":2585,"DrugBank_ID":"DB01136","pref_name":"CARVEDILOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1995,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1988,"availability_type":1,"usan_stem":"-dil-","usan_stem_definition":"vasodilators (undefined group)","indication_class":"Antihypertensive; Anti-Anginal","withdrawn_flag":0,"mechanism_of_action":"Adrenergic receptor alpha-1 antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"carvedilol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist; Adrenergic receptor alpha-1 antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3; CYP2E1; GJA1; HIF1A; KCNH2; KCNJ4; NDUFC2; NPPB; RYR2; SELE; VCAM1; VEGFA","mergeTargets":"ADRA1D; ADRA1B; ADRA1A; ADRB1; ADRB2; ADRB3; ADRA2B; ADRA2C; CYP2E1; GJA1; HIF1A; KCNH2; KCNJ4; NDUFC2; NPPB; RYR2; SELE; VCAM1; VEGFA","Ntar":19,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Adaptive Immune System; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Cell surface interactions at the vascular wall; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Classical Kir channels; Clathrin-mediated endocytosis; Complex I biogenesis; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Deubiquitination; Disease; Extracellular matrix organization; Formation of annular gap junctions; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Gap junction assembly; Gap junction degradation; Gap junction trafficking; Gap junction trafficking and regulation; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infectious disease; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Innate Immune System; Integration of energy metabolism; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin-4 and Interleukin-13 signaling; Inwardly rectifying K+ channels; Ion channel transport; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane; Muscle contraction; NOTCH1 Intracellular Domain Regulates Transcription; Neddylation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Oligomerization of connexins into connexons; Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha; PTK6 Expression; PTK6 promotes HIF1A stabilization; Phase 3 - rapid repolarisation; Phase 4 - resting membrane potential; Phase I - Functionalization of compounds; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Potassium Channels; Potential therapeutics for SARS; RHO GTPase cycle; RHOJ GTPase cycle; RHOQ GTPase cycle; RNA Polymerase II Transcription; Regulation of gap junction activity; Regulation of gene expression by Hypoxia-inducible Factor; Regulation of insulin secretion; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; STAT3 nuclear events downstream of ALK signaling; Signal Transduction; Signaling by ALK; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH1; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Stimuli-sensing channels; Surfactant metabolism; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transmission across Chemical Synapses; Transport of connexins along the secretory pathway; Transport of connexons to the plasma membrane; Transport of small molecules; Ub-specific processing proteases; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Vesicle-mediated transport; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-A95602221","pert_iname":"celiprolol","canonical_smiles":"CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(C)=O","inchi_key":"JOATXPAWOHTVSZ-UHFFFAOYSA-N","target":"ADRA2A; ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":0,"pubchem_cid":"2663","chembl_id":"CHEMBL27810","molregno":36502,"PubChem_ID":2663,"DrugBank_ID":"DB04846","pref_name":"CELIPROLOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"availability_type":-1,"usan_stem":"-olol","usan_stem_definition":"beta-blockers (propranolol type)","indication_class":"Anti-Adrenergic (beta-receptor)","withdrawn_flag":0,"mechanism_of_action":"Adrenergic receptor alpha-2 antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Celiprolol was developed as a third-generation β-adrenoceptor antagonist with selective β1-antagonist, partial β2-agonist, and mild α2-antagonist actions. Given this combination of effects, celiprolol may be better described as a selective adrenoreceptor modulator. It has antihypertensive and antianginal properties.","selectivity_comment":"Weak antagonist.","NameAliasMer":"celiprolol","mergeMOA":"Adrenergic receptor antagonist; Adrenergic receptor alpha-2 antagonist","t_gn_sym":"ADRA2B; ADRA2C; ADRB1; ADRB2; ADRB3","mergeTargets":"ADRA2A; ADRB1; ADRB2; ADRA2B; ADRA2C; ADRB3","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (i) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K40965114","pert_iname":"cyanopindolol","canonical_smiles":"CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(C#N)cc12","inchi_key":"QXIUMMLTJVHILT-LBPRGKRZSA-N","target":"ADRB1; HTR1A","MOA":"Adrenergic receptor antagonist","is_touchstone":0,"pubchem_cid":"155346","chembl_id":"CHEMBL378501","molregno":348812,"PubChem_ID":155346,"pref_name":"CYANOPINDOLOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cyanopindolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"HTR1D","mergeTargets":"ADRB1; HTR1A; HTR1D","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A47884604","pert_iname":"cyanopindolol","canonical_smiles":"CC(C)(C)NCC(O)COc1cccc2[nH]c(cc12)C#N","inchi_key":"QXIUMMLTJVHILT-UHFFFAOYSA-N","target":"ADRB1; HTR1A","MOA":"Adrenergic receptor antagonist","is_touchstone":0,"pubchem_cid":"155346","chembl_id":"CHEMBL378501","molregno":348812,"PubChem_ID":155346,"pref_name":"CYANOPINDOLOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cyanopindolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"HTR1D","mergeTargets":"ADRB1; HTR1A; HTR1D","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A37837077","pert_iname":"cyclazosin","canonical_smiles":"COc1cc2nc(nc(N)c2cc1OC)N1CCN(C2CCCCC12)C(=O)c1ccco1","inchi_key":"XBRXTUGRUXGBPX-UHFFFAOYSA-N","target":"ADRA1B","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"2894","chembl_id":"CHEMBL97698","molregno":156699,"PubChem_ID":2894,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cyclazosin","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D","mergeTargets":"ADRA1B; ADRA1A; ADRA1D","Ntar":3,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A13188892","pert_iname":"doxazosin","canonical_smiles":"COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1","inchi_key":"RUZYUOTYCVRMRZ-UHFFFAOYSA-N","target":"ADRA1D; ADRA1B; ADRA1A","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"3157","chembl_id":"CHEMBL707","molregno":33373,"PubChem_ID":3157,"DrugBank_ID":"DB00590","pref_name":"DOXAZOSIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1990,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1981,"availability_type":1,"usan_stem":"-azosin","usan_stem_definition":"antihypertensives (prazosin type)","indication_class":"Antihypertensive","withdrawn_flag":0,"NameAliasMer":"doxazosin","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; KCNH2; KCNH6; KCNH7; LPL","mergeTargets":"ADRA1D; ADRA1B; ADRA1A; KCNH2; KCNH6; KCNH7; LPL","Ntar":7,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Assembly of active LPL and LIPC lipase complexes; Cardiac conduction; Chylomicron remodeling; Class A/1 (Rhodopsin-like receptors); Developmental Biology; G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of vitamins and cofactors; Muscle contraction; Neuronal System; Phase 3 - rapid repolarisation; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Potassium Channels; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by GPCR; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; Visual phototransduction; Voltage gated Potassium channels"}
{"pert_id":"BRD-A07395371","pert_iname":"esmolol","canonical_smiles":"COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1","inchi_key":"AQNDDEOPVVGCPG-UHFFFAOYSA-N","target":"ADRB1","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"104769","NameAliasMer":"esmolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1","mergeTargets":"ADRB1","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A78942461","pert_iname":"ICI-118551","canonical_smiles":"CC(C)NC(C)C(O)COc1ccc(C)c2CCCc21","inchi_key":"VFIDUCMKNJIJTO-UHFFFAOYSA-N","target":"ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"5484725","chembl_id":"CHEMBL198059","molregno":329583,"PubChem_ID":5484725,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ICI-118551","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","mergeTargets":"ADRB2","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A03359064","pert_iname":"ICI-89406","canonical_smiles":"OC(CNCCNC(=O)Nc1ccccc1)COc1ccccc1C#N","inchi_key":"HTLWRKRZKFAAAH-UHFFFAOYSA-N","target":"ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"123686","chembl_id":"CHEMBL11268","molregno":8707,"PubChem_ID":123686,"pref_name":"ICI-89406","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ICI-89406","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2","mergeTargets":"ADRB1; ADRB2","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A18696154","pert_iname":"idazoxan","canonical_smiles":"C1CN=C(N1)C1COc2ccccc2O1","inchi_key":"HPMRFMKYPGXPEP-UHFFFAOYSA-N","target":"ADRA2A","MOA":"Adrenergic receptor antagonist","is_touchstone":0,"pubchem_cid":"154494","NameAliasMer":"idazoxan","mergeMOA":"Adrenergic receptor antagonist","mergeTargets":"ADRA2A","Ntar":1,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-A10903566","pert_iname":"imiloxan","canonical_smiles":"CCn1ccnc1CC1COc2ccccc2O1","inchi_key":"UXABARREKCJULM-UHFFFAOYSA-N","target":"ADRA2A; ADRA2B","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"133621","chembl_id":"CHEMBL347695","molregno":266091,"PubChem_ID":133621,"pref_name":"IMILOXAN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1984,"usan_stem":"-oxan","usan_stem_definition":"alpha-adrenoceptor antagonists (benzodioxane derivatives)","indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"imiloxan","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA2B","mergeTargets":"ADRA2A; ADRA2B","Ntar":2,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K76953762","pert_iname":"indoramin","canonical_smiles":"O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1","inchi_key":"JXZZEXZZKAWDSP-UHFFFAOYSA-N","target":"ADRA1D; ADRA1A","MOA":"Adrenergic receptor antagonist","NameAliasMer":"indoramin","mergeMOA":"Adrenergic receptor antagonist","mergeTargets":"ADRA1D; ADRA1A","Ntar":2,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K04389336","pert_iname":"labetalol","canonical_smiles":"C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(c1)C(N)=O","inchi_key":"SGUAFYQXFOLMHL-ACJLOTCBSA-N","target":"ADRA1D; ADRA1A; ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"3869","chembl_id":"CHEMBL429","molregno":1785,"PubChem_ID":3869,"DrugBank_ID":"DB00598","pref_name":"LABETALOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1984,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"usan_stem":"-alol","usan_stem_definition":"combined alpha and beta receptors","indication_class":"Anti-Adrenergic (beta-receptor); Anti-Adrenergic (alpha-receptor)","withdrawn_flag":0,"NameAliasMer":"labetalol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRB1; ADRB2","mergeTargets":"ADRA1D; ADRA1A; ADRB1; ADRB2; ADRA1B","Ntar":5,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (12/13) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A07440155","pert_iname":"labetalol","canonical_smiles":"CC(CCc1ccccc1)NCC(O)c1ccc(O)c(c1)C(N)=O","inchi_key":"SGUAFYQXFOLMHL-UHFFFAOYSA-N","target":"ADRA1D; ADRA1A; ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"3869","chembl_id":"CHEMBL429","molregno":1785,"PubChem_ID":3869,"DrugBank_ID":"DB00598","pref_name":"LABETALOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1984,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"usan_stem":"-alol","usan_stem_definition":"combined alpha and beta receptors","indication_class":"Anti-Adrenergic (beta-receptor); Anti-Adrenergic (alpha-receptor)","withdrawn_flag":0,"NameAliasMer":"labetalol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRB1; ADRB2","mergeTargets":"ADRA1D; ADRA1A; ADRB1; ADRB2; ADRA1B","Ntar":5,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (12/13) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K31812033","pert_iname":"levobunolol","canonical_smiles":"CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12","inchi_key":"IXHBTMCLRNMKHZ-LBPRGKRZSA-N","target":"ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":0,"pubchem_cid":"5460339","chembl_id":"CHEMBL1793796","molregno":1157427,"PubChem_ID":5460339,"pref_name":"BUNOLOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"levobunolol","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2","mergeTargets":"ADRB1; ADRB2","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A03623303","pert_iname":"metoprolol","canonical_smiles":"COCCc1ccc(OCC(O)CNC(C)C)cc1","inchi_key":"IUBSYMUCCVWXPE-UHFFFAOYSA-N","target":"ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"5702086","NameAliasMer":"metoprolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2; CASR; CX3CR1; GRM7; GRPR; HTR1E; HTR1F; HTR5A; NMBR; PTGIR; SSTR3","mergeTargets":"ADRB1; ADRB2; CASR; CX3CR1; GRM7; GRPR; HTR1E; HTR1F; HTR5A; NMBR; PTGIR; SSTR3","Ntar":12,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; BBSome-mediated cargo-targeting to cilium; Cargo recognition for clathrin-mediated endocytosis; Cargo trafficking to the periciliary membrane; Chemokine receptors bind chemokines; Cilium Assembly; Class A/1 (Rhodopsin-like receptors); Class C/3 (Metabotropic glutamate/pheromone receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; Eicosanoid ligand-binding receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Organelle biogenesis and maintenance; Peptide ligand-binding receptors; Platelet homeostasis; Post-translational protein modification; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; Serotonin receptors; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-M45038741","pert_iname":"metoprolol","canonical_smiles":"COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1","inchi_key":"RAYDUSPLSJVROR-UHFFFAOYSA-N","target":"ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"5702086","NameAliasMer":"metoprolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2; CASR; CX3CR1; GRM7; GRPR; HTR1E; HTR1F; HTR5A; NMBR; PTGIR; SSTR3","mergeTargets":"ADRB1; ADRB2; CASR; CX3CR1; GRM7; GRPR; HTR1E; HTR1F; HTR5A; NMBR; PTGIR; SSTR3","Ntar":12,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; BBSome-mediated cargo-targeting to cilium; Cargo recognition for clathrin-mediated endocytosis; Cargo trafficking to the periciliary membrane; Chemokine receptors bind chemokines; Cilium Assembly; Class A/1 (Rhodopsin-like receptors); Class C/3 (Metabotropic glutamate/pheromone receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; Eicosanoid ligand-binding receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Organelle biogenesis and maintenance; Peptide ligand-binding receptors; Platelet homeostasis; Post-translational protein modification; Prostacyclin signalling through prostacyclin receptor; Prostanoid ligand receptors; Serotonin receptors; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A87606379","pert_iname":"nadolol","canonical_smiles":"CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12","inchi_key":"VWPOSFSPZNDTMJ-UCWKZMIHSA-N","target":"ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"39147","chembl_id":"CHEMBL649","molregno":27570,"PubChem_ID":39147,"DrugBank_ID":"DB01203","pref_name":"NADOLOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1979,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"usan_stem":"-adol-; -olol","usan_stem_definition":"analgesics (mixed opiate receptor agonists/antagonists); beta-blockers (propranolol type)","indication_class":"Anti-Adrenergic (beta-receptor)","withdrawn_flag":0,"mechanism_of_action":"Beta-1 adrenergic receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"nadolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist; Beta-1 adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2; ADRB3","mergeTargets":"ADRB1; ADRB2; ADRB3","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A97454584","pert_iname":"nadolol","canonical_smiles":"CC(C)(C)NCC(O)COc1cccc2CC(O)C(O)Cc12","inchi_key":"VWPOSFSPZNDTMJ-UHFFFAOYSA-N","target":"ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"39147","chembl_id":"CHEMBL649","molregno":27570,"PubChem_ID":39147,"DrugBank_ID":"DB01203","pref_name":"NADOLOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1979,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"usan_stem":"-adol-; -olol","usan_stem_definition":"analgesics (mixed opiate receptor agonists/antagonists); beta-blockers (propranolol type)","indication_class":"Anti-Adrenergic (beta-receptor)","withdrawn_flag":0,"mechanism_of_action":"Beta-1 adrenergic receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"nadolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist; Beta-1 adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2; ADRB3","mergeTargets":"ADRB1; ADRB2; ADRB3","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K04956647","pert_iname":"nebivolol","canonical_smiles":"O[C@H](CNC[C@@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1","inchi_key":"KOHIRBRYDXPAMZ-YHBROIRLSA-N","target":"ADRB1","MOA":"Adrenergic receptor antagonist","NameAliasMer":"nebivolol","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2","mergeTargets":"ADRB1; ADRB2","Ntar":2,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K76810206","pert_iname":"nicergoline","canonical_smiles":"CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13","inchi_key":"YSEXMKHXIOCEJA-FVFQAYNVSA-N","target":"ADRA1A","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"34040","chembl_id":"CHEMBL1372950","molregno":796834,"PubChem_ID":34040,"DrugBank_ID":"DB00699","pref_name":"NICERGOLINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1976,"availability_type":-1,"usan_stem":"-erg-","usan_stem_definition":"ergot alkaloid derivatives","indication_class":"Vasodilator","withdrawn_flag":0,"NameAliasMer":"nicergoline","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA1A","mergeTargets":"ADRA1A","Ntar":1,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K79062806","pert_iname":"nicergoline","canonical_smiles":"CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@H]1Cc1cn(C)c3cccc2c13","inchi_key":"YSEXMKHXIOCEJA-SJODRWRQSA-N","target":"ADRA1A","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"34040","chembl_id":"CHEMBL1372950","molregno":796834,"PubChem_ID":34040,"DrugBank_ID":"DB00699","pref_name":"NICERGOLINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1976,"availability_type":-1,"usan_stem":"-erg-","usan_stem_definition":"ergot alkaloid derivatives","indication_class":"Vasodilator","withdrawn_flag":0,"NameAliasMer":"nicergoline","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA1A","mergeTargets":"ADRA1A","Ntar":1,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A43671941","pert_iname":"oxprenolol","canonical_smiles":"CC(C)NCC(O)COc1ccccc1OCC=C","inchi_key":"CEMAWMOMDPGJMB-UHFFFAOYSA-N","target":"ADRB1","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"4631","chembl_id":"CHEMBL546","molregno":13756,"PubChem_ID":4631,"DrugBank_ID":"DB01580","pref_name":"OXPRENOLOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1983,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1968,"availability_type":0,"usan_stem":"-olol","usan_stem_definition":"beta-blockers (propranolol type)","indication_class":"Vasodilator (coronary)","withdrawn_flag":0,"NameAliasMer":"oxprenolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2; ADRB3","mergeTargets":"ADRB1; ADRB2; ADRB3","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-M30251550","pert_iname":"penbutolol","canonical_smiles":"CC(C)(C)NCC(O)COc1ccccc1C2CCCC2.CC(C)(C)NCC(O)COc1ccccc1C2CCCC2","inchi_key":"ZRBGRNFQUZAVDD-UHFFFAOYSA-N","target":"ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":0,"pubchem_cid":"73707345","NameAliasMer":"penbutolol","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2; HTR1B","mergeTargets":"ADRB2; ADRB1; HTR1B","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Serotonin receptors; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A67799922","pert_iname":"phenoxybenzamine","canonical_smiles":"CC(COc1ccccc1)N(CCCl)Cc1ccccc1","inchi_key":"QZVCTJOXCFMACW-UHFFFAOYSA-N","target":"ADRA2B","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"5284441","NameAliasMer":"phenoxybenzamine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; ADRB2; CALM1; CALM2; CALM3","mergeTargets":"ADRA2B; ADRA1A; ADRA1B; ADRA1D; ADRA2C; ADRB2; CALM1; CALM2; CALM3","Ntar":9,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of AMPK downstream of NMDARs; Activation of Ca-permeable Kainate Receptor; Activation of NMDA receptors and postsynaptic events; Activation of RAC1 downstream of NMDARs; Activation of kainate receptors upon glutamate binding; Adaptive Immune System; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) induces NFAT activation; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calcineurin activates NFAT; Calmodulin induced events; Cam-PDE 1 activation; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; DAG and IP3 signaling; DARPP-32 events; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of Developmental Biology; Disorders of Nervous System Development; Downstream signaling events of B Cell Receptor (BCR); ESR-mediated signaling; Extra-nuclear estrogen signaling; FCERI mediated Ca+2 mobilization; FCGR3A-mediated IL10 synthesis; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Innate Immune System; Inositol phosphate metabolism; Integration of energy metabolism; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Ionotropic activity of kainate receptors; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA-mediated phosphorylation of CREB; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Pervasive developmental disorders; Phase 0 - rapid depolarisation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet degranulation; Platelet homeostasis; Post NMDA receptor activation events; Post-translational protein modification; Protein methylation; RAF activation; RAF/MAP kinase cascade; RAS processing; RHO GTPase Effectors; RHO GTPases activate IQGAPs; RHO GTPases activate PAKs; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Reduction of cytosolic Ca++ levels; Regulation of MECP2 expression and activity; Regulation of insulin secretion; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Sensory Perception; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by the B Cell Receptor (BCR); Signaling downstream of RAS mutants; Smooth Muscle Contraction; Sodium/Calcium exchangers; Stimuli-sensing channels; Surfactant metabolism; Synthesis of IP3 and IP4 in the cytosol; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The phototransduction cascade; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Ub-specific processing proteases; Unblocking of NMDA receptors, glutamate binding and activation; Uptake and actions of bacterial toxins; Uptake and function of anthrax toxins; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; eNOS activation"}
{"pert_id":"BRD-K21317336","pert_iname":"phentolamine","canonical_smiles":"Cc1ccc(cc1)N(CC1=NCCN1)c1ccc(O)cc1","inchi_key":"LBXLJKWLYGGOTD-UHFFFAOYSA-N","target":"ADRA1A; ADRA2A","MOA":"Adrenergic receptor antagonist","is_touchstone":0,"pubchem_cid":"66148","NameAliasMer":"phentolamine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADCY10; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C","mergeTargets":"ADRA1A; ADRA2A; ADCY10; ADRA1B; ADRA1D; ADRA2B; ADRA2C","Ntar":7,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Surfactant metabolism"}
{"pert_id":"BRD-K90333595","pert_iname":"phentolamine","canonical_smiles":"Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1","inchi_key":"MRBDMNSDAVCSSF-UHFFFAOYSA-N","target":"ADRA1A; ADRA2A","MOA":"Adrenergic receptor antagonist","is_touchstone":0,"pubchem_cid":"66148","NameAliasMer":"phentolamine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADCY10; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C","mergeTargets":"ADRA1A; ADRA2A; ADCY10; ADRA1B; ADRA1D; ADRA2B; ADRA2C","Ntar":7,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Surfactant metabolism"}
{"pert_id":"BRD-A97701745","pert_iname":"pindolol","canonical_smiles":"CC(C)NCC(O)COc1cccc2[nH]ccc12","inchi_key":"JZQKKSLKJUAGIC-UHFFFAOYSA-N","target":"ADRB1; ADRB2; HTR1A","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"4828","chembl_id":"CHEMBL500","molregno":8543,"PubChem_ID":4828,"DrugBank_ID":"DB00960","pref_name":"PINDOLOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1970,"availability_type":1,"usan_stem":"-olol","usan_stem_definition":"beta-blockers (propranolol type)","indication_class":"Vasodilator","withdrawn_flag":0,"mechanism_of_action":"Beta-1 adrenergic receptor partial agonist","action_type":"PARTIAL AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"pindolol","MOAclue":"Adrenergic receptor antagonist; Serotonin receptor antagonist","mergeMOA":"Adrenergic receptor antagonist; Serotonin receptor antagonist; Beta-1 adrenergic receptor partial agonist","t_gn_sym":"ADRB1; ADRB2; ADRB3; HTR1B; HTR2B","mergeTargets":"ADRB1; ADRB2; HTR1A; ADRB3; HTR1B; HTR2B","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Serotonin receptors; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A41304429","pert_iname":"practolol","canonical_smiles":"CC(C)NCC(O)COc1ccc(NC(C)=O)cc1","inchi_key":"DURULFYMVIFBIR-UHFFFAOYSA-N","target":"ADRB1","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"4883","chembl_id":"CHEMBL6995","molregno":1380,"PubChem_ID":4883,"DrugBank_ID":"DB01297","pref_name":"PRACTOLOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"availability_type":-1,"usan_stem":"-olol","usan_stem_definition":"beta-blockers (propranolol type)","indication_class":"Anti-Adrenergic (beta-receptor)","withdrawn_flag":0,"NameAliasMer":"practolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1","mergeTargets":"ADRB1","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K49111258","pert_iname":"prazosin","canonical_smiles":"COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4","inchi_key":"IENZQIKPVFGBNW-UHFFFAOYSA-N","target":"ADRA1D; ADRA1B; ADRA1A; ADRA2A; ADRA2B; ADRA2C","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"68546","NameAliasMer":"prazosin","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CDK1; KCNH2; KCNH6; KCNH7; NQO2","mergeTargets":"ADRA1D; ADRA1B; ADRA1A; ADRA2A; ADRA2B; ADRA2C; CDK1; KCNH2; KCNH6; KCNH7; NQO2","Ntar":11,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; APC/C:Cdc20 mediated degradation of Cyclin B; APC/C:Cdc20 mediated degradation of mitotic proteins; APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint; AURKA Activation by TPX2; Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins; Activation of NIMA Kinases NEK9, NEK6, NEK7; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anchoring of the basal body to the plasma membrane; Biological oxidations; Cardiac conduction; Cdc20:Phospho-APC/C mediated degradation of Cyclin A; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Centrosome maturation; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Cilium Assembly; Class A/1 (Rhodopsin-like receptors); Condensation of Prometaphase Chromosomes; Condensation of Prophase Chromosomes; Cyclin A/B1/B2 associated events during G2/M transition; Depolymerisation of the Nuclear Lamina; Deubiquitination; E2F mediated regulation of DNA replication; E2F-enabled inhibition of pre-replication complex formation; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G0 and Early G1; G1/S Transition; G1/S-Specific Transcription; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M DNA replication checkpoint; G2/M Transition; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Hemostasis; Initiation of Nuclear Envelope (NE) Reformation; Integration of energy metabolism; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MAPK6/MAPK4 signaling; MASTL Facilitates Mitotic Progression; Metabolism; Metabolism of proteins; Mitotic Anaphase; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Prophase; Muscle contraction; Neuronal System; Nuclear Envelope (NE) Reassembly; Nuclear Envelope Breakdown; Nuclear Pore Complex (NPC) Disassembly; Organelle biogenesis and maintenance; Ovarian tumor domain proteases; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Phosphorylation of Emi1; Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 complexes; Phosphorylation of the APC/C; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post-translational protein modification; Potassium Channels; RAF-independent MAPK1/3 activation; RNA Polymerase II Transcription; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of APC/C activators between G1/S and early anaphase; Regulation of PLK1 Activity at G2/M Transition; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of insulin secretion; Regulation of mitotic cell cycle; Resolution of Sister Chromatid Cohesion; Signal Transduction; Signaling by GPCR; Surfactant metabolism; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcription of E2F targets under negative control by p107 (RBL1) and p130 (RBL2) in complex with HDAC1; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Voltage gated Potassium channels"}
{"pert_id":"BRD-A10070317","pert_iname":"propranolol","canonical_smiles":"CC(C)NCC(O)COc1cccc2ccccc12","inchi_key":"AQHHHDLHHXJYJD-UHFFFAOYSA-N","target":"ADRB2; ADRB3","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"91536","chembl_id":"CHEMBL452861","molregno":454176,"PubChem_ID":91536,"pref_name":"(-)-PROPANOLOL","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-olol","usan_stem_definition":"beta-blockers (propranolol type)","withdrawn_flag":0,"NameAliasMer":"propranolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2; ADRB3; DBH; HTR1B; HTR1E; HTR1F; HTR5A; PPAP2B","mergeTargets":"ADRB2; ADRB3; ADRB1; DBH; HTR1B; HTR1E; HTR1F; HTR5A; PPAP2B","Ntar":9,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Catecholamine biosynthesis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (i) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of proteins; Post-translational protein modification; Serotonin receptors; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-M39350793","pert_iname":"reboxetine","canonical_smiles":"CCOc1ccccc1O[C@@H]([C@H]1CNCCO1)c1ccccc1.CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1","inchi_key":"XGSCYTRLSDKRRZ-JQDMTEHVSA-N","target":"SLC6A2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"3022645","chembl_id":"CHEMBL14370","molregno":14263,"PubChem_ID":3022645,"pref_name":"REBOXETINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":-1,"usan_stem":"-oxetine","usan_stem_definition":"antidepressants (fluoxetine type)","withdrawn_flag":0,"mechanism_of_action":"Norepinephrine transporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"It acts by binding to the norepinephrine transporter and blocking reuptake of extracellular norepinephrine (noradrenaline) back into the terminals. A meta-analysis showed that reboxetine (marketed by Pfizer in Europe, but not in the U.S. ) lacks efficacy.","selectivity_comment":"High selectivity for NET over SERT/DAT. Low affinity for monoamine/histamine/ACh receptors","NameAliasMer":"reboxetine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist; Norepinephrine transporter inhibitor","t_gn_sym":"SLC6A2","mergeTargets":"SLC6A2","Ntar":1,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Na+/Cl- dependent neurotransmitter transporters; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K32814891","pert_iname":"reboxetine","canonical_smiles":"CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1","inchi_key":"CBQGYUDMJHNJBX-OALUTQOASA-N","target":"SLC6A2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"3022645","chembl_id":"CHEMBL14370","molregno":14263,"PubChem_ID":3022645,"pref_name":"REBOXETINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":-1,"usan_stem":"-oxetine","usan_stem_definition":"antidepressants (fluoxetine type)","withdrawn_flag":0,"mechanism_of_action":"Norepinephrine transporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"It acts by binding to the norepinephrine transporter and blocking reuptake of extracellular norepinephrine (noradrenaline) back into the terminals. A meta-analysis showed that reboxetine (marketed by Pfizer in Europe, but not in the U.S. ) lacks efficacy.","selectivity_comment":"High selectivity for NET over SERT/DAT. Low affinity for monoamine/histamine/ACh receptors","NameAliasMer":"reboxetine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist; Norepinephrine transporter inhibitor","t_gn_sym":"SLC6A2","mergeTargets":"SLC6A2","Ntar":1,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Na+/Cl- dependent neurotransmitter transporters; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K32480324","pert_iname":"reboxetine","canonical_smiles":"CCOc1ccccc1O[C@H]([C@H]1CNCCO1)c1ccccc1","inchi_key":"CBQGYUDMJHNJBX-MOPGFXCFSA-N","target":"SLC6A2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"3022645","chembl_id":"CHEMBL14370","molregno":14263,"PubChem_ID":3022645,"pref_name":"REBOXETINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":-1,"usan_stem":"-oxetine","usan_stem_definition":"antidepressants (fluoxetine type)","withdrawn_flag":0,"mechanism_of_action":"Norepinephrine transporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"It acts by binding to the norepinephrine transporter and blocking reuptake of extracellular norepinephrine (noradrenaline) back into the terminals. A meta-analysis showed that reboxetine (marketed by Pfizer in Europe, but not in the U.S. ) lacks efficacy.","selectivity_comment":"High selectivity for NET over SERT/DAT. Low affinity for monoamine/histamine/ACh receptors","NameAliasMer":"reboxetine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist; Norepinephrine transporter inhibitor","t_gn_sym":"SLC6A2","mergeTargets":"SLC6A2","Ntar":1,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Na+/Cl- dependent neurotransmitter transporters; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A43974499","pert_iname":"reboxetine","canonical_smiles":"CCOc1ccccc1OC(C2CNCCO2)c3ccccc3","inchi_key":"CBQGYUDMJHNJBX-UHFFFAOYSA-N","target":"SLC6A2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"3022645","chembl_id":"CHEMBL14370","molregno":14263,"PubChem_ID":3022645,"pref_name":"REBOXETINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":-1,"usan_stem":"-oxetine","usan_stem_definition":"antidepressants (fluoxetine type)","withdrawn_flag":0,"mechanism_of_action":"Norepinephrine transporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"It acts by binding to the norepinephrine transporter and blocking reuptake of extracellular norepinephrine (noradrenaline) back into the terminals. A meta-analysis showed that reboxetine (marketed by Pfizer in Europe, but not in the U.S. ) lacks efficacy.","selectivity_comment":"High selectivity for NET over SERT/DAT. Low affinity for monoamine/histamine/ACh receptors","NameAliasMer":"reboxetine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist; Norepinephrine transporter inhibitor","t_gn_sym":"SLC6A2","mergeTargets":"SLC6A2","Ntar":1,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; Na+/Cl- dependent neurotransmitter transporters; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K08640512","pert_iname":"RS-100329","canonical_smiles":"Cc1c[nH]c(=O)n(CCCN2CCN(CC2)c2ccccc2OCC(F)(F)F)c1=O","inchi_key":"RCOBWVAGWYRNHZ-UHFFFAOYSA-N","target":"ADRA1A","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"3567002","chembl_id":"CHEMBL56331","molregno":85450,"PubChem_ID":3567002,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RS-100329","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA1A; ADRA1D","mergeTargets":"ADRA1A; ADRA1D","Ntar":2,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K76840893","pert_iname":"RS-17053","canonical_smiles":"CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1","inchi_key":"XLZHXAXXJVKTFM-UHFFFAOYSA-N","target":"ADRA1A","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"3894573","chembl_id":"CHEMBL88272","molregno":145976,"PubChem_ID":3894573,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RS-17053","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA1A; ADRA1D","mergeTargets":"ADRA1A; ADRA1D","Ntar":2,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K86600316","pert_iname":"RS-79948","canonical_smiles":"CCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@@H]3C[C@H]12","inchi_key":"UMGBFFAJXFXOIL-MNEFBYGVSA-N","target":"ADRA2A","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"9908992","NameAliasMer":"RS-79948","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","mergeTargets":"ADRA2A","Ntar":1,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-A65597028","pert_iname":"RX-821002","canonical_smiles":"COC1(COc2ccccc2O1)C1=NCCN1","inchi_key":"HQGWKNGAKBPTBX-UHFFFAOYSA-N","target":"ADRA2A; ADRA2B; ADRA2C","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"108094","chembl_id":"CHEMBL10332","molregno":6680,"PubChem_ID":108094,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RX-821002","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; ADRA1A; ADRA1B; ADRA1D","Ntar":6,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K36732695","pert_iname":"setiptiline","canonical_smiles":"CN1CCC2=C(C1)c1ccccc1Cc1ccccc21","inchi_key":"GVPIXRLYKVFFMK-UHFFFAOYSA-N","target":"HRH1; HTR2A; HTR2C","MOA":"Adrenergic receptor antagonist","NameAliasMer":"setiptiline","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA2B; ADRA2C; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; HTR6; HTR7","mergeTargets":"HRH1; HTR2A; HTR2C; ADRA2B; ADRA2C; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR3A; HTR3B; HTR3C; HTR3D; HTR3E; HTR4; HTR6; HTR7","Ntar":18,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A33168282","pert_iname":"sotalol","canonical_smiles":"CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1","inchi_key":"ZBMZVLHSJCTVON-UHFFFAOYSA-N","target":"ADRB1; ADRB2; KCNH2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"5253","chembl_id":"CHEMBL471","molregno":5528,"PubChem_ID":5253,"DrugBank_ID":"DB00489","pref_name":"SOTALOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1992,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1967,"availability_type":1,"usan_stem":"-alol","usan_stem_definition":"combined alpha and beta receptors","indication_class":"Anti-Adrenergic (beta-receptor)","withdrawn_flag":0,"NameAliasMer":"sotalol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2; KCNH2","mergeTargets":"ADRB1; ADRB2; KCNH2","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Muscle contraction; Neuronal System; Phase 3 - rapid repolarisation; Post-translational protein modification; Potassium Channels; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport; Voltage gated Potassium channels"}
{"pert_id":"BRD-K35430135","pert_iname":"SR-59230A","canonical_smiles":"CCc1ccccc1OC[C@@H](O)CN[C@H]1CCCc2ccccc12","inchi_key":"VFDHMSXXELYMRW-ICSRJNTNSA-N","target":"ADRB3","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"5311452","chembl_id":"CHEMBL1326499","molregno":750383,"PubChem_ID":5311452,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SR-59230A","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2; ADRB3","mergeTargets":"ADRB3; ADRB1; ADRB2","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-A94276798","pert_iname":"talinolol","canonical_smiles":"CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1","inchi_key":"MXFWWQICDIZSOA-UHFFFAOYSA-N","target":"ADRB1","MOA":"Adrenergic receptor antagonist","NameAliasMer":"talinolol","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ABCB1; ABCG2","mergeTargets":"ADRB1; ABCB1; ABCG2","Ntar":3,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; Abacavir transmembrane transport; Abacavir transport and metabolism; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Heme biosynthesis; Heme degradation; Infectious disease; Iron uptake and transport; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of porphyrins; Signal Transduction; Signaling by GPCR; Transport of small molecules"}
{"pert_id":"BRD-K74339692","pert_iname":"tamsulosin","canonical_smiles":"CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O","inchi_key":"DRHKJLXJIQTDTD-OAHLLOKOSA-N","target":"ADRA1D; ADRA1B; ADRA1A","MOA":"Adrenergic receptor antagonist","NameAliasMer":"tamsulosin","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA1B; ADRA1D","mergeTargets":"ADRA1D; ADRA1B; ADRA1A","Ntar":3,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A22256192","pert_iname":"terazosin","canonical_smiles":"COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1","inchi_key":"VCKUSRYTPJJLNI-UHFFFAOYSA-N","target":"ADRA1D; ADRA1B; ADRA1A","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"44383","NameAliasMer":"terazosin","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; KCNH2; KCNH6; KCNH7","mergeTargets":"ADRA1D; ADRA1B; ADRA1A; KCNH2; KCNH6; KCNH7","Ntar":6,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscle contraction; Neuronal System; Phase 3 - rapid repolarisation; Potassium Channels; Signal Transduction; Signaling by GPCR; Voltage gated Potassium channels"}
{"pert_id":"BRD-K08806317","pert_iname":"timolol","canonical_smiles":"CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1","inchi_key":"BLJRIMJGRPQVNF-JTQLQIEISA-N","target":"ADRB1; ADRB2","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"5281056","NameAliasMer":"timolol","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRB1; ADRB2","mergeTargets":"ADRB1; ADRB2","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Deubiquitination; Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; Signal Transduction; Signaling by GPCR; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K46211610","pert_iname":"tolazoline","canonical_smiles":"C(C1=NCCN1)c1ccccc1","inchi_key":"JIVZKJJQOZQXQB-UHFFFAOYSA-N","target":"ADRA2A; ADRA2B; ADRA2C","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"5504","chembl_id":"CHEMBL770","molregno":43448,"PubChem_ID":5504,"DrugBank_ID":"DB00797","pref_name":"TOLAZOLINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1985,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"usan_stem":"-azoline","usan_stem_definition":"antihistamines/local vasoconstrictors (antazoline type)","indication_class":"Vasodilator (peripheral)","withdrawn_flag":0,"NameAliasMer":"tolazoline","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA1A; ADRA2B; ADRA2C; HRH1; HRH2","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; ADRA1A; HRH1; HRH2","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K80527266","pert_iname":"triacsin-c","canonical_smiles":"CCCC=CCC=CC=CC=NN[NH2+][O-]","inchi_key":"DQMOSRDZWQSBHC-YLEPRARLSA-N","target":"ACSL1","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"73707378","NameAliasMer":"triacsin-c","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ACSL1","mergeTargets":"ACSL1","Ntar":1,"isLAD":false,"Target_pathway":"Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Linoleic acid (LA) metabolism; Metabolism; Metabolism of lipids; PPARA activates gene expression; Regulation of lipid metabolism by PPARalpha; Synthesis of very long-chain fatty acyl-CoAs; alpha-linolenic (omega3) and linoleic (omega6) acid metabolism; alpha-linolenic acid (ALA) metabolism"}
{"pert_id":"BRD-K73196317","pert_iname":"urapidil","canonical_smiles":"COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1","inchi_key":"ICMGLRUYEQNHPF-UHFFFAOYSA-N","target":"HTR1A","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"5639","chembl_id":"CHEMBL279229","molregno":33469,"PubChem_ID":5639,"DrugBank_ID":"DB12661","pref_name":"URAPIDIL","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"-dil","usan_stem_definition":"vasodilators (undefined group)","withdrawn_flag":0,"NameAliasMer":"urapidil","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"TNF","mergeTargets":"HTR1A; TNF","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Death Receptor Signalling; Developmental Biology; GPCR ligand binding; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Regulation of TNFR1 signaling; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-A01493904","pert_iname":"WB-4101","canonical_smiles":"COc1cccc(OC)c1OCCNCC1COc2ccccc2O1","inchi_key":"GYSZUJHYXCZAKI-UHFFFAOYSA-N","target":"ADRA1D; ADRA1B; ADRA1A; ADRA2A; ADRA2B; ADRA2C","MOA":"Adrenergic receptor antagonist","NameAliasMer":"WB-4101","mergeMOA":"Adrenergic receptor antagonist","mergeTargets":"ADRA1D; ADRA1B; ADRA1A; ADRA2A; ADRA2B; ADRA2C","Ntar":6,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K35586044","pert_iname":"yohimbine","canonical_smiles":"COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12","inchi_key":"BLGXFZZNTVWLAY-SCYLSFHTSA-N","target":"ADRA2A; ADRA2B; ADRA2C; HTR1A; HTR1B; HTR1D; HTR2B","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"2866","chembl_id":"CHEMBL1531132","molregno":955016,"PubChem_ID":2866,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"yohimbine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA2B; ADRA2C; DRD3; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR5A; HTR7; KCNJ1; KCNJ10; KCNJ11; KCNJ12; KCNJ14; KCNJ15; KCNJ8","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; HTR1A; HTR1B; HTR1D; HTR2B; DRD3; HTR1E; HTR1F; HTR5A; HTR7; KCNJ1; KCNJ10; KCNJ11; KCNJ12; KCNJ14; KCNJ15; KCNJ8","Ntar":19,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Classical Kir channels; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 4 - resting membrane potential; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Potassium Channels; Potassium transport channels; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K99712306","pert_iname":"yohimbine","canonical_smiles":"COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]12","inchi_key":"BLGXFZZNTVWLAY-KSOYODCDSA-N","target":"ADRA2A; ADRA2B; ADRA2C; HTR1A; HTR1B; HTR1D; HTR2B","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"2866","chembl_id":"CHEMBL1531132","molregno":955016,"PubChem_ID":2866,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"yohimbine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA2B; ADRA2C; DRD3; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR5A; HTR7; KCNJ1; KCNJ10; KCNJ11; KCNJ12; KCNJ14; KCNJ15; KCNJ8","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; HTR1A; HTR1B; HTR1D; HTR2B; DRD3; HTR1E; HTR1F; HTR5A; HTR7; KCNJ1; KCNJ10; KCNJ11; KCNJ12; KCNJ14; KCNJ15; KCNJ8","Ntar":19,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Classical Kir channels; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 4 - resting membrane potential; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Potassium Channels; Potassium transport channels; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-A87445400","pert_iname":"yohimbine","canonical_smiles":"COC(=O)C1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12","inchi_key":"BLGXFZZNTVWLAY-AMZRAFDVSA-N","target":"ADRA2A; ADRA2B; ADRA2C; HTR1A; HTR1B; HTR1D; HTR2B","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"2866","chembl_id":"CHEMBL1531132","molregno":955016,"PubChem_ID":2866,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"yohimbine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA2B; ADRA2C; DRD3; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR5A; HTR7; KCNJ1; KCNJ10; KCNJ11; KCNJ12; KCNJ14; KCNJ15; KCNJ8","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; HTR1A; HTR1B; HTR1D; HTR2B; DRD3; HTR1E; HTR1F; HTR5A; HTR7; KCNJ1; KCNJ10; KCNJ11; KCNJ12; KCNJ14; KCNJ15; KCNJ8","Ntar":19,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Classical Kir channels; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 4 - resting membrane potential; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Potassium Channels; Potassium transport channels; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-A51410489","pert_iname":"yohimbine","canonical_smiles":"COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12","inchi_key":"BLGXFZZNTVWLAY-UHFFFAOYSA-N","target":"ADRA2A; ADRA2B; ADRA2C; HTR1A; HTR1B; HTR1D; HTR2B","MOA":"Adrenergic receptor antagonist","is_touchstone":1,"pubchem_cid":"2866","chembl_id":"CHEMBL1531132","molregno":955016,"PubChem_ID":2866,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"yohimbine","MOAclue":"Adrenergic receptor antagonist","mergeMOA":"Adrenergic receptor antagonist","t_gn_sym":"ADRA2B; ADRA2C; DRD3; HTR1B; HTR1D; HTR1E; HTR1F; HTR2B; HTR5A; HTR7; KCNJ1; KCNJ10; KCNJ11; KCNJ12; KCNJ14; KCNJ15; KCNJ8","mergeTargets":"ADRA2A; ADRA2B; ADRA2C; HTR1A; HTR1B; HTR1D; HTR2B; DRD3; HTR1E; HTR1F; HTR5A; HTR7; KCNJ1; KCNJ10; KCNJ11; KCNJ12; KCNJ14; KCNJ15; KCNJ8","Ntar":19,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; ADORA2B mediated anti-inflammatory cytokines production; ATP sensitive Potassium channels; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cardiac conduction; Class A/1 (Rhodopsin-like receptors); Classical Kir channels; Defective ABCC8 can cause hypo- and hyper-glycemias; Defective ABCC9 causes CMD10, ATFB12 and Cantu syndrome; Disease; Disorders of transmembrane transporters; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Infectious disease; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Inwardly rectifying K+ channels; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscle contraction; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 4 - resting membrane potential; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Potassium Channels; Potassium transport channels; RHOBTB3 ATPase cycle; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transmission across Chemical Synapses; Transport of small molecules"}
{"pert_id":"BRD-K54331210","pert_iname":"BRD-K54331210","canonical_smiles":"OCCNC(=O)c1cc(n[nH]1)-c1ccc(Cl)c(Cl)c1Cl","inchi_key":"NQORNRXANZIMLI-UHFFFAOYSA-N","target":"ALPL","MOA":"Alkaline phosphatase inhibitor","is_touchstone":0,"pubchem_cid":"24178170","chembl_id":"CHEMBL461194","molregno":471334,"PubChem_ID":24178170,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K54331210","mergeMOA":"Alkaline phosphatase inhibitor","mergeTargets":"ALPL","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism of proteins; Post-translational modification: synthesis of GPI-anchored proteins; Post-translational protein modification"}
{"pert_id":"BRD-K49504902","pert_iname":"SEP-227900","canonical_smiles":"OC(=O)c1cc2occc2[nH]1","inchi_key":"MMAIBGHDBYQYDI-UHFFFAOYSA-N","target":"DAO","MOA":"D-Amino Acid Oxidase Inhibitor","NameAliasMer":"SEP-227900","mergeMOA":"D-Amino Acid Oxidase Inhibitor","mergeTargets":"DAO","Ntar":1,"isLAD":false,"Target_pathway":"Glyoxylate metabolism and glycine degradation; Metabolism; Metabolism of amino acids and derivatives; Peroxisomal protein import; Protein localization"}
{"pert_id":"BRD-K83003151","pert_iname":"alogliptin","canonical_smiles":"Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O","inchi_key":"ZSBOMTDTBDDKMP-OAHLLOKOSA-N","target":"DPP4","MOA":"Dipeptidyl peptidase inhibitor","NameAliasMer":"alogliptin","mergeMOA":"Dipeptidyl peptidase inhibitor","t_gn_sym":"DPP4","mergeTargets":"DPP4","Ntar":1,"isLAD":false,"Target_pathway":"Incretin synthesis, secretion, and inactivation; Metabolism of proteins; Peptide hormone metabolism; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP)"}
{"pert_id":"BRD-K69032158","pert_iname":"diprotin-a","canonical_smiles":"CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O","inchi_key":"JNTMAZFVYNDPLB-PEDHHIEDSA-N","target":"DPP4","MOA":"Dipeptidyl peptidase inhibitor","is_touchstone":1,"pubchem_cid":"94701","NameAliasMer":"diprotin-a","MOAclue":"Dipeptidyl peptidase inhibitor","mergeMOA":"Dipeptidyl peptidase inhibitor","t_gn_sym":"DPP4","mergeTargets":"DPP4","Ntar":1,"isLAD":false,"Target_pathway":"Incretin synthesis, secretion, and inactivation; Metabolism of proteins; Peptide hormone metabolism; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP)"}
{"pert_id":"BRD-K96550715","pert_iname":"linagliptin","canonical_smiles":"CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1","inchi_key":"LTXREWYXXSTFRX-QGZVFWFLSA-N","target":"DPP4","MOA":"Dipeptidyl peptidase inhibitor","NameAliasMer":"linagliptin","mergeMOA":"Dipeptidyl peptidase inhibitor","t_gn_sym":"DPP4","mergeTargets":"DPP4","Ntar":1,"isLAD":false,"Target_pathway":"Incretin synthesis, secretion, and inactivation; Metabolism of proteins; Peptide hormone metabolism; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP)"}
{"pert_id":"BRD-K77396579","pert_iname":"NVP-DPP728","canonical_smiles":"O=C(CNCCNc1ccc(cn1)C#N)N1CCC[C@H]1C#N","inchi_key":"VFFZWMWTUSXDCB-ZDUSSCGKSA-N","target":"DPP4","MOA":"Dipeptidyl peptidase inhibitor","NameAliasMer":"NVP-DPP728","mergeMOA":"Dipeptidyl peptidase inhibitor","mergeTargets":"DPP4","Ntar":1,"isLAD":false,"Target_pathway":"Incretin synthesis, secretion, and inactivation; Metabolism of proteins; Peptide hormone metabolism; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP)"}
{"pert_id":"BRD-A73680854","pert_iname":"PT-630","canonical_smiles":"NC(CCC(O)=O)C(=O)N1CCC[C@H]1B(O)O","inchi_key":"DMTPQYQQHYOTQM-MLWJPKLSSA-N","target":"DPP4","MOA":"Dipeptidyl peptidase inhibitor","is_touchstone":1,"pubchem_cid":"68508601","NameAliasMer":"PT-630","MOAclue":"Dipeptidyl peptidase inhibitor","mergeMOA":"Dipeptidyl peptidase inhibitor","t_gn_sym":"DPP4; FAP","mergeTargets":"DPP4; FAP","Ntar":2,"isLAD":false,"Target_pathway":"Incretin synthesis, secretion, and inactivation; Metabolism of proteins; Peptide hormone metabolism; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP)"}
{"pert_id":"BRD-A82156122","pert_iname":"saxagliptin","canonical_smiles":"N[C@H](C(=O)N1[C@@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2","inchi_key":"QGJUIPDUBHWZPV-BBIKMUCQSA-N","target":"DPP4","MOA":"Dipeptidyl peptidase inhibitor","NameAliasMer":"saxagliptin","mergeMOA":"Dipeptidyl peptidase inhibitor","t_gn_sym":"DPP4","mergeTargets":"DPP4","Ntar":1,"isLAD":false,"Target_pathway":"Incretin synthesis, secretion, and inactivation; Metabolism of proteins; Peptide hormone metabolism; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP)"}
{"pert_id":"BRD-K19416115","pert_iname":"sitagliptin","canonical_smiles":"N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F","inchi_key":"MFFMDFFZMYYVKS-SECBINFHSA-N","target":"DPP4","MOA":"Dipeptidyl peptidase inhibitor","is_touchstone":1,"pubchem_cid":"4369359","chembl_id":"CHEMBL1422","molregno":363589,"PubChem_ID":4369359,"DrugBank_ID":"DB01261","pref_name":"SITAGLIPTIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2006,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2005,"availability_type":1,"usan_stem":"-gliptin","usan_stem_definition":"dipeptidyl aminopeptidase-IV inhibitors","withdrawn_flag":0,"NameAliasMer":"sitagliptin","MOAclue":"Dipeptidyl peptidase inhibitor","mergeMOA":"Dipeptidyl peptidase inhibitor","t_gn_sym":"CYP2C8; DPP4; FASLG; HMGCR; SLC22A8","mergeTargets":"DPP4; CYP2C8; FASLG; HMGCR; SLC22A8","Ntar":5,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Apoptosis; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CASP8 activity is inhibited; CYP2E1 reactions; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cholesterol biosynthesis; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Death Receptor Signalling; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Developmental Biology; Dimerization of procaspase-8; Disease; Diseases of programmed cell death; EGR2 and SOX10-mediated initiation of Schwann cell myelination; FOXO-mediated transcription; FOXO-mediated transcription of cell death genes; FasL/ CD95L signaling; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Incretin synthesis, secretion, and inactivation; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Nervous system development; Neurodegenerative Diseases; Organic anion transport; Organic cation/anion/zwitterion transport; PPARA activates gene expression; Peptide hormone metabolism; Phase I - Functionalization of compounds; Programmed Cell Death; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; Regulated Necrosis; Regulation by c-FLIP; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of necroptotic cell death; SLC-mediated transmembrane transport; Signal Transduction; Signaling by Interleukins; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP); Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K48068743","pert_iname":"teneligliptin","canonical_smiles":"Cc1cc(N2CCN(CC2)[C@@H]2CN[C@@H](C2)C(=O)N2CCSC2)n(n1)-c1ccccc1","inchi_key":"WGRQANOPCQRCME-PMACEKPBSA-N","target":"DPP4","MOA":"Dipeptidyl peptidase inhibitor","NameAliasMer":"teneligliptin","mergeMOA":"Dipeptidyl peptidase inhibitor","t_gn_sym":"DPP10; DPP6; DPP8; DPP9","mergeTargets":"DPP4; DPP10; DPP6; DPP8; DPP9","Ntar":5,"isLAD":false,"Target_pathway":"Incretin synthesis, secretion, and inactivation; Metabolism of proteins; Peptide hormone metabolism; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP)"}
{"pert_id":"BRD-A88369366","pert_iname":"trelagliptin","canonical_smiles":"Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2cc(F)ccc2C#N)c1=O","inchi_key":"IWYJYHUNXVAVAA-UHFFFAOYSA-N","target":"DPP4","MOA":"Dipeptidyl peptidase inhibitor","NameAliasMer":"trelagliptin","mergeMOA":"Dipeptidyl peptidase inhibitor","mergeTargets":"DPP4","Ntar":1,"isLAD":false,"Target_pathway":"Incretin synthesis, secretion, and inactivation; Metabolism of proteins; Peptide hormone metabolism; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP)"}
{"pert_id":"BRD-A94993966","pert_iname":"vildagliptin","canonical_smiles":"OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N","inchi_key":"SYOKIDBDQMKNDQ-XWTIBIIYSA-N","target":"DPP4","MOA":"Dipeptidyl peptidase inhibitor","NameAliasMer":"vildagliptin","mergeMOA":"Dipeptidyl peptidase inhibitor","t_gn_sym":"DPP4; DPP9","mergeTargets":"DPP4; DPP9","Ntar":2,"isLAD":false,"Target_pathway":"Incretin synthesis, secretion, and inactivation; Metabolism of proteins; Peptide hormone metabolism; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP)"}
{"pert_id":"BRD-A81513827","pert_iname":"saxagliptin","canonical_smiles":"N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2","inchi_key":"QGJUIPDUBHWZPV-SGTAVMJGSA-N","target":"DPP4","MOA":"Dipeptidyl peptidase inhibitor","NameAliasMer":"saxagliptin","mergeMOA":"Dipeptidyl peptidase inhibitor","t_gn_sym":"DPP4","mergeTargets":"DPP4","Ntar":1,"isLAD":false,"Target_pathway":"Incretin synthesis, secretion, and inactivation; Metabolism of proteins; Peptide hormone metabolism; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP)"}
{"pert_id":"BRD-K41185545","pert_iname":"ambrisentan","canonical_smiles":"COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1","inchi_key":"OUJTZYPIHDYQMC-LJQANCHMSA-N","target":"EDNRA; EDNRB","MOA":"Endothelin receptor antagonist","is_touchstone":0,"pubchem_cid":"197712","chembl_id":"CHEMBL302753","molregno":105299,"PubChem_ID":197712,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ambrisentan","mergeMOA":"Endothelin receptor antagonist","t_gn_sym":"EDNRA; EDNRB","mergeTargets":"EDNRA; EDNRB","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A34578416","pert_iname":"ambrisentan","canonical_smiles":"COC(C(Oc1nc(C)cc(C)n1)C(=O)O)(c2ccccc2)c3ccccc3","inchi_key":"OUJTZYPIHDYQMC-UHFFFAOYSA-N","target":"EDNRA; EDNRB","MOA":"Endothelin receptor antagonist","is_touchstone":0,"pubchem_cid":"197712","chembl_id":"CHEMBL302753","molregno":105299,"PubChem_ID":197712,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ambrisentan","mergeMOA":"Endothelin receptor antagonist","t_gn_sym":"EDNRA; EDNRB","mergeTargets":"EDNRA; EDNRB","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K16295392","pert_iname":"atrasentan","canonical_smiles":"CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1","inchi_key":"MOTJMGVDPWRKOC-QPVYNBJUSA-N","target":"EDNRA","MOA":"Endothelin receptor antagonist","NameAliasMer":"atrasentan","mergeMOA":"Endothelin receptor antagonist","t_gn_sym":"EDNRA","mergeTargets":"EDNRA","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K56509348","pert_iname":"BMS-182874","canonical_smiles":"CN(C)c1cccc2c(cccc12)S(=O)(=O)Nc1onc(C)c1C","inchi_key":"MJRGSRRZKSJHOE-UHFFFAOYSA-N","target":"EDNRA","MOA":"Endothelin receptor antagonist","is_touchstone":1,"pubchem_cid":"122272","chembl_id":"CHEMBL267458","molregno":490,"PubChem_ID":122272,"pref_name":"BMS-182874","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BMS-182874","MOAclue":"Endothelin receptor antagonist","mergeMOA":"Endothelin receptor antagonist","t_gn_sym":"EDNRA","mergeTargets":"EDNRA","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K74763371","pert_iname":"bosentan","canonical_smiles":"COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1","inchi_key":"GJPICJJJRGTNOD-UHFFFAOYSA-N","target":"EDNRA; EDNRB","MOA":"Endothelin receptor antagonist","is_touchstone":1,"pubchem_cid":"185462","NameAliasMer":"bosentan","MOAclue":"Endothelin receptor antagonist","mergeMOA":"Endothelin receptor antagonist","t_gn_sym":"ABCB1; CYP3A4; EDNRA; EDNRB","mergeTargets":"EDNRA; EDNRB; ABCB1; CYP3A4","Ntar":4,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Metabolism; Metabolism of lipids; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-A80641450","pert_iname":"FR-139317","canonical_smiles":"CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(Cc2cn(C)c3ccccc23)C(=O)NC(Cc4ccccn4)C(=O)O","inchi_key":"LIOKMIQQPDDTNO-UHFFFAOYSA-N","target":"EDNRA","MOA":"Endothelin receptor antagonist","is_touchstone":1,"pubchem_cid":"4353886","NameAliasMer":"FR-139317","MOAclue":"Endothelin receptor antagonist","mergeMOA":"Endothelin receptor antagonist","t_gn_sym":"EDNRA","mergeTargets":"EDNRA","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A54029483","pert_iname":"IRL-2500","canonical_smiles":"CN(C(Cc1ccc(cc1)c2ccccc2)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)C(=O)c5cc(C)cc(C)c5","inchi_key":"UZDORQWMYRRLQV-UHFFFAOYSA-N","target":"EDNRB","MOA":"Endothelin receptor antagonist","is_touchstone":1,"pubchem_cid":"4574540","NameAliasMer":"IRL-2500","MOAclue":"Endothelin receptor antagonist","mergeMOA":"Endothelin receptor antagonist","t_gn_sym":"EDNRB; HBA2; HBB","mergeTargets":"EDNRB; HBA2; HBB","Ntar":3,"isLAD":false,"Target_pathway":"Autophagy; Binding and Uptake of Ligands by Scavenger Receptors; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chaperone Mediated Autophagy; Class A/1 (Rhodopsin-like receptors); Cytoprotection by HMOX1; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Factors involved in megakaryocyte development and platelet production; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Heme signaling; Hemostasis; Immune System; Innate Immune System; Late endosomal microautophagy; Neutrophil degranulation; O2/CO2 exchange in erythrocytes; Peptide ligand-binding receptors; Scavenging of heme from plasma; Signal Transduction; Signaling by GPCR; Transport of small molecules; Vesicle-mediated transport"}
{"pert_id":"BRD-K48812570","pert_iname":"macitentan","canonical_smiles":"CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1","inchi_key":"JGCMEBMXRHSZKX-UHFFFAOYSA-N","target":"EDNRA; EDNRB","MOA":"Endothelin receptor antagonist","NameAliasMer":"macitentan","mergeMOA":"Endothelin receptor antagonist","t_gn_sym":"EDNRA; EDNRB","mergeTargets":"EDNRA; EDNRB","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K63806092","pert_iname":"sitaxentan","canonical_smiles":"Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2cc3OCOc3cc2C)c1Cl","inchi_key":"PHWXUGHIIBDVKD-UHFFFAOYSA-N","target":"EDNRA","MOA":"Endothelin receptor antagonist","NameAliasMer":"sitaxentan","mergeMOA":"Endothelin receptor antagonist","t_gn_sym":"EDNRA; EDNRB","mergeTargets":"EDNRA; EDNRB","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K31553034","pert_iname":"zibotentan","canonical_smiles":"COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(cc1)-c1nnco1","inchi_key":"FJHHZXWJVIEFGJ-UHFFFAOYSA-N","target":"EDNRA","MOA":"Endothelin receptor antagonist","is_touchstone":1,"pubchem_cid":"9910224","chembl_id":"CHEMBL1628688","molregno":1051539,"PubChem_ID":9910224,"DrugBank_ID":"DB06629","pref_name":"ZIBOTENTAN","max_phase":3,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2008,"usan_stem":"-entan","usan_stem_definition":"endothelin receptor antagonists","withdrawn_flag":0,"mechanism_of_action":"Endothelin receptor ET-A antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"zibotentan","MOAclue":"Endothelin receptor antagonist","mergeMOA":"Endothelin receptor antagonist; Endothelin receptor ET-A antagonist","t_gn_sym":"EDNRA","mergeTargets":"EDNRA","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K35601925","pert_iname":"CS-917","canonical_smiles":"CC(C)Cc1sc(N)nc1-c1ccc(o1)P(O)(O)=O","inchi_key":"XJMYIJPPDSZOPN-UHFFFAOYSA-N","target":"FBP1","MOA":"Fructose biphosphate inhibitor","NameAliasMer":"CS-917","mergeMOA":"Fructose biphosphate inhibitor","mergeTargets":"FBP1","Ntar":1,"isLAD":false,"Target_pathway":"Gluconeogenesis; Glucose metabolism; Metabolism; Metabolism of carbohydrates"}
{"pert_id":"BRD-K33251802","pert_iname":"miglustat","canonical_smiles":"CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO","inchi_key":"UQRORFVVSGFNRO-UTINFBMNSA-N","target":"UGCG","MOA":"Glycosyl transferase inhibitor","NameAliasMer":"miglustat","mergeMOA":"Glycosyl transferase inhibitor","t_gn_sym":"GBA; UGCG","mergeTargets":"UGCG; GBA","Ntar":2,"isLAD":false,"Target_pathway":"Association of TriC/CCT with target proteins during biosynthesis; Chaperonin-mediated protein folding; Glycosphingolipid metabolism; Metabolism; Metabolism of lipids; Metabolism of proteins; Protein folding; Sphingolipid metabolism"}
{"pert_id":"BRD-A35623999","pert_iname":"CGP-37157","canonical_smiles":"Clc1ccc2NC(=O)CSC(c3ccccc3Cl)c2c1","inchi_key":"KQEPIRKXSUIUTH-UHFFFAOYSA-N","target":"SLC8A1","MOA":"L-type calcium channel blocker; Sodium/calcium exchange inhibitor; Mitochondrial Na+/Ca2+ exchanger antagonist","is_touchstone":1,"pubchem_cid":"2688","chembl_id":"CHEMBL1495071","molregno":918955,"PubChem_ID":2688,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CGP-37157","MOAclue":"L-type calcium channel blocker; Mitochondrial Na+/Ca2+ exchanger antagonist; Sodium/calcium exchange inhibitor","mergeMOA":"L-type calcium channel blocker; Sodium/calcium exchange inhibitor; Mitochondrial Na+/Ca2+ exchanger antagonist","t_gn_sym":"SLC8A1","mergeTargets":"SLC8A1","Ntar":1,"isLAD":true,"Target_pathway":"Cardiac conduction; Hemostasis; Ion homeostasis; Muscle contraction; Platelet calcium homeostasis; Platelet homeostasis; Reduction of cytosolic Ca++ levels; SLC-mediated transmembrane transport; Sodium/Calcium exchangers; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K51541829","pert_iname":"Ro-25-6981","canonical_smiles":"C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1","inchi_key":"WVZSEUPGUDIELE-HTAPYJJXSA-N","target":"GRIN2B","MOA":"Monamine transporter modulator; Ionotropic glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"6604887","chembl_id":"CHEMBL305195","molregno":108846,"PubChem_ID":6604887,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Ro-25-6981","mergeMOA":"Monamine transporter modulator; Ionotropic glutamate receptor antagonist","t_gn_sym":"GRIN2B; SLC18A2","mergeTargets":"GRIN2B; SLC18A2","Ntar":2,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; Dopamine Neurotransmitter Release Cycle; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Na+/Cl- dependent neurotransmitter transporters; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K37764012","pert_iname":"PF-03758309","canonical_smiles":"CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c1ccccc1","inchi_key":"AYCPARAPKDAOEN-LJQANCHMSA-N","target":"PAK4","MOA":"P21 activated kinase inhibitor","NameAliasMer":"PF-03758309","mergeMOA":"P21 activated kinase inhibitor","mergeTargets":"PAK4","Ntar":1,"isLAD":false,"Target_pathway":"Activation of RAC1; Axon guidance; CDC42 GTPase cycle; Developmental Biology; Nervous system development; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RHO GTPase cycle; RHOG GTPase cycle; RHOH GTPase cycle; RHOJ GTPase cycle; RHOQ GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; Signal Transduction; Signaling by ROBO receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-A90547603","pert_iname":"eptifibatide","canonical_smiles":"NC(=N)NCCCCC1NC(=O)CCSSCC(NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(O)=O)NC(=O)CNC1=O)C(N)=O","inchi_key":"CZKPOZZJODAYPZ-UHFFFAOYSA-N","target":"ITGA2B; ITGB3","MOA":"Platelet aggregation inhibitor","NameAliasMer":"eptifibatide","mergeMOA":"Platelet aggregation inhibitor","t_gn_sym":"ITGA2B; ITGB3","mergeTargets":"ITGA2B; ITGB3","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cell surface interactions at the vascular wall; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ECM proteoglycans; Elastic fibre formation; Extracellular matrix organization; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Integrin cell surface interactions; Integrin signaling; L1CAM interactions; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Molecules associated with elastic fibres; Nervous system development; Non-integrin membrane-ECM interactions; Oncogenic MAPK signaling; PECAM1 interactions; Paradoxical activation of RAF signaling by kinase inactive BRAF; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Syndecan interactions; Transcriptional regulation by RUNX1; VEGFA-VEGFR2 Pathway; p130Cas linkage to MAPK signaling for integrins"}
{"pert_id":"BRD-K49840922","pert_iname":"etofylline-clofibrate","canonical_smiles":"Cn1c2ncn(CCOC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2c(=O)n(C)c1=O","inchi_key":"KYAKGJDISSNVPZ-UHFFFAOYSA-N","target":"PPARA","MOA":"Platelet aggregation inhibitor; Lipase clearing factor inhibitor","NameAliasMer":"etofylline-clofibrate","mergeMOA":"Platelet aggregation inhibitor; Lipase clearing factor inhibitor","mergeTargets":"PPARA","Ntar":1,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); BMAL1:CLOCK,NPAS2 activates circadian gene expression; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytoprotection by HMOX1; Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PPARA activates gene expression; Post-translational protein modification; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K47192521","pert_iname":"icosapent","canonical_smiles":"CCC=C/CC=C/CC=C/CC=C/CC=C/CCCC(O)=O","inchi_key":"JAZBEHYOTPTENJ-JLNKQSITSA-N","target":"PTGS1; PTGS2","MOA":"Platelet aggregation inhibitor","is_touchstone":1,"pubchem_cid":"446284","chembl_id":"CHEMBL460026","molregno":446432,"PubChem_ID":446284,"DrugBank_ID":"DB00159","pref_name":"ICOSAPENT","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Lipid regulating agent. The mechanism is not fully elucidated. There are several proposed mechanisms (e.g. increased β-oxidation, inhibition of acyl-CoA:1,2-diacylglycerol acyltransferase (DGAT), decreased lipogenesis, increased plasma lipoprotein lipase activity).","NameAliasMer":"icosapent","MOAclue":"Platelet aggregation inhibitor","mergeMOA":"Platelet aggregation inhibitor; Unknown","t_gn_sym":"ACSL3; ACSL4; FADS1; FFAR1; PPARA; PPARD; PPARG; SLC8A1; TRPV1","mergeTargets":"PTGS1; PTGS2; ACSL3; ACSL4; FADS1; FFAR1; PPARA; PPARD; PPARG; SLC8A1; TRPV1","Ntar":11,"isLAD":true,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cardiac conduction; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Cytoprotection by HMOX1; Developmental Biology; Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Free fatty acid receptors; Free fatty acids regulate insulin secretion; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Hemostasis; Immune System; Incretin synthesis, secretion, and inactivation; Integration of energy metabolism; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular metabolism of fatty acids regulates insulin secretion; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Linoleic acid (LA) metabolism; MECP2 regulates transcription factors; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial biogenesis; Muscle contraction; Nicotinamide salvaging; Nicotinate metabolism; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Peptide hormone metabolism; Phase I - Functionalization of compounds; Platelet calcium homeostasis; Platelet homeostasis; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RORA activates gene expression; Reduction of cytosolic Ca++ levels; Regulation of PTEN gene transcription; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of insulin secretion; Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Sodium/Calcium exchangers; Stimuli-sensing channels; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of very long-chain fatty acyl-CoAs; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP); TRP channels; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; alpha-linolenic (omega3) and linoleic (omega6) acid metabolism; alpha-linolenic acid (ALA) metabolism"}
{"pert_id":"BRD-K37872686","pert_iname":"tirofiban","canonical_smiles":"CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O","inchi_key":"COKMIXFXJJXBQG-NRFANRHFSA-N","target":"ITGA2B; ITGB3","MOA":"Platelet aggregation inhibitor; Structural glycoprotein antagonist","NameAliasMer":"tirofiban","mergeMOA":"Platelet aggregation inhibitor; Structural glycoprotein antagonist","t_gn_sym":"ITGA2B; ITGB3; SELP","mergeTargets":"ITGA2B; ITGB3; SELP","Ntar":3,"isLAD":false,"Target_pathway":"Axon guidance; Cell surface interactions at the vascular wall; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ECM proteoglycans; Elastic fibre formation; Extracellular matrix organization; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Integrin cell surface interactions; Integrin signaling; L1CAM interactions; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Molecules associated with elastic fibres; Nervous system development; Non-integrin membrane-ECM interactions; Oncogenic MAPK signaling; PECAM1 interactions; Paradoxical activation of RAF signaling by kinase inactive BRAF; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Syndecan interactions; Transcriptional regulation by RUNX1; VEGFA-VEGFR2 Pathway; p130Cas linkage to MAPK signaling for integrins"}
{"pert_id":"BRD-K68538666","pert_iname":"aceclofenac","canonical_smiles":"OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl","inchi_key":"MNIPYSSQXLZQLJ-UHFFFAOYSA-N","target":"PTGS2","MOA":"Prostanoid receptor antagonist","is_touchstone":0,"pubchem_cid":"71771","chembl_id":"CHEMBL93645","molregno":150585,"PubChem_ID":71771,"DrugBank_ID":"DB06736","pref_name":"ACECLOFENAC","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-ac","usan_stem_definition":"anti-inflammatory agents (acetic acid derivatives)","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase-2 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Aceclofenac works by inhibiting the action of cyclooxygenase 2 (with minimal inhibition of COX1) involved in the production of prostaglandins which is accountable for pain, swelling, inflammation and fever. Aceclofenac has shown stimulatory effects on cartilage matrix synthesis that may be linked to the ability of the drug to inhibit the suppression by IL-1β of various growth factors.","selectivity_comment":"Data from human whole blood assays show inhibition of COX-2 (with minimal effects on COX-1) by both the parent compound and 4′-hydroxyaceclofenac: IC50 values for COX-1 and COX-2, respectively, were >100 and 0.8 for aceclofenac and >100 and 36 for 4′- hydroxyaceclofenac.","NameAliasMer":"aceclofenac","mergeMOA":"Prostanoid receptor antagonist; Cyclooxygenase-2 inhibitor","mergeTargets":"PTGS2","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); Cytokine Signaling in Immune system; Fatty acid metabolism; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K33272502","pert_iname":"DG-041","canonical_smiles":"Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(C=CC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12","inchi_key":"BFBTVZNKWXWKNZ-HWKANZROSA-N","target":"PTGER3","MOA":"Prostanoid receptor antagonist","NameAliasMer":"DG-041","mergeMOA":"Prostanoid receptor antagonist","mergeTargets":"PTGER3","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Eicosanoid ligand-binding receptors; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Prostanoid ligand receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K22031190","pert_iname":"diflunisal","canonical_smiles":"OC(=O)c1cc(ccc1O)-c1ccc(F)cc1F","inchi_key":"HUPFGZXOMWLGNK-UHFFFAOYSA-N","target":"PTGS1; PTGS2","MOA":"Prostanoid receptor antagonist","is_touchstone":1,"pubchem_cid":"3059","chembl_id":"CHEMBL898","molregno":77652,"PubChem_ID":3059,"DrugBank_ID":"DB00861","pref_name":"DIFLUNISAL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":1,"usan_stem":"-sal","usan_stem_definition":"anti-inflammatory agents (salicylic acid derivatives)","indication_class":"Analgesic; Anti-Inflammatory","withdrawn_flag":0,"mechanism_of_action":"Cyclooxygenase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"diflunisal","MOAclue":"Prostanoid receptor antagonist","mergeMOA":"Prostanoid receptor antagonist; Cyclooxygenase inhibitor","t_gn_sym":"TTR","mergeTargets":"PTGS1; PTGS2; TTR","Ntar":3,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of EPA-derived SPMs; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of specialized proresolving mediators (SPMs); COX reactions; Cytokine Signaling in Immune system; Disease; Diseases associated with visual transduction; Diseases of the neuronal system; Extracellular matrix organization; Fatty acid metabolism; Immune System; Innate Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Neutrophil degranulation; Nicotinamide salvaging; Nicotinate metabolism; Non-integrin membrane-ECM interactions; Phase I - Functionalization of compounds; Retinoid cycle disease events; Retinoid metabolism and transport; Sensory Perception; Signaling by Interleukins; Synthesis of 15-eicosatetraenoic acid derivatives; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); The canonical retinoid cycle in rods (twilight vision); Visual phototransduction"}
{"pert_id":"BRD-K39733634","pert_iname":"L-161982","canonical_smiles":"CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1sccc1C","inchi_key":"MMDNKTXNUZFVKD-UHFFFAOYSA-N","target":"PTGER4","MOA":"Prostanoid receptor antagonist","is_touchstone":1,"pubchem_cid":"9961192","chembl_id":"CHEMBL1179743","molregno":653693,"PubChem_ID":9961192,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-161982","MOAclue":"Prostanoid receptor antagonist; Angiotensin receptor antagonist","mergeMOA":"Prostanoid receptor antagonist; Angiotensin receptor antagonist","t_gn_sym":"PTGER4","mergeTargets":"PTGER4","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Prostanoid ligand receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K48894757","pert_iname":"laropiprant","canonical_smiles":"CS(=O)(=O)c1cc(F)cc2c3CC[C@H](CC(O)=O)c3n(Cc3ccc(Cl)cc3)c12","inchi_key":"NXFFJDQHYLNEJK-CYBMUJFWSA-N","target":"PTGDR","MOA":"Prostanoid receptor antagonist","NameAliasMer":"laropiprant","mergeMOA":"Prostanoid receptor antagonist","mergeTargets":"PTGDR","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Prostanoid ligand receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K09436313","pert_iname":"prostaglandin","canonical_smiles":"CCCCC[C@H](O)C=C[C@H]1[C@H](CC=C/CCCC(O)=O)[C@@H](O)CC1=O","inchi_key":"BHMBVRSPMRCCGG-SAIQCDIPSA-N","target":"PTGDR2; PTGDR","MOA":"Prostanoid receptor antagonist","is_touchstone":1,"pubchem_cid":"13292831","NameAliasMer":"prostaglandin","MOAclue":"Prostanoid receptor antagonist","mergeMOA":"Prostanoid receptor antagonist","t_gn_sym":"AKR1C3; PTGDR; PTGDR2; PTGER1; PTGER2; PTGER4; PTGFR","mergeTargets":"PTGDR2; PTGDR; AKR1C3; PTGER1; PTGER2; PTGER4; PTGFR","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Bile acid and bile salt metabolism; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; Fatty acid metabolism; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of steroids; Metabolism of vitamins and cofactors; Prostanoid ligand receptors; RA biosynthesis pathway; Retinoid metabolism and transport; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Visual phototransduction"}
{"pert_id":"BRD-K08586861","pert_iname":"ramatroban","canonical_smiles":"OC(=O)CCn1c2CC[C@H](Cc2c2ccccc12)NS(=O)(=O)c1ccc(F)cc1","inchi_key":"LDXDSHIEDAPSSA-OAHLLOKOSA-N","target":"PTGDR2; TBXA2R","MOA":"Prostanoid receptor antagonist","NameAliasMer":"ramatroban","mergeMOA":"Prostanoid receptor antagonist","t_gn_sym":"PTGDR2","mergeTargets":"PTGDR2; TBXA2R","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Eicosanoid ligand-binding receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Platelet activation, signaling and aggregation; Prostanoid ligand receptors; Signal Transduction; Signal amplification; Signaling by GPCR; Thromboxane signalling through TP receptor"}
{"pert_id":"BRD-K52512893","pert_iname":"SC-19220","canonical_smiles":"CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc12","inchi_key":"KNURFLJTOUGOOQ-UHFFFAOYSA-N","target":"PTGER1","MOA":"Prostanoid receptor antagonist","is_touchstone":1,"pubchem_cid":"4336830","chembl_id":"CHEMBL112816","molregno":183706,"PubChem_ID":4336830,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SC-19220","MOAclue":"Prostanoid receptor antagonist","mergeMOA":"Prostanoid receptor antagonist","t_gn_sym":"PTGER1","mergeTargets":"PTGER1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Eicosanoid ligand-binding receptors; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Prostanoid ligand receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K33690734","pert_iname":"5-BDBD","canonical_smiles":"Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1ccccc21","inchi_key":"NKYMVQPXXTZHSF-UHFFFAOYSA-N","target":"P2RX4","MOA":"Purinergic receptor antagonist","NameAliasMer":"5-BDBD","mergeMOA":"Purinergic receptor antagonist","mergeTargets":"P2RX4","Ntar":1,"isLAD":false,"Target_pathway":"Cell recruitment (pro-inflammatory response); Disease; Elevation of cytosolic Ca2+ levels; Hemostasis; Infectious disease; Leishmania infection; Platelet calcium homeostasis; Platelet homeostasis; Purinergic signaling in leishmaniasis infection"}
{"pert_id":"BRD-K27721098","pert_iname":"clopidogrel","canonical_smiles":"COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl","inchi_key":"GKTWGGQPFAXNFI-HNNXBMFYSA-N","target":"P2RY12","MOA":"Purinergic receptor antagonist","is_touchstone":0,"pubchem_cid":"2806","chembl_id":"CHEMBL1333662","molregno":757546,"PubChem_ID":2806,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"clopidogrel","MOAclue":"Purinergic receptor antagonist","mergeMOA":"Purinergic receptor antagonist","t_gn_sym":"CD40LG; CRP; CYP2B6; CYP3A5; DUSP2; P2RY1; P2RY12; SELP; VASP","mergeTargets":"P2RY12; CD40LG; CRP; CYP2B6; CYP3A5; DUSP2; P2RY1; SELP; VASP","Ntar":9,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; ADP signalling through P2Y purinoceptor 12; Adaptive Immune System; Aflatoxin activation and detoxification; Axon guidance; Biological oxidations; CYP2E1 reactions; Cell junction organization; Cell surface interactions at the vascular wall; Cell-Cell communication; Cell-extracellular matrix interactions; Class A/1 (Rhodopsin-like receptors); Classical antibody-mediated complement activation; Complement cascade; Creation of C4 and C2 activators; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Developmental Biology; Fatty acids; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Generation of second messenger molecules; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Initial triggering of complement; Innate Immune System; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Negative regulation of MAPK pathway; Nervous system development; Nucleotide-like (purinergic) receptors; P2Y receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signal amplification; Signaling by GPCR; Signaling by ROBO receptors; TCR signaling; TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway; TNFR2 non-canonical NF-kB pathway; Xenobiotics"}
{"pert_id":"BRD-A93269281","pert_iname":"clopidogrel","canonical_smiles":"COC(=O)C(N1CCc2sccc2C1)c3ccccc3Cl","inchi_key":"GKTWGGQPFAXNFI-UHFFFAOYSA-N","target":"P2RY12","MOA":"Purinergic receptor antagonist","is_touchstone":0,"pubchem_cid":"2806","chembl_id":"CHEMBL1333662","molregno":757546,"PubChem_ID":2806,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"clopidogrel","MOAclue":"Purinergic receptor antagonist","mergeMOA":"Purinergic receptor antagonist","t_gn_sym":"CD40LG; CRP; CYP2B6; CYP3A5; DUSP2; P2RY1; P2RY12; SELP; VASP","mergeTargets":"P2RY12; CD40LG; CRP; CYP2B6; CYP3A5; DUSP2; P2RY1; SELP; VASP","Ntar":9,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; ADP signalling through P2Y purinoceptor 12; Adaptive Immune System; Aflatoxin activation and detoxification; Axon guidance; Biological oxidations; CYP2E1 reactions; Cell junction organization; Cell surface interactions at the vascular wall; Cell-Cell communication; Cell-extracellular matrix interactions; Class A/1 (Rhodopsin-like receptors); Classical antibody-mediated complement activation; Complement cascade; Creation of C4 and C2 activators; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Developmental Biology; Fatty acids; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Generation of second messenger molecules; Hemostasis; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Initial triggering of complement; Innate Immune System; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Negative regulation of MAPK pathway; Nervous system development; Nucleotide-like (purinergic) receptors; P2Y receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signal amplification; Signaling by GPCR; Signaling by ROBO receptors; TCR signaling; TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway; TNFR2 non-canonical NF-kB pathway; Xenobiotics"}
{"pert_id":"BRD-A81177136","pert_iname":"KN-62","canonical_smiles":"CN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N4CCN(CC4)c5ccccc5)S(=O)(=O)c6cccc7cnccc67","inchi_key":"RJVLFQBBRSMWHX-UHFFFAOYSA-N","target":"P2RX7; CAMK2A","MOA":"Purinergic receptor antagonist; Calcium/calmodulin dependent protein kinase inhibitor","is_touchstone":1,"pubchem_cid":"3838","chembl_id":"CHEMBL130321","molregno":216155,"PubChem_ID":3838,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KN-62","MOAclue":"Calcium-calmodulin dependent protein kinase inhibitor; Purinergic receptor antagonist","mergeMOA":"Purinergic receptor antagonist; Calcium/calmodulin dependent protein kinase inhibitor; Calcium-calmodulin dependent protein kinase inhibitor","t_gn_sym":"AKT1; CAMK2A; CHEK1; LCK; MAPK11; MAPK12; MAPK14; MAPK8; P2RX7; PRKCA; ROCK1; RPS6KB1; SGK1","mergeTargets":"P2RX7; CAMK2A; AKT1; CHEK1; LCK; MAPK11; MAPK12; MAPK14; MAPK8; PRKCA; ROCK1; RPS6KB1; SGK1","Ntar":13,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Acetylcholine regulates insulin secretion; Activation of ATR in response to replication stress; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of BIM and translocation to mitochondria; Activation of BMF and translocation to mitochondria; Activation of NMDA receptors and postsynaptic events; Activation of PPARGC1A (PGC-1alpha) by phosphorylation; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Assembly and cell surface presentation of NMDA receptors; Axon guidance; Beta-catenin independent WNT signaling; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD163 mediating an anti-inflammatory response; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CD28 dependent Vav1 pathway; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CTLA4 inhibitory signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cell death signalling via NRAGE, NRIF and NADE; Cell recruitment (pro-inflammatory response); Cell surface interactions at the vascular wall; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Constitutive Signaling by AKT1 E17K in Cancer; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DAG and IP3 signaling; DAP12 interactions; DAP12 signaling; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DSCAM interactions; Deactivation of the beta-catenin transactivating complex; Death Receptor Signalling; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Disinhibition of SNARE formation; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downstream TCR signaling; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERK/MAPK targets; ESR-mediated signaling; Elevation of cytosolic Ca2+ levels; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; FLT3 Signaling; FLT3 signaling through SRC family kinases; FOXO-mediated transcription; Fc epsilon receptor (FCERI) signaling; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G-protein mediated events; G1/S DNA Damage Checkpoints; G1/S Transition; G2/M Checkpoints; G2/M DNA damage checkpoint; GPCR downstream signalling; GPVI-mediated activation cascade; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generation of second messenger molecules; Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HIV Infection; HSF1-dependent transactivation; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Host Interactions of HIV factors; HuR (ELAVL1) binds and stabilizes mRNA; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Inflammasomes; Innate Immune System; Integration of energy metabolism; Integrin signaling; Interferon Signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Interleukin-38 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; KSRP (KHSRP) binds and destabilizes mRNA; Killing mechanisms; Leishmania infection; Leishmania parasite growth and survival; Long-term potentiation; M Phase; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Mitotic G1 phase and G1/S transition; Mitotic Prophase; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NGF-stimulated transcription; NOD1/2 Signaling Pathway; NRAGE signals death through JNK; NRIF signals cell death from the nucleus; Nef Mediated CD4 Down-regulation; Nef and signal transduction; Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters; Negative regulation of MAPK pathway; Negative regulation of NMDA receptor-mediated neuronal transmission; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Nuclear Events (kinase and transcription factor activation); Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Oncogenic MAPK signaling; Opioid Signalling; Organelle biogenesis and maintenance; Oxidative Stress Induced Senescence; PCP/CE pathway; PD-1 signaling; PECAM1 interactions; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLC beta mediated events; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phase 0 - rapid depolarisation; Phosphorylation of CD3 and TCR zeta chains; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet homeostasis; Platelet sensitization by LDL; Post NMDA receptor activation events; Potential therapeutics for SARS; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Programmed Cell Death; Purinergic signaling in leishmaniasis infection; RAB GEFs exchange GTP for GDP on RABs; RAF activation; RAF/MAP kinase cascade; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate ROCKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RNA Polymerase II Transcription; RND3 GTPase cycle; ROBO receptors bind AKAP5; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Ras activation upon Ca2+ influx through NMDA receptor; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of KIT signaling; Regulation of MECP2 expression and activity; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of insulin secretion; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; S Phase; SARS-CoV Infections; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Sensory Perception; Signal Transduction; Signal amplification; Signaling by BRAF and RAF1 fusions; Signaling by ERBB2; Signaling by GPCR; Signaling by Interleukins; Signaling by KIT in disease; Signaling by NOTCH; Signaling by NOTCH4; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Signalling to RAS; Stimuli-sensing channels; Syndecan interactions; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The NLRP3 inflammasome; The phototransduction cascade; The role of Nef in HIV-1 replication and disease pathogenesis; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by E2F6; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Translocation of ZAP-70 to Immunological synapse; Transmission across Chemical Synapses; Transport of small molecules; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Unblocking of NMDA receptors, glutamate binding and activation; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Visual phototransduction; WNT5:FZD7-mediated leishmania damping; WNT5A-dependent internalization of FZD4; activated TAK1 mediates p38 MAPK activation; eNOS activation; mTORC1-mediated signalling; p38MAPK events; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint; p75 NTR receptor-mediated signalling"}
{"pert_id":"BRD-K36324071","pert_iname":"NF-449","canonical_smiles":"OS(=O)(=O)c1ccc(NC(=O)c2cc(NC(=O)Nc3cc(cc(c3)C(=O)Nc3ccc(c(c3)S(O)(=O)=O)S(O)(=O)=O)C(=O)Nc3ccc(c(c3)S(O)(=O)=O)S(O)(=O)=O)cc(c2)C(=O)Nc2ccc(c(c2)S(O)(=O)=O)S(O)(=O)=O)cc1S(O)(=O)=O","inchi_key":"CPISLWFLHGUZHF-UHFFFAOYSA-N","target":"P2RX1","MOA":"Purinergic receptor antagonist","is_touchstone":1,"pubchem_cid":"5312111","NameAliasMer":"NF-449","MOAclue":"Purinergic receptor antagonist","mergeMOA":"Purinergic receptor antagonist","t_gn_sym":"P2RX1","mergeTargets":"P2RX1","Ntar":1,"isLAD":false,"Target_pathway":"Elevation of cytosolic Ca2+ levels; Hemostasis; Immune System; Innate Immune System; Neutrophil degranulation; Platelet calcium homeostasis; Platelet homeostasis"}
{"pert_id":"BRD-A83029242","pert_iname":"prasugrel","canonical_smiles":"CC(=O)Oc1cc2CN(CCc2s1)C(C(=O)C1CC1)c1ccccc1F","inchi_key":"DTGLZDAWLRGWQN-UHFFFAOYSA-N","target":"P2RY12","MOA":"Purinergic receptor antagonist","NameAliasMer":"prasugrel","mergeMOA":"Purinergic receptor antagonist","t_gn_sym":"P2RY1; P2RY12","mergeTargets":"P2RY12; P2RY1","Ntar":2,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; ADP signalling through P2Y purinoceptor 12; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Nucleotide-like (purinergic) receptors; P2Y receptors; Platelet activation, signaling and aggregation; Signal Transduction; Signal amplification; Signaling by GPCR"}
{"pert_id":"BRD-K44974079","pert_iname":"ticagrelor","canonical_smiles":"CCCSc1nc(N[C@@H]2C[C@@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@H](O)[C@H]3O)c2n1","inchi_key":"OEKWJQXRCDYSHL-MGXMICMRSA-N","target":"P2RY12","MOA":"Purinergic receptor antagonist","NameAliasMer":"ticagrelor","mergeMOA":"Purinergic receptor antagonist","t_gn_sym":"P2RY1; P2RY12","mergeTargets":"P2RY12; P2RY1","Ntar":2,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; ADP signalling through P2Y purinoceptor 12; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Nucleotide-like (purinergic) receptors; P2Y receptors; Platelet activation, signaling and aggregation; Signal Transduction; Signal amplification; Signaling by GPCR"}
{"pert_id":"BRD-K00603606","pert_iname":"ticlopidine","canonical_smiles":"Clc1ccccc1CN1CCc2sccc2C1","inchi_key":"PHWBOXQYWZNQIN-UHFFFAOYSA-N","target":"P2RY12","MOA":"Purinergic receptor antagonist","is_touchstone":1,"pubchem_cid":"5472","chembl_id":"CHEMBL833","molregno":60319,"PubChem_ID":5472,"DrugBank_ID":"DB00208","pref_name":"TICLOPIDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1991,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"availability_type":1,"indication_class":"Inhibitor (platelet)","withdrawn_flag":0,"NameAliasMer":"ticlopidine","MOAclue":"Purinergic receptor antagonist","mergeMOA":"Purinergic receptor antagonist","t_gn_sym":"ADAMTS13; CYP2B6; ITGA2B; P2RY1; P2RY12; PF4; PPBP; SERPINC1; VWF","mergeTargets":"P2RY12; ADAMTS13; CYP2B6; ITGA2B; P2RY1; PF4; PPBP; SERPINC1; VWF","Ntar":9,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; ADP signalling through P2Y purinoceptor 12; Axon guidance; Biological oxidations; CYP2E1 reactions; Cell surface interactions at the vascular wall; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Common Pathway of Fibrin Clot Formation; Cytochrome P450 - arranged by substrate type; Defective B3GALTL causes Peters-plus syndrome (PpS); Defective F8 binding to von Willebrand factor; Defective F8 cleavage by thrombin; Defective factor VIII causes hemophilia A; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Developmental Biology; Disease; Diseases associated with O-glycosylation of proteins; Diseases of glycosylation; Diseases of hemostasis; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; ECM proteoglycans; Extracellular matrix organization; Fatty acids; Formation of Fibrin Clot (Clotting Cascade); G alpha (i) signalling events; G alpha (q) signalling events; GP1b-IX-V activation signalling; GPCR downstream signalling; GPCR ligand binding; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Innate Immune System; Integrin cell surface interactions; Integrin signaling; Intrinsic Pathway of Fibrin Clot Formation; L1CAM interactions; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of proteins; Nervous system development; Neutrophil degranulation; Nucleotide-like (purinergic) receptors; O-glycosylation of TSR domain-containing proteins; O-linked glycosylation; Oncogenic MAPK signaling; P2Y receptors; Paradoxical activation of RAF signaling by kinase inactive BRAF; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet Adhesion to exposed collagen; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signal amplification; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Transcriptional regulation by RUNX1; Xenobiotics; p130Cas linkage to MAPK signaling for integrins"}
{"pert_id":"BRD-K58938839","pert_iname":"cyclopamine","canonical_smiles":"C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@@]31CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C","inchi_key":"QASFUMOKHFSJGL-LAFRSMQTSA-N","target":"SMO","MOA":"Smoothened receptor antagonist","is_touchstone":1,"pubchem_cid":"44118238","NameAliasMer":"cyclopamine","MOAclue":"Smoothened receptor antagonist","mergeMOA":"Smoothened receptor antagonist","t_gn_sym":"DHH; IHH; PTCH1; SMO","mergeTargets":"SMO; DHH; IHH; PTCH1","Ntar":4,"isLAD":false,"Target_pathway":"Activation of SMO; BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cilium Assembly; Class B/2 (Secretin family receptors); Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; GLI proteins bind promoters of Hh responsive genes to promote transcription; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HHAT G278V doesn't palmitoylate Hh-Np; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hh mutants abrogate ligand secretion; Ligand-receptor interactions; Organelle biogenesis and maintenance; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; Release of Hh-Np from the secreting cell; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transcriptional regulation by RUNX2; Transcriptional regulation of testis differentiation"}
{"pert_id":"BRD-A02333338","pert_iname":"cyclopamine","canonical_smiles":"CC1C2NC[C@@H](C)C[C@H]2O[C@@]31CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C","inchi_key":"QASFUMOKHFSJGL-ACLNMQFHSA-N","target":"SMO","MOA":"Smoothened receptor antagonist","is_touchstone":1,"pubchem_cid":"44118238","NameAliasMer":"cyclopamine","MOAclue":"Smoothened receptor antagonist","mergeMOA":"Smoothened receptor antagonist","t_gn_sym":"DHH; IHH; PTCH1; SMO","mergeTargets":"SMO; DHH; IHH; PTCH1","Ntar":4,"isLAD":false,"Target_pathway":"Activation of SMO; BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cilium Assembly; Class B/2 (Secretin family receptors); Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; GLI proteins bind promoters of Hh responsive genes to promote transcription; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HHAT G278V doesn't palmitoylate Hh-Np; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hh mutants abrogate ligand secretion; Ligand-receptor interactions; Organelle biogenesis and maintenance; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; Release of Hh-Np from the secreting cell; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transcriptional regulation by RUNX2; Transcriptional regulation of testis differentiation"}
{"pert_id":"BRD-K40302533","pert_iname":"PF-5274857","canonical_smiles":"Cc1cnc(c(C)c1)-c1cc(ncc1Cl)N1CCN(CC1)C(=O)CCS(C)(=O)=O","inchi_key":"BBVNTTZIOTWDSV-UHFFFAOYSA-N","target":"SMO","MOA":"Smoothened receptor antagonist","NameAliasMer":"PF-5274857","mergeMOA":"Smoothened receptor antagonist","mergeTargets":"SMO","Ntar":1,"isLAD":false,"Target_pathway":"Activation of SMO; BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cilium Assembly; Class B/2 (Secretin family receptors); GPCR ligand binding; Hedgehog 'off' state; Hedgehog 'on' state; Organelle biogenesis and maintenance; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog"}
{"pert_id":"BRD-K99741577","pert_iname":"SANT-1","canonical_smiles":"Cc1nn(c(C)c1C=NN1CCN(Cc2ccccc2)CC1)-c1ccccc1","inchi_key":"FOORCIAZMIWALX-JJIBRWJFSA-N","target":"SHH; SMO","MOA":"Smoothened receptor antagonist","is_touchstone":1,"pubchem_cid":"6878030","chembl_id":"CHEMBL515916","molregno":460024,"PubChem_ID":6878030,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SANT-1","MOAclue":"Smoothened receptor antagonist","mergeMOA":"Smoothened receptor antagonist","t_gn_sym":"DHH; IHH; PTCH1; SMO","mergeTargets":"SHH; SMO; DHH; IHH; PTCH1","Ntar":5,"isLAD":false,"Target_pathway":"Activation of SMO; BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cilium Assembly; Class B/2 (Secretin family receptors); Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; GLI proteins bind promoters of Hh responsive genes to promote transcription; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HHAT G278V doesn't palmitoylate Hh-Np; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hh mutants abrogate ligand secretion; Hh mutants are degraded by ERAD; Ligand-receptor interactions; Organelle biogenesis and maintenance; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; Release of Hh-Np from the secreting cell; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transcriptional regulation by RUNX2; Transcriptional regulation of testis differentiation"}
{"pert_id":"BRD-K83637872","pert_iname":"SANT-1","canonical_smiles":"Cc1nn(c(C)c1C=NN2CCN(Cc3ccccc3)CC2)c4ccccc4","inchi_key":"FOORCIAZMIWALX-UHFFFAOYSA-N","target":"SHH; SMO","MOA":"Smoothened receptor antagonist","is_touchstone":1,"pubchem_cid":"6878030","chembl_id":"CHEMBL515916","molregno":460024,"PubChem_ID":6878030,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SANT-1","MOAclue":"Smoothened receptor antagonist","mergeMOA":"Smoothened receptor antagonist","t_gn_sym":"DHH; IHH; PTCH1; SMO","mergeTargets":"SHH; SMO; DHH; IHH; PTCH1","Ntar":5,"isLAD":false,"Target_pathway":"Activation of SMO; BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cilium Assembly; Class B/2 (Secretin family receptors); Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; GLI proteins bind promoters of Hh responsive genes to promote transcription; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HHAT G278V doesn't palmitoylate Hh-Np; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hh mutants abrogate ligand secretion; Hh mutants are degraded by ERAD; Ligand-receptor interactions; Organelle biogenesis and maintenance; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; Release of Hh-Np from the secreting cell; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transcriptional regulation by RUNX2; Transcriptional regulation of testis differentiation"}
{"pert_id":"BRD-K35781423","pert_iname":"SANT-2","canonical_smiles":"CCOc1cc(cc(OCC)c1OCC)C(=O)Nc1ccc(Cl)c(c1)-c1nc2ccccc2[nH]1","inchi_key":"VQOJFGFKIVFMDH-UHFFFAOYSA-N","target":"SHH; SMO","MOA":"Smoothened receptor antagonist","NameAliasMer":"SANT-2","mergeMOA":"Smoothened receptor antagonist","mergeTargets":"SHH; SMO","Ntar":2,"isLAD":false,"Target_pathway":"Activation of SMO; BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cilium Assembly; Class B/2 (Secretin family receptors); Disease; Diseases of signal transduction by growth factor receptors and second messengers; GPCR ligand binding; HHAT G278V doesn't palmitoylate Hh-Np; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hh mutants abrogate ligand secretion; Hh mutants are degraded by ERAD; Ligand-receptor interactions; Organelle biogenesis and maintenance; Release of Hh-Np from the secreting cell; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog"}
{"pert_id":"BRD-K50498985","pert_iname":"taladegib","canonical_smiles":"CN(C1CCN(CC1)c1nnc(-c2ccnn2C)c2ccccc12)C(=O)c1ccc(F)cc1C(F)(F)F","inchi_key":"SZBGQDXLNMELTB-UHFFFAOYSA-N","target":"IHH; DHH; SMO","MOA":"Smoothened receptor antagonist","NameAliasMer":"taladegib","mergeMOA":"Smoothened receptor antagonist","mergeTargets":"IHH; DHH; SMO","Ntar":3,"isLAD":false,"Target_pathway":"Activation of SMO; BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cilium Assembly; Class B/2 (Secretin family receptors); Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HHAT G278V doesn't palmitoylate Hh-Np; Hedgehog 'off' state; Hedgehog 'on' state; Hedgehog ligand biogenesis; Hh mutants abrogate ligand secretion; Ligand-receptor interactions; Organelle biogenesis and maintenance; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates chondrocyte maturation; Release of Hh-Np from the secreting cell; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transcriptional regulation by RUNX2; Transcriptional regulation of testis differentiation"}
{"pert_id":"BRD-K41298358","pert_iname":"tetraethylenepentamine","canonical_smiles":"NCCNCCNCCNCCN","inchi_key":"FAGUFWYHJQFNRV-UHFFFAOYSA-N","target":"SOD1; SOD2","MOA":"Superoxide dismutase inhibitor","is_touchstone":0,"pubchem_cid":"8197","chembl_id":"CHEMBL138297","molregno":231313,"PubChem_ID":8197,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tetraethylenepentamine","mergeMOA":"Superoxide dismutase inhibitor","mergeTargets":"SOD1; SOD2","Ntar":2,"isLAD":false,"Target_pathway":"Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Detoxification of Reactive Oxygen Species; Disease; Diseases of programmed cell death; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Mitochondrial biogenesis; Neurodegenerative Diseases; Organelle biogenesis and maintenance; Platelet activation, signaling and aggregation; Platelet degranulation; RNA Polymerase II Transcription; Response to elevated platelet cytosolic Ca2+; Signaling by Interleukins; Transcriptional activation of mitochondrial biogenesis"}
{"pert_id":"BRD-K09549677","pert_iname":"mibefradil","canonical_smiles":"COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C","inchi_key":"HBNPJJILLOYFJU-VMPREFPWSA-N","target":"CACNA1C; CACNA1I; CACNA1H; CACNA1G","MOA":"T-type calcium channel blocker","is_touchstone":0,"pubchem_cid":"5230270","chembl_id":"CHEMBL3706574","molregno":2038580,"PubChem_ID":5230270,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"mibefradil","MOAclue":"T-type calcium channel blocker","mergeMOA":"T-type calcium channel blocker","t_gn_sym":"ANO1; CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; CATSPER1; CATSPER2; CATSPER3; CATSPER4; CYP3A5; CYP3A7; SCN2A; SCN4A; SCN5A; SCN9A","mergeTargets":"CACNA1C; CACNA1I; CACNA1H; CACNA1G; ANO1; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; CATSPER1; CATSPER2; CATSPER3; CATSPER4; CYP3A5; CYP3A7; SCN2A; SCN4A; SCN5A; SCN9A","Ntar":22,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Aflatoxin activation and detoxification; Axon guidance; Biological oxidations; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Developmental Biology; Fertilization; Integration of energy metabolism; Interaction between L1 and Ankyrins; Ion channel transport; L1CAM interactions; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Reproduction; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sperm Motility And Taxes; Stimuli-sensing channels; Transmission across Chemical Synapses; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-A48631911","pert_iname":"mibefradil","canonical_smiles":"COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C","inchi_key":"HBNPJJILLOYFJU-UHFFFAOYSA-N","target":"CACNA1C; CACNA1I; CACNA1H; CACNA1G","MOA":"T-type calcium channel blocker","is_touchstone":0,"pubchem_cid":"5230270","chembl_id":"CHEMBL3706574","molregno":2038580,"PubChem_ID":5230270,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"mibefradil","MOAclue":"T-type calcium channel blocker","mergeMOA":"T-type calcium channel blocker","t_gn_sym":"ANO1; CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; CATSPER1; CATSPER2; CATSPER3; CATSPER4; CYP3A5; CYP3A7; SCN2A; SCN4A; SCN5A; SCN9A","mergeTargets":"CACNA1C; CACNA1I; CACNA1H; CACNA1G; ANO1; CACNA1D; CACNA1F; CACNA1S; CACNB1; CACNB2; CACNB3; CACNB4; CATSPER1; CATSPER2; CATSPER3; CATSPER4; CYP3A5; CYP3A7; SCN2A; SCN4A; SCN5A; SCN9A","Ntar":22,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Aflatoxin activation and detoxification; Axon guidance; Biological oxidations; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Developmental Biology; Fertilization; Integration of energy metabolism; Interaction between L1 and Ankyrins; Ion channel transport; L1CAM interactions; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Presynaptic depolarization and calcium channel opening; Regulation of insulin secretion; Reproduction; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sperm Motility And Taxes; Stimuli-sensing channels; Transmission across Chemical Synapses; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-A70998768","pert_iname":"pinaverium","canonical_smiles":"COc1cc(Br)c(C[N+]2(CCOCCC3CC[C@H]4C[C@@H]3C4(C)C)CCOCC2)cc1OC","inchi_key":"DDHUTBKXLWCZCO-GFUWAVFVSA-N","target":"CACNA1C","MOA":"T-type calcium channel blocker","NameAliasMer":"pinaverium","mergeMOA":"T-type calcium channel blocker","t_gn_sym":"CACNA1S","mergeTargets":"CACNA1C; CACNA1S","Ntar":2,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Regulation of insulin secretion"}
{"pert_id":"BRD-K20738689","pert_iname":"dazmegrel","canonical_smiles":"Cc1c(Cn2ccnc2)c2ccccc2n1CCC(O)=O","inchi_key":"DEQLGSOHGTZKFB-UHFFFAOYSA-N","target":"TBXAS1","MOA":"Thromboxane synthase inhibitor","NameAliasMer":"dazmegrel","mergeMOA":"Thromboxane synthase inhibitor","mergeTargets":"TBXAS1","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective TBXAS1 causes GHDD; Disease; Diseases of metabolism; Eicosanoids; Fatty acid metabolism; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K82767007","pert_iname":"dazoxiben","canonical_smiles":"OC(=O)c1ccc(OCCn2ccnc2)cc1","inchi_key":"XQGZSYKGWHUSDH-UHFFFAOYSA-N","target":"TBXAS1","MOA":"Thromboxane synthase inhibitor","NameAliasMer":"dazoxiben","mergeMOA":"Thromboxane synthase inhibitor","t_gn_sym":"TBXAS1","mergeTargets":"TBXAS1","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective TBXAS1 causes GHDD; Disease; Diseases of metabolism; Eicosanoids; Fatty acid metabolism; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K53061490","pert_iname":"ozagrel","canonical_smiles":"OC(=O)C=Cc1ccc(Cn2ccnc2)cc1","inchi_key":"SHZKQBHERIJWAO-AATRIKPKSA-N","target":"TBXAS1","MOA":"Thromboxane synthase inhibitor","is_touchstone":1,"pubchem_cid":"5282440","chembl_id":"CHEMBL11662","molregno":9623,"PubChem_ID":5282440,"DrugBank_ID":"DB12017","pref_name":"OZAGREL","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-grel","usan_stem_definition":"platelet aggregation inhibitors","withdrawn_flag":0,"mechanism_of_action":"Thromboxane-A synthase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"ozagrel","MOAclue":"Thromboxane synthase inhibitor","mergeMOA":"Thromboxane synthase inhibitor; Thromboxane-A synthase inhibitor","t_gn_sym":"TBXAS1","mergeTargets":"TBXAS1","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective TBXAS1 causes GHDD; Disease; Diseases of metabolism; Eicosanoids; Fatty acid metabolism; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K19525698","pert_iname":"ozagrel","canonical_smiles":"OC(=O)C=Cc1ccc(Cn2ccnc2)cc1","inchi_key":"SHZKQBHERIJWAO-UHFFFAOYSA-N","target":"TBXAS1","MOA":"Thromboxane synthase inhibitor","is_touchstone":1,"pubchem_cid":"5282440","chembl_id":"CHEMBL11662","molregno":9623,"PubChem_ID":5282440,"DrugBank_ID":"DB12017","pref_name":"OZAGREL","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-grel","usan_stem_definition":"platelet aggregation inhibitors","withdrawn_flag":0,"mechanism_of_action":"Thromboxane-A synthase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"ozagrel","MOAclue":"Thromboxane synthase inhibitor","mergeMOA":"Thromboxane synthase inhibitor; Thromboxane-A synthase inhibitor","t_gn_sym":"TBXAS1","mergeTargets":"TBXAS1","Ntar":1,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective TBXAS1 causes GHDD; Disease; Diseases of metabolism; Eicosanoids; Fatty acid metabolism; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}
{"pert_id":"BRD-K67277431","pert_iname":"picotamide","canonical_smiles":"COc1ccc(cc1C(=O)NCc1cccnc1)C(=O)NCc1cccnc1","inchi_key":"KYWCWBXGRWWINE-UHFFFAOYSA-N","target":"TBXA2R","MOA":"Thromboxane synthase inhibitor; Thromboxane receptor antagonist","is_touchstone":1,"pubchem_cid":"4814","chembl_id":"CHEMBL1257015","molregno":706010,"PubChem_ID":4814,"DrugBank_ID":"DB13327","pref_name":"PICOTAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"picotamide","MOAclue":"Thromboxane receptor antagonist; Thromboxane synthase inhibitor","mergeMOA":"Thromboxane synthase inhibitor; Thromboxane receptor antagonist","t_gn_sym":"PPBP; TBXA2R; TBXAS1","mergeTargets":"TBXA2R; PPBP; TBXAS1","Ntar":3,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Defective TBXAS1 causes GHDD; Disease; Diseases of metabolism; Eicosanoid ligand-binding receptors; Eicosanoids; Fatty acid metabolism; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Immune System; Innate Immune System; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Neutrophil degranulation; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Prostanoid ligand receptors; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signal amplification; Signaling by GPCR; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Thromboxane signalling through TP receptor"}
{"pert_id":"BRD-K34437622","pert_iname":"5-FP","canonical_smiles":"Oc1ncc(F)cn1","inchi_key":"HPABFFGQPLJKBP-UHFFFAOYSA-N","target":"TYMS","MOA":"Thymidylate synthase inhibitor","is_touchstone":1,"pubchem_cid":"101498","NameAliasMer":"5-FP","mergeMOA":"Thymidylate synthase inhibitor","mergeTargets":"TYMS","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-K11630072","pert_iname":"carmofur","canonical_smiles":"CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O","inchi_key":"AOCCBINRVIKJHY-UHFFFAOYSA-N","target":"TYMS","MOA":"Thymidylate synthase inhibitor","is_touchstone":1,"pubchem_cid":"2577","chembl_id":"CHEMBL460499","molregno":454374,"PubChem_ID":2577,"DrugBank_ID":"DB09010","pref_name":"CARMOFUR","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"carmofur","MOAclue":"Thymidylate synthase inhibitor","mergeMOA":"Thymidylate synthase inhibitor","t_gn_sym":"TYMS","mergeTargets":"TYMS","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-K83057217","pert_iname":"doxifluridine","canonical_smiles":"C[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O","inchi_key":"ZWAOHEXOSAUJHY-YQHTUYAKSA-N","target":"TYMS","MOA":"Thymidylate synthase inhibitor","NameAliasMer":"doxifluridine","mergeMOA":"Thymidylate synthase inhibitor","mergeTargets":"TYMS","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-A68537732","pert_iname":"doxifluridine","canonical_smiles":"C[C@H]1OC(C(O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O","inchi_key":"ZWAOHEXOSAUJHY-IRKUJEHTSA-N","target":"TYMS","MOA":"Thymidylate synthase inhibitor","NameAliasMer":"doxifluridine","mergeMOA":"Thymidylate synthase inhibitor","mergeTargets":"TYMS","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-K99383816","pert_iname":"ftorafur","canonical_smiles":"Fc1cn([C@H]2CCCO2)c(=O)[nH]c1=O","inchi_key":"WFWLQNSHRPWKFK-ZCFIWIBFSA-N","target":"TYMS","MOA":"Thymidylate synthase inhibitor","NameAliasMer":"ftorafur","mergeMOA":"Thymidylate synthase inhibitor","mergeTargets":"TYMS","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-K32842773","pert_iname":"pemetrexed","canonical_smiles":"Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2[nH]1","inchi_key":"WBXPDJSOTKVWSJ-ZDUSSCGKSA-N","target":"DHFR; GART; TYMS","MOA":"Thymidylate synthase inhibitor; Dihydrofolate reductase inhibitor","NameAliasMer":"pemetrexed","mergeMOA":"Thymidylate synthase inhibitor; Dihydrofolate reductase inhibitor","t_gn_sym":"ATIC; DHFR; FOLR2; GART; TYMS","mergeTargets":"DHFR; GART; TYMS; ATIC; FOLR2","Ntar":5,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Disease; Diseases of signal transduction by growth factor receptors and second messengers; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of cofactors; Metabolism of folate and pterines; Metabolism of nucleotides; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; Nucleobase biosynthesis; Post-translational modification: synthesis of GPI-anchored proteins; Post-translational protein modification; Purine ribonucleoside monophosphate biosynthesis; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation"}
{"pert_id":"BRD-K55395145","pert_iname":"pemetrexed","canonical_smiles":"Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1","inchi_key":"WBXPDJSOTKVWSJ-CYBMUJFWSA-N","target":"DHFR; GART; TYMS","MOA":"Thymidylate synthase inhibitor; Dihydrofolate reductase inhibitor","NameAliasMer":"pemetrexed","mergeMOA":"Thymidylate synthase inhibitor; Dihydrofolate reductase inhibitor","t_gn_sym":"ATIC; DHFR; FOLR2; GART; TYMS","mergeTargets":"DHFR; GART; TYMS; ATIC; FOLR2","Ntar":5,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Disease; Diseases of signal transduction by growth factor receptors and second messengers; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of cofactors; Metabolism of folate and pterines; Metabolism of nucleotides; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; Nucleobase biosynthesis; Post-translational modification: synthesis of GPI-anchored proteins; Post-translational protein modification; Purine ribonucleoside monophosphate biosynthesis; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation"}
{"pert_id":"BRD-K89839824","pert_iname":"raltitrexed","canonical_smiles":"CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O","inchi_key":"IVTVGDXNLFLDRM-HNNXBMFYSA-N","target":"TYMS","MOA":"Thymidylate synthase inhibitor","is_touchstone":1,"pubchem_cid":"104758","NameAliasMer":"raltitrexed","MOAclue":"Thymidylate synthase inhibitor","mergeMOA":"Thymidylate synthase inhibitor","t_gn_sym":"FPGS; TYMS","mergeTargets":"TYMS; FPGS","Ntar":2,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of folate and pterines; Metabolism of nucleotides; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-A79903587","pert_iname":"tegafur","canonical_smiles":"Fc1cn(C2CCCO2)c(=O)[nH]c1=O","inchi_key":"WFWLQNSHRPWKFK-UHFFFAOYSA-N","target":"TYMS","MOA":"Thymidylate synthase inhibitor","is_touchstone":1,"pubchem_cid":"5386","chembl_id":"CHEMBL20883","molregno":24522,"PubChem_ID":5386,"DrugBank_ID":"DB09256","pref_name":"TEGAFUR","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1979,"availability_type":-1,"indication_class":"Antineoplastic","withdrawn_flag":0,"NameAliasMer":"tegafur","MOAclue":"Thymidylate synthase inhibitor","mergeMOA":"Thymidylate synthase inhibitor","t_gn_sym":"CEACAM5; DPYD; TYMP; TYMS","mergeTargets":"TYMS; CEACAM5; DPYD; TYMP","Ntar":4,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; Cell surface interactions at the vascular wall; G1/S Transition; G1/S-Specific Transcription; Hemostasis; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Metabolism of proteins; Mitotic G1 phase and G1/S transition; Nucleobase catabolism; Nucleotide salvage; Post-translational modification: synthesis of GPI-anchored proteins; Post-translational protein modification; Pyrimidine catabolism; Pyrimidine salvage"}
{"pert_id":"BRD-K03243820","pert_iname":"trifluridine","canonical_smiles":"OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F","inchi_key":"VSQQQLOSPVPRAZ-RRKCRQDMSA-N","target":"TYMS","MOA":"Thymidylate synthase inhibitor; DNA directed DNA polymerase inhibitor","is_touchstone":0,"pubchem_cid":"6256","chembl_id":"CHEMBL1129","molregno":169321,"PubChem_ID":6256,"DrugBank_ID":"DB00432","pref_name":"TRIFLURIDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1980,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1977,"availability_type":1,"usan_stem":"-uridine","usan_stem_definition":"antivirals, antineoplastics (uridine derivatives)","indication_class":"Antiviral (ophthalmic)","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Virustatic antimetabolites; recent studies indicate its role as an anti-cancer (pmid: 6436227, 18600528)","NameAliasMer":"trifluridine","mergeMOA":"Thymidylate synthase inhibitor; DNA directed DNA polymerase inhibitor; DNA inhibitor","t_gn_sym":"TYMS","mergeTargets":"TYMS","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-A64485570","pert_iname":"trifluridine","canonical_smiles":"OC[C@H]1OC(C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F","inchi_key":"VSQQQLOSPVPRAZ-GFCOJPQKSA-N","target":"TYMS","MOA":"Thymidylate synthase inhibitor; DNA directed DNA polymerase inhibitor","is_touchstone":0,"pubchem_cid":"6256","chembl_id":"CHEMBL1129","molregno":169321,"PubChem_ID":6256,"DrugBank_ID":"DB00432","pref_name":"TRIFLURIDINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1980,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1977,"availability_type":1,"usan_stem":"-uridine","usan_stem_definition":"antivirals, antineoplastics (uridine derivatives)","indication_class":"Antiviral (ophthalmic)","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Virustatic antimetabolites; recent studies indicate its role as an anti-cancer (pmid: 6436227, 18600528)","NameAliasMer":"trifluridine","mergeMOA":"Thymidylate synthase inhibitor; DNA directed DNA polymerase inhibitor; DNA inhibitor","t_gn_sym":"TYMS","mergeTargets":"TYMS","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-K58262659","pert_iname":"doxifluridine","canonical_smiles":"C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O","inchi_key":"ZWAOHEXOSAUJHY-ZIYNGMLESA-N","target":"TYMS","MOA":"Thymidylate synthase inhibitor","NameAliasMer":"doxifluridine","mergeMOA":"Thymidylate synthase inhibitor","mergeTargets":"TYMS","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition"}
{"pert_id":"BRD-K86682249","pert_iname":"BRD-K86682249","canonical_smiles":"OC(=O)c1ccccc1c2ccc(C=c3sc4nc5cc(Br)cnc5n4c3=O)o2","inchi_key":"NMLOLMOZTQCQJF-UHFFFAOYSA-N","target":"PTPN1","MOA":"Tyrosine phosphatase inhibitor","is_touchstone":0,"pubchem_cid":"2861757","chembl_id":"CHEMBL1303509","molregno":727393,"PubChem_ID":2861757,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K86682249","mergeMOA":"Tyrosine phosphatase inhibitor","mergeTargets":"PTPN1","Ntar":1,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; Hemostasis; Immune System; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of MET activity; PTK6 Down-Regulation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RNA Polymerase II Transcription; Regulation of IFNA signaling; Regulation of IFNG signaling; Signal Transduction; Signaling by MET; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A22713669","pert_iname":"BVT-948","canonical_smiles":"CC1(C)C2C(=NC1=O)c3ccccc3C(=O)C2=O","inchi_key":"AJVXVYTVAAWZAP-UHFFFAOYSA-N","target":"PTPN1; PTPN2; PTPN11","MOA":"Tyrosine phosphatase inhibitor","is_touchstone":1,"pubchem_cid":"6604934","NameAliasMer":"BVT-948","MOAclue":"Tyrosine phosphatase inhibitor","mergeMOA":"Tyrosine phosphatase inhibitor","t_gn_sym":"PTPN1; PTPN11; PTPN2","mergeTargets":"PTPN1; PTPN2; PTPN11","Ntar":3,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FRS2 and FRS3; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Adaptive Immune System; Axon guidance; CTLA4 inhibitory signaling; Cell surface interactions at the vascular wall; Cell-Cell communication; Constitutive Signaling by Aberrant PI3K in Cancer; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream signal transduction; Downstream signaling of activated FGFR1; Downstream signaling of activated FGFR2; Downstream signaling of activated FGFR3; Downstream signaling of activated FGFR4; FLT3 Signaling; FLT3 signaling in disease; FRS-mediated FGFR1 signaling; FRS-mediated FGFR2 signaling; FRS-mediated FGFR3 signaling; FRS-mediated FGFR4 signaling; GAB1 signalosome; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin-1 family signaling; Interleukin-20 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-37 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; MECP2 regulates neuronal receptors and channels; MET activates PTPN11; MyD88-independent TLR4 cascade; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; Netrin mediated repulsion signals; Netrin-1 signaling; PD-1 signaling; PECAM1 interactions; PI-3K cascade:FGFR1; PI-3K cascade:FGFR2; PI-3K cascade:FGFR3; PI-3K cascade:FGFR4; PI3K Cascade; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTK6 Down-Regulation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Prolactin receptor signaling; RAF-independent MAPK1/3 activation; RET signaling; RNA Polymerase II Transcription; Regulation of IFNA signaling; Regulation of IFNG signaling; Regulation of RUNX1 Expression and Activity; STAT5 Activation; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signal regulatory protein family interactions; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by FLT3 ITD and TKD mutants; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by Leptin; Signaling by MET; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PDGF; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Spry regulation of FGF signaling; TRIF(TICAM1)-mediated TLR4 signaling; Tie2 Signaling; Toll Like Receptor 4 (TLR4) Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by MECP2; Transcriptional regulation by RUNX1"}
{"pert_id":"BRD-K60274257","pert_iname":"dephostatin","canonical_smiles":"CN([N+][O-])c1cc(O)ccc1O","inchi_key":"HCJOLYFWJWJPTJ-UHFFFAOYSA-N","target":"PTPN1; PTPN6","MOA":"Tyrosine phosphatase inhibitor","is_touchstone":1,"pubchem_cid":"2990","chembl_id":"CHEMBL269733","molregno":963,"PubChem_ID":2990,"pref_name":"DEPHOSTATIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"dephostatin","MOAclue":"Tyrosine phosphatase inhibitor","mergeMOA":"Tyrosine phosphatase inhibitor","t_gn_sym":"PTPN1; PTPN6","mergeTargets":"PTPN1; PTPN6","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen activates B Cell Receptor (BCR) leading to generation of second messengers; CD22 mediated BCR regulation; Cell surface interactions at the vascular wall; Cell-Cell communication; Costimulation by the CD28 family; Cytokine Signaling in Immune system; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; Hemostasis; Immune System; Innate Immune System; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-37 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of MET activity; Neutrophil degranulation; PD-1 signaling; PECAM1 interactions; PTK6 Down-Regulation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; RNA Polymerase II Transcription; Regulation of IFNA signaling; Regulation of IFNG signaling; Regulation of KIT signaling; Signal Transduction; Signal regulatory protein family interactions; Signaling by ALK; Signaling by Interleukins; Signaling by MET; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Signaling by the B Cell Receptor (BCR); Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K88849294","pert_iname":"lobaric-acid","canonical_smiles":"CCCCCc1c(C(=O)O)c(O)cc2OC(=O)c3c(cc(OC)cc3Oc12)C(=O)CCCC","inchi_key":"JHEWMLHQNRHTQX-UHFFFAOYSA-N","target":"PTPN1","MOA":"Tyrosine phosphatase inhibitor","is_touchstone":1,"pubchem_cid":"73157","chembl_id":"CHEMBL551842","molregno":561502,"PubChem_ID":73157,"pref_name":"LOBARIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"lobaric-acid","MOAclue":"Tyrosine phosphatase inhibitor","mergeMOA":"Tyrosine phosphatase inhibitor","t_gn_sym":"PTPN1","mergeTargets":"PTPN1","Ntar":1,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Gene expression (Transcription); Generic Transcription Pathway; Growth hormone receptor signaling; Hemostasis; Immune System; Integrin signaling; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of MET activity; PTK6 Down-Regulation; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RNA Polymerase II Transcription; Regulation of IFNA signaling; Regulation of IFNG signaling; Signal Transduction; Signaling by MET; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K18779551","pert_iname":"bifemelane","canonical_smiles":"CNCCCCOc1ccccc1Cc1ccccc1","inchi_key":"QSQQPMHPCBLLGX-UHFFFAOYSA-N","target":"MAOA; MAOB","MOA":"Acetylcholine release stimulant","is_touchstone":1,"pubchem_cid":"2377","chembl_id":"CHEMBL1192517","molregno":666467,"PubChem_ID":2377,"DrugBank_ID":"DB13550","pref_name":"BIFEMELANE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"bifemelane","MOAclue":"Acetylcholine release stimulant; Adrenergic transmitter uptake inhibitor; Reducing agent","mergeMOA":"Acetylcholine release stimulant; Adrenergic transmitter uptake inhibitor; Reducing agent","t_gn_sym":"SLC6A2","mergeTargets":"MAOA; MAOB; SLC6A2","Ntar":3,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Diseases of metabolism; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K56810756","pert_iname":"fomepizole","canonical_smiles":"Cc1cn[nH]c1","inchi_key":"RIKMMFOAQPJVMX-UHFFFAOYSA-N","target":"ADH1A; ADH1B; ADH1C","MOA":"Alcohol dehydrogenase inhibitor","is_touchstone":0,"pubchem_cid":"11957593","chembl_id":"CHEMBL1256285","molregno":705270,"PubChem_ID":11957593,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fomepizole","mergeMOA":"Alcohol dehydrogenase inhibitor","t_gn_sym":"ADH1A; ADH1B; ADH1C; CAT","mergeTargets":"ADH1A; ADH1B; ADH1C; CAT","Ntar":4,"isLAD":false,"Target_pathway":"Abacavir metabolism; Abacavir transport and metabolism; Biological oxidations; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Detoxification of Reactive Oxygen Species; Ethanol oxidation; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Innate Immune System; Metabolism; Neutrophil degranulation; Peroxisomal protein import; Phase I - Functionalization of compounds; Protein localization; RA biosynthesis pathway; RNA Polymerase II Transcription; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid"}
{"pert_id":"BRD-K55567017","pert_iname":"formononetin","canonical_smiles":"COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O","inchi_key":"HKQYGTCOTHHOMP-UHFFFAOYSA-N","target":"ADH1C","MOA":"Alcohol dehydrogenase inhibitor","NameAliasMer":"formononetin","mergeMOA":"Alcohol dehydrogenase inhibitor","mergeTargets":"ADH1C","Ntar":1,"isLAD":false,"Target_pathway":"Biological oxidations; Ethanol oxidation; Metabolism; Phase I - Functionalization of compounds; RA biosynthesis pathway; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid"}
{"pert_id":"BRD-K55301415","pert_iname":"abiraterone","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]34C)[C@@H]1CC=C2c1cccnc1","inchi_key":"GZOSMCIZMLWJML-CHCBBUOYSA-N","target":"CYP17A1","MOA":"Androgen biosynthesis inhibitor","is_touchstone":1,"pubchem_cid":"73707387","NameAliasMer":"abiraterone","MOAclue":"17,20 lyase inhibitor; Androgen biosynthesis inhibitor; Cytochrome P450 inhibitor; Steroid sulfatase inhibitor","mergeMOA":"Androgen biosynthesis inhibitor; 17,20 lyase inhibitor; Cytochrome P450 inhibitor; Steroid sulfatase inhibitor","t_gn_sym":"CYP11B1; CYP17A1","mergeTargets":"CYP17A1; CYP11B1","Ntar":2,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP11B1 causes AH4; Defective CYP17A1 causes AH5; Disease; Diseases of metabolism; Endogenous sterols; Glucocorticoid biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K50071428","pert_iname":"abiraterone","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1","inchi_key":"GZOSMCIZMLWJML-VJLLXTKPSA-N","target":"CYP17A1","MOA":"Androgen biosynthesis inhibitor","is_touchstone":1,"pubchem_cid":"73707387","NameAliasMer":"abiraterone","MOAclue":"17,20 lyase inhibitor; Androgen biosynthesis inhibitor; Cytochrome P450 inhibitor; Steroid sulfatase inhibitor","mergeMOA":"Androgen biosynthesis inhibitor; 17,20 lyase inhibitor; Cytochrome P450 inhibitor; Steroid sulfatase inhibitor","t_gn_sym":"CYP11B1; CYP17A1","mergeTargets":"CYP17A1; CYP11B1","Ntar":2,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Biological oxidations; Cytochrome P450 - arranged by substrate type; Defective CYP11B1 causes AH4; Defective CYP17A1 causes AH5; Disease; Diseases of metabolism; Endogenous sterols; Glucocorticoid biosynthesis; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K81074237","pert_iname":"azilsartan","canonical_smiles":"CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nc(=O)o[nH]1","inchi_key":"KGSXMPPBFPAXLY-UHFFFAOYSA-N","target":"AGTR1; AGTR2","MOA":"Angiotensin receptor antagonist","NameAliasMer":"azilsartan","mergeMOA":"Angiotensin receptor antagonist","mergeTargets":"AGTR1; AGTR2","Ntar":2,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-K84091759","pert_iname":"candesartan","canonical_smiles":"CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1","inchi_key":"HTQMVQVXFRQIKW-UHFFFAOYSA-N","target":"AGTR1","MOA":"Angiotensin receptor antagonist","is_touchstone":0,"pubchem_cid":"2541","chembl_id":"CHEMBL1016","molregno":116848,"PubChem_ID":2541,"DrugBank_ID":"DB13919","pref_name":"CANDESARTAN","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":-1,"usan_stem":"-sartan","usan_stem_definition":"angiotensin II receptor antagonists","indication_class":"Antihypertensive; Antagonist (angiotensin II receptor)","withdrawn_flag":0,"mechanism_of_action":"Type-1 angiotensin II receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"To overcome the poor absorption, the prodrug candesartan cilexetil was developed. During absorption in the gastrointestinal tract candesartan cilexetil is rapidly and completely hydrolyzed to candesartan. It inhibits selectively and noncompetitively,  angiotensin II receptor type1, thus preventing the actions of angiotensin II, such as constricting or squeezing arteries and veins, causing reduction in blood pressure without altering the heart rate.","NameAliasMer":"candesartan","MOAclue":"Angiotensin receptor antagonist","mergeMOA":"Angiotensin receptor antagonist; Type-1 angiotensin II receptor antagonist","t_gn_sym":"AGTR1; AGTR2; SERPINE1","mergeTargets":"AGTR1; AGTR2; SERPINE1","Ntar":3,"isLAD":false,"Target_pathway":"BMAL1:CLOCK,NPAS2 activates circadian gene expression; Cargo recognition for clathrin-mediated endocytosis; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Dissolution of Fibrin Clot; ECM proteoglycans; Extracellular matrix organization; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Membrane Trafficking; Peptide ligand-binding receptors; Platelet activation, signaling and aggregation; Platelet degranulation; RNA Polymerase II Transcription; Response to elevated platelet cytosolic Ca2+; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Signal Transduction; Signaling by GPCR; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Vesicle-mediated transport"}
{"pert_id":"BRD-A65671304","pert_iname":"candesartan-cilextil","canonical_smiles":"CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1","inchi_key":"GHOSNRCGJFBJIB-UHFFFAOYSA-N","target":"AGTR1","MOA":"Angiotensin receptor antagonist","is_touchstone":1,"pubchem_cid":"2540","chembl_id":"CHEMBL1014","molregno":116349,"PubChem_ID":2540,"DrugBank_ID":"DB00796","pref_name":"CANDESARTAN CILEXETIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1998,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"usan_stem":"-sartan","usan_stem_definition":"angiotensin II receptor antagonists","indication_class":"Antagonist (angiotensin II receptor); Antihypertensive","withdrawn_flag":0,"mechanism_of_action":"Type-1 angiotensin II receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"candesartan-cilextil","mergeMOA":"Angiotensin receptor antagonist; Type-1 angiotensin II receptor antagonist","mergeTargets":"AGTR1","Ntar":1,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-K67977190","pert_iname":"eprosartan","canonical_smiles":"CCCCc1ncc(C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O","inchi_key":"OROAFUQRIXKEMV-LDADJPATSA-N","target":"AGTR1","MOA":"Angiotensin receptor antagonist","is_touchstone":1,"pubchem_cid":"5281037","chembl_id":"CHEMBL813","molregno":54211,"PubChem_ID":5281037,"DrugBank_ID":"DB00876","pref_name":"EPROSARTAN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1994,"availability_type":1,"usan_stem":"-sartan","usan_stem_definition":"angiotensin II receptor antagonists","indication_class":"Antihypertensive","withdrawn_flag":0,"NameAliasMer":"eprosartan","MOAclue":"Angiotensin receptor antagonist","mergeMOA":"Angiotensin receptor antagonist","t_gn_sym":"AGTR1","mergeTargets":"AGTR1","Ntar":1,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-K60038276","pert_iname":"irbesartan","canonical_smiles":"CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1","inchi_key":"YOSHYTLCDANDAN-UHFFFAOYSA-N","target":"AGTR1","MOA":"Angiotensin receptor antagonist","is_touchstone":1,"pubchem_cid":"3749","chembl_id":"CHEMBL1513","molregno":421066,"PubChem_ID":3749,"DrugBank_ID":"DB01029","pref_name":"IRBESARTAN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1997,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1996,"availability_type":1,"usan_stem":"-sartan","usan_stem_definition":"angiotensin II receptor antagonists","indication_class":"Antihypertensive (angiotensin II receptor antagonist)","withdrawn_flag":0,"mechanism_of_action":"Type-1 angiotensin II receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"irbesartan","MOAclue":"Angiotensin receptor antagonist","mergeMOA":"Angiotensin receptor antagonist; Type-1 angiotensin II receptor antagonist","t_gn_sym":"AGTR1; CCL2; CYBA; CYP2C9; JUN; SLC10A1","mergeTargets":"AGTR1; CCL2; CYBA; CYP2C9; JUN; SLC10A1","Ntar":6,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Activation of the AP-1 family of transcription factors; Adaptive Immune System; Antigen processing-Cross presentation; Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CDC42 GTPase cycle; CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Cellular Senescence; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Cross-presentation of particulate exogenous antigens (phagosomes); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Detoxification of Reactive Oxygen Species; Developmental Biology; Disease; Diseases of programmed cell death; ESR-mediated signaling; Estrogen-dependent gene expression; FCERI mediated MAPK activation; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Infectious disease; Innate Immune System; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Killing mechanisms; Leishmania infection; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK6/MAPK4 signaling; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of steroids; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Neurodegenerative Diseases; Neutrophil degranulation; Oxidative Stress Induced Senescence; PERK regulates gene expression; PIP3 activates AKT signaling; PTEN Regulation; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Recycling of bile acids and salts; Regulation of PTEN gene transcription; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Unfolded Protein Response (UPR); VEGFA-VEGFR2 Pathway; Vesicle-mediated transport; WNT5:FZD7-mediated leishmania damping; Xenobiotics"}
{"pert_id":"BRD-K76205745","pert_iname":"losartan","canonical_smiles":"CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1","inchi_key":"PSIFNNKUMBGKDQ-UHFFFAOYSA-N","target":"AGTR1","MOA":"Angiotensin receptor antagonist","is_touchstone":0,"pubchem_cid":"73707547","NameAliasMer":"losartan","MOAclue":"Angiotensin receptor antagonist","mergeMOA":"Angiotensin receptor antagonist","t_gn_sym":"ACE2; AGTR1; CYP2C9; EDN1; FOS; SERPINE1","mergeTargets":"AGTR1; ACE2; CYP2C9; EDN1; FOS; SERPINE1","Ntar":6,"isLAD":true,"Target_pathway":"Activation of the AP-1 family of transcription factors; Arachidonic acid metabolism; Attachment and Entry; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Dissolution of Fibrin Clot; ECM proteoglycans; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Membrane Trafficking; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of lipids; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-stimulated transcription; Nuclear Events (kinase and transcription factor activation); Oxidative Stress Induced Senescence; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Potential therapeutics for SARS; RNA Polymerase II Transcription; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K66198023","pert_iname":"losartan","canonical_smiles":"CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1C1=NNNN1","inchi_key":"UAPLZGQBVVVUMU-UHFFFAOYSA-N","target":"AGTR1","MOA":"Angiotensin receptor antagonist","is_touchstone":0,"pubchem_cid":"73707547","NameAliasMer":"losartan","MOAclue":"Angiotensin receptor antagonist","mergeMOA":"Angiotensin receptor antagonist","t_gn_sym":"ACE2; AGTR1; CYP2C9; EDN1; FOS; SERPINE1","mergeTargets":"AGTR1; ACE2; CYP2C9; EDN1; FOS; SERPINE1","Ntar":6,"isLAD":true,"Target_pathway":"Activation of the AP-1 family of transcription factors; Arachidonic acid metabolism; Attachment and Entry; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cargo recognition for clathrin-mediated endocytosis; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Dissolution of Fibrin Clot; ECM proteoglycans; ESR-mediated signaling; Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated MAPK activation; Fatty acid metabolism; Fc epsilon receptor (FCERI) signaling; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Infectious disease; Innate Immune System; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; MAP kinase activation; MAPK targets/ Nuclear events mediated by MAP kinases; Membrane Trafficking; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of lipids; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NGF-stimulated transcription; Nuclear Events (kinase and transcription factor activation); Oxidative Stress Induced Senescence; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet degranulation; Potential therapeutics for SARS; RNA Polymerase II Transcription; Response to elevated platelet cytosolic Ca2+; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TP53 Regulates Transcription of DNA Repair Genes; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by TP53; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K78485176","pert_iname":"olmesartan-medoxomil","canonical_smiles":"CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1","inchi_key":"UQGKUQLKSCSZGY-UHFFFAOYSA-N","target":"AGTR1","MOA":"Angiotensin receptor antagonist","is_touchstone":1,"pubchem_cid":"130881","chembl_id":"CHEMBL1200692","molregno":674643,"PubChem_ID":130881,"pref_name":"OLMESARTAN MEDOXOMIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2002,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2002,"availability_type":1,"usan_stem":"-sartan","usan_stem_definition":"angiotensin II receptor antagonists","withdrawn_flag":0,"mechanism_of_action":"Type-1 angiotensin II receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"olmesartan-medoxomil","mergeMOA":"Angiotensin receptor antagonist; Type-1 angiotensin II receptor antagonist","mergeTargets":"AGTR1","Ntar":1,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-K73999723","pert_iname":"telmisartan","canonical_smiles":"CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)-c1nc2ccccc2n1C","inchi_key":"RMMXLENWKUUMAY-UHFFFAOYSA-N","target":"AGTR1; PPARG","MOA":"Angiotensin receptor antagonist","is_touchstone":1,"pubchem_cid":"65999","chembl_id":"CHEMBL1017","molregno":116949,"PubChem_ID":65999,"DrugBank_ID":"DB00966","pref_name":"TELMISARTAN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1998,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"usan_stem":"-sartan","usan_stem_definition":"angiotensin II receptor antagonists","indication_class":"Antagonist (angiotensin II receptor); Antihypertensive","withdrawn_flag":0,"mechanism_of_action":"Type-1 angiotensin II receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"telmisartan","MOAclue":"Angiotensin receptor antagonist","mergeMOA":"Angiotensin receptor antagonist; Type-1 angiotensin II receptor antagonist","t_gn_sym":"AGTR1; CYP2J2; PPARA; PPARG","mergeTargets":"AGTR1; PPARG; CYP2J2; PPARA","Ntar":4,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Arachidonic acid metabolism; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Biological oxidations; Cargo recognition for clathrin-mediated endocytosis; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; Fatty acid metabolism; Fatty acids; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Mitochondrial biogenesis; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Post-translational protein modification; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of PTEN gene transcription; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation; Vesicle-mediated transport; Xenobiotics"}
{"pert_id":"BRD-K45158365","pert_iname":"valsartan","canonical_smiles":"CCCCC(=O)N(Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)[C@@H](C(C)C)C(O)=O","inchi_key":"ACWBQPMHZXGDFX-QFIPXVFZSA-N","target":"AGTR1","MOA":"Angiotensin receptor antagonist","is_touchstone":0,"pubchem_cid":"5650","NameAliasMer":"valsartan","MOAclue":"Angiotensin receptor antagonist","mergeMOA":"Angiotensin receptor antagonist","t_gn_sym":"AGTR1; CCL2","mergeTargets":"AGTR1; CCL2","Ntar":2,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Cargo recognition for clathrin-mediated endocytosis; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Membrane Trafficking; PERK regulates gene expression; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Unfolded Protein Response (UPR); Vesicle-mediated transport"}
{"pert_id":"BRD-A14792000","pert_iname":"valsartan","canonical_smiles":"CCCCC(=O)N(Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)C(C(C)C)C(O)=O","inchi_key":"ACWBQPMHZXGDFX-UHFFFAOYSA-N","target":"AGTR1","MOA":"Angiotensin receptor antagonist","is_touchstone":0,"pubchem_cid":"5650","NameAliasMer":"valsartan","MOAclue":"Angiotensin receptor antagonist","mergeMOA":"Angiotensin receptor antagonist","t_gn_sym":"AGTR1; CCL2","mergeTargets":"AGTR1; CCL2","Ntar":2,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Cargo recognition for clathrin-mediated endocytosis; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Membrane Trafficking; PERK regulates gene expression; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Unfolded Protein Response (UPR); Vesicle-mediated transport"}
{"pert_id":"BRD-K11373525","pert_iname":"ZD-7155","canonical_smiles":"CCc1cc2N(Cc3ccc(cc3)-c3ccccc3-c3nnn[nH]3)C(=O)CCc2c(CC)n1","inchi_key":"BFVNEYDCFJNLGN-UHFFFAOYSA-N","target":"AGTR1","MOA":"Angiotensin receptor antagonist","is_touchstone":1,"pubchem_cid":"4673492","chembl_id":"CHEMBL159096","molregno":264264,"PubChem_ID":4673492,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ZD-7155","MOAclue":"Angiotensin receptor antagonist","mergeMOA":"Angiotensin receptor antagonist","t_gn_sym":"AGTR1","mergeTargets":"AGTR1","Ntar":1,"isLAD":false,"Target_pathway":"Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-K32398298","pert_iname":"alprazolam","canonical_smiles":"Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12","inchi_key":"VREFGVBLTWBCJP-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","MOA":"Benzodiazepine receptor agonist","is_touchstone":1,"pubchem_cid":"2118","chembl_id":"CHEMBL661","molregno":27648,"PubChem_ID":2118,"DrugBank_ID":"DB00404","pref_name":"ALPRAZOLAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1973,"availability_type":1,"indication_class":"Sedative-Hypnotic","withdrawn_flag":0,"mechanism_of_action":"GABA-A receptor; anion channel positive allosteric modulator","action_type":"POSITIVE ALLOSTERIC MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"alprazolam","MOAclue":"Benzodiazepine receptor agonist","mergeMOA":"Benzodiazepine receptor agonist; GABA-A receptor; anion channel positive allosteric modulator","t_gn_sym":"BRD4; CYP3A5; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; BRD4; CYP3A5","Ntar":18,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cytochrome P450 - arranged by substrate type; Disease; GABA receptor activation; Infectious disease; Metabolism; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase I - Functionalization of compounds; Potential therapeutics for SARS; SARS-CoV Infections; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses; Xenobiotics"}
{"pert_id":"BRD-K68103045","pert_iname":"CGS-20625","canonical_smiles":"COc1ccc(cc1)-n1nc2c3CCCCCc3[nH]cc2c1=O","inchi_key":"XRUUVUYJUULCBQ-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6","MOA":"Benzodiazepine receptor agonist","is_touchstone":1,"pubchem_cid":"163844","NameAliasMer":"CGS-20625","MOAclue":"Benzodiazepine receptor agonist; GABA benzodiazepine site receptor partial agonist","mergeMOA":"Benzodiazepine receptor agonist; GABA benzodiazepine site receptor partial agonist","t_gn_sym":"GABRA2; GABRA3; GABRA5","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6","Ntar":6,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K86595100","pert_iname":"chlordiazepoxide","canonical_smiles":"CNC1=Nc2ccc(Cl)cc2C(=[N+]([O-])C1)c3ccccc3","inchi_key":"ANTSCNMPPGJYLG-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","MOA":"Benzodiazepine receptor agonist","is_touchstone":1,"pubchem_cid":"2712","NameAliasMer":"chlordiazepoxide","MOAclue":"Benzodiazepine receptor agonist","mergeMOA":"Benzodiazepine receptor agonist","t_gn_sym":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; TRHR","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; TRHR","Ntar":17,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Peptide ligand-binding receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K16508793","pert_iname":"diazepam","canonical_smiles":"CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1","inchi_key":"AAOVKJBEBIDNHE-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","MOA":"Benzodiazepine receptor agonist","is_touchstone":1,"pubchem_cid":"3016","chembl_id":"CHEMBL12","molregno":721,"PubChem_ID":3016,"DrugBank_ID":"DB00829","pref_name":"DIAZEPAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1963,"oral":1,"parenteral":1,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"usan_stem":"-azepam","usan_stem_definition":"antianxiety agents (diazepam type)","indication_class":"Sedative-Hypnotic","withdrawn_flag":0,"mechanism_of_action":"GABA-A receptor; anion channel positive allosteric modulator","action_type":"POSITIVE ALLOSTERIC MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"diazepam","MOAclue":"Benzodiazepine receptor agonist","mergeMOA":"Benzodiazepine receptor agonist; GABA-A receptor; anion channel positive allosteric modulator","t_gn_sym":"ABAT; ADRA1A; DBI; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GABRR1; GABRR2; GABRR3; TSPO","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; ABAT; ADRA1A; DBI; GABRR1; GABRR2; GABRR3; TSPO","Ntar":23,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Degradation of GABA; Fatty acid metabolism; G alpha (12/13) signalling events; G alpha (q) signalling events; GABA receptor activation; GABA synthesis, release, reuptake and degradation; GPCR downstream signalling; GPCR ligand binding; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Mitochondrial Fatty Acid Beta-Oxidation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Pregnenolone biosynthesis; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K68232413","pert_iname":"etizolam","canonical_smiles":"CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl","inchi_key":"VMZUTJCNQWMAGF-UHFFFAOYSA-N","target":"GABRA1","MOA":"Benzodiazepine receptor agonist","NameAliasMer":"etizolam","mergeMOA":"Benzodiazepine receptor agonist","t_gn_sym":"BRD4; GABRA2; GABRA3; GABRG2; PTAFR","mergeTargets":"GABRA1; BRD4; GABRA2; GABRA3; GABRG2; PTAFR","Ntar":6,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; G alpha (q) signalling events; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Potential therapeutics for SARS; SARS-CoV Infections; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K66093087","pert_iname":"FGIN-1-43","canonical_smiles":"CCCCCCN(CCCCCC)C(=O)Cc1c([nH]c2ccc(Cl)cc12)-c1ccc(Cl)cc1","inchi_key":"XTZUPNNVXIMWAR-UHFFFAOYSA-N","target":"TSPO","MOA":"Benzodiazepine receptor agonist","is_touchstone":1,"pubchem_cid":"3995234","chembl_id":"CHEMBL98572","molregno":161916,"PubChem_ID":3995234,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"FGIN-1-43","MOAclue":"Benzodiazepine receptor agonist","mergeMOA":"Benzodiazepine receptor agonist","t_gn_sym":"TSPO","mergeTargets":"TSPO","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Pregnenolone biosynthesis"}
{"pert_id":"BRD-A11990600","pert_iname":"lorazepam","canonical_smiles":"OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O","inchi_key":"DIWRORZWFLOCLC-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","MOA":"Benzodiazepine receptor agonist","is_touchstone":1,"pubchem_cid":"3958","chembl_id":"CHEMBL580","molregno":16959,"PubChem_ID":3958,"DrugBank_ID":"DB00186","pref_name":"LORAZEPAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1977,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1969,"availability_type":1,"usan_stem":"-azepam","usan_stem_definition":"antianxiety agents (diazepam type)","indication_class":"Tranquilizer (minor)","withdrawn_flag":0,"mechanism_of_action":"GABA-A receptor; anion channel positive allosteric modulator","action_type":"POSITIVE ALLOSTERIC MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"lorazepam","MOAclue":"Benzodiazepine receptor agonist","mergeMOA":"Benzodiazepine receptor agonist; GABA-A receptor; anion channel positive allosteric modulator","t_gn_sym":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; TSPO","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; TSPO","Ntar":17,"isLAD":false,"Target_pathway":"GABA receptor activation; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Pregnenolone biosynthesis; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K57930253","pert_iname":"nitrazepam","canonical_smiles":"[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1","inchi_key":"KJONHKAYOJNZEC-UHFFFAOYSA-N","target":"GABRA1","MOA":"Benzodiazepine receptor agonist","is_touchstone":1,"pubchem_cid":"4506","chembl_id":"CHEMBL13209","molregno":11745,"PubChem_ID":4506,"DrugBank_ID":"DB01595","pref_name":"NITRAZEPAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"availability_type":-1,"usan_stem":"-azepam","usan_stem_definition":"antianxiety agents (diazepam type)","indication_class":"Anticonvulsant; Sedative-Hypnotic","withdrawn_flag":0,"NameAliasMer":"nitrazepam","MOAclue":"Benzodiazepine receptor agonist","mergeMOA":"Benzodiazepine receptor agonist","t_gn_sym":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GABRR1; GABRR2; GABRR3; SCN1A","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GABRR1; GABRR2; GABRR3; SCN1A","Ntar":20,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; GABA receptor activation; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase 0 - rapid depolarisation; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K92657060","pert_iname":"zaleplon","canonical_smiles":"CCN(C(C)=O)c1cccc(c1)-c1ccnc2c(cnn12)C#N","inchi_key":"HUNXMJYCHXQEGX-UHFFFAOYSA-N","target":"GABRA1","MOA":"Benzodiazepine receptor agonist","is_touchstone":0,"pubchem_cid":"5719","chembl_id":"CHEMBL1521","molregno":421332,"PubChem_ID":5719,"DrugBank_ID":"DB00962","pref_name":"ZALEPLON","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1994,"availability_type":1,"usan_stem":"-plon","usan_stem_definition":"non-benzodiazepine anxiolytics, sedatives, hypnotics","indication_class":"Sedative-Hypnotic","withdrawn_flag":0,"mechanism_of_action":"GABA A receptor alpha-1/beta-1/gamma-2 positive allosteric modulator","action_type":"POSITIVE ALLOSTERIC MODULATOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Selective for the brain omega-1 receptor (i.e. BZ1-type, i.e. alpha1/beta1/gamma2-GABA receptor)","NameAliasMer":"zaleplon","mergeMOA":"Benzodiazepine receptor agonist; GABA A receptor alpha-1/beta-1/gamma-2 positive allosteric modulator","t_gn_sym":"TSPO","mergeTargets":"GABRA1; TSPO","Ntar":2,"isLAD":false,"Target_pathway":"GABA receptor activation; Metabolism; Metabolism of lipids; Metabolism of steroid hormones; Metabolism of steroids; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Pregnenolone biosynthesis; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K33882852","pert_iname":"ZK-93423","canonical_smiles":"CCOC(=O)c1ncc2[nH]c3ccc(OCc4ccccc4)cc3c2c1COC","inchi_key":"ALBKMJDFBZVHAK-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA5","MOA":"Benzodiazepine receptor agonist","is_touchstone":1,"pubchem_cid":"121926","chembl_id":"CHEMBL1518572","molregno":942456,"PubChem_ID":121926,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ZK-93423","MOAclue":"Benzodiazepine receptor agonist","mergeMOA":"Benzodiazepine receptor agonist","t_gn_sym":"GABRA2; GABRA3; GABRA5; GABRB2; GABRG2","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA5; GABRB2; GABRG2","Ntar":6,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K44876623","pert_iname":"zolpidem","canonical_smiles":"CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1","inchi_key":"ZAFYATHCZYHLPB-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3","MOA":"Benzodiazepine receptor agonist","is_touchstone":1,"pubchem_cid":"5732","chembl_id":"CHEMBL911","molregno":80965,"PubChem_ID":5732,"DrugBank_ID":"DB00425","pref_name":"ZOLPIDEM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1992,"oral":1,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"-pidem","usan_stem_definition":"hypnotics/sedatives (zolpidem type)","indication_class":"Sedative-Hypnotic","withdrawn_flag":0,"NameAliasMer":"zolpidem","MOAclue":"Benzodiazepine receptor agonist","mergeMOA":"Benzodiazepine receptor agonist","t_gn_sym":"GABRA2; GABRA3; GABRB3; GABRG2","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRB3; GABRG2","Ntar":5,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A16311756","pert_iname":"profenamine","canonical_smiles":"CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12","inchi_key":"CDOZDBSBBXSXLB-UHFFFAOYSA-N","target":"CHRM1","MOA":"Butyrylcholinesterase inhibitor; Cholinergic receptor antagonist","is_touchstone":1,"pubchem_cid":"3290","chembl_id":"CHEMBL1206","molregno":213639,"PubChem_ID":3290,"DrugBank_ID":"DB00392","pref_name":"ETHOPROPAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Antiparkinsonian","withdrawn_flag":0,"NameAliasMer":"profenamine","MOAclue":"Butyrylcholinesterase inhibitor; Cholinergic receptor antagonist","mergeMOA":"Butyrylcholinesterase inhibitor; Cholinergic receptor antagonist","t_gn_sym":"BCHE; CHRM1; GRIN3A","mergeTargets":"CHRM1; BCHE; GRIN3A","Ntar":3,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Amine ligand-binding receptors; Assembly and cell surface presentation of NMDA receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscarinic acetylcholine receptors; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Peptide hormone metabolism; Phospholipid metabolism; Signal Transduction; Signaling by GPCR; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K92000912","pert_iname":"AM-251","canonical_smiles":"Cc1c(nn(c1-c1ccc(I)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1","inchi_key":"BUZAJRPLUGXRAB-UHFFFAOYSA-N","target":"CNR1","MOA":"Cannabinoid receptor antagonist","is_touchstone":1,"pubchem_cid":"2125","chembl_id":"CHEMBL285932","molregno":49345,"PubChem_ID":2125,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AM-251","MOAclue":"Cannabinoid receptor antagonist","mergeMOA":"Cannabinoid receptor antagonist","t_gn_sym":"CNR1; GPR18; GPR55","mergeTargets":"CNR1; GPR18; GPR55","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K59419204","pert_iname":"AM-281","canonical_smiles":"Cc1c(nn(c1-c1ccc(I)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1","inchi_key":"AJFFBPZYXRNAIC-UHFFFAOYSA-N","target":"CNR1","MOA":"Cannabinoid receptor antagonist","is_touchstone":1,"pubchem_cid":"4302962","chembl_id":"CHEMBL476833","molregno":498748,"PubChem_ID":4302962,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AM-281","MOAclue":"Cannabinoid receptor antagonist","mergeMOA":"Cannabinoid receptor antagonist","t_gn_sym":"CNR1; CNR2; GPR55","mergeTargets":"CNR1; CNR2; GPR55","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K63533170","pert_iname":"AM-630","canonical_smiles":"COc1ccc(cc1)C(=O)c1c(C)n(CCN2CCOCC2)c2cc(I)ccc12","inchi_key":"JHOTYHDSLIUKCJ-UHFFFAOYSA-N","target":"CNR1; CNR2","MOA":"Cannabinoid receptor antagonist","is_touchstone":1,"pubchem_cid":"4302963","chembl_id":"CHEMBL181633","molregno":302896,"PubChem_ID":4302963,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AM-630","MOAclue":"Cannabinoid receptor antagonist","mergeMOA":"Cannabinoid receptor antagonist","t_gn_sym":"CNR1; CNR2","mergeTargets":"CNR1; CNR2","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K78637815","pert_iname":"LY-320135","canonical_smiles":"COc1ccc(cc1)-c1oc2cc(OC)ccc2c1C(=O)c1ccc(cc1)C#N","inchi_key":"RYNSGDFWBJWWSZ-UHFFFAOYSA-N","target":"CNR1","MOA":"Cannabinoid receptor antagonist","is_touchstone":1,"pubchem_cid":"5311257","chembl_id":"CHEMBL411481","molregno":430251,"PubChem_ID":5311257,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LY-320135","MOAclue":"Cannabinoid receptor antagonist","mergeMOA":"Cannabinoid receptor antagonist","t_gn_sym":"CNR1","mergeTargets":"CNR1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K02590140","pert_iname":"O-2050","canonical_smiles":"CC1=CC[C@@H]2[C@@H](C1)c3c(O)cc(CC#CCCCNS(=O)(=O)C)cc3OC2(C)C","inchi_key":"DJTGGIYZQHHLGJ-RTBURBONSA-N","target":"CNR1","MOA":"Cannabinoid receptor antagonist","is_touchstone":1,"pubchem_cid":"16102146","chembl_id":"CHEMBL1331045","molregno":754929,"PubChem_ID":16102146,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"O-2050","MOAclue":"Cannabinoid receptor antagonist","mergeMOA":"Cannabinoid receptor antagonist","t_gn_sym":"CNR1","mergeTargets":"CNR1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K13296708","pert_iname":"rimonabant","canonical_smiles":"Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1","inchi_key":"JZCPYUJPEARBJL-UHFFFAOYSA-N","target":"CNR1","MOA":"Cannabinoid receptor antagonist","is_touchstone":0,"pubchem_cid":"104850","chembl_id":"CHEMBL111","molregno":16088,"PubChem_ID":104850,"DrugBank_ID":"DB06155","pref_name":"RIMONABANT","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2006,"oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2005,"availability_type":-2,"usan_stem":"-nab-","usan_stem_definition":"cannabinol derivatives: CB cannabinoid receptor antagonists","withdrawn_flag":1,"mechanism_of_action":"Cannabinoid CB1 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Rimonabant, a selective cannabinoid CB1 receptor antagonist, given systemically reduces the increase of the concentration of dopamine in the dialysate from the shell of the nucleus accumbens, which occurs when rats are exposed to novel high palatable foods.","NameAliasMer":"rimonabant","mergeMOA":"Cannabinoid receptor antagonist; Cannabinoid CB1 receptor antagonist","t_gn_sym":"CNR1; GPR55","mergeTargets":"CNR1; GPR55","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K09557221","pert_iname":"SR-147778","canonical_smiles":"CCc1c(nn(c1-c1ccc(Br)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1","inchi_key":"HMXDWDSNPRNUKI-UHFFFAOYSA-N","target":"CNR1","MOA":"Cannabinoid receptor antagonist","is_touchstone":0,"pubchem_cid":"9849616","chembl_id":"CHEMBL189676","molregno":318060,"PubChem_ID":9849616,"DrugBank_ID":"DB13070","pref_name":"SURINABANT","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-nab-","usan_stem_definition":"cannabinol derivatives: CB cannabinoid receptor antagonists","withdrawn_flag":0,"mechanism_of_action":"Cannabinoid CB1 receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"SR-147778","mergeMOA":"Cannabinoid receptor antagonist; Cannabinoid CB1 receptor antagonist","mergeTargets":"CNR1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K28453807","pert_iname":"nitrocaramiphen","canonical_smiles":"CCN(CC)CCOC(=O)C1(CCCC1)c1ccc(cc1)[N+]([O-])=O","inchi_key":"NSHMVLOWOAQFTP-UHFFFAOYSA-N","target":"CHRM1","MOA":"Cholinergic receptor antagonist","is_touchstone":1,"pubchem_cid":"25102587","chembl_id":"CHEMBL543382","molregno":546323,"PubChem_ID":25102587,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"nitrocaramiphen","MOAclue":"Cholinergic receptor antagonist","mergeMOA":"Cholinergic receptor antagonist","mergeTargets":"CHRM1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A14208071","pert_iname":"oxyphenonium","canonical_smiles":"CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)c1ccccc1","inchi_key":"GFRUPHOKLBPHTQ-UHFFFAOYSA-N","target":"CHRM1","MOA":"Cholinergic receptor antagonist","is_touchstone":1,"pubchem_cid":"5748","chembl_id":"CHEMBL1200906","molregno":674857,"PubChem_ID":5748,"pref_name":"OXYPHENONIUM BROMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"usan_stem":"-onium","usan_stem_definition":"quaternary ammonium derivatives","withdrawn_flag":0,"mechanism_of_action":"Muscarinic acetylcholine receptor M1 antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Role in regulating gastric secretion, M1 likely involved","NameAliasMer":"oxyphenonium","MOAclue":"Cholinergic receptor antagonist","mergeMOA":"Cholinergic receptor antagonist; Muscarinic acetylcholine receptor M1 antagonist","t_gn_sym":"CHRM1","mergeTargets":"CHRM1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A53561827","pert_iname":"pipenzolate","canonical_smiles":"CC[N+]1(C)CCCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1","inchi_key":"WPUKUEMZZRVAKZ-UHFFFAOYSA-N","target":"CHRM1","MOA":"Cholinergic receptor antagonist","NameAliasMer":"pipenzolate","mergeMOA":"Cholinergic receptor antagonist","mergeTargets":"CHRM1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K55026842","pert_iname":"azacitidine","canonical_smiles":"Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1","inchi_key":"NMUSYJAQQFHJEW-ARQDHWQXSA-N","target":"DNMT1","MOA":"DNA methyltransferase inhibitor","is_touchstone":0,"pubchem_cid":"23760137","NameAliasMer":"azacitidine","MOAclue":"DNA methyltransferase inhibitor","mergeMOA":"DNA methyltransferase inhibitor","t_gn_sym":"DNMT1","mergeTargets":"DNMT1","Ntar":1,"isLAD":true,"Target_pathway":"DNA methylation; Defective pyroptosis; Disease; Diseases of programmed cell death; Epigenetic regulation of gene expression; Gene expression (Transcription); Metabolism of proteins; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; PRC2 methylates histones and DNA; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins"}
{"pert_id":"BRD-K03406345","pert_iname":"azacitidine","canonical_smiles":"Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","inchi_key":"NMUSYJAQQFHJEW-KVTDHHQDSA-N","target":"DNMT1","MOA":"DNA methyltransferase inhibitor","is_touchstone":0,"pubchem_cid":"23760137","NameAliasMer":"azacitidine","MOAclue":"DNA methyltransferase inhibitor","mergeMOA":"DNA methyltransferase inhibitor","t_gn_sym":"DNMT1","mergeTargets":"DNMT1","Ntar":1,"isLAD":true,"Target_pathway":"DNA methylation; Defective pyroptosis; Disease; Diseases of programmed cell death; Epigenetic regulation of gene expression; Gene expression (Transcription); Metabolism of proteins; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; PRC2 methylates histones and DNA; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins"}
{"pert_id":"BRD-A11263757","pert_iname":"azacitidine","canonical_smiles":"Nc1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","inchi_key":"NMUSYJAQQFHJEW-JDJSBBGDSA-N","target":"DNMT1","MOA":"DNA methyltransferase inhibitor","is_touchstone":0,"pubchem_cid":"23760137","NameAliasMer":"azacitidine","MOAclue":"DNA methyltransferase inhibitor","mergeMOA":"DNA methyltransferase inhibitor","t_gn_sym":"DNMT1","mergeTargets":"DNMT1","Ntar":1,"isLAD":true,"Target_pathway":"DNA methylation; Defective pyroptosis; Disease; Diseases of programmed cell death; Epigenetic regulation of gene expression; Gene expression (Transcription); Metabolism of proteins; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; PRC2 methylates histones and DNA; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins"}
{"pert_id":"BRD-K26818574","pert_iname":"BIX-01294","canonical_smiles":"COc1cc2nc(nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC)N1CCCN(C)CC1","inchi_key":"OSXFATOLZGZLSK-UHFFFAOYSA-N","target":"EHMT2","MOA":"DNA methyltransferase inhibitor; Histone lysine methyltransferase inhibitor","is_touchstone":1,"pubchem_cid":"25150857","chembl_id":"CHEMBL569864","molregno":575363,"PubChem_ID":25150857,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BIX-01294","MOAclue":"Histone lysine methyltransferase inhibitor; DNA methyltransferase inhibitor","mergeMOA":"DNA methyltransferase inhibitor; Histone lysine methyltransferase inhibitor","t_gn_sym":"EHMT1; EHMT2","mergeTargets":"EHMT2; EHMT1","Ntar":2,"isLAD":false,"Target_pathway":"Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; Epigenetic regulation of gene expression; Gene expression (Transcription); Generic Transcription Pathway; PKMTs methylate histone lysines; Positive epigenetic regulation of rRNA expression; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Senescence-Associated Secretory Phenotype (SASP); Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX"}
{"pert_id":"BRD-K79254416","pert_iname":"decitabine","canonical_smiles":"Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1","inchi_key":"XAUDJQYHKZQPEU-KVQBGUIXSA-N","target":"DNMT1","MOA":"DNA methyltransferase inhibitor","is_touchstone":1,"pubchem_cid":"451668","chembl_id":"CHEMBL1201129","molregno":675080,"PubChem_ID":451668,"DrugBank_ID":"DB01262","pref_name":"DECITABINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2006,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1989,"availability_type":1,"usan_stem":"-citabine","usan_stem_definition":"nucleoside antiviral or antineoplastic agents, cytarabine or azarabine derivatives","indication_class":"Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"DNA (cytosine-5)-methyltransferase 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"decitabine","MOAclue":"DNA methyltransferase inhibitor","mergeMOA":"DNA methyltransferase inhibitor; DNA (cytosine-5)-methyltransferase 1 inhibitor","t_gn_sym":"DNMT1","mergeTargets":"DNMT1","Ntar":1,"isLAD":false,"Target_pathway":"DNA methylation; Defective pyroptosis; Disease; Diseases of programmed cell death; Epigenetic regulation of gene expression; Gene expression (Transcription); Metabolism of proteins; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; PRC2 methylates histones and DNA; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins"}
{"pert_id":"BRD-K89391146","pert_iname":"RG-108","canonical_smiles":"OC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O","inchi_key":"HPTXLHAHLXOAKV-INIZCTEOSA-N","target":"DNMT1","MOA":"DNA methyltransferase inhibitor","NameAliasMer":"RG-108","mergeMOA":"DNA methyltransferase inhibitor","mergeTargets":"DNMT1","Ntar":1,"isLAD":false,"Target_pathway":"DNA methylation; Defective pyroptosis; Disease; Diseases of programmed cell death; Epigenetic regulation of gene expression; Gene expression (Transcription); Metabolism of proteins; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; PRC2 methylates histones and DNA; Post-translational protein modification; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins"}
{"pert_id":"BRD-K61228301","pert_iname":"SGI-1027","canonical_smiles":"Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1","inchi_key":"QSYLKMKIVWJAAK-UHFFFAOYSA-N","target":"DNMT1; DNMT3A; DNMT3B","MOA":"DNA methyltransferase inhibitor","NameAliasMer":"SGI-1027","mergeMOA":"DNA methyltransferase inhibitor","mergeTargets":"DNMT1; DNMT3A; DNMT3B","Ntar":3,"isLAD":false,"Target_pathway":"Chromatin modifying enzymes; Chromatin organization; DNA methylation; Defective pyroptosis; Disease; Diseases of programmed cell death; Epigenetic regulation of gene expression; Gene expression (Transcription); Metabolism of proteins; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; PRC2 methylates histones and DNA; Post-translational protein modification; RMTs methylate histone arginines; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins"}
{"pert_id":"BRD-K87714311","pert_iname":"zebularine","canonical_smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cccnc1=O","inchi_key":"RPQZTTQVRYEKCR-WCTZXXKLSA-N","target":"DNMT1; CDA","MOA":"DNA methyltransferase inhibitor","is_touchstone":1,"pubchem_cid":"46783268","chembl_id":"CHEMBL1971942","molregno":1293233,"PubChem_ID":46783268,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"zebularine","MOAclue":"DNA methyltransferase inhibitor","mergeMOA":"DNA methyltransferase inhibitor","t_gn_sym":"CDA; DNMT1","mergeTargets":"DNMT1; CDA","Ntar":2,"isLAD":false,"Target_pathway":"DNA methylation; Defective pyroptosis; Disease; Diseases of programmed cell death; Epigenetic regulation of gene expression; Gene expression (Transcription); Immune System; Innate Immune System; Metabolism; Metabolism of nucleotides; Metabolism of proteins; Negative epigenetic regulation of rRNA expression; Neutrophil degranulation; NoRC negatively regulates rRNA expression; Nucleotide salvage; PRC2 methylates histones and DNA; Post-translational protein modification; Pyrimidine salvage; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins"}
{"pert_id":"BRD-A01145011","pert_iname":"zebularine","canonical_smiles":"OC[C@H]1O[C@H](C(O)[C@H]1O)n1cccnc1=O","inchi_key":"RPQZTTQVRYEKCR-JJFBUQMESA-N","target":"DNMT1; CDA","MOA":"DNA methyltransferase inhibitor","is_touchstone":1,"pubchem_cid":"46783268","chembl_id":"CHEMBL1971942","molregno":1293233,"PubChem_ID":46783268,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"zebularine","MOAclue":"DNA methyltransferase inhibitor","mergeMOA":"DNA methyltransferase inhibitor","t_gn_sym":"CDA; DNMT1","mergeTargets":"DNMT1; CDA","Ntar":2,"isLAD":false,"Target_pathway":"DNA methylation; Defective pyroptosis; Disease; Diseases of programmed cell death; Epigenetic regulation of gene expression; Gene expression (Transcription); Immune System; Innate Immune System; Metabolism; Metabolism of nucleotides; Metabolism of proteins; Negative epigenetic regulation of rRNA expression; Neutrophil degranulation; NoRC negatively regulates rRNA expression; Nucleotide salvage; PRC2 methylates histones and DNA; Post-translational protein modification; Pyrimidine salvage; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins"}
{"pert_id":"BRD-K22878149","pert_iname":"SB-205607","canonical_smiles":"CN1CC[C@@]2(Cc3nc4ccccc4cc3C[C@H]2C1)c1cccc(O)c1","inchi_key":"LEPBHAAYNPPRRA-WMZHIEFXSA-N","target":"OPRD1","MOA":"Delta 1 opioid receptor agonist","is_touchstone":0,"pubchem_cid":"3277599","NameAliasMer":"SB-205607","MOAclue":"Delta 1 opioid receptor agonist","mergeMOA":"Delta 1 opioid receptor agonist","t_gn_sym":"OPRD1; OPRK1; OPRM1","mergeTargets":"OPRD1; OPRK1; OPRM1","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-A11609859","pert_iname":"SB-205607","canonical_smiles":"CN1CCC2(Cc3nc4ccccc4cc3CC2C1)c5cccc(O)c5","inchi_key":"LEPBHAAYNPPRRA-UHFFFAOYSA-N","target":"OPRD1","MOA":"Delta 1 opioid receptor agonist","is_touchstone":0,"pubchem_cid":"3277599","NameAliasMer":"SB-205607","MOAclue":"Delta 1 opioid receptor agonist","mergeMOA":"Delta 1 opioid receptor agonist","t_gn_sym":"OPRD1; OPRK1; OPRM1","mergeTargets":"OPRD1; OPRK1; OPRM1","Ntar":3,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Opioid Signalling; Peptide ligand-binding receptors; RNA Polymerase II Transcription; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K43578482","pert_iname":"defactinib","canonical_smiles":"CNC(=O)c1ccc(Nc2ncc(c(NCc3nccnc3N(C)S(C)(=O)=O)n2)C(F)(F)F)cc1","inchi_key":"FWLMVFUGMHIOAA-UHFFFAOYSA-N","target":"PTK2","MOA":"Focal adhesion kinase inhibitor","NameAliasMer":"defactinib","mergeMOA":"Focal adhesion kinase inhibitor","mergeTargets":"PTK2","Ntar":1,"isLAD":false,"Target_pathway":"Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; Cell-Cell communication; DCC mediated attractive signaling; Developmental Biology; Disease; EPH-Ephrin signaling; EPHB-mediated forward signaling; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCGR3A-mediated phagocytosis; Fcgamma receptor (FCGR) dependent phagocytosis; GRB2:SOS provides linkage to MAPK signaling for Integrins; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integrin signaling; Leishmania infection; Leishmania phagocytosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; NCAM signaling for neurite out-growth; Nervous system development; Netrin-1 signaling; Parasite infection; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate WASPs and WAVEs; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signal regulatory protein family interactions; Signaling by MET; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; VEGFA-VEGFR2 Pathway; p130Cas linkage to MAPK signaling for integrins"}
{"pert_id":"BRD-K99545815","pert_iname":"PF-562271","canonical_smiles":"CN(c1ncccc1CNc1nc(Nc2ccc3NC(=O)Cc3c2)ncc1C(F)(F)F)S(C)(=O)=O","inchi_key":"MZDKLVOWGIOKTN-UHFFFAOYSA-N","target":"PTK2B; PTK2","MOA":"Focal adhesion kinase inhibitor","is_touchstone":1,"pubchem_cid":"11713159","chembl_id":"CHEMBL1084546","molregno":630975,"PubChem_ID":11713159,"pref_name":"PF-00562271","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Focal adhesion kinase 1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"PF-562271","MOAclue":"Focal adhesion kinase inhibitor","mergeMOA":"Focal adhesion kinase inhibitor; Focal adhesion kinase 1 inhibitor","t_gn_sym":"PTK2; PTK2B","mergeTargets":"PTK2B; PTK2","Ntar":2,"isLAD":false,"Target_pathway":"Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; Cell-Cell communication; Cytokine Signaling in Immune system; DCC mediated attractive signaling; Developmental Biology; Disease; EPH-Ephrin signaling; EPHB-mediated forward signaling; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCGR3A-mediated phagocytosis; Fcgamma receptor (FCGR) dependent phagocytosis; GRB2:SOS provides linkage to MAPK signaling for Integrins; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integrin signaling; Interleukin-2 family signaling; Interleukin-2 signaling; Leishmania infection; Leishmania phagocytosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MET activates PTK2 signaling; MET promotes cell motility; NCAM signaling for neurite out-growth; Nervous system development; Netrin-1 signaling; Parasite infection; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate WASPs and WAVEs; RHOU GTPase cycle; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signal regulatory protein family interactions; Signaling by Interleukins; Signaling by MET; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; VEGFA-VEGFR2 Pathway; p130Cas linkage to MAPK signaling for integrins"}
{"pert_id":"BRD-A62890442","pert_iname":"3-methyl-GABA","canonical_smiles":"CC(CN)CC(O)=O","inchi_key":"CZGLBWZXGIAIBU-UHFFFAOYSA-N","target":"ABAT","MOA":"GABA aminotransferase activator","is_touchstone":1,"pubchem_cid":"3539719","NameAliasMer":"3-methyl-GABA","MOAclue":"GABA aminotransferase activator","mergeMOA":"GABA aminotransferase activator","mergeTargets":"ABAT","Ntar":1,"isLAD":false,"Target_pathway":"Degradation of GABA; GABA synthesis, release, reuptake and degradation; Neuronal System; Neurotransmitter release cycle; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A07893380","pert_iname":"vigabatrin","canonical_smiles":"NC(CCC(O)=O)C=C","inchi_key":"PJDFLNIOAUIZSL-UHFFFAOYSA-N","target":"ABAT","MOA":"GABA aminotransferase inhibitor","is_touchstone":0,"pubchem_cid":"5665","NameAliasMer":"vigabatrin","mergeMOA":"GABA aminotransferase inhibitor","t_gn_sym":"ABAT; GABBR1; GAD1; SLC6A1","mergeTargets":"ABAT; GABBR1; GAD1; SLC6A1","Ntar":4,"isLAD":false,"Target_pathway":"Activation of G protein gated Potassium channels; Activation of GABAB receptors; Class C/3 (Metabotropic glutamate/pheromone receptors); Degradation of GABA; G alpha (i) signalling events; G protein gated Potassium channels; GABA B receptor activation; GABA receptor activation; GABA synthesis; GABA synthesis, release, reuptake and degradation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Inwardly rectifying K+ channels; MECP2 regulates transcription of genes involved in GABA signaling; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Potassium Channels; RNA Polymerase II Transcription; Reuptake of GABA; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K47635719","pert_iname":"dexamethasone","canonical_smiles":"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C","inchi_key":"AKUJBENLRBOFTD-RPRRAYFGSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"5743","chembl_id":"CHEMBL384467","molregno":365281,"PubChem_ID":5743,"DrugBank_ID":"DB01234","pref_name":"DEXAMETHASONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1958,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dexamethasone","MOAclue":"Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor modulator; Corticosteroid agonist","mergeMOA":"Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor modulator; Corticosteroid agonist","t_gn_sym":"ANXA1; CYP3A4; CYP3A5; NOS2; NR0B1; NR1I2; NR3C1; NR3C2; PER2; PIN1","mergeTargets":"NR3C1; ANXA1; CYP3A4; CYP3A5; NOS2; NR0B1; NR1I2; NR3C2; PER2; PIN1","Ntar":10,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Antiviral mechanism by IFN-stimulated genes; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interferon Signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Negative regulators of DDX58/IFIH1 signaling; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; PI5P Regulates TP53 Acetylation; PTK6 Expression; Peptide ligand-binding receptors; Peroxisomal protein import; Phase I - Functionalization of compounds; Platelet homeostasis; Post-translational protein modification; Potential therapeutics for SARS; Protein localization; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Phosphorylation; Response of Mtb to phagocytosis; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Smooth Muscle Contraction; Suppression of phagosomal maturation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Xenobiotics"}
{"pert_id":"BRD-K60640630","pert_iname":"mometasone","canonical_smiles":"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5ccco5)C(=O)CCl","inchi_key":"WOFMFGQZHJDGCX-ZULDAHANSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"441336","chembl_id":"CHEMBL1161","molregno":187696,"PubChem_ID":441336,"DrugBank_ID":"DB14512","pref_name":"MOMETASONE FUROATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1987,"oral":0,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"indication_class":"Steroid (topical)","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"mometasone","MOAclue":"Glucocorticoid receptor agonist; Immunosuppressant","mergeMOA":"Glucocorticoid receptor agonist; Immunosuppressant","t_gn_sym":"NR3C1; PGR","mergeTargets":"NR3C1; PGR","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; ESR-mediated signaling; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K61496577","pert_iname":"flumetasone","canonical_smiles":"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO","inchi_key":"WXURHACBFYSXBI-GQKYHHCASA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"5702178","NameAliasMer":"flumetasone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; PLA2G1B","mergeTargets":"NR3C1; PLA2G1B","Ntar":2,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of PA; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A90131694","pert_iname":"alclometasone","canonical_smiles":"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)CC2C3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C","inchi_key":"DJHCCTTVDRAMEH-PEDQINGESA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"73707510","NameAliasMer":"alclometasone","MOAclue":"Glucocorticoid receptor agonist; Immunosuppressant","mergeMOA":"Glucocorticoid receptor agonist; Immunosuppressant","t_gn_sym":"NR3C1; SERPINA6","mergeTargets":"NR3C1; SERPINA6","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A63934767","pert_iname":"alclometasone","canonical_smiles":"CCC(=O)OCC(=O)C1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C","inchi_key":"DJHCCTTVDRAMEH-BNMIAHSWSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"73707510","NameAliasMer":"alclometasone","MOAclue":"Glucocorticoid receptor agonist; Immunosuppressant","mergeMOA":"Glucocorticoid receptor agonist; Immunosuppressant","t_gn_sym":"NR3C1; SERPINA6","mergeTargets":"NR3C1; SERPINA6","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K45149020","pert_iname":"amcinonide","canonical_smiles":"CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C","inchi_key":"ILKJAFIWWBXGDU-KNPIAJNZSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"2133","NameAliasMer":"amcinonide","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"ANXA1; NR3C1","mergeTargets":"NR3C1; ANXA1","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Metabolism of proteins; Muscle contraction; Nuclear Receptor transcription pathway; PTK6 Expression; Peptide ligand-binding receptors; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Smooth Muscle Contraction; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A36010170","pert_iname":"amcinonide","canonical_smiles":"CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C","inchi_key":"ILKJAFIWWBXGDU-ZYDCGBIBSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"2133","NameAliasMer":"amcinonide","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"ANXA1; NR3C1","mergeTargets":"NR3C1; ANXA1","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Metabolism of proteins; Muscle contraction; Nuclear Receptor transcription pathway; PTK6 Expression; Peptide ligand-binding receptors; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Smooth Muscle Contraction; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A16478930","pert_iname":"amcinonide","canonical_smiles":"CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C","inchi_key":"ILKJAFIWWBXGDU-UHFFFAOYSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"2133","NameAliasMer":"amcinonide","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"ANXA1; NR3C1","mergeTargets":"NR3C1; ANXA1","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Metabolism of proteins; Muscle contraction; Nuclear Receptor transcription pathway; PTK6 Expression; Peptide ligand-binding receptors; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Smooth Muscle Contraction; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A17448384","pert_iname":"beclometasone","canonical_smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(O)CC2(C)C1(O)C(=O)CO","inchi_key":"NBMKJKDGKREAPL-WOOYFSPWSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"16218996","chembl_id":"CHEMBL1881863","molregno":1222434,"PubChem_ID":16218996,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"beclometasone","MOAclue":"Glucocorticoid receptor agonist; Immunosuppressant","mergeMOA":"Glucocorticoid receptor agonist; Immunosuppressant","t_gn_sym":"CYP3A5; GPR97; NR3C1; SERPINA6","mergeTargets":"NR3C1; CYP3A5; GPR97; SERPINA6","Ntar":4,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Phase I - Functionalization of compounds; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2; Xenobiotics"}
{"pert_id":"BRD-K76747609","pert_iname":"beclometasone","canonical_smiles":"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C","inchi_key":"KUVIULQEHSCUHY-YFYIJNNCSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"16218996","chembl_id":"CHEMBL1881863","molregno":1222434,"PubChem_ID":16218996,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"beclometasone","MOAclue":"Glucocorticoid receptor agonist; Immunosuppressant","mergeMOA":"Glucocorticoid receptor agonist; Immunosuppressant","t_gn_sym":"CYP3A5; GPR97; NR3C1; SERPINA6","mergeTargets":"NR3C1; CYP3A5; GPR97; SERPINA6","Ntar":4,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Phase I - Functionalization of compounds; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2; Xenobiotics"}
{"pert_id":"BRD-K39188321","pert_iname":"betamethasone","canonical_smiles":"C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO","inchi_key":"UREBDLICKHMUKA-DVTGEIKXSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"9782","chembl_id":"CHEMBL632","molregno":27152,"PubChem_ID":9782,"DrugBank_ID":"DB00443","pref_name":"BETAMETHASONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1961,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1962,"availability_type":0,"indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"betamethasone","MOAclue":"Glucocorticoid receptor agonist; Anti-inflammatory","mergeMOA":"Glucocorticoid receptor agonist; Anti-inflammatory","t_gn_sym":"NR3C1","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A02180903","pert_iname":"betamethasone","canonical_smiles":"C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO","inchi_key":"UREBDLICKHMUKA-REKGUKDCSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"9782","chembl_id":"CHEMBL632","molregno":27152,"PubChem_ID":9782,"DrugBank_ID":"DB00443","pref_name":"BETAMETHASONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1961,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1962,"availability_type":0,"indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"betamethasone","MOAclue":"Glucocorticoid receptor agonist; Anti-inflammatory","mergeMOA":"Glucocorticoid receptor agonist; Anti-inflammatory","t_gn_sym":"NR3C1","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A92177080","pert_iname":"betamethasone-acetate","canonical_smiles":"C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O","inchi_key":"AKUJBENLRBOFTD-DKNQJTFPSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"443967","chembl_id":"CHEMBL1200538","molregno":674489,"PubChem_ID":443967,"pref_name":"BETAMETHASONE ACETATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1965,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"betamethasone-acetate","mergeMOA":"Glucocorticoid receptor agonist","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A80594172","pert_iname":"betamethasone-valerate","canonical_smiles":"CCCCC(=O)O[C@@]1([C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]12C)C(=O)CO","inchi_key":"SNHRLVCMMWUAJD-FHOZUDJNSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","NameAliasMer":"betamethasone-valerate","mergeMOA":"Glucocorticoid receptor agonist","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A34299591","pert_iname":"budesonide","canonical_smiles":"CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","inchi_key":"VOVIALXJUBGFJZ-KWVAZRHASA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"5281004","chembl_id":"CHEMBL1370","molregno":313314,"PubChem_ID":5281004,"DrugBank_ID":"DB01222","pref_name":"BUDESONIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1994,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1979,"availability_type":2,"usan_stem":"-onide","usan_stem_definition":"topical steroids (acetal derivatives)","indication_class":"Anti-Inflammatory","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"budesonide","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"BGLAP; CCL11; CCL5; CSF2; CYP3A5; CYP3A7; ICAM1; IL4; IL5; IL8; NR3C1","mergeTargets":"NR3C1; BGLAP; CCL11; CCL5; CSF2; CYP3A5; CYP3A7; ICAM1; IL4; IL5; IL8","Ntar":11,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Adaptive Immune System; Aflatoxin activation and detoxification; Biological oxidations; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Extracellular matrix organization; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infectious disease; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of proteins; Nuclear Receptor transcription pathway; PERK regulates gene expression; PTK6 Expression; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Post-translational protein modification; Potential therapeutics for SARS; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Removal of aminoterminal propeptides from gamma-carboxylated proteins; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Unfolded Protein Response (UPR); Xenobiotics"}
{"pert_id":"BRD-A58753560","pert_iname":"budesonide","canonical_smiles":"CCCC1O[C@@H]2C[C@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","inchi_key":"VOVIALXJUBGFJZ-JQDNLURHSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"5281004","chembl_id":"CHEMBL1370","molregno":313314,"PubChem_ID":5281004,"DrugBank_ID":"DB01222","pref_name":"BUDESONIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1994,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1979,"availability_type":2,"usan_stem":"-onide","usan_stem_definition":"topical steroids (acetal derivatives)","indication_class":"Anti-Inflammatory","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"budesonide","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"BGLAP; CCL11; CCL5; CSF2; CYP3A5; CYP3A7; ICAM1; IL4; IL5; IL8; NR3C1","mergeTargets":"NR3C1; BGLAP; CCL11; CCL5; CSF2; CYP3A5; CYP3A7; ICAM1; IL4; IL5; IL8","Ntar":11,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Adaptive Immune System; Aflatoxin activation and detoxification; Biological oxidations; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Extracellular matrix organization; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infectious disease; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of proteins; Nuclear Receptor transcription pathway; PERK regulates gene expression; PTK6 Expression; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Post-translational protein modification; Potential therapeutics for SARS; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Removal of aminoterminal propeptides from gamma-carboxylated proteins; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Unfolded Protein Response (UPR); Xenobiotics"}
{"pert_id":"BRD-A60571864","pert_iname":"budesonide","canonical_smiles":"CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4[C@@H](O)CC3(C)[C@@]2(O1)C(=O)CO","inchi_key":"VOVIALXJUBGFJZ-NECQTEFJSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"5281004","chembl_id":"CHEMBL1370","molregno":313314,"PubChem_ID":5281004,"DrugBank_ID":"DB01222","pref_name":"BUDESONIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1994,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1979,"availability_type":2,"usan_stem":"-onide","usan_stem_definition":"topical steroids (acetal derivatives)","indication_class":"Anti-Inflammatory","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"budesonide","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"BGLAP; CCL11; CCL5; CSF2; CYP3A5; CYP3A7; ICAM1; IL4; IL5; IL8; NR3C1","mergeTargets":"NR3C1; BGLAP; CCL11; CCL5; CSF2; CYP3A5; CYP3A7; ICAM1; IL4; IL5; IL8","Ntar":11,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Adaptive Immune System; Aflatoxin activation and detoxification; Biological oxidations; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Extracellular matrix organization; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infectious disease; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of proteins; Nuclear Receptor transcription pathway; PERK regulates gene expression; PTK6 Expression; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Post-translational protein modification; Potential therapeutics for SARS; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Removal of aminoterminal propeptides from gamma-carboxylated proteins; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Unfolded Protein Response (UPR); Xenobiotics"}
{"pert_id":"BRD-A82238138","pert_iname":"budesonide","canonical_smiles":"CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO","inchi_key":"VOVIALXJUBGFJZ-UHFFFAOYSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"5281004","chembl_id":"CHEMBL1370","molregno":313314,"PubChem_ID":5281004,"DrugBank_ID":"DB01222","pref_name":"BUDESONIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1994,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1979,"availability_type":2,"usan_stem":"-onide","usan_stem_definition":"topical steroids (acetal derivatives)","indication_class":"Anti-Inflammatory","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"budesonide","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"BGLAP; CCL11; CCL5; CSF2; CYP3A5; CYP3A7; ICAM1; IL4; IL5; IL8; NR3C1","mergeTargets":"NR3C1; BGLAP; CCL11; CCL5; CSF2; CYP3A5; CYP3A7; ICAM1; IL4; IL5; IL8","Ntar":11,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Adaptive Immune System; Aflatoxin activation and detoxification; Biological oxidations; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chemokine receptors bind chemokines; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Extracellular matrix organization; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell; Infectious disease; Integrin cell surface interactions; Interferon Signaling; Interferon gamma signaling; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-10 signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of proteins; Nuclear Receptor transcription pathway; PERK regulates gene expression; PTK6 Expression; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Post-translational protein modification; Potential therapeutics for SARS; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Removal of aminoterminal propeptides from gamma-carboxylated proteins; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Unfolded Protein Response (UPR); Xenobiotics"}
{"pert_id":"BRD-K35245662","pert_iname":"ciclesonide","canonical_smiles":"CC(C)C(=O)OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]21C)C1CCCCC1","inchi_key":"LUKZNWIVRBCLON-GXOBDPJESA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","NameAliasMer":"ciclesonide","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; SERPINA6","mergeTargets":"NR3C1; SERPINA6","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K10799896","pert_iname":"clobetasol","canonical_smiles":"CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)CCl","inchi_key":"CBGUOGMQLZIXBE-XGQKBEPLSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"5311051","chembl_id":"CHEMBL1201362","molregno":675313,"PubChem_ID":5311051,"DrugBank_ID":"DB11750","pref_name":"CLOBETASOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"clobetasol","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; PLA2G1B","mergeTargets":"NR3C1; PLA2G1B","Ntar":2,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of PA; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K84443303","pert_iname":"clobetasol","canonical_smiles":"CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl","inchi_key":"CBGUOGMQLZIXBE-ZOQAIDMISA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"5311051","chembl_id":"CHEMBL1201362","molregno":675313,"PubChem_ID":5311051,"DrugBank_ID":"DB11750","pref_name":"CLOBETASOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"clobetasol","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; PLA2G1B","mergeTargets":"NR3C1; PLA2G1B","Ntar":2,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of PA; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A26095496","pert_iname":"clobetasol","canonical_smiles":"CCC(=O)O[C@@]1([C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)CCl","inchi_key":"CBGUOGMQLZIXBE-BHPVMOEKSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"5311051","chembl_id":"CHEMBL1201362","molregno":675313,"PubChem_ID":5311051,"DrugBank_ID":"DB11750","pref_name":"CLOBETASOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"clobetasol","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; PLA2G1B","mergeTargets":"NR3C1; PLA2G1B","Ntar":2,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of PA; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A63894585","pert_iname":"clobetasol","canonical_smiles":"CCC(=O)OC1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)CCl","inchi_key":"CBGUOGMQLZIXBE-DZLFUUCZSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"5311051","chembl_id":"CHEMBL1201362","molregno":675313,"PubChem_ID":5311051,"DrugBank_ID":"DB11750","pref_name":"CLOBETASOL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"clobetasol","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; PLA2G1B","mergeTargets":"NR3C1; PLA2G1B","Ntar":2,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of PA; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K81925854","pert_iname":"clocortolone","canonical_smiles":"C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C","inchi_key":"SXYZQZLHAIHKKY-HLHNMYILSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"56840865","NameAliasMer":"clocortolone","MOAclue":"Glucocorticoid receptor agonist; Steroid","mergeMOA":"Glucocorticoid receptor agonist; Steroid","t_gn_sym":"NR3C1; PLA2G1B","mergeTargets":"NR3C1; PLA2G1B","Ntar":2,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of PA; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K53342282","pert_iname":"cortisol","canonical_smiles":"CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C","inchi_key":"ALEXXDVDDISNDU-FPNXCIAJSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"73707472","NameAliasMer":"cortisol","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"ADIPOQ; AKR1D1; ANXA1; CYP11B1; CYP21A2; HSD11B2; HSD3B1; HSD3B2; LPL; POMC; RETN; SERPINA6","mergeTargets":"NR3C1; ADIPOQ; AKR1D1; ANXA1; CYP11B1; CYP21A2; HSD11B2; HSD3B1; HSD3B2; LPL; POMC; RETN; SERPINA6","Ntar":13,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AMPK inhibits chREBP transcriptional activation activity; Androgen biosynthesis; Anti-inflammatory response favouring Leishmania parasite infection; Assembly of active LPL and LIPC lipase complexes; Bile acid and bile salt metabolism; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Chylomicron remodeling; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Defective ACTH causes obesity and POMCD; Defective CYP11B1 causes AH4; Defective CYP21A2 causes AH3; Developmental Biology; Disease; Diseases of metabolism; Endogenous sterols; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interleukin-4 and Interleukin-13 signaling; Leishmania infection; Leishmania parasite growth and survival; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Mineralocorticoid biosynthesis; Muscle contraction; Neutrophil degranulation; Nuclear Receptor transcription pathway; Opioid Signalling; PTK6 Expression; Peptide hormone biosynthesis; Peptide hormone metabolism; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; Retinoid metabolism and transport; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Smooth Muscle Contraction; Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of bile acids and bile salts via 27-hydroxycholesterol; Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol; Transcriptional regulation by RUNX2; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; Visual phototransduction"}
{"pert_id":"BRD-K86161929","pert_iname":"cortisone-acetate","canonical_smiles":"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C","inchi_key":"ITRJWOMZKQRYTA-RFZYENFJSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"5745","chembl_id":"CHEMBL1650","molregno":487711,"PubChem_ID":5745,"DrugBank_ID":"DB01380","pref_name":"CORTISONE ACETATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1950,"oral":1,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cortisone-acetate","mergeMOA":"Glucocorticoid receptor agonist","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A54487287","pert_iname":"cortisone-acetate","canonical_smiles":"CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(=O)C[C@]12C","inchi_key":"ITRJWOMZKQRYTA-XLSOAHDVSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"5745","chembl_id":"CHEMBL1650","molregno":487711,"PubChem_ID":5745,"DrugBank_ID":"DB01380","pref_name":"CORTISONE ACETATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1950,"oral":1,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"cortisone-acetate","mergeMOA":"Glucocorticoid receptor agonist","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K96006502","pert_iname":"deflazacort","canonical_smiles":"CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]21C","inchi_key":"FBHSPRKOSMHSIF-IXOLEQHTSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"73707512","NameAliasMer":"deflazacort","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"BGLAP","mergeTargets":"NR3C1; BGLAP","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Removal of aminoterminal propeptides from gamma-carboxylated proteins; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus"}
{"pert_id":"BRD-K45192137","pert_iname":"dexamethasone","canonical_smiles":"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)CO","inchi_key":"UREBDLICKHMUKA-UWJHKKLZSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"5743","chembl_id":"CHEMBL384467","molregno":365281,"PubChem_ID":5743,"DrugBank_ID":"DB01234","pref_name":"DEXAMETHASONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1958,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dexamethasone","MOAclue":"Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor modulator; Corticosteroid agonist","mergeMOA":"Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor modulator; Corticosteroid agonist","t_gn_sym":"ANXA1; CYP3A4; CYP3A5; NOS2; NR0B1; NR1I2; NR3C1; NR3C2; PER2; PIN1","mergeTargets":"NR3C1; ANXA1; CYP3A4; CYP3A5; NOS2; NR0B1; NR1I2; NR3C2; PER2; PIN1","Ntar":10,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Antiviral mechanism by IFN-stimulated genes; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interferon Signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Negative regulators of DDX58/IFIH1 signaling; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; PI5P Regulates TP53 Acetylation; PTK6 Expression; Peptide ligand-binding receptors; Peroxisomal protein import; Phase I - Functionalization of compounds; Platelet homeostasis; Post-translational protein modification; Potential therapeutics for SARS; Protein localization; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Phosphorylation; Response of Mtb to phagocytosis; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Smooth Muscle Contraction; Suppression of phagosomal maturation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Xenobiotics"}
{"pert_id":"BRD-K38775274","pert_iname":"dexamethasone","canonical_smiles":"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO","inchi_key":"UREBDLICKHMUKA-CXSFZGCWSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"5743","chembl_id":"CHEMBL384467","molregno":365281,"PubChem_ID":5743,"DrugBank_ID":"DB01234","pref_name":"DEXAMETHASONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1958,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dexamethasone","MOAclue":"Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor modulator; Corticosteroid agonist","mergeMOA":"Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor modulator; Corticosteroid agonist","t_gn_sym":"ANXA1; CYP3A4; CYP3A5; NOS2; NR0B1; NR1I2; NR3C1; NR3C2; PER2; PIN1","mergeTargets":"NR3C1; ANXA1; CYP3A4; CYP3A5; NOS2; NR0B1; NR1I2; NR3C2; PER2; PIN1","Ntar":10,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Antiviral mechanism by IFN-stimulated genes; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interferon Signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Negative regulators of DDX58/IFIH1 signaling; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; PI5P Regulates TP53 Acetylation; PTK6 Expression; Peptide ligand-binding receptors; Peroxisomal protein import; Phase I - Functionalization of compounds; Platelet homeostasis; Post-translational protein modification; Potential therapeutics for SARS; Protein localization; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Phosphorylation; Response of Mtb to phagocytosis; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Smooth Muscle Contraction; Suppression of phagosomal maturation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Xenobiotics"}
{"pert_id":"BRD-K30207000","pert_iname":"dexamethasone","canonical_smiles":"C[C@@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O","inchi_key":"AKUJBENLRBOFTD-ARBOEXFKSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"5743","chembl_id":"CHEMBL384467","molregno":365281,"PubChem_ID":5743,"DrugBank_ID":"DB01234","pref_name":"DEXAMETHASONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1958,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dexamethasone","MOAclue":"Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor modulator; Corticosteroid agonist","mergeMOA":"Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor modulator; Corticosteroid agonist","t_gn_sym":"ANXA1; CYP3A4; CYP3A5; NOS2; NR0B1; NR1I2; NR3C1; NR3C2; PER2; PIN1","mergeTargets":"NR3C1; ANXA1; CYP3A4; CYP3A5; NOS2; NR0B1; NR1I2; NR3C2; PER2; PIN1","Ntar":10,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Antiviral mechanism by IFN-stimulated genes; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interferon Signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Negative regulators of DDX58/IFIH1 signaling; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; PI5P Regulates TP53 Acetylation; PTK6 Expression; Peptide ligand-binding receptors; Peroxisomal protein import; Phase I - Functionalization of compounds; Platelet homeostasis; Post-translational protein modification; Potential therapeutics for SARS; Protein localization; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Phosphorylation; Response of Mtb to phagocytosis; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Smooth Muscle Contraction; Suppression of phagosomal maturation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Xenobiotics"}
{"pert_id":"BRD-A10188456","pert_iname":"dexamethasone","canonical_smiles":"C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO","inchi_key":"UREBDLICKHMUKA-QCYOSJOCSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"5743","chembl_id":"CHEMBL384467","molregno":365281,"PubChem_ID":5743,"DrugBank_ID":"DB01234","pref_name":"DEXAMETHASONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1958,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dexamethasone","MOAclue":"Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor modulator; Corticosteroid agonist","mergeMOA":"Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor modulator; Corticosteroid agonist","t_gn_sym":"ANXA1; CYP3A4; CYP3A5; NOS2; NR0B1; NR1I2; NR3C1; NR3C2; PER2; PIN1","mergeTargets":"NR3C1; ANXA1; CYP3A4; CYP3A5; NOS2; NR0B1; NR1I2; NR3C2; PER2; PIN1","Ntar":10,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Antiviral mechanism by IFN-stimulated genes; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interferon Signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Negative regulators of DDX58/IFIH1 signaling; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; PI5P Regulates TP53 Acetylation; PTK6 Expression; Peptide ligand-binding receptors; Peroxisomal protein import; Phase I - Functionalization of compounds; Platelet homeostasis; Post-translational protein modification; Potential therapeutics for SARS; Protein localization; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Phosphorylation; Response of Mtb to phagocytosis; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Smooth Muscle Contraction; Suppression of phagosomal maturation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Xenobiotics"}
{"pert_id":"BRD-A69951442","pert_iname":"dexamethasone","canonical_smiles":"C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@]3(F)[C@@H](O)CC2(C)[C@]1(O)C(=O)CO","inchi_key":"UREBDLICKHMUKA-HIERVMNKSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"5743","chembl_id":"CHEMBL384467","molregno":365281,"PubChem_ID":5743,"DrugBank_ID":"DB01234","pref_name":"DEXAMETHASONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1958,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dexamethasone","MOAclue":"Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor modulator; Corticosteroid agonist","mergeMOA":"Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor modulator; Corticosteroid agonist","t_gn_sym":"ANXA1; CYP3A4; CYP3A5; NOS2; NR0B1; NR1I2; NR3C1; NR3C2; PER2; PIN1","mergeTargets":"NR3C1; ANXA1; CYP3A4; CYP3A5; NOS2; NR0B1; NR1I2; NR3C2; PER2; PIN1","Ntar":10,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Antiviral mechanism by IFN-stimulated genes; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interferon Signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Negative regulators of DDX58/IFIH1 signaling; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; PI5P Regulates TP53 Acetylation; PTK6 Expression; Peptide ligand-binding receptors; Peroxisomal protein import; Phase I - Functionalization of compounds; Platelet homeostasis; Post-translational protein modification; Potential therapeutics for SARS; Protein localization; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Phosphorylation; Response of Mtb to phagocytosis; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Smooth Muscle Contraction; Suppression of phagosomal maturation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Xenobiotics"}
{"pert_id":"BRD-K00835182","pert_iname":"dexamethasone","canonical_smiles":"C[C@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO","inchi_key":"UREBDLICKHMUKA-BGFPPJMDSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"5743","chembl_id":"CHEMBL384467","molregno":365281,"PubChem_ID":5743,"DrugBank_ID":"DB01234","pref_name":"DEXAMETHASONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1958,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dexamethasone","MOAclue":"Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor modulator; Corticosteroid agonist","mergeMOA":"Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor modulator; Corticosteroid agonist","t_gn_sym":"ANXA1; CYP3A4; CYP3A5; NOS2; NR0B1; NR1I2; NR3C1; NR3C2; PER2; PIN1","mergeTargets":"NR3C1; ANXA1; CYP3A4; CYP3A5; NOS2; NR0B1; NR1I2; NR3C2; PER2; PIN1","Ntar":10,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Antiviral mechanism by IFN-stimulated genes; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interferon Signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Negative regulators of DDX58/IFIH1 signaling; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; PI5P Regulates TP53 Acetylation; PTK6 Expression; Peptide ligand-binding receptors; Peroxisomal protein import; Phase I - Functionalization of compounds; Platelet homeostasis; Post-translational protein modification; Potential therapeutics for SARS; Protein localization; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Phosphorylation; Response of Mtb to phagocytosis; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Smooth Muscle Contraction; Suppression of phagosomal maturation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Xenobiotics"}
{"pert_id":"BRD-A35108200","pert_iname":"dexamethasone","canonical_smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO","inchi_key":"UREBDLICKHMUKA-UHFFFAOYSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"5743","chembl_id":"CHEMBL384467","molregno":365281,"PubChem_ID":5743,"DrugBank_ID":"DB01234","pref_name":"DEXAMETHASONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1958,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"dexamethasone","MOAclue":"Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor modulator; Corticosteroid agonist","mergeMOA":"Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Glucocorticoid receptor modulator; Corticosteroid agonist","t_gn_sym":"ANXA1; CYP3A4; CYP3A5; NOS2; NR0B1; NR1I2; NR3C1; NR3C2; PER2; PIN1","mergeTargets":"NR3C1; ANXA1; CYP3A4; CYP3A5; NOS2; NR0B1; NR1I2; NR3C2; PER2; PIN1","Ntar":10,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Antiviral mechanism by IFN-stimulated genes; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; DDX58/IFIH1-mediated induction of interferon-alpha/beta; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interferon Signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Negative regulators of DDX58/IFIH1 signaling; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; PI5P Regulates TP53 Acetylation; PTK6 Expression; Peptide ligand-binding receptors; Peroxisomal protein import; Phase I - Functionalization of compounds; Platelet homeostasis; Post-translational protein modification; Potential therapeutics for SARS; Protein localization; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Phosphorylation; Response of Mtb to phagocytosis; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Smooth Muscle Contraction; Suppression of phagosomal maturation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Xenobiotics"}
{"pert_id":"BRD-K17041687","pert_iname":"diflorasone","canonical_smiles":"C[C@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(C)=O)C(=O)COC(C)=O","inchi_key":"BOBLHFUVNSFZPJ-VPQUHHNCSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"52897293","NameAliasMer":"diflorasone","MOAclue":"Corticosteroid agonist; Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Immunosuppressant","mergeMOA":"Glucocorticoid receptor agonist; Corticosteroid agonist; Cytochrome P450 inhibitor; Immunosuppressant","t_gn_sym":"NR3C1; PLA2G1B","mergeTargets":"NR3C1; PLA2G1B","Ntar":2,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of PA; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K17674993","pert_iname":"diflorasone","canonical_smiles":"C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C)C(=O)COC(=O)C","inchi_key":"BOBLHFUVNSFZPJ-JOYXJVLSSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"52897293","NameAliasMer":"diflorasone","MOAclue":"Corticosteroid agonist; Glucocorticoid receptor agonist; Cytochrome P450 inhibitor; Immunosuppressant","mergeMOA":"Glucocorticoid receptor agonist; Corticosteroid agonist; Cytochrome P450 inhibitor; Immunosuppressant","t_gn_sym":"NR3C1; PLA2G1B","mergeTargets":"NR3C1; PLA2G1B","Ntar":2,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of PA; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A38749782","pert_iname":"fludrocortisone-acetate","canonical_smiles":"CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C","inchi_key":"SYWHXTATXSMDSB-JORUCDAYSA-N","target":"NR3C2","MOA":"Glucocorticoid receptor agonist; Mineralocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"225609","chembl_id":"CHEMBL1201010","molregno":674961,"PubChem_ID":225609,"pref_name":"FLUDROCORTISONE ACETATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1955,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-cort-","usan_stem_definition":"cortisone derivatives","indication_class":"Adrenocortical Steroid (salt-regulating)","withdrawn_flag":0,"mechanism_of_action":"Mineralocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"fludrocortisone-acetate","mergeMOA":"Glucocorticoid receptor agonist; Mineralocorticoid receptor agonist","mergeTargets":"NR3C2","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-A01346607","pert_iname":"flumetasone","canonical_smiles":"C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO","inchi_key":"WXURHACBFYSXBI-DRBBXQFKSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"5702178","NameAliasMer":"flumetasone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; PLA2G1B","mergeTargets":"NR3C1; PLA2G1B","Ntar":2,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Phospholipid metabolism; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Synthesis of PA; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A59943784","pert_iname":"fluticasone","canonical_smiles":"CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(CC(=O)CO)C(=O)SCF","inchi_key":"RZXNVYCLMORIIB-UHFFFAOYSA-N","target":"NR3C1; PGR","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"44483336","NameAliasMer":"fluticasone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"CYP3A5; CYP3A7; NR3C1; NR3C2; PGR; PLA2G4A","mergeTargets":"NR3C1; PGR; CYP3A5; CYP3A7; NR3C2; PLA2G4A","Ntar":6,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Acyl chain remodeling of CL; Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; COPI-independent Golgi-to-ER retrograde traffic; Ca-dependent events; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Disease; ESR-mediated signaling; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Golgi-to-ER retrograde transport; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; Hydrolysis of LPC; Infectious disease; Intra-Golgi and retrograde Golgi-to-ER traffic; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Opioid Signalling; PLC beta mediated events; PTK6 Expression; Phase I - Functionalization of compounds; Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signal amplification; Signaling by ERBB4; Signaling by GPCR; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Synthesis of PA; Transcriptional regulation by RUNX2; Vesicle-mediated transport; Xenobiotics; phospho-PLA2 pathway"}
{"pert_id":"BRD-K14791739","pert_iname":"fluticasone","canonical_smiles":"CCC(=O)O[C@]1([C@H](C)C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C)C(=O)SCF","inchi_key":"WMWTYOKRWGGJOA-GFDKJMNNSA-N","target":"NR3C1; PGR","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"44483336","NameAliasMer":"fluticasone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"CYP3A5; CYP3A7; NR3C1; NR3C2; PGR; PLA2G4A","mergeTargets":"NR3C1; PGR; CYP3A5; CYP3A7; NR3C2; PLA2G4A","Ntar":6,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Acyl chain remodeling of CL; Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; COPI-independent Golgi-to-ER retrograde traffic; Ca-dependent events; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Disease; ESR-mediated signaling; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Golgi-to-ER retrograde transport; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; Hydrolysis of LPC; Infectious disease; Intra-Golgi and retrograde Golgi-to-ER traffic; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Opioid Signalling; PLC beta mediated events; PTK6 Expression; Phase I - Functionalization of compounds; Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signal amplification; Signaling by ERBB4; Signaling by GPCR; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Synthesis of PA; Transcriptional regulation by RUNX2; Vesicle-mediated transport; Xenobiotics; phospho-PLA2 pathway"}
{"pert_id":"BRD-K11469942","pert_iname":"fluticasone","canonical_smiles":"CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)SCF","inchi_key":"WMWTYOKRWGGJOA-ZEVWSBCOSA-N","target":"NR3C1; PGR","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"44483336","NameAliasMer":"fluticasone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"CYP3A5; CYP3A7; NR3C1; NR3C2; PGR; PLA2G4A","mergeTargets":"NR3C1; PGR; CYP3A5; CYP3A7; NR3C2; PLA2G4A","Ntar":6,"isLAD":false,"Target_pathway":"ADP signalling through P2Y purinoceptor 1; Acyl chain remodeling of CL; Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; COPI-independent Golgi-to-ER retrograde traffic; Ca-dependent events; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Disease; ESR-mediated signaling; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glycerophospholipid biosynthesis; Golgi-to-ER retrograde transport; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; Hydrolysis of LPC; Infectious disease; Intra-Golgi and retrograde Golgi-to-ER traffic; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Opioid Signalling; PLC beta mediated events; PTK6 Expression; Phase I - Functionalization of compounds; Phospholipid metabolism; Platelet activation, signaling and aggregation; Platelet homeostasis; Platelet sensitization by LDL; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signal amplification; Signaling by ERBB4; Signaling by GPCR; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Synthesis of PA; Transcriptional regulation by RUNX2; Vesicle-mediated transport; Xenobiotics; phospho-PLA2 pathway"}
{"pert_id":"BRD-K62310379","pert_iname":"fluticasone-propionate","canonical_smiles":"CCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)SCF","inchi_key":"WMWTYOKRWGGJOA-CENSZEJFSA-N","target":"NR3C1; PGR","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"444036","chembl_id":"CHEMBL1473","molregno":401141,"PubChem_ID":444036,"DrugBank_ID":"DB00588","pref_name":"FLUTICASONE PROPIONATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1990,"oral":0,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1985,"availability_type":2,"indication_class":"Anti-Inflammatory","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"fluticasone-propionate","mergeMOA":"Glucocorticoid receptor agonist","mergeTargets":"NR3C1; PGR","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; ESR-mediated signaling; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K81709173","pert_iname":"halcinonide","canonical_smiles":"CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CCl","inchi_key":"MUQNGPZZQDCDFT-JNQJZLCISA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"73707616","NameAliasMer":"halcinonide","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; SMO","mergeTargets":"NR3C1; SMO","Ntar":2,"isLAD":false,"Target_pathway":"Activation of SMO; BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cellular responses to stimuli; Cellular responses to stress; Cilium Assembly; Circadian Clock; Class B/2 (Secretin family receptors); Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hedgehog 'off' state; Hedgehog 'on' state; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K71451869","pert_iname":"halcinonide","canonical_smiles":"CC1(C)O[C@@H]2C[C@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CCl","inchi_key":"MUQNGPZZQDCDFT-VDJZZIFASA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"73707616","NameAliasMer":"halcinonide","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; SMO","mergeTargets":"NR3C1; SMO","Ntar":2,"isLAD":false,"Target_pathway":"Activation of SMO; BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cellular responses to stimuli; Cellular responses to stress; Cilium Assembly; Circadian Clock; Class B/2 (Secretin family receptors); Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hedgehog 'off' state; Hedgehog 'on' state; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A88138582","pert_iname":"halcinonide","canonical_smiles":"CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)[C@@]2(O1)C(=O)CCl","inchi_key":"MUQNGPZZQDCDFT-RLDTZFIDSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"73707616","NameAliasMer":"halcinonide","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; SMO","mergeTargets":"NR3C1; SMO","Ntar":2,"isLAD":false,"Target_pathway":"Activation of SMO; BBSome-mediated cargo-targeting to cilium; Cargo trafficking to the periciliary membrane; Cellular responses to stimuli; Cellular responses to stress; Cilium Assembly; Circadian Clock; Class B/2 (Secretin family receptors); Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hedgehog 'off' state; Hedgehog 'on' state; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K33312228","pert_iname":"halometasone","canonical_smiles":"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO)Cl","inchi_key":"GGXMRPUKBWXVHE-MIHLVHIWSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"9846332","chembl_id":"CHEMBL1587228","molregno":1011112,"PubChem_ID":9846332,"DrugBank_ID":"DB13728","pref_name":"HALOMETASONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"halometasone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A75172220","pert_iname":"hydrocortisone","canonical_smiles":"C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@]2(O)C(=O)CO","inchi_key":"JYGXADMDTFJGBT-YDAVOWJHSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"3640","chembl_id":"CHEMBL1730629","molregno":1111360,"PubChem_ID":3640,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hydrocortisone","MOAclue":"Glucocorticoid receptor agonist; Immunosuppressant; Corticosteroid agonist","mergeMOA":"Glucocorticoid receptor agonist; Immunosuppressant; Corticosteroid agonist","t_gn_sym":"ANXA1; HSD11B2; HSD3B1; NOS2; NR3C1; NR3C2","mergeTargets":"NR3C1; ANXA1; HSD11B2; HSD3B1; NOS2; NR3C2","Ntar":6,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; Muscle contraction; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; PTK6 Expression; Peptide ligand-binding receptors; Peroxisomal protein import; Platelet homeostasis; Post-translational protein modification; Potential therapeutics for SARS; Protein localization; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulation of RUNX2 expression and activity; Response of Mtb to phagocytosis; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Smooth Muscle Contraction; Suppression of phagosomal maturation; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K93568044","pert_iname":"hydrocortisone","canonical_smiles":"C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO","inchi_key":"JYGXADMDTFJGBT-JEFZWPMTSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"3640","chembl_id":"CHEMBL1730629","molregno":1111360,"PubChem_ID":3640,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hydrocortisone","MOAclue":"Glucocorticoid receptor agonist; Immunosuppressant; Corticosteroid agonist","mergeMOA":"Glucocorticoid receptor agonist; Immunosuppressant; Corticosteroid agonist","t_gn_sym":"ANXA1; HSD11B2; HSD3B1; NOS2; NR3C1; NR3C2","mergeTargets":"NR3C1; ANXA1; HSD11B2; HSD3B1; NOS2; NR3C2","Ntar":6,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; Muscle contraction; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; PTK6 Expression; Peptide ligand-binding receptors; Peroxisomal protein import; Platelet homeostasis; Post-translational protein modification; Potential therapeutics for SARS; Protein localization; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulation of RUNX2 expression and activity; Response of Mtb to phagocytosis; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Smooth Muscle Contraction; Suppression of phagosomal maturation; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K73978287","pert_iname":"hydrocortisone","canonical_smiles":"C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)COC(=O)CCC(=O)O","inchi_key":"VWQWXZAWFPZJDA-VDINROJTSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"3640","chembl_id":"CHEMBL1730629","molregno":1111360,"PubChem_ID":3640,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hydrocortisone","MOAclue":"Glucocorticoid receptor agonist; Immunosuppressant; Corticosteroid agonist","mergeMOA":"Glucocorticoid receptor agonist; Immunosuppressant; Corticosteroid agonist","t_gn_sym":"ANXA1; HSD11B2; HSD3B1; NOS2; NR3C1; NR3C2","mergeTargets":"NR3C1; ANXA1; HSD11B2; HSD3B1; NOS2; NR3C2","Ntar":6,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; Muscle contraction; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; PTK6 Expression; Peptide ligand-binding receptors; Peroxisomal protein import; Platelet homeostasis; Post-translational protein modification; Potential therapeutics for SARS; Protein localization; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulation of RUNX2 expression and activity; Response of Mtb to phagocytosis; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Smooth Muscle Contraction; Suppression of phagosomal maturation; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A73635141","pert_iname":"hydrocortisone","canonical_smiles":"CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO","inchi_key":"JYGXADMDTFJGBT-UHFFFAOYSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"3640","chembl_id":"CHEMBL1730629","molregno":1111360,"PubChem_ID":3640,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hydrocortisone","MOAclue":"Glucocorticoid receptor agonist; Immunosuppressant; Corticosteroid agonist","mergeMOA":"Glucocorticoid receptor agonist; Immunosuppressant; Corticosteroid agonist","t_gn_sym":"ANXA1; HSD11B2; HSD3B1; NOS2; NR3C1; NR3C2","mergeTargets":"NR3C1; ANXA1; HSD11B2; HSD3B1; NOS2; NR3C2","Ntar":6,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; Muscle contraction; Nitric oxide stimulates guanylate cyclase; Nuclear Receptor transcription pathway; PTK6 Expression; Peptide ligand-binding receptors; Peroxisomal protein import; Platelet homeostasis; Post-translational protein modification; Potential therapeutics for SARS; Protein localization; RNA Polymerase II Transcription; ROS and RNS production in phagocytes; Regulation of RUNX2 expression and activity; Response of Mtb to phagocytosis; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Smooth Muscle Contraction; Suppression of phagosomal maturation; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A07000685","pert_iname":"hydrocortisone-hemisuccinate","canonical_smiles":"C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@]2(O)C(=O)COC(=O)CCC(O)=O","inchi_key":"VWQWXZAWFPZJDA-PILPDLGISA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"16623","chembl_id":"CHEMBL977","molregno":99284,"PubChem_ID":16623,"DrugBank_ID":"DB14545","pref_name":"HYDROCORTISONE HEMISUCCINATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1955,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-cort-","usan_stem_definition":"cortisone derivatives","indication_class":"Adrenocortical Steroid,Glucocorticoid","withdrawn_flag":0,"NameAliasMer":"hydrocortisone-hemisuccinate","mergeMOA":"Glucocorticoid receptor agonist","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K01014769","pert_iname":"isoflupredone","canonical_smiles":"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C","inchi_key":"ZOCUOMKMBMEYQV-YQKAUVFSSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"51397657","NameAliasMer":"isoflupredone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K29173907","pert_iname":"isoflupredone-acetate","canonical_smiles":"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C","inchi_key":"ZOCUOMKMBMEYQV-GSLJADNHSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"224246","chembl_id":"CHEMBL1608183","molregno":1032067,"PubChem_ID":224246,"DrugBank_ID":"DB14640","pref_name":"ISOFLUPREDONE ACETATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1976,"usan_stem":"-pred-","usan_stem_definition":"prednisone and prednisolone derivatives","indication_class":"Anti-Inflammatory","withdrawn_flag":0,"NameAliasMer":"isoflupredone-acetate","mergeMOA":"Glucocorticoid receptor agonist","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K56515112","pert_iname":"medrysone","canonical_smiles":"C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14","inchi_key":"GZENKSODFLBBHQ-XVDJYXIYSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"5702081","NameAliasMer":"medrysone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K13688115","pert_iname":"medrysone","canonical_smiles":"C[C@H]1C[C@H]2[C@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)CCC(=O)C=C12","inchi_key":"GZENKSODFLBBHQ-WXWRWIGRSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"5702081","NameAliasMer":"medrysone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A20126139","pert_iname":"medrysone","canonical_smiles":"C[C@H]1CC2C3CC[C@H](C(C)=O)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CCC(=O)C=C12","inchi_key":"GZENKSODFLBBHQ-IENIWFQZSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"5702081","NameAliasMer":"medrysone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K35240538","pert_iname":"methylprednisolone","canonical_smiles":"C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14","inchi_key":"VHRSUDSXCMQTMA-XRDLKPKISA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"6741","chembl_id":"CHEMBL650","molregno":27575,"PubChem_ID":6741,"DrugBank_ID":"DB00959","pref_name":"METHYLPREDNISOLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1957,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-pred-","usan_stem_definition":"prednisone and prednisolone derivatives","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"methylprednisolone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"CRP; IL10; IL6; IL8; NR3C1; TAT","mergeTargets":"NR3C1; CRP; IL10; IL6; IL8; TAT","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ATF4 activates genes in response to endoplasmic reticulum  stress; Anti-inflammatory response favouring Leishmania parasite infection; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Classical antibody-mediated complement activation; Complement cascade; Creation of C4 and C2 activators; Cytokine Signaling in Immune system; Disease; FCGR3A-mediated IL10 synthesis; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Initial triggering of complement; Innate Immune System; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Leishmania infection; Leishmania parasite growth and survival; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism; Metabolism of amino acids and derivatives; Metabolism of proteins; Nuclear Receptor transcription pathway; PERK regulates gene expression; PTK6 Expression; Phenylalanine and tyrosine metabolism; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; RAF-independent MAPK1/3 activation; RNA Polymerase II Transcription; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX2; Tyrosine catabolism; Unfolded Protein Response (UPR)"}
{"pert_id":"BRD-A53176877","pert_iname":"methylprednisolone","canonical_smiles":"C[C@H]1CC2C3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)C2[C@@]2(C)C=CC(=O)C=C12","inchi_key":"VHRSUDSXCMQTMA-IETLARDKSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"6741","chembl_id":"CHEMBL650","molregno":27575,"PubChem_ID":6741,"DrugBank_ID":"DB00959","pref_name":"METHYLPREDNISOLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1957,"oral":1,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"-pred-","usan_stem_definition":"prednisone and prednisolone derivatives","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"methylprednisolone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"CRP; IL10; IL6; IL8; NR3C1; TAT","mergeTargets":"NR3C1; CRP; IL10; IL6; IL8; TAT","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ATF4 activates genes in response to endoplasmic reticulum  stress; Anti-inflammatory response favouring Leishmania parasite infection; CD163 mediating an anti-inflammatory response; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Classical antibody-mediated complement activation; Complement cascade; Creation of C4 and C2 activators; Cytokine Signaling in Immune system; Disease; FCGR3A-mediated IL10 synthesis; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Initial triggering of complement; Innate Immune System; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-4 and Interleukin-13 signaling; Interleukin-6 family signaling; Interleukin-6 signaling; Leishmania infection; Leishmania parasite growth and survival; MAPK family signaling cascades; MAPK1 (ERK2) activation; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Metabolism; Metabolism of amino acids and derivatives; Metabolism of proteins; Nuclear Receptor transcription pathway; PERK regulates gene expression; PTK6 Expression; Phenylalanine and tyrosine metabolism; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; RAF-independent MAPK1/3 activation; RNA Polymerase II Transcription; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional Regulation by VENTX; Transcriptional regulation by RUNX2; Tyrosine catabolism; Unfolded Protein Response (UPR)"}
{"pert_id":"BRD-K92310201","pert_iname":"mometasone","canonical_smiles":"C[C@@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl","inchi_key":"WOFMFGQZHJDGCX-CLWZPKSSSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"441336","chembl_id":"CHEMBL1161","molregno":187696,"PubChem_ID":441336,"DrugBank_ID":"DB14512","pref_name":"MOMETASONE FUROATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1987,"oral":0,"parenteral":0,"topical":1,"natural_product":1,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"indication_class":"Steroid (topical)","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"mometasone","MOAclue":"Glucocorticoid receptor agonist; Immunosuppressant","mergeMOA":"Glucocorticoid receptor agonist; Immunosuppressant","t_gn_sym":"NR3C1; PGR","mergeTargets":"NR3C1; PGR","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; ESR-mediated signaling; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K87990216","pert_iname":"piretanide","canonical_smiles":"NS(=O)(=O)c1cc(cc(N2CCCC2)c1Oc1ccccc1)C(O)=O","inchi_key":"UJEWTUDSLQGTOA-UHFFFAOYSA-N","target":"SLC12A1; SLC12A2","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"4849","chembl_id":"CHEMBL349803","molregno":258666,"PubChem_ID":4849,"DrugBank_ID":"DB02925","pref_name":"PIRETANIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"availability_type":-1,"usan_stem":"-etanide","usan_stem_definition":"diuretics (piretanide type)","indication_class":"Diuretic","withdrawn_flag":0,"NameAliasMer":"piretanide","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"SLC12A1; SLC12A2","mergeTargets":"SLC12A1; SLC12A2","Ntar":2,"isLAD":false,"Target_pathway":"Cation-coupled Chloride cotransporters; Defective SLC12A1 causes Bartter syndrome 1 (BS1); Disease; Disorders of transmembrane transporters; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-A01643550","pert_iname":"prednisolone-acetate","canonical_smiles":"CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3[C@@H](O)C[C@]12C","inchi_key":"LRJOMUJRLNCICJ-AUGMLKDDSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"5834","chembl_id":"CHEMBL1152","molregno":182546,"PubChem_ID":5834,"DrugBank_ID":"DB15566","pref_name":"PREDNISOLONE ACETATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1955,"oral":1,"parenteral":1,"topical":1,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"pred-","usan_stem_definition":"prednisone and prednisolone derivatives","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"prednisolone-acetate","mergeMOA":"Glucocorticoid receptor agonist","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A78391468","pert_iname":"prednisolone-hemisuccinate","canonical_smiles":"C[C@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@]34C)C1CC[C@]2(O)C(=O)COC(=O)CCC(O)=O","inchi_key":"APGDTXUMTIZLCJ-PILPDLGISA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"656804","chembl_id":"CHEMBL485659","molregno":484088,"PubChem_ID":656804,"DrugBank_ID":"DB14633","pref_name":"PREDNISOLONE HEMISUCCINATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_stem":"pred-","usan_stem_definition":"prednisone and prednisolone derivatives","indication_class":"Glucocorticoid","withdrawn_flag":0,"NameAliasMer":"prednisolone-hemisuccinate","mergeMOA":"Glucocorticoid receptor agonist","mergeTargets":"NR3C1","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K82624463","pert_iname":"prednisone","canonical_smiles":"C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO","inchi_key":"XOFYZVNMUHMLCC-AGXRBINYSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"5865","chembl_id":"CHEMBL635","molregno":27229,"PubChem_ID":5865,"DrugBank_ID":"DB00635","pref_name":"PREDNISONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1955,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"pred-","usan_stem_definition":"prednisone and prednisolone derivatives","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"prednisone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"HSD11B1; NR3C1; SERPINA6","mergeTargets":"NR3C1; HSD11B1; SERPINA6","Ntar":3,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K85883481","pert_iname":"prednisone","canonical_smiles":"C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO","inchi_key":"XOFYZVNMUHMLCC-ZPOLXVRWSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"5865","chembl_id":"CHEMBL635","molregno":27229,"PubChem_ID":5865,"DrugBank_ID":"DB00635","pref_name":"PREDNISONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1955,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"pred-","usan_stem_definition":"prednisone and prednisolone derivatives","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"prednisone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"HSD11B1; NR3C1; SERPINA6","mergeTargets":"NR3C1; HSD11B1; SERPINA6","Ntar":3,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A62525898","pert_iname":"prednisone","canonical_smiles":"C[C@]12CC(=O)C3C(CCC4=CC(=O)C=C[C@]34C)C1CC[C@]2(O)C(=O)CO","inchi_key":"XOFYZVNMUHMLCC-BDQMTFAOSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":1,"pubchem_cid":"5865","chembl_id":"CHEMBL635","molregno":27229,"PubChem_ID":5865,"DrugBank_ID":"DB00635","pref_name":"PREDNISONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1955,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":1,"usan_stem":"pred-","usan_stem_definition":"prednisone and prednisolone derivatives","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"prednisone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"HSD11B1; NR3C1; SERPINA6","mergeTargets":"NR3C1; HSD11B1; SERPINA6","Ntar":3,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K27218697","pert_iname":"rimexolone","canonical_smiles":"CCC(=O)[C@@]1(C)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C","inchi_key":"QTTRZHGPGKRAFB-JSOPVXQKSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"73707479","NameAliasMer":"rimexolone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; SERPINA6","mergeTargets":"NR3C1; SERPINA6","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K31627533","pert_iname":"rimexolone","canonical_smiles":"CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C","inchi_key":"QTTRZHGPGKRAFB-OOKHYKNYSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"73707479","NameAliasMer":"rimexolone","MOAclue":"Glucocorticoid receptor agonist","mergeMOA":"Glucocorticoid receptor agonist","t_gn_sym":"NR3C1; SERPINA6","mergeTargets":"NR3C1; SERPINA6","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K77554836","pert_iname":"triamcinolone","canonical_smiles":"C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO","inchi_key":"GFNANZIMVAIWHM-OBYCQNJPSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"31307","chembl_id":"CHEMBL1451","molregno":381691,"PubChem_ID":31307,"DrugBank_ID":"DB00620","pref_name":"TRIAMCINOLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1957,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":0,"usan_stem":"-olone","usan_stem_definition":"steroids (not prednisolone derivatives)","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"triamcinolone","MOAclue":"Glucocorticoid receptor agonist; Corticosteroid agonist; Immunosuppressant","mergeMOA":"Glucocorticoid receptor agonist; Corticosteroid agonist; Immunosuppressant","t_gn_sym":"BGLAP; CYP3A5; CYP3A7; NR3C1; SERPINA6","mergeTargets":"NR3C1; BGLAP; CYP3A5; CYP3A7; SERPINA6","Ntar":5,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Phase I - Functionalization of compounds; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Removal of aminoterminal propeptides from gamma-carboxylated proteins; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Xenobiotics"}
{"pert_id":"BRD-K23714869","pert_iname":"triamcinolone","canonical_smiles":"C[C@]12C[C@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO","inchi_key":"GFNANZIMVAIWHM-YAQGJSIVSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"31307","chembl_id":"CHEMBL1451","molregno":381691,"PubChem_ID":31307,"DrugBank_ID":"DB00620","pref_name":"TRIAMCINOLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1957,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":0,"usan_stem":"-olone","usan_stem_definition":"steroids (not prednisolone derivatives)","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"triamcinolone","MOAclue":"Glucocorticoid receptor agonist; Corticosteroid agonist; Immunosuppressant","mergeMOA":"Glucocorticoid receptor agonist; Corticosteroid agonist; Immunosuppressant","t_gn_sym":"BGLAP; CYP3A5; CYP3A7; NR3C1; SERPINA6","mergeTargets":"NR3C1; BGLAP; CYP3A5; CYP3A7; SERPINA6","Ntar":5,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Phase I - Functionalization of compounds; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Removal of aminoterminal propeptides from gamma-carboxylated proteins; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Xenobiotics"}
{"pert_id":"BRD-A37780065","pert_iname":"triamcinolone","canonical_smiles":"C[C@]12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=C[C@]34C)C1C[C@@H](O)[C@]2(O)C(=O)CO","inchi_key":"GFNANZIMVAIWHM-MGVPRKGPSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"31307","chembl_id":"CHEMBL1451","molregno":381691,"PubChem_ID":31307,"DrugBank_ID":"DB00620","pref_name":"TRIAMCINOLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1957,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":0,"usan_stem":"-olone","usan_stem_definition":"steroids (not prednisolone derivatives)","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"triamcinolone","MOAclue":"Glucocorticoid receptor agonist; Corticosteroid agonist; Immunosuppressant","mergeMOA":"Glucocorticoid receptor agonist; Corticosteroid agonist; Immunosuppressant","t_gn_sym":"BGLAP; CYP3A5; CYP3A7; NR3C1; SERPINA6","mergeTargets":"NR3C1; BGLAP; CYP3A5; CYP3A7; SERPINA6","Ntar":5,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Phase I - Functionalization of compounds; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Removal of aminoterminal propeptides from gamma-carboxylated proteins; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Xenobiotics"}
{"pert_id":"BRD-A30717181","pert_iname":"triamcinolone","canonical_smiles":"CC(=O)OCC(=O)[C@@]1(O)[C@@H](CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)OC(=O)C","inchi_key":"XGMPVBXKDAHORN-KUZKEXDLSA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"31307","chembl_id":"CHEMBL1451","molregno":381691,"PubChem_ID":31307,"DrugBank_ID":"DB00620","pref_name":"TRIAMCINOLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1957,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":0,"usan_stem":"-olone","usan_stem_definition":"steroids (not prednisolone derivatives)","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"triamcinolone","MOAclue":"Glucocorticoid receptor agonist; Corticosteroid agonist; Immunosuppressant","mergeMOA":"Glucocorticoid receptor agonist; Corticosteroid agonist; Immunosuppressant","t_gn_sym":"BGLAP; CYP3A5; CYP3A7; NR3C1; SERPINA6","mergeTargets":"NR3C1; BGLAP; CYP3A5; CYP3A7; SERPINA6","Ntar":5,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Phase I - Functionalization of compounds; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Removal of aminoterminal propeptides from gamma-carboxylated proteins; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Xenobiotics"}
{"pert_id":"BRD-K53790871","pert_iname":"triamcinolone","canonical_smiles":"CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","inchi_key":"YNDXUCZADRHECN-JNQJZLCISA-N","target":"NR3C1","MOA":"Glucocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"31307","chembl_id":"CHEMBL1451","molregno":381691,"PubChem_ID":31307,"DrugBank_ID":"DB00620","pref_name":"TRIAMCINOLONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1957,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":0,"usan_stem":"-olone","usan_stem_definition":"steroids (not prednisolone derivatives)","indication_class":"Glucocorticoid","withdrawn_flag":0,"mechanism_of_action":"Glucocorticoid receptor agonist","action_type":"AGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"triamcinolone","MOAclue":"Glucocorticoid receptor agonist; Corticosteroid agonist; Immunosuppressant","mergeMOA":"Glucocorticoid receptor agonist; Corticosteroid agonist; Immunosuppressant","t_gn_sym":"BGLAP; CYP3A5; CYP3A7; NR3C1; SERPINA6","mergeTargets":"NR3C1; BGLAP; CYP3A5; CYP3A7; SERPINA6","Ntar":5,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gamma carboxylation, hypusine formation and arylsulfatase activation; Gamma-carboxylation of protein precursors; Gamma-carboxylation, transport, and amino-terminal cleavage of proteins; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Phase I - Functionalization of compounds; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Removal of aminoterminal propeptides from gamma-carboxylated proteins; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2; Transport of gamma-carboxylated protein precursors from the endoplasmic reticulum to the Golgi apparatus; Xenobiotics"}
{"pert_id":"BRD-K41783120","pert_iname":"STA-5326","canonical_smiles":"Cc1cccc(C=NNc2cc(nc(OCCc3ccccn3)n2)N2CCOCC2)c1","inchi_key":"HSKAZIJJKRAJAV-KOEQRZSOSA-N","target":"IL12A","MOA":"Interleukin synthesis inhibitor","NameAliasMer":"STA-5326","mergeMOA":"Interleukin synthesis inhibitor","mergeTargets":"IL12A","Ntar":1,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Immune System; Interleukin-10 signaling; Interleukin-12 family signaling; Interleukin-12 signaling; Interleukin-35 Signalling; Interleukin-4 and Interleukin-13 signaling; Signaling by Interleukins"}
{"pert_id":"BRD-K72816382","pert_iname":"cinalukast","canonical_smiles":"CCC(CC)(CC(=O)Nc1cccc(C=Cc2nc(cs2)C3CCC3)c1)C(=O)O","inchi_key":"BZMKNPGKXJAIDV-UHFFFAOYSA-N","target":"CYSLTR1","MOA":"Leukotriene receptor antagonist","is_touchstone":1,"pubchem_cid":"6436135","chembl_id":"CHEMBL283754","molregno":26598,"PubChem_ID":6436135,"DrugBank_ID":"DB00587","pref_name":"CINALUKAST","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1993,"usan_stem":"-ast; -nal-","usan_stem_definition":"antiasthmatics/antiallergics: leukotriene receptor antagonists; narcotic agonists/antagonists (normorphine type)","indication_class":"Anti-Asthmatic (leukotriene antagonist)","withdrawn_flag":0,"NameAliasMer":"cinalukast","MOAclue":"Leukotriene receptor antagonist","mergeMOA":"Leukotriene receptor antagonist","t_gn_sym":"CYSLTR1","mergeTargets":"CYSLTR1","Ntar":1,"isLAD":false,"Target_pathway":"Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; LTC4-CYSLTR mediated IL4 production; Leishmania infection; Leishmania parasite growth and survival; Leukotriene receptors; Potential therapeutics for SARS; SARS-CoV Infections; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K69470111","pert_iname":"montelukast","canonical_smiles":"CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(O)=O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1","inchi_key":"UCHDWCPVSPXUMX-TZIWLTJVSA-N","target":"CYSLTR1","MOA":"Leukotriene receptor antagonist","is_touchstone":1,"pubchem_cid":"5284590","NameAliasMer":"montelukast","MOAclue":"Leukotriene receptor antagonist","mergeMOA":"Leukotriene receptor antagonist","t_gn_sym":"ALOX5; CCL11; CYP2C8; CYSLTR1; IL4; IL5","mergeTargets":"CYSLTR1; ALOX5; CCL11; CYP2C8; IL4; IL5","Ntar":6,"isLAD":false,"Target_pathway":"Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Eicosanoid ligand-binding receptors; Fatty acid metabolism; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Innate Immune System; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; LTC4-CYSLTR mediated IL4 production; Leishmania infection; Leishmania parasite growth and survival; Leukotriene receptors; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of lipids; Neutrophil degranulation; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Potential therapeutics for SARS; RAF/MAP kinase cascade; SARS-CoV Infections; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K99673372","pert_iname":"montelukast","canonical_smiles":"CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(O)=O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1","inchi_key":"UCHDWCPVSPXUMX-JGCGQSQUSA-N","target":"CYSLTR1","MOA":"Leukotriene receptor antagonist","is_touchstone":1,"pubchem_cid":"5284590","NameAliasMer":"montelukast","MOAclue":"Leukotriene receptor antagonist","mergeMOA":"Leukotriene receptor antagonist","t_gn_sym":"ALOX5; CCL11; CYP2C8; CYSLTR1; IL4; IL5","mergeTargets":"CYSLTR1; ALOX5; CCL11; CYP2C8; IL4; IL5","Ntar":6,"isLAD":false,"Target_pathway":"Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Eicosanoid ligand-binding receptors; Fatty acid metabolism; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Innate Immune System; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; LTC4-CYSLTR mediated IL4 production; Leishmania infection; Leishmania parasite growth and survival; Leukotriene receptors; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of lipids; Neutrophil degranulation; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Potential therapeutics for SARS; RAF/MAP kinase cascade; SARS-CoV Infections; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-A31312900","pert_iname":"montelukast","canonical_smiles":"CC(C)(O)c1ccccc1CCC(SCC1(CC(O)=O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1","inchi_key":"UCHDWCPVSPXUMX-XNTDXEJSSA-N","target":"CYSLTR1","MOA":"Leukotriene receptor antagonist","is_touchstone":1,"pubchem_cid":"5284590","NameAliasMer":"montelukast","MOAclue":"Leukotriene receptor antagonist","mergeMOA":"Leukotriene receptor antagonist","t_gn_sym":"ALOX5; CCL11; CYP2C8; CYSLTR1; IL4; IL5","mergeTargets":"CYSLTR1; ALOX5; CCL11; CYP2C8; IL4; IL5","Ntar":6,"isLAD":false,"Target_pathway":"Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of DPA-derived SPMs; Biosynthesis of DPAn-3 SPMs; Biosynthesis of DPAn-3-derived 13-series resolvins; Biosynthesis of DPAn-3-derived maresins; Biosynthesis of DPAn-3-derived protectins and resolvins; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Chemokine receptors bind chemokines; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Disease; Eicosanoid ligand-binding receptors; Fatty acid metabolism; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Innate Immune System; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; LTC4-CYSLTR mediated IL4 production; Leishmania infection; Leishmania parasite growth and survival; Leukotriene receptors; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; Metabolism of lipids; Neutrophil degranulation; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Potential therapeutics for SARS; RAF/MAP kinase cascade; SARS-CoV Infections; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of 5-eicosatetraenoic acids; Synthesis of Leukotrienes (LT) and Eoxins (EX); Synthesis of Lipoxins (LX); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K97045029","pert_iname":"pranlukast","canonical_smiles":"O=C(Nc1cccc2c1oc(cc2=O)-c1nnn[nH]1)c1ccc(OCCCCc2ccccc2)cc1","inchi_key":"NBQKINXMPLXUET-UHFFFAOYSA-N","target":"CYSLTR1; CYSLTR2","MOA":"Leukotriene receptor antagonist","is_touchstone":0,"pubchem_cid":"4887","chembl_id":"CHEMBL21333","molregno":26451,"PubChem_ID":4887,"DrugBank_ID":"DB01411","pref_name":"PRANLUKAST","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-ast","usan_stem_definition":"antiasthmatics/antiallergics: leukotriene receptor antagonists","withdrawn_flag":0,"mechanism_of_action":"Cysteinyl leukotriene receptor 1 antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Selective for CysLT1R over CysLT2R.","NameAliasMer":"pranlukast","mergeMOA":"Leukotriene receptor antagonist; Cysteinyl leukotriene receptor 1 antagonist","t_gn_sym":"CYSLTR1; IL5; NFKB1; RNASE3; TNF","mergeTargets":"CYSLTR1; CYSLTR2; IL5; NFKB1; RNASE3; TNF","Ntar":6,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Activation of NF-kappaB in B cells; Adaptive Immune System; Anti-inflammatory response favouring Leishmania parasite infection; Antimicrobial peptides; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); Class B/2 (Secretin family receptors); Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Developmental Biology; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); Eicosanoid ligand-binding receptors; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-type ligand receptors; HCMV Early Events; HCMV Infection; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Integration of energy metabolism; Interleukin receptor SHC signaling; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Interleukin-10 signaling; Interleukin-17 signaling; Interleukin-2 family signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; LTC4-CYSLTR mediated IL4 production; Leishmania infection; Leishmania parasite growth and survival; Leukotriene receptors; MAP kinase activation; MAP3K8 (TPL2)-dependent MAPK1/3 activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Metabolism; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Neutrophil degranulation; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Potential therapeutics for SARS; Purinergic signaling in leishmaniasis infection; RAF/MAP kinase cascade; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; Regulation of TNFR1 signaling; SARS-CoV Infections; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K62562723","pert_iname":"SR-2640","canonical_smiles":"OC(=O)c1ccccc1Nc1cccc(OCc2ccc3ccccc3n2)c1","inchi_key":"LMPZHLXYBWGGNT-UHFFFAOYSA-N","target":"CYSLTR1","MOA":"Leukotriene receptor antagonist","NameAliasMer":"SR-2640","mergeMOA":"Leukotriene receptor antagonist","mergeTargets":"CYSLTR1","Ntar":1,"isLAD":false,"Target_pathway":"Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; LTC4-CYSLTR mediated IL4 production; Leishmania infection; Leishmania parasite growth and survival; Leukotriene receptors; Potential therapeutics for SARS; SARS-CoV Infections; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K74765201","pert_iname":"tomelukast","canonical_smiles":"CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O","inchi_key":"MWYHLEQJTQJHSS-UHFFFAOYSA-N","target":"CYSLTR1","MOA":"Leukotriene receptor antagonist","is_touchstone":1,"pubchem_cid":"3969","chembl_id":"CHEMBL162358","molregno":266770,"PubChem_ID":3969,"pref_name":"TOMELUKAST","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1988,"usan_stem":"-ast","usan_stem_definition":"antiasthmatics/antiallergics: leukotriene receptor antagonists","indication_class":"Anti-Asthmatic (leukotriene antagonist)","withdrawn_flag":0,"NameAliasMer":"tomelukast","MOAclue":"Leukotriene receptor antagonist","mergeMOA":"Leukotriene receptor antagonist","t_gn_sym":"CYSLTR1","mergeTargets":"CYSLTR1","Ntar":1,"isLAD":false,"Target_pathway":"Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Eicosanoid ligand-binding receptors; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; LTC4-CYSLTR mediated IL4 production; Leishmania infection; Leishmania parasite growth and survival; Leukotriene receptors; Potential therapeutics for SARS; SARS-CoV Infections; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K71289571","pert_iname":"zafirlukast","canonical_smiles":"COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C","inchi_key":"YEEZWCHGZNKEEK-UHFFFAOYSA-N","target":"CYSLTR1","MOA":"Leukotriene receptor antagonist","is_touchstone":1,"pubchem_cid":"5717","chembl_id":"CHEMBL603","molregno":21523,"PubChem_ID":5717,"DrugBank_ID":"DB00549","pref_name":"ZAFIRLUKAST","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1995,"availability_type":1,"usan_stem":"-ast","usan_stem_definition":"antiasthmatics/antiallergics: leukotriene receptor antagonists","indication_class":"Anti-Asthmatic (leukotriene antagonist)","withdrawn_flag":0,"mechanism_of_action":"Cysteinyl leukotriene receptor 1 antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"zafirlukast","MOAclue":"Leukotriene receptor antagonist","mergeMOA":"Leukotriene receptor antagonist; Cysteinyl leukotriene receptor 1 antagonist","t_gn_sym":"CYP2C9; CYSLTR1; CYSLTR2","mergeTargets":"CYSLTR1; CYP2C9; CYSLTR2","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Class A/1 (Rhodopsin-like receptors); Class B/2 (Secretin family receptors); Cytochrome P450 - arranged by substrate type; Disease; Eicosanoid ligand-binding receptors; Fatty acid metabolism; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Glucagon signaling in metabolic regulation; Glucagon-type ligand receptors; Infectious disease; Integration of energy metabolism; LTC4-CYSLTR mediated IL4 production; Leishmania infection; Leishmania parasite growth and survival; Leukotriene receptors; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Potential therapeutics for SARS; SARS-CoV Infections; Signal Transduction; Signaling by GPCR; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-A51831848","pert_iname":"enflurane","canonical_smiles":"FC(F)OC(F)(F)C(F)Cl","inchi_key":"JPGQOUSTVILISH-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GLRA1; GLRB; GABRQ","MOA":"Membrane permeability inhibitor","NameAliasMer":"enflurane","mergeMOA":"Membrane permeability inhibitor","t_gn_sym":"ATP2C1; ATP5D; ATP5F1D; CYP2E1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GLRA1; GLRB; GRIA1; KCNA1; KCNN4","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GLRA1; GLRB; GABRQ; ATP2C1; ATP5D; ATP5F1D; CYP2E1; GRIA1; KCNA1; KCNN4","Ntar":25,"isLAD":false,"Target_pathway":"Activation of AMPA receptors; Activation of NMDA receptors and postsynaptic events; Asparagine N-linked glycosylation; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPII-mediated vesicle transport; CYP2E1 reactions; Ca2+ activated K+ channels; Cargo concentration in the ER; Cristae formation; Cytochrome P450 - arranged by substrate type; ER to Golgi Anterograde Transport; Formation of ATP by chemiosmotic coupling; GABA receptor activation; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Ion channel transport; Ion transport by P-type ATPases; Long-term potentiation; Membrane Trafficking; Metabolism; Metabolism of lipids; Metabolism of proteins; Mitochondrial biogenesis; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Organelle biogenesis and maintenance; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Post-translational protein modification; Potassium Channels; Protein-protein interactions at synapses; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; The citric acid (TCA) cycle and respiratory electron transport; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; Transport of small molecules; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K06152156","pert_iname":"methoxyflurane","canonical_smiles":"COC(F)(F)C(Cl)Cl","inchi_key":"RFKMCNOHBTXSMU-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GLRA1; GABRQ","MOA":"Membrane permeability inhibitor","NameAliasMer":"methoxyflurane","mergeMOA":"Membrane permeability inhibitor","t_gn_sym":"ATP2C1; ATP5D; ATP5F1D; CYB5A; CYP2E1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; GLRA1; GRIA1; KCNA1; MT-ND1; ND1","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GLRA1; GABRQ; ATP2C1; ATP5D; ATP5F1D; CYB5A; CYP2E1; GRIA1; KCNA1; MT-ND1; ND1","Ntar":26,"isLAD":false,"Target_pathway":"Activation of AMPA receptors; Activation of NMDA receptors and postsynaptic events; Asparagine N-linked glycosylation; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); COPII-mediated vesicle transport; CYP2E1 reactions; Cargo concentration in the ER; Complex I biogenesis; Cristae formation; Cytochrome P450 - arranged by substrate type; ER to Golgi Anterograde Transport; Formation of ATP by chemiosmotic coupling; GABA receptor activation; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Insertion of tail-anchored proteins into the endoplasmic reticulum membrane; Ion channel transport; Ion transport by P-type ATPases; Long-term potentiation; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial biogenesis; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Organelle biogenesis and maintenance; Phase I - Functionalization of compounds; Post NMDA receptor activation events; Post-translational protein modification; Potassium Channels; Protein localization; Protein-protein interactions at synapses; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; The citric acid (TCA) cycle and respiratory electron transport; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; Transport of small molecules; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport; Vitamin C (ascorbate) metabolism; Voltage gated Potassium channels; Xenobiotics; rRNA processing; rRNA processing in the mitochondrion; tRNA processing; tRNA processing in the mitochondrion"}
{"pert_id":"BRD-K25114078","pert_iname":"aminoguanidine","canonical_smiles":"NNC(N)=N","inchi_key":"HAMNKKUPIHEESI-UHFFFAOYSA-N","target":"NOS2","MOA":"Nitric oxide synthase inhibitor","NameAliasMer":"aminoguanidine","mergeMOA":"Nitric oxide synthase inhibitor","t_gn_sym":"AOC1","mergeTargets":"NOS2; AOC1","Ntar":2,"isLAD":false,"Target_pathway":"Biological oxidations; Cytokine Signaling in Immune system; Disease; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism; Neutrophil degranulation; Nitric oxide stimulates guanylate cyclase; Peroxisomal protein import; Phase I - Functionalization of compounds; Platelet homeostasis; Protein localization; ROS and RNS production in phagocytes; Response of Mtb to phagocytosis; Signaling by Interleukins; Suppression of phagosomal maturation"}
{"pert_id":"BRD-K40892394","pert_iname":"AR-C133057XX","canonical_smiles":"COc1ccnc(NC2CCN(CC2)C(=O)c2ccc(cc2)C#N)c1","inchi_key":"SZUVGMCKKLJAFX-UHFFFAOYSA-N","target":"NOS2","MOA":"Nitric oxide synthase inhibitor","is_touchstone":1,"pubchem_cid":"9797857","chembl_id":"CHEMBL114500","molregno":184420,"PubChem_ID":9797857,"DrugBank_ID":"DB07002","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AR-C133057XX","MOAclue":"Nitric oxide synthase inhibitor","mergeMOA":"Nitric oxide synthase inhibitor","t_gn_sym":"NOS1; NOS2","mergeTargets":"NOS2; NOS1","Ntar":2,"isLAD":false,"Target_pathway":"Cardiac conduction; Cytokine Signaling in Immune system; Disease; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Ion homeostasis; Muscle contraction; Nitric oxide stimulates guanylate cyclase; Peroxisomal protein import; Platelet homeostasis; Protein localization; ROS and RNS production in phagocytes; Response of Mtb to phagocytosis; Signaling by Interleukins; Suppression of phagosomal maturation"}
{"pert_id":"BRD-K36269323","pert_iname":"asymmetrical-dimethylarginine","canonical_smiles":"CN(C)C(=N)NCCC[C@H](N)C(O)=O","inchi_key":"YDGMGEXADBMOMJ-LURJTMIESA-N","target":"NOS2; NOS3","MOA":"Nitric oxide synthase inhibitor; Dimethylarginine dimethylaminohydrolase inhibitor","NameAliasMer":"asymmetrical-dimethylarginine","mergeMOA":"Nitric oxide synthase inhibitor; Dimethylarginine dimethylaminohydrolase inhibitor","mergeTargets":"NOS2; NOS3","Ntar":2,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Disease; ESR-mediated signaling; Extra-nuclear estrogen signaling; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; NOSIP mediated eNOS trafficking; NOSTRIN mediated eNOS trafficking; Nitric oxide stimulates guanylate cyclase; Peroxisomal protein import; Platelet homeostasis; Protein localization; ROS and RNS production in phagocytes; Response of Mtb to phagocytosis; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Suppression of phagosomal maturation; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; eNOS activation"}
{"pert_id":"BRD-K65814004","pert_iname":"diphenyleneiodonium","canonical_smiles":"[I+]1c2ccccc2-c2ccccc12","inchi_key":"QFXKXRXFBRLLPQ-UHFFFAOYSA-N","target":"NOS2; NOS3","MOA":"Nitric oxide synthase inhibitor","is_touchstone":1,"pubchem_cid":"3101","chembl_id":"CHEMBL365739","molregno":322987,"PubChem_ID":3101,"pref_name":"DIPHENYLENEIODONIUM","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"diphenyleneiodonium","MOAclue":"Nitric oxide synthase inhibitor","mergeMOA":"Nitric oxide synthase inhibitor","t_gn_sym":"ALDH1A2; ALDH2; ALDH5A1; ALDH7A1; NOX3","mergeTargets":"NOS2; NOS3; ALDH1A2; ALDH2; ALDH5A1; ALDH7A1; NOX3","Ntar":7,"isLAD":false,"Target_pathway":"Biological oxidations; Choline catabolism; Cytokine Signaling in Immune system; Degradation of GABA; Disease; ESR-mediated signaling; Ethanol oxidation; Extra-nuclear estrogen signaling; GABA synthesis, release, reuptake and degradation; Hemostasis; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Inhibition of nitric oxide production; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Lysine catabolism; Metabolism; Metabolism of amino acids and derivatives; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of serotonin; Metabolism of vitamins and cofactors; NOSIP mediated eNOS trafficking; NOSTRIN mediated eNOS trafficking; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Nitric oxide stimulates guanylate cyclase; Peroxisomal protein import; Phase I - Functionalization of compounds; Platelet homeostasis; Protein localization; RA biosynthesis pathway; RAC1 GTPase cycle; RAC3 GTPase cycle; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; ROS and RNS production in phagocytes; Response of Mtb to phagocytosis; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Suppression of phagosomal maturation; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; eNOS activation"}
{"pert_id":"BRD-K46317332","pert_iname":"proadifen","canonical_smiles":"CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1","inchi_key":"SNTQPLDRUZOSDP-UHFFFAOYSA-N","target":"NOS1","MOA":"Nitric oxide synthase inhibitor","is_touchstone":1,"pubchem_cid":"4910","chembl_id":"CHEMBL282567","molregno":35312,"PubChem_ID":4910,"pref_name":"PROADIFEN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"indication_class":"Synergist (non-specific)","withdrawn_flag":0,"NameAliasMer":"proadifen","MOAclue":"Nitric oxide synthase inhibitor","mergeMOA":"Nitric oxide synthase inhibitor","t_gn_sym":"NOS1","mergeTargets":"NOS1","Ntar":1,"isLAD":false,"Target_pathway":"Cardiac conduction; Hemostasis; Immune System; Innate Immune System; Ion homeostasis; Muscle contraction; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; ROS and RNS production in phagocytes"}
{"pert_id":"BRD-K64931368","pert_iname":"aminocaproic-acid","canonical_smiles":"NCCCCCC(O)=O","inchi_key":"SLXKOJJOQWFEFD-UHFFFAOYSA-N","target":"PLAT; PLG","MOA":"Plasminogen activator inhibitor","is_touchstone":0,"pubchem_cid":"564","NameAliasMer":"aminocaproic-acid","mergeMOA":"Plasminogen activator inhibitor","mergeTargets":"PLAT; PLG","Ntar":2,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Degradation of the extracellular matrix; Dissolution of Fibrin Clot; Extracellular matrix organization; Hemostasis; Metabolism of proteins; Platelet activation, signaling and aggregation; Platelet degranulation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signaling by PDGF; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K97399794","pert_iname":"quercetin","canonical_smiles":"Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O","inchi_key":"REFJWTPEDVJJIY-UHFFFAOYSA-N","target":"PIK3CG","MOA":"Polar auxin transport inhibitor","is_touchstone":1,"pubchem_cid":"16212154","chembl_id":"CHEMBL1173475","molregno":650660,"PubChem_ID":16212154,"pref_name":"QUERCETIN DIHYDRATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"quercetin","MOAclue":"Polar auxin transport inhibitor","mergeMOA":"Polar auxin transport inhibitor","t_gn_sym":"ACTB; AHR; AKR1B1; AOX1; ATP5A1; ATP5B; ATP5C1; ATP5F1A; ATP5F1B; ATP5F1C; CBR1; CEBPB; CSNK2A1; CSNK2B; CYP1B1; CYP2C8; EGFR; EIF3F; ERN1; ERN2; ESR2; GAA; HCK; HIBCH; HSP90AA1; HSPA2; MAOA; NQO2; NR1I2; PIK3CG; PIM1; PTPN1; RUVBL2; SCN5A; SF3B3; SHBG; SIRT1; STK17B; UBA1; UGT3A1","mergeTargets":"PIK3CG; ACTB; AHR; AKR1B1; AOX1; ATP5A1; ATP5B; ATP5C1; ATP5F1A; ATP5F1B; ATP5F1C; CBR1; CEBPB; CSNK2A1; CSNK2B; CYP1B1; CYP2C8; EGFR; EIF3F; ERN1; ERN2; ESR2; GAA; HCK; HIBCH; HSP90AA1; HSPA2; MAOA; NQO2; NR1I2; PIM1; PTPN1; RUVBL2; SCN5A; SF3B3; SHBG; SIRT1; STK17B; UBA1; UGT3A1","Ntar":40,"isLAD":true,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; AURKA Activation by TPX2; Activation of the mRNA upon binding of the cap-binding complex and eIFs, and subsequent binding to 43S; Adaptive Immune System; Aggrephagy; Amine Oxidase reactions; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Antigen processing: Ubiquitination & Proteasome degradation; Arachidonic acid metabolism; Aryl hydrocarbon receptor signalling; Attenuation phase; Autophagy; Axon guidance; B-WICH complex positively regulates rRNA expression; Binding and Uptake of Ligands by Scavenger Receptors; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Branched-chain amino acid catabolism; CYP2E1 reactions; Cap-dependent Translation Initiation; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to chemical stress; Cellular response to heat stress; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Centrosome maturation; Chaperone Mediated Autophagy; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cilium Assembly; Circadian Clock; Class I MHC mediated antigen processing & presentation; Clathrin-mediated endocytosis; Condensation of Prometaphase Chromosomes; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding; Cooperation of Prefoldin and TriC/CCT  in actin and tubulin folding; Cristae formation; Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Cytoprotection by HMOX1; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DNA Damage Recognition in GG-NER; DNA Repair; Defective CYP1B1 causes Glaucoma; Defective MAOA causes BRUNS; Deubiquitination; Developmental Biology; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Diseases of signal transduction by growth factor receptors and second messengers; Dopamine clearance from the synaptic cleft; Downregulation of ERBB2 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; EPH-Ephrin signaling; EPHB-mediated forward signaling; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Endogenous sterols; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Epigenetic regulation of gene expression; Erythropoietin activates Phosphoinositide-3-kinase (PI3K); Estrogen-dependent gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Eukaryotic Translation Initiation; Extension of Telomeres; Extra-nuclear estrogen signaling; FCGR activation; FCGR3A-mediated IL10 synthesis; FCGR3A-mediated phagocytosis; FLT3 Signaling; FLT3 signaling in disease; FLT3 signaling through SRC family kinases; FOXO-mediated transcription; Fatty acid metabolism; Fcgamma receptor (FCGR) dependent phagocytosis; Folding of actin by CCT/TriC; Formation of ATP by chemiosmotic coupling; Formation of a pool of free 40S subunits; Formation of the ternary complex, and subsequently, the 43S complex; Fructose biosynthesis; Fructose metabolism; G alpha (q) signalling events; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G2/M Transition; GAB1 signalosome; GPCR downstream signalling; GPVI-mediated activation cascade; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GTP hydrolysis and joining of the 60S ribosomal subunit; Gastrin-CREB signalling pathway via PKC and MAPK; Gene Silencing by RNA; Gene expression (Transcription); Generic Transcription Pathway; Global Genome Nucleotide Excision Repair (GG-NER); Glucuronidation; Glycerophospholipid biosynthesis; Glycogen breakdown (glycogenolysis); Glycogen metabolism; Glycogen storage disease type II (GAA); Glycogen storage diseases; Growth hormone receptor signaling; HATs acetylate histones; HCMV Early Events; HCMV Infection; HIV Infection; HSF1 activation; HSF1-dependent transactivation; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Heme signaling; Hemostasis; Host Interactions of HIV factors; IRE1alpha activates chaperones; Immune System; Inactivation of CSF3 (G-CSF) signaling; Infectious disease; Influenza Infection; Influenza Viral RNA Transcription and Replication; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Insulin-like Growth Factor-2 mRNA Binding Proteins (IGF2BPs/IMPs/VICKZs) bind RNA; Integrin signaling; Interaction between L1 and Ankyrins; Interferon Signaling; Interferon alpha/beta signaling; Interferon gamma signaling; Interleukin-3, Interleukin-5 and GM-CSF signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; L13a-mediated translational silencing of Ceruloplasmin expression; L1CAM interactions; Leishmania infection; Leishmania parasite growth and survival; Leishmania phagocytosis; Loss of Nlp from mitotic centrosomes; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Macroautophagy; Meiosis; Meiotic synapsis; Membrane Trafficking; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of RNA; Metabolism of amino acids and derivatives; Metabolism of carbohydrates; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of proteins; Metabolism of serotonin; Metabolism of steroid hormones; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitochondrial biogenesis; Mitochondrial protein import; Mitophagy; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; NOTCH3 Activation and Transmission of Signal to the Nucleus; Nef and signal transduction; Negative epigenetic regulation of rRNA expression; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Neutrophil degranulation; Norepinephrine Neurotransmitter Release Cycle; Nuclear Receptor transcription pathway; Nuclear events stimulated by ALK signaling in cancer; Nucleotide Excision Repair; Organelle biogenesis and maintenance; PERK regulates gene expression; PI Metabolism; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PIWI-interacting RNA (piRNA) biogenesis; PLCG1 events in ERBB2 signaling; PPARA activates gene expression; PTEN Regulation; PTK6 Down-Regulation; PTK6 promotes HIF1A stabilization; Parasite infection; Phase 0 - rapid depolarisation; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Phospholipid metabolism; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Potential therapeutics for SARS; Prefoldin mediated transfer of substrate  to CCT/TriC; Pregnenolone biosynthesis; Processing of Capped Intron-Containing Pre-mRNA; Programmed Cell Death; Protein folding; Protein localization; Protein ubiquitination; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate Formins; RHO GTPases Activate WASPs and WAVEs; RHOBTB GTPase Cycle; RHOBTB2 GTPase cycle; RHOF GTPase cycle; RIPK1-mediated regulated necrosis; RNA Polymerase II Transcription; ROS sensing by NFE2L2; RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known; Receptor Mediated Mitophagy; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulated Necrosis; Regulation of FOXO transcriptional activity by acetylation; Regulation of HMOX1 expression and activity; Regulation of HSF1-mediated heat shock response; Regulation of IFNA signaling; Regulation of IFNG signaling; Regulation of PLK1 Activity at G2/M Transition; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of actin dynamics for phagocytic cup formation; Regulation of lipid metabolism by PPARalpha; Regulation of necroptotic cell death; Regulation of signaling by CBL; Reproduction; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; Response of EIF2AK1 (HRI) to heme deficiency; Response of EIF2AK4 (GCN2) to amino acid deficiency; Ribosomal scanning and start codon recognition; SARS-CoV Infections; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; SIRT1 negatively regulates rRNA expression; STAT5 activation downstream of FLT3 ITD mutants; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Scavenging by Class F Receptors; Selective autophagy; Sema3A PAK dependent Axon repulsion; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Serotonin clearance from the synaptic cleft; Signal Transduction; Signal transduction by L1; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by CSF3 (G-CSF); Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by Erythropoietin; Signaling by FLT3 ITD and TKD mutants; Signaling by FLT3 fusion proteins; Signaling by GPCR; Signaling by Interleukins; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by MET; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of PC; Synthesis of PIPs at the plasma membrane; Synthesis of Prostaglandins (PG) and Thromboxanes (TX); Synthesis of active ubiquitin: roles of E1 and E2 enzymes; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); TCF dependent signaling in response to WNT; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Telomere Extension By Telomerase; Telomere Maintenance; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; The citric acid (TCA) cycle and respiratory electron transport; The role of GTSE1 in G2/M progression after G2 checkpoint; The role of Nef in HIV-1 replication and disease pathogenesis; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation by RUNX1; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Translation; Translation initiation complex formation; Transmission across Chemical Synapses; UCH proteinases; Unfolded Protein Response (UPR); Uptake and actions of bacterial toxins; Uptake and function of diphtheria toxin; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; Vitamins B6 activation to pyridoxal phosphate; WNT mediated activation of DVL; Xenobiotics; eNOS activation; mRNA Splicing; mRNA Splicing - Major Pathway; mRNA Splicing - Minor Pathway; vRNP Assembly"}
{"pert_id":"BRD-K15502390","pert_iname":"nevirapine","canonical_smiles":"Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1","inchi_key":"NQDJXKOVJZTUJA-UHFFFAOYSA-N","target":"CYP1A2; CYP2A6; CYP2B6; CYP2C9; CYP2D6; CYP3A4; CYP3A5","MOA":"Reverse transcriptase inhibitor","is_touchstone":1,"pubchem_cid":"4463","chembl_id":"CHEMBL57","molregno":4345,"PubChem_ID":4463,"DrugBank_ID":"DB00238","pref_name":"NEVIRAPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1996,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1991,"availability_type":1,"usan_stem":"-pine; -vir-","usan_stem_definition":"tricyclic compounds; antivirals","indication_class":"Antiviral","withdrawn_flag":0,"mechanism_of_action":"Human immunodeficiency virus type 1 reverse transcriptase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"nevirapine","MOAclue":"Reverse transcriptase inhibitor","mergeMOA":"Reverse transcriptase inhibitor; Human immunodeficiency virus type 1 reverse transcriptase inhibitor","t_gn_sym":"CYP2B6; CYP3A4","mergeTargets":"CYP1A2; CYP2A6; CYP2B6; CYP2C9; CYP2D6; CYP3A4; CYP3A5","Ntar":7,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Fatty acids; Metabolism; Metabolism of lipids; Methylation; Miscellaneous substrates; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K76617868","pert_iname":"fasudil","canonical_smiles":"O=S(=O)(N1CCCNCC1)c1cccc2cnccc12","inchi_key":"NGOGFTYYXHNFQH-UHFFFAOYSA-N","target":"ROCK1; ROCK2","MOA":"Rho associated kinase inhibitor","is_touchstone":1,"pubchem_cid":"3547","chembl_id":"CHEMBL38380","molregno":50822,"PubChem_ID":3547,"DrugBank_ID":"DB08162","pref_name":"FASUDIL","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-dil","usan_stem_definition":"vasodilators: Rho protein kinase (ROCK) inhibitors","withdrawn_flag":0,"NameAliasMer":"fasudil","MOAclue":"Rho associated kinase inhibitor","mergeMOA":"Rho associated kinase inhibitor","t_gn_sym":"CDC42BPB; MYLK3; PKIA; PRKACA; PRKG1; PRKX; ROCK1; ROCK2","mergeTargets":"ROCK1; ROCK2; CDC42BPB; MYLK3; PKIA; PRKACA; PRKG1; PRKX","Ntar":8,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Aquaporin-mediated transport; Axon guidance; Beta-catenin independent WNT signaling; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CDC42 GTPase cycle; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Developmental Biology; Disease; Disorders of Developmental Biology; Disorders of Nervous System Development; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; G alpha (12/13) signalling events; G alpha (i) signalling events; G-protein mediated events; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucose metabolism; Glycolysis; HDL assembly; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nitric oxide stimulates guanylate cyclase; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PKA-mediated phosphorylation of key metabolic factors; PLC beta mediated events; Pervasive developmental disorders; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Platelet homeostasis; Post NMDA receptor activation events; Potential therapeutics for SARS; Programmed Cell Death; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate ROCKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RHOJ GTPase cycle; RHOQ GTPase cycle; RNA Polymerase II Transcription; RND3 GTPase cycle; ROBO receptors bind AKAP5; Rap1 signalling; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of glycolysis by fructose 2,6-bisphosphate metabolism; Regulation of insulin secretion; SARS-CoV Infections; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Signaling by WNT; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; VEGFA-VEGFR2 Pathway; Vasopressin regulates renal water homeostasis via Aquaporins; cGMP effects"}
{"pert_id":"BRD-A10523515","pert_iname":"GSK-429286A","canonical_smiles":"CC1=C(C(CC(=O)N1)c1ccc(cc1)C(F)(F)F)C(=O)Nc1cc2cn[nH]c2cc1F","inchi_key":"OLIIUAHHAZEXEX-UHFFFAOYSA-N","target":"ROCK1","MOA":"Rho associated kinase inhibitor","is_touchstone":1,"pubchem_cid":"11373846","chembl_id":"CHEMBL375312","molregno":365478,"PubChem_ID":11373846,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GSK-429286A","MOAclue":"Rho associated kinase inhibitor","mergeMOA":"Rho associated kinase inhibitor","t_gn_sym":"ROCK1","mergeTargets":"ROCK1","Ntar":1,"isLAD":false,"Target_pathway":"Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; Developmental Biology; Disease; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; G alpha (12/13) signalling events; GPCR downstream signalling; Immune System; Infectious disease; Innate Immune System; Nervous system development; Neutrophil degranulation; Potential therapeutics for SARS; Programmed Cell Death; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate ROCKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RND3 GTPase cycle; SARS-CoV Infections; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K77793136","pert_iname":"hydroxyfasudil","canonical_smiles":"Oc1nccc2c(cccc12)S(=O)(=O)N1CCCNCC1","inchi_key":"ZAVGJDAFCZAWSZ-UHFFFAOYSA-N","target":"ROCK1","MOA":"Rho associated kinase inhibitor","is_touchstone":1,"pubchem_cid":"3064778","chembl_id":"CHEMBL1233300","molregno":695650,"PubChem_ID":3064778,"DrugBank_ID":"DB04707","pref_name":"HYDROXYFASUDIL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hydroxyfasudil","MOAclue":"Rho associated kinase inhibitor","mergeMOA":"Rho associated kinase inhibitor","t_gn_sym":"CLCN2; PKIA; PRKACA; ROCK1; ROCK2","mergeTargets":"ROCK1; CLCN2; PKIA; PRKACA; ROCK2","Ntar":5,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Aquaporin-mediated transport; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Developmental Biology; Disease; Disorders of Developmental Biology; Disorders of Nervous System Development; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; G alpha (12/13) signalling events; G alpha (i) signalling events; G-protein mediated events; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucose metabolism; Glycolysis; HDL assembly; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PKA-mediated phosphorylation of key metabolic factors; PLC beta mediated events; Pervasive developmental disorders; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Post NMDA receptor activation events; Potential therapeutics for SARS; Programmed Cell Death; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate ROCKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RNA Polymerase II Transcription; RND3 GTPase cycle; ROBO receptors bind AKAP5; Rap1 signalling; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of glycolysis by fructose 2,6-bisphosphate metabolism; Regulation of insulin secretion; SARS-CoV Infections; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Stimuli-sensing channels; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; VEGFA-VEGFR2 Pathway; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-K53814070","pert_iname":"ripasudil","canonical_smiles":"C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12","inchi_key":"QSKQVZWVLOIIEV-NSHDSACASA-N","target":"ROCK1; ROCK2","MOA":"Rho associated kinase inhibitor","NameAliasMer":"ripasudil","mergeMOA":"Rho associated kinase inhibitor","t_gn_sym":"ROCK1; ROCK2","mergeTargets":"ROCK1; ROCK2","Ntar":2,"isLAD":false,"Target_pathway":"Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; Developmental Biology; Disease; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; G alpha (12/13) signalling events; GPCR downstream signalling; Immune System; Infectious disease; Innate Immune System; Nervous system development; Neutrophil degranulation; Potential therapeutics for SARS; Programmed Cell Death; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate ROCKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RND3 GTPase cycle; SARS-CoV Infections; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-K19333160","pert_iname":"RKI-1447","canonical_smiles":"Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1","inchi_key":"GDVRVPIXWXOKQO-UHFFFAOYSA-N","target":"ROCK1; ROCK2","MOA":"Rho associated kinase inhibitor","NameAliasMer":"RKI-1447","mergeMOA":"Rho associated kinase inhibitor","t_gn_sym":"CDC42BPA; IKBKE; LIMK1; PAK1; PKN1; ROCK1; ROCK2; RPS6KA1; RPS6KB1; TBK1","mergeTargets":"ROCK1; ROCK2; CDC42BPA; IKBKE; LIMK1; PAK1; PKN1; RPS6KA1; RPS6KB1; TBK1","Ntar":10,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Activation of NMDA receptors and postsynaptic events; Activation of RAC1; Adaptive Immune System; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CD28 co-stimulation; CD28 dependent Vav1 pathway; CDC42 GTPase cycle; CREB phosphorylation; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Costimulation by the CD28 family; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DSCAM interactions; Developmental Biology; Disease; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; ERK/MAPK targets; Ephrin signaling; FCERI mediated MAPK activation; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (q) signalling events; G beta:gamma signalling through CDC42; G-protein beta:gamma signalling; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Generation of second messenger molecules; IRF3 mediated activation of type 1 IFN; IRF3-mediated induction of type I IFN; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-17 signaling; Interleukin-37 signaling; L1CAM interactions; MAP kinase activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK6/MAPK4 signaling; MTOR signalling; Metabolism of proteins; Muscle contraction; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Negative regulators of DDX58/IFIH1 signaling; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Nuclear Events (kinase and transcription factor activation); Post NMDA receptor activation events; Post-translational protein modification; Potential therapeutics for SARS; Programmed Cell Death; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate ROCKs; RHO GTPases activate PAKs; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RHOJ GTPase cycle; RHOQ GTPase cycle; RHOU GTPase cycle; RHOV GTPase cycle; RND3 GTPase cycle; RSK activation; Recycling pathway of L1; Regulation of actin dynamics for phagocytic cup formation; Regulation of innate immune responses to cytosolic DNA; SARS-CoV Infections; STAT6-mediated induction of chemokines; STING mediated induction of host immune responses; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Sema3A PAK dependent Axon repulsion; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal transduction by L1; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Smooth Muscle Contraction; TCR signaling; TICAM1-dependent activation of IRF3/IRF7; TRAF3-dependent IRF activation pathway; TRAF6 mediated IRF7 activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; ZBP1(DAI) mediated induction of type I IFNs; mTORC1-mediated signalling"}
{"pert_id":"BRD-K44084986","pert_iname":"Y-27632","canonical_smiles":"C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc1ccncc1","inchi_key":"IYOZTVGMEWJPKR-IJLUTSLNSA-N","target":"ROCK1; ROCK2","MOA":"Rho associated kinase inhibitor","is_touchstone":0,"pubchem_cid":"5711","chembl_id":"CHEMBL1994526","molregno":1315817,"PubChem_ID":5711,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Y-27632","MOAclue":"Rho associated kinase inhibitor","mergeMOA":"Rho associated kinase inhibitor","t_gn_sym":"LRRK2; PKIA; PKN2; PRKACA; PRKCE; ROCK1; ROCK2","mergeTargets":"ROCK1; ROCK2; LRRK2; PKIA; PKN2; PRKACA; PRKCE","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Aquaporin-mediated transport; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Developmental Biology; Disease; Disorders of Developmental Biology; Disorders of Nervous System Development; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; Effects of PIP2 hydrolysis; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucose metabolism; Glycolysis; HDL assembly; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PKA-mediated phosphorylation of key metabolic factors; PLC beta mediated events; PTK6 promotes HIF1A stabilization; Pervasive developmental disorders; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Potential therapeutics for SARS; Programmed Cell Death; RAC1 GTPase cycle; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate ROCKs; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RNA Polymerase II Transcription; RND3 GTPase cycle; ROBO receptors bind AKAP5; Rap1 signalling; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of glycolysis by fructose 2,6-bisphosphate metabolism; Regulation of insulin secretion; Role of phospholipids in phagocytosis; SARS-CoV Infections; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; VEGFA-VEGFR2 Pathway; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-A58280226","pert_iname":"Y-27632","canonical_smiles":"CC(N)C1CCC(CC1)C(=O)Nc2ccncc2","inchi_key":"IYOZTVGMEWJPKR-UHFFFAOYSA-N","target":"ROCK1; ROCK2","MOA":"Rho associated kinase inhibitor","is_touchstone":0,"pubchem_cid":"5711","chembl_id":"CHEMBL1994526","molregno":1315817,"PubChem_ID":5711,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Y-27632","MOAclue":"Rho associated kinase inhibitor","mergeMOA":"Rho associated kinase inhibitor","t_gn_sym":"LRRK2; PKIA; PKN2; PRKACA; PRKCE; ROCK1; ROCK2","mergeTargets":"ROCK1; ROCK2; LRRK2; PKIA; PKN2; PRKACA; PRKCE","Ntar":7,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; AURKA Activation by TPX2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; Anchoring of the basal body to the plasma membrane; Anti-inflammatory response favouring Leishmania parasite infection; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Aquaporin-mediated transport; Axon guidance; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CREB1 phosphorylation through the activation of Adenylate Cyclase; Ca-dependent events; CaM pathway; Calmodulin induced events; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Centrosome maturation; Cilium Assembly; Cytokine Signaling in Immune system; DAG and IP3 signaling; DARPP-32 events; Degradation of GLI1 by the proteasome; Degradation of GLI2 by the proteasome; Developmental Biology; Disease; Disorders of Developmental Biology; Disorders of Nervous System Development; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; Effects of PIP2 hydrolysis; FCGR3A-mediated IL10 synthesis; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucose metabolism; Glycolysis; HDL assembly; Hedgehog 'off' state; Hemostasis; Immune System; Infectious disease; Innate Immune System; Integration of energy metabolism; Interleukin-3, Interleukin-5 and GM-CSF signaling; Intracellular signaling by second messengers; Ion homeostasis; Leishmania infection; Leishmania parasite growth and survival; Loss of Nlp from mitotic centrosomes; Loss of function of MECP2 in Rett syndrome; Loss of phosphorylation of MECP2 at T308; Loss of proteins required for interphase microtubule organization from the centrosome; M Phase; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism; Metabolism of carbohydrates; Metabolism of lipids; Mitotic G2-G2/M phases; Mitotic Prometaphase; Muscle contraction; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Opioid Signalling; Organelle biogenesis and maintenance; PKA activation; PKA activation in glucagon signalling; PKA-mediated phosphorylation of CREB; PKA-mediated phosphorylation of key metabolic factors; PLC beta mediated events; PTK6 promotes HIF1A stabilization; Pervasive developmental disorders; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Potential therapeutics for SARS; Programmed Cell Death; RAC1 GTPase cycle; RET signaling; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate ROCKs; RHO GTPases activate PKNs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RNA Polymerase II Transcription; RND3 GTPase cycle; ROBO receptors bind AKAP5; Rap1 signalling; Recruitment of NuMA to mitotic centrosomes; Recruitment of mitotic centrosome proteins and complexes; Regulation of MECP2 expression and activity; Regulation of PLK1 Activity at G2/M Transition; Regulation of glycolysis by fructose 2,6-bisphosphate metabolism; Regulation of insulin secretion; Role of phospholipids in phagocytosis; SARS-CoV Infections; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Hedgehog; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Triglyceride catabolism; Triglyceride metabolism; VEGFA-VEGFR2 Pathway; Vasopressin regulates renal water homeostasis via Aquaporins"}
{"pert_id":"BRD-K56751279","pert_iname":"Y-39983","canonical_smiles":"C[C@@H](N)c1ccc(cc1)C(=O)Nc1ccnc2[nH]ccc12","inchi_key":"JTVBXQAYBIJXRP-SNVBAGLBSA-N","target":"ROCK1; ROCK2","MOA":"Rho associated kinase inhibitor","is_touchstone":0,"pubchem_cid":"9810884","chembl_id":"CHEMBL571948","molregno":574917,"PubChem_ID":9810884,"pref_name":"Y-39983","max_phase":1,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"mechanism_of_action":"Rho-associated protein kinase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"Y-39983","mergeMOA":"Rho associated kinase inhibitor; Rho-associated protein kinase inhibitor","mergeTargets":"ROCK1; ROCK2","Ntar":2,"isLAD":false,"Target_pathway":"Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; Developmental Biology; Disease; EPH-Ephrin signaling; EPHA-mediated growth cone collapse; EPHB-mediated forward signaling; G alpha (12/13) signalling events; GPCR downstream signalling; Immune System; Infectious disease; Innate Immune System; Nervous system development; Neutrophil degranulation; Potential therapeutics for SARS; Programmed Cell Death; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate ROCKs; RHOA GTPase cycle; RHOB GTPase cycle; RHOBTB GTPase Cycle; RHOBTB1 GTPase cycle; RHOC GTPase cycle; RHOH GTPase cycle; RND3 GTPase cycle; SARS-CoV Infections; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; VEGFA-VEGFR2 Pathway"}
{"pert_id":"BRD-A43885598","pert_iname":"SID-7969543","canonical_smiles":"CCOC(=O)C(C)Oc1cccc2c1ccn(CC(=O)Nc1ccc3OCCOc3c1)c2=O","inchi_key":"KWMBIIQCLUIHDI-UHFFFAOYSA-N","target":"NR5A1","MOA":"Steroidogenic factor antagonist","NameAliasMer":"SID-7969543","mergeMOA":"Steroidogenic factor antagonist","mergeTargets":"NR5A1","Ntar":1,"isLAD":false,"Target_pathway":"Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Transcriptional regulation of pluripotent stem cells; Transcriptional regulation of testis differentiation"}
{"pert_id":"BRD-A17664363","pert_iname":"BRD-A17664363","canonical_smiles":"CCOC(=O)C(C)Oc1cccc2c1ccn(CC(=O)Nc1ccc(OC)cc1)c2=O","inchi_key":"CFQXBSFRUQKYQA-UHFFFAOYSA-N","target":"NR5A1","MOA":"Steroidogenic factor antagonist","is_touchstone":0,"pubchem_cid":"4131581","chembl_id":"CHEMBL262079","molregno":427908,"PubChem_ID":4131581,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-A17664363","mergeMOA":"Steroidogenic factor antagonist","mergeTargets":"NR5A1","Ntar":1,"isLAD":false,"Target_pathway":"Developmental Biology; Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Transcriptional regulation of pluripotent stem cells; Transcriptional regulation of testis differentiation"}
{"pert_id":"BRD-K40496271","pert_iname":"eltrombopag","canonical_smiles":"CC1=NN(C(=O)C1=NNc1cccc(-c2cccc(c2)C(O)=O)c1O)c1ccc(C)c(C)c1","inchi_key":"XDXWLKQMMKQXPV-HPNDGRJYSA-N","target":"MPL","MOA":"Thrombopoietin receptor agonist","NameAliasMer":"eltrombopag","mergeMOA":"Thrombopoietin receptor agonist","t_gn_sym":"MPL","mergeTargets":"MPL","Ntar":1,"isLAD":false,"Target_pathway":"Hemostasis; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation"}
{"pert_id":"BRD-K02283807","pert_iname":"GR-32191","canonical_smiles":"O[C@H]1C[C@H](OCc2ccc(cc2)c3ccccc3)[C@H](CC/C=CCCC(=O)O)[C@H]1N4CCCCC4","inchi_key":"GQGRDYWMOPRROR-XUSMOFMBSA-N","target":"TBXA2R","MOA":"Thromboxane receptor antagonist","is_touchstone":1,"pubchem_cid":"6918030","chembl_id":"CHEMBL65030","molregno":100473,"PubChem_ID":6918030,"pref_name":"VAPIPROST","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1989,"usan_stem":"-prost","usan_stem_definition":"prostaglandins","indication_class":"Antagonist (thromboxane-A2)","withdrawn_flag":0,"NameAliasMer":"GR-32191","MOAclue":"Thromboxane receptor antagonist","mergeMOA":"Thromboxane receptor antagonist","t_gn_sym":"TBXA2R","mergeTargets":"TBXA2R","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Eicosanoid ligand-binding receptors; G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Platelet activation, signaling and aggregation; Prostanoid ligand receptors; Signal Transduction; Signal amplification; Signaling by GPCR; Thromboxane signalling through TP receptor"}
{"pert_id":"BRD-A91866971","pert_iname":"SQ-29548","canonical_smiles":"OC(=O)CCC/C=CCC1C(CNNC(=O)Nc2ccccc2)C3CCC1O3","inchi_key":"RJNDVCNWVBWHLY-BHQIHCQQSA-N","target":"TBXA2R","MOA":"Thromboxane receptor antagonist","is_touchstone":1,"pubchem_cid":"6437074","NameAliasMer":"SQ-29548","MOAclue":"Thromboxane receptor antagonist","mergeMOA":"Thromboxane receptor antagonist","mergeTargets":"TBXA2R","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Eicosanoid ligand-binding receptors; G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Platelet activation, signaling and aggregation; Prostanoid ligand receptors; Signal Transduction; Signal amplification; Signaling by GPCR; Thromboxane signalling through TP receptor"}
{"pert_id":"BRD-K30480208","pert_iname":"torasemide","canonical_smiles":"CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(C)c1","inchi_key":"NGBFQHCMQULJNZ-UHFFFAOYSA-N","target":"SLC12A1","MOA":"Thromboxane receptor antagonist; Electrolyte reabsorption inhibitor","is_touchstone":1,"pubchem_cid":"41781","NameAliasMer":"torasemide","MOAclue":"Electrolyte reabsorption inhibitor; Thromboxane receptor antagonist","mergeMOA":"Thromboxane receptor antagonist; Electrolyte reabsorption inhibitor","t_gn_sym":"CYP2C8; CYP2C9; SLC12A1; SLC12A2","mergeTargets":"SLC12A1; CYP2C8; CYP2C9; SLC12A2","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cation-coupled Chloride cotransporters; Cytochrome P450 - arranged by substrate type; Defective SLC12A1 causes Bartter syndrome 1 (BS1); Disease; Disorders of transmembrane transporters; Fatty acid metabolism; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; SLC transporter disorders; SLC-mediated transmembrane transport; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-A58157837","pert_iname":"butabindide","canonical_smiles":"CCCCNC(=O)C1Cc2ccccc2N1C(=O)C(N)CC","inchi_key":"HAQIRIMIVLFYIX-UHFFFAOYSA-N","target":"TPP2","MOA":"Tripeptidyl peptidase inhibitor","is_touchstone":1,"pubchem_cid":"9817923","chembl_id":"CHEMBL151059","molregno":250448,"PubChem_ID":9817923,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"butabindide","MOAclue":"Tripeptidyl peptidase inhibitor","mergeMOA":"Tripeptidyl peptidase inhibitor","t_gn_sym":"TPP2","mergeTargets":"TPP2","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen processing: Ubiquitination & Proteasome degradation; Class I MHC mediated antigen processing & presentation; Immune System"}
{"pert_id":"BRD-K37385792","pert_iname":"conivaptan","canonical_smiles":"Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1","inchi_key":"IKENVDNFQMCRTR-UHFFFAOYSA-N","target":"AVPR1A; AVPR2","MOA":"Vasopressin receptor antagonist","NameAliasMer":"conivaptan","mergeMOA":"Vasopressin receptor antagonist","t_gn_sym":"AVPR1A; AVPR2","mergeTargets":"AVPR1A; AVPR2","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Defective AVP does not bind AVPR1A,B and causes neurohypophyseal diabetes insipidus (NDI); Defective AVP does not bind AVPR2 and causes neurohypophyseal diabetes insipidus (NDI); Disease; Disorders of transmembrane transporters; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Peptide ligand-binding receptors; SLC transporter disorders; Signal Transduction; Signaling by GPCR; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins; Vasopressin-like receptors; Vesicle-mediated transport"}
{"pert_id":"BRD-A31095847","pert_iname":"mozavaptan","canonical_smiles":"CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc12","inchi_key":"WRNXUQJJCIZICJ-UHFFFAOYSA-N","target":"AVPR1A; AVPR1B; AVPR2","MOA":"Vasopressin receptor antagonist","NameAliasMer":"mozavaptan","mergeMOA":"Vasopressin receptor antagonist","mergeTargets":"AVPR1A; AVPR1B; AVPR2","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Defective AVP does not bind AVPR1A,B and causes neurohypophyseal diabetes insipidus (NDI); Defective AVP does not bind AVPR2 and causes neurohypophyseal diabetes insipidus (NDI); Disease; Disorders of transmembrane transporters; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Peptide ligand-binding receptors; SLC transporter disorders; Signal Transduction; Signaling by GPCR; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins; Vasopressin-like receptors; Vesicle-mediated transport"}
{"pert_id":"BRD-K96720755","pert_iname":"relcovaptan","canonical_smiles":"COc1ccc(cc1OC)S(=O)(=O)N1[C@@H](C(=O)N2CCC[C@H]2C(N)=O)[C@](O)(c2cc(Cl)ccc12)c1ccccc1Cl","inchi_key":"CEBYCSRFKCEUSW-NAYZPBBASA-N","target":"AVPR1A","MOA":"Vasopressin receptor antagonist","is_touchstone":1,"pubchem_cid":"60943","chembl_id":"CHEMBL419667","molregno":141205,"PubChem_ID":60943,"DrugBank_ID":"DB13929","pref_name":"RELCOVAPTAN","max_phase":2,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-vaptan","usan_stem_definition":"vasopressin receptor antagonists","withdrawn_flag":0,"mechanism_of_action":"Oxytocin receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"relcovaptan","MOAclue":"Vasopressin receptor antagonist","mergeMOA":"Vasopressin receptor antagonist; Oxytocin receptor antagonist","t_gn_sym":"AVPR1A; AVPR1B; AVPR2; OXTR","mergeTargets":"AVPR1A; AVPR1B; AVPR2; OXTR","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Defective AVP does not bind AVPR1A,B and causes neurohypophyseal diabetes insipidus (NDI); Defective AVP does not bind AVPR2 and causes neurohypophyseal diabetes insipidus (NDI); Disease; Disorders of transmembrane transporters; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Peptide ligand-binding receptors; SLC transporter disorders; Signal Transduction; Signaling by GPCR; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins; Vasopressin-like receptors; Vesicle-mediated transport"}
{"pert_id":"BRD-A82035391","pert_iname":"tolvaptan","canonical_smiles":"Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc23)c(C)c1","inchi_key":"GYHCTFXIZSNGJT-UHFFFAOYSA-N","target":"AVPR1A; AVPR2","MOA":"Vasopressin receptor antagonist","NameAliasMer":"tolvaptan","mergeMOA":"Vasopressin receptor antagonist","t_gn_sym":"AVPR1A; AVPR2","mergeTargets":"AVPR1A; AVPR2","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Defective AVP does not bind AVPR1A,B and causes neurohypophyseal diabetes insipidus (NDI); Defective AVP does not bind AVPR2 and causes neurohypophyseal diabetes insipidus (NDI); Disease; Disorders of transmembrane transporters; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Peptide ligand-binding receptors; SLC transporter disorders; Signal Transduction; Signaling by GPCR; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins; Vasopressin-like receptors; Vesicle-mediated transport"}
{"pert_id":"BRD-K71534238","pert_iname":"GW-9508","canonical_smiles":"OC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1","inchi_key":"DGENZVKCTGIDRZ-UHFFFAOYSA-N","target":"FFAR1; FFAR4","MOA":"Free fatty acid receptor agonist; G protein-coupled receptor agonist","is_touchstone":1,"pubchem_cid":"11595431","chembl_id":"CHEMBL207881","molregno":343686,"PubChem_ID":11595431,"pref_name":"GW9508","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GW-9508","MOAclue":"Free fatty acid receptor agonist; G protein-coupled receptor agonist","mergeMOA":"Free fatty acid receptor agonist; G protein-coupled receptor agonist","t_gn_sym":"FFAR1; FFAR4","mergeTargets":"FFAR1; FFAR4","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion; Free fatty acid receptors; Free fatty acids regulate insulin secretion; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Incretin synthesis, secretion, and inactivation; Integration of energy metabolism; Metabolism; Metabolism of proteins; Peptide hormone metabolism; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP)"}
{"pert_id":"BRD-K19171642","pert_iname":"CP-91149","canonical_smiles":"CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1","inchi_key":"HINJNZFCMLSBCI-PKOBYXMFSA-N","target":"PYGL","MOA":"Glycogen phosphorylase inhibitor","NameAliasMer":"CP-91149","mergeMOA":"Glycogen phosphorylase inhibitor","mergeTargets":"PYGL","Ntar":1,"isLAD":false,"Target_pathway":"Glycogen breakdown (glycogenolysis); Glycogen metabolism; Immune System; Innate Immune System; Metabolism; Metabolism of carbohydrates; Neutrophil degranulation"}
{"pert_id":"BRD-A02713983","pert_iname":"dihydrodeoxygedunin","canonical_smiles":"CC(=O)O[C@@H]1CC2C(C)(C)C(=O)CC[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]13C)c5ccoc5","inchi_key":"QDBAUJQKYJXHPB-OMRKLITNSA-N","target":"NTRK2","MOA":"Growth factor receptor activator","is_touchstone":1,"pubchem_cid":"6708636","NameAliasMer":"dihydrodeoxygedunin","MOAclue":"Growth factor receptor activator","mergeMOA":"Growth factor receptor activator","t_gn_sym":"NTRK2","mergeTargets":"NTRK2","Ntar":1,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through CDK5; Activated NTRK2 signals through FRS2 and FRS3; Activated NTRK2 signals through FYN; Activated NTRK2 signals through PI3K; Activated NTRK2 signals through PLCG1; Activated NTRK2 signals through RAS; Activation of TRKA receptors; BDNF activates NTRK2 (TRKB) signaling; NGF-independant TRKA activation; NTF3 activates NTRK2 (TRKB) signaling; NTF4 activates NTRK2 (TRKB) signaling; NTRK2 activates RAC1; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases"}
{"pert_id":"BRD-K56060837","pert_iname":"serotonin","canonical_smiles":"[2H]C([2H])([2H])C(=O)NC([2H])([2H])C([2H])([2H])c1c[nH]c2ccc(O)cc12","inchi_key":"MVAWJSIDNICKHF-RDEKYTKOSA-N","target":"HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; HTR3A; HTR4; HTR5A; HTR6; HTR7; HTR3B","MOA":"Growth factor receptor activator","is_touchstone":0,"pubchem_cid":"73707588","NameAliasMer":"serotonin","mergeMOA":"Growth factor receptor activator","t_gn_sym":"HTR3A; HTR3B; SLC18A2; SLC6A4","mergeTargets":"HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; HTR3A; HTR4; HTR5A; HTR6; HTR7; HTR3B; SLC18A2; SLC6A4","Ntar":14,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine Neurotransmitter Release Cycle; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; RHOBTB3 ATPase cycle; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K63124331","pert_iname":"serotonin","canonical_smiles":"CCCc1c[nH]c2ccc(CS(O)(=O)=O)cc12","inchi_key":"WYFJNQLEVJHNQH-UHFFFAOYSA-N","target":"HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; HTR3A; HTR4; HTR5A; HTR6; HTR7; HTR3B","MOA":"Growth factor receptor activator","is_touchstone":0,"pubchem_cid":"73707588","NameAliasMer":"serotonin","mergeMOA":"Growth factor receptor activator","t_gn_sym":"HTR3A; HTR3B; SLC18A2; SLC6A4","mergeTargets":"HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; HTR3A; HTR4; HTR5A; HTR6; HTR7; HTR3B; SLC18A2; SLC6A4","Ntar":14,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine Neurotransmitter Release Cycle; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; RHOBTB3 ATPase cycle; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K38580127","pert_iname":"serotonin","canonical_smiles":"NCCc1c[nH]c2ccc(O)cc12","inchi_key":"QZAYGJVTTNCVMB-UHFFFAOYSA-N","target":"HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; HTR3A; HTR4; HTR5A; HTR6; HTR7; HTR3B","MOA":"Growth factor receptor activator","is_touchstone":0,"pubchem_cid":"73707588","NameAliasMer":"serotonin","mergeMOA":"Growth factor receptor activator","t_gn_sym":"HTR3A; HTR3B; SLC18A2; SLC6A4","mergeTargets":"HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; HTR3A; HTR4; HTR5A; HTR6; HTR7; HTR3B; SLC18A2; SLC6A4","Ntar":14,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine Neurotransmitter Release Cycle; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; RHOBTB3 ATPase cycle; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A12881497","pert_iname":"serotonin","canonical_smiles":"NCCc1c[nH]c2ccc(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc12","inchi_key":"QALKNDMLQRCLGT-AKFOCJAPSA-N","target":"HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; HTR3A; HTR4; HTR5A; HTR6; HTR7; HTR3B","MOA":"Growth factor receptor activator","is_touchstone":0,"pubchem_cid":"73707588","NameAliasMer":"serotonin","mergeMOA":"Growth factor receptor activator","t_gn_sym":"HTR3A; HTR3B; SLC18A2; SLC6A4","mergeTargets":"HTR1A; HTR1B; HTR1D; HTR2A; HTR2B; HTR2C; HTR3A; HTR4; HTR5A; HTR6; HTR7; HTR3B; SLC18A2; SLC6A4","Ntar":14,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; Dopamine Neurotransmitter Release Cycle; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; RHOBTB3 ATPase cycle; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K28178212","pert_iname":"GW-441756","canonical_smiles":"Cn1cc(C=C2C(=O)Nc3cccnc23)c2ccccc12","inchi_key":"NXNQLECPAXXYTR-UKTHLTGXSA-N","target":"NTRK1","MOA":"Growth factor receptor inhibitor","is_touchstone":1,"pubchem_cid":"9943465","chembl_id":"CHEMBL176544","molregno":291635,"PubChem_ID":9943465,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GW-441756","MOAclue":"Growth factor receptor inhibitor","mergeMOA":"Growth factor receptor inhibitor","t_gn_sym":"LRRK2; NTRK1","mergeTargets":"NTRK1; LRRK2","Ntar":2,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activation of TRKA receptors; Frs2-mediated activation; NGF-independant TRKA activation; PI3K/AKT activation; PLC-gamma1 signalling; PTK6 promotes HIF1A stabilization; Prolonged ERK activation events; Retrograde neurotrophin signalling; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; TRKA activation by NGF"}
{"pert_id":"BRD-K04146668","pert_iname":"GW-441756","canonical_smiles":"Cn1cc(C=C2C(=O)Nc3cccnc23)c4ccccc14","inchi_key":"NXNQLECPAXXYTR-UHFFFAOYSA-N","target":"NTRK1","MOA":"Growth factor receptor inhibitor","is_touchstone":1,"pubchem_cid":"9943465","chembl_id":"CHEMBL176544","molregno":291635,"PubChem_ID":9943465,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GW-441756","MOAclue":"Growth factor receptor inhibitor","mergeMOA":"Growth factor receptor inhibitor","t_gn_sym":"LRRK2; NTRK1","mergeTargets":"NTRK1; LRRK2","Ntar":2,"isLAD":false,"Target_pathway":"ARMS-mediated activation; Activation of TRKA receptors; Frs2-mediated activation; NGF-independant TRKA activation; PI3K/AKT activation; PLC-gamma1 signalling; PTK6 promotes HIF1A stabilization; Prolonged ERK activation events; Retrograde neurotrophin signalling; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signalling to ERKs; Signalling to RAS; Signalling to STAT3; Signalling to p38 via RIT and RIN; TRKA activation by NGF"}
{"pert_id":"BRD-A90625545","pert_iname":"clinofibrate","canonical_smiles":"CCC(C)(Oc1ccc(cc1)C1(CCCCC1)c1ccc(OC(C)(CC)C(O)=O)cc1)C(O)=O","inchi_key":"BMOVQUBVGICXQN-UHFFFAOYSA-N","target":"LPL","MOA":"Lipase clearing factor inhibitor","NameAliasMer":"clinofibrate","mergeMOA":"Lipase clearing factor inhibitor","t_gn_sym":"PPARA; PPARD; PPARG","mergeTargets":"LPL; PPARA; PPARD; PPARG","Ntar":4,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Assembly of active LPL and LIPC lipase complexes; BMAL1:CLOCK,NPAS2 activates circadian gene expression; Carnitine metabolism; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Chylomicron remodeling; Circadian Clock; Cytoprotection by HMOX1; Developmental Biology; Fatty acid metabolism; Gene expression (Transcription); Generic Transcription Pathway; Heme signaling; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Mitochondrial biogenesis; Nuclear Receptor transcription pathway; Organelle biogenesis and maintenance; PIP3 activates AKT signaling; PPARA activates gene expression; PTEN Regulation; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Post-translational protein modification; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RNA Polymerase II Transcription; RORA activates gene expression; Regulation of PTEN gene transcription; Regulation of cholesterol biosynthesis by SREBP (SREBF); Regulation of lipid metabolism by PPARalpha; Regulation of pyruvate dehydrogenase (PDH) complex; Retinoid metabolism and transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional Regulation by MECP2; Transcriptional activation of mitochondrial biogenesis; Transcriptional regulation of white adipocyte differentiation; Transport of small molecules; Visual phototransduction"}
{"pert_id":"BRD-A08840375","pert_iname":"CID-5458317","canonical_smiles":"O=C1c2ccccc2C(NC2CCCCC2)C1=C/c1ccccc1","inchi_key":"XJDKPLZUXCIMIS-HMMYKYKNSA-N","target":"MAPK3","MOA":"MAP kinase phosphatase inhibitor","NameAliasMer":"CID-5458317","mergeMOA":"MAP kinase phosphatase inhibitor","mergeTargets":"MAPK3","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Activation of the AP-1 family of transcription factors; Advanced glycosylation endproduct receptor signaling; Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptotic factor-mediated response; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Cell Cycle; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Cytochrome c-mediated apoptotic response; Cytokine Signaling in Immune system; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ERK/MAPK targets; ERKs are inactivated; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCERI mediated MAPK activation; FCGR3A-mediated phagocytosis; Fc epsilon receptor (FCERI) signaling; Fcgamma receptor (FCGR) dependent phagocytosis; Formation of apoptosome; Frs2-mediated activation; G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Golgi Cisternae Pericentriolar Stack Reorganization; Growth hormone receptor signaling; Hemostasis; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Innate Immune System; Insulin receptor signalling cascade; Interferon Signaling; Interleukin-17 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; M Phase; MAP kinase activation; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK targets/ Nuclear events mediated by MAP kinases; MAPK1/MAPK3 signaling; MAPK3 (ERK1) activation; Mitotic Prophase; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NCAM signaling for neurite out-growth; Negative feedback regulation of MAPK pathway; Negative regulation of FGFR1 signaling; Negative regulation of FGFR2 signaling; Negative regulation of FGFR3 signaling; Negative regulation of FGFR4 signaling; Negative regulation of MAPK pathway; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Events (kinase and transcription factor activation); Nuclear events stimulated by ALK signaling in cancer; Oncogene Induced Senescence; Oncogenic MAPK signaling; Oxidative Stress Induced Senescence; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; Paradoxical activation of RAF signaling by kinase inactive BRAF; Parasite infection; Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Programmed Cell Death; Prolonged ERK activation events; RAF-independent MAPK1/3 activation; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RSK activation; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of HSF1-mediated heat shock response; Regulation of PTEN gene transcription; Regulation of actin dynamics for phagocytic cup formation; Regulation of the apoptosome activity; Response of Mtb to phagocytosis; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signal attenuation; Signal transduction by L1; Signaling by ALK fusions and activated point mutants; Signaling by ALK in cancer; Signaling by BRAF and RAF1 fusions; Signaling by FGFR; Signaling by FGFR1; Signaling by FGFR2; Signaling by FGFR3; Signaling by FGFR4; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Interleukins; Signaling by MAP2K mutants; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Signalling to ERKs; Spry regulation of FGF signaling; Suppression of apoptosis; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Thrombin signalling through proteinase activated receptors (PARs); Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX2; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K21396683","pert_iname":"marimastat","canonical_smiles":"CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C","inchi_key":"OCSMOTCMPXTDND-OUAUKWLOSA-N","target":"MMP1; MMP2; MMP7","MOA":"Matrix metalloprotease inhibitor","NameAliasMer":"marimastat","mergeMOA":"Matrix metalloprotease inhibitor","t_gn_sym":"ADAM33; ADAMTS1; ADAMTS5; MMP1; MMP10; MMP11; MMP12; MMP13; MMP14; MMP15; MMP16; MMP17; MMP19; MMP2; MMP20; MMP21; MMP23B; MMP24; MMP25; MMP26; MMP27; MMP28; MMP3; MMP7; MMP8; MMP9","mergeTargets":"MMP1; MMP2; MMP7; ADAM33; ADAMTS1; ADAMTS5; MMP10; MMP11; MMP12; MMP13; MMP14; MMP15; MMP16; MMP17; MMP19; MMP20; MMP21; MMP23B; MMP24; MMP25; MMP26; MMP27; MMP28; MMP3; MMP8; MMP9","Ntar":26,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Assembly of collagen fibrils and other multimeric structures; Axon guidance; Basigin interactions; Cell surface interactions at the vascular wall; Collagen degradation; Collagen formation; Cytokine Signaling in Immune system; Defective B3GALTL causes Peters-plus syndrome (PpS); Degradation of the extracellular matrix; Developmental Biology; Disease; Diseases associated with O-glycosylation of proteins; Diseases of glycosylation; Diseases of metabolism; EGFR Transactivation by Gastrin; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ESR-mediated signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; G alpha (q) signalling events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism of proteins; Nervous system development; Neutrophil degranulation; O-glycosylation of TSR domain-containing proteins; O-linked glycosylation; Post-translational protein modification; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A67975844","pert_iname":"NSC-405020","canonical_smiles":"CCCC(C)NC(=O)c1ccc(Cl)c(Cl)c1","inchi_key":"ARDYECYBETXQFD-UHFFFAOYSA-N","target":"MMP1","MOA":"Matrix metalloprotease inhibitor","NameAliasMer":"NSC-405020","mergeMOA":"Matrix metalloprotease inhibitor","mergeTargets":"MMP1","Ntar":1,"isLAD":false,"Target_pathway":"Activation of Matrix Metalloproteinases; Basigin interactions; Cell surface interactions at the vascular wall; Collagen degradation; Cytokine Signaling in Immune system; Degradation of the extracellular matrix; Extracellular matrix organization; Hemostasis; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolism of proteins; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Signaling by Interleukins"}
{"pert_id":"BRD-K36038115","pert_iname":"BRD-K36038115","canonical_smiles":"COc1ccc(Oc2c(Cl)cnn(-c3cc(C)cc(C)c3)c2=O)cc1","inchi_key":"RTIGBOQZDVBXCO-UHFFFAOYSA-N","target":"NPBWR1","MOA":"Neuropeptide receptor antagonist","is_touchstone":0,"pubchem_cid":"46172919","chembl_id":"CHEMBL1729021","molregno":1109752,"PubChem_ID":46172919,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K36038115","mergeMOA":"Neuropeptide receptor antagonist","mergeTargets":"NPBWR1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K37940862","pert_iname":"BRD-K37940862","canonical_smiles":"Cc1c(n2ccccc2[n+]1CC=Cc1ccccc1)P(=S)(c1ccccc1)c1ccccc1","inchi_key":"VSWYSDPXUHVQCG-DTQAZKPQSA-N","target":"NPSR1","MOA":"Neuropeptide receptor antagonist","is_touchstone":0,"pubchem_cid":"46930969","chembl_id":"CHEMBL1474387","molregno":898271,"PubChem_ID":46930969,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K37940862","mergeMOA":"Neuropeptide receptor antagonist","mergeTargets":"NPSR1","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K78883024","pert_iname":"BRD-K78883024","canonical_smiles":"Cc1c([n+]2ccccc2n1C)P(=S)(c3ccccc3)c4ccccc4","inchi_key":"DHDHZKHTNUDMEA-UHFFFAOYSA-N","target":"NPSR1","MOA":"Neuropeptide receptor antagonist","is_touchstone":0,"pubchem_cid":"56643192","chembl_id":"CHEMBL1992308","molregno":1313599,"PubChem_ID":56643192,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K78883024","mergeMOA":"Neuropeptide receptor antagonist","mergeTargets":"NPSR1","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K31912990","pert_iname":"CGP-71683","canonical_smiles":"Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc5ccccc15","inchi_key":"UULIGRNKXHCLQN-UHFFFAOYSA-N","target":"NPY5R","MOA":"Neuropeptide receptor antagonist","is_touchstone":1,"pubchem_cid":"56668433","NameAliasMer":"CGP-71683","MOAclue":"Neuropeptide receptor antagonist","mergeMOA":"Neuropeptide receptor antagonist","t_gn_sym":"NPY5R","mergeTargets":"NPY5R","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A42553870","pert_iname":"L-152804","canonical_smiles":"CC1(C)CC(=O)C(C2c3ccccc3OC3=C2C(=O)CC(C)(C)C3)C(=O)C1","inchi_key":"XQDXIHYKAGHZRX-UHFFFAOYSA-N","target":"NPY5R","MOA":"Neuropeptide receptor antagonist","is_touchstone":1,"pubchem_cid":"3765615","chembl_id":"CHEMBL1421016","molregno":844900,"PubChem_ID":3765615,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-152804","MOAclue":"Neuropeptide receptor antagonist","mergeMOA":"Neuropeptide receptor antagonist","t_gn_sym":"NPY5R","mergeTargets":"NPY5R","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A94413429","pert_iname":"NTNCB","canonical_smiles":"[O-][N+](=O)c1ccccc1S(=O)(=O)NCC2CCC(CNCC3CCc4ccccc4C3)CC2","inchi_key":"ISSSVYKMIIAPTH-UHFFFAOYSA-N","target":"NPY5R","MOA":"Neuropeptide receptor antagonist","is_touchstone":1,"pubchem_cid":"9982218","NameAliasMer":"NTNCB","MOAclue":"Neuropeptide receptor antagonist","mergeMOA":"Neuropeptide receptor antagonist","t_gn_sym":"NPY5R","mergeTargets":"NPY5R","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K12079898","pert_iname":"PD-160170","canonical_smiles":"CC(C)c1ccccc1S(=O)(=O)c1cc(N)c2ncccc2c1[N+]([O-])=O","inchi_key":"YUVNGBZROXQYQH-UHFFFAOYSA-N","target":"NPY1R","MOA":"Neuropeptide receptor antagonist","is_touchstone":1,"pubchem_cid":"9820766","chembl_id":"CHEMBL422942","molregno":80003,"PubChem_ID":9820766,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PD-160170","MOAclue":"Neuropeptide receptor antagonist","mergeMOA":"Neuropeptide receptor antagonist","t_gn_sym":"NPY1R","mergeTargets":"NPY1R","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A94793051","pert_iname":"gestrinone","canonical_smiles":"CC[C@]1(O)CCC2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]12CC","inchi_key":"OXHNQTSIKGHVBH-WVVQBRDUSA-N","target":"ESR1; AR; PGR","MOA":"Progesterone receptor antagonist","is_touchstone":1,"pubchem_cid":"73707430","NameAliasMer":"gestrinone","MOAclue":"Progesterone receptor antagonist","mergeMOA":"Progesterone receptor antagonist","t_gn_sym":"AR; ESR1; GNRHR; NR3C1; PGR; SHBG","mergeTargets":"ESR1; AR; PGR; GNRHR; NR3C1; SHBG","Ntar":6,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hormone ligand-binding receptors; Infectious disease; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases"}
{"pert_id":"BRD-K97472745","pert_iname":"gestrinone","canonical_smiles":"CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C","inchi_key":"BJJXHLWLUDYTGC-ANULTFPQSA-N","target":"ESR1; AR; PGR","MOA":"Progesterone receptor antagonist","is_touchstone":1,"pubchem_cid":"73707430","NameAliasMer":"gestrinone","MOAclue":"Progesterone receptor antagonist","mergeMOA":"Progesterone receptor antagonist","t_gn_sym":"AR; ESR1; GNRHR; NR3C1; PGR; SHBG","mergeTargets":"ESR1; AR; PGR; GNRHR; NR3C1; SHBG","Ntar":6,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hormone ligand-binding receptors; Infectious disease; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases"}
{"pert_id":"BRD-K59850506","pert_iname":"gestrinone","canonical_smiles":"CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@]2(O)C#C","inchi_key":"BJJXHLWLUDYTGC-CGXNFDGLSA-N","target":"ESR1; AR; PGR","MOA":"Progesterone receptor antagonist","is_touchstone":1,"pubchem_cid":"73707430","NameAliasMer":"gestrinone","MOAclue":"Progesterone receptor antagonist","mergeMOA":"Progesterone receptor antagonist","t_gn_sym":"AR; ESR1; GNRHR; NR3C1; PGR; SHBG","mergeTargets":"ESR1; AR; PGR; GNRHR; NR3C1; SHBG","Ntar":6,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Hormone ligand-binding receptors; Infectious disease; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Ub-specific processing proteases"}
{"pert_id":"BRD-K44094313","pert_iname":"mifepristone","canonical_smiles":"CC#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C","inchi_key":"VKHAHZOOUSRJNA-VBWGZTFCSA-N","target":"NR3C1; AR; PGR","MOA":"Progesterone receptor antagonist; Glucocorticoid receptor antagonist","is_touchstone":1,"pubchem_cid":"4196","NameAliasMer":"mifepristone","MOAclue":"Glucocorticoid receptor antagonist; Progesterone receptor antagonist","mergeMOA":"Progesterone receptor antagonist; Glucocorticoid receptor antagonist","t_gn_sym":"ANXA1; AR; CYP2B6; CYP2C8; CYP3A5; CYP3A7; IGFBP1; KLK3; NR1I2; NR3C1; PAEP; PGR; TAT","mergeTargets":"NR3C1; AR; PGR; ANXA1; CYP2B6; CYP2C8; CYP3A5; CYP3A7; IGFBP1; KLK3; NR1I2; PAEP; TAT","Ntar":13,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Deubiquitination; Disease; ESR-mediated signaling; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Fatty acids; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; PERK regulates gene expression; PTK6 Expression; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phenylalanine and tyrosine metabolism; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Smooth Muscle Contraction; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transcriptional regulation by RUNX2; Tyrosine catabolism; Ub-specific processing proteases; Unfolded Protein Response (UPR); Xenobiotics"}
{"pert_id":"BRD-K37270826","pert_iname":"mifepristone","canonical_smiles":"CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C","inchi_key":"VKHAHZOOUSRJNA-GCNJZUOMSA-N","target":"NR3C1; AR; PGR","MOA":"Progesterone receptor antagonist; Glucocorticoid receptor antagonist","is_touchstone":1,"pubchem_cid":"4196","NameAliasMer":"mifepristone","MOAclue":"Glucocorticoid receptor antagonist; Progesterone receptor antagonist","mergeMOA":"Progesterone receptor antagonist; Glucocorticoid receptor antagonist","t_gn_sym":"ANXA1; AR; CYP2B6; CYP2C8; CYP3A5; CYP3A7; IGFBP1; KLK3; NR1I2; NR3C1; PAEP; PGR; TAT","mergeTargets":"NR3C1; AR; PGR; ANXA1; CYP2B6; CYP2C8; CYP3A5; CYP3A7; IGFBP1; KLK3; NR1I2; PAEP; TAT","Ntar":13,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Deubiquitination; Disease; ESR-mediated signaling; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Fatty acids; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; PERK regulates gene expression; PTK6 Expression; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phenylalanine and tyrosine metabolism; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Smooth Muscle Contraction; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transcriptional regulation by RUNX2; Tyrosine catabolism; Ub-specific processing proteases; Unfolded Protein Response (UPR); Xenobiotics"}
{"pert_id":"BRD-A44780397","pert_iname":"mifepristone","canonical_smiles":"CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(CC21C)c5ccc(cc5)N(C)C","inchi_key":"VKHAHZOOUSRJNA-UHFFFAOYSA-N","target":"NR3C1; AR; PGR","MOA":"Progesterone receptor antagonist; Glucocorticoid receptor antagonist","is_touchstone":1,"pubchem_cid":"4196","NameAliasMer":"mifepristone","MOAclue":"Glucocorticoid receptor antagonist; Progesterone receptor antagonist","mergeMOA":"Progesterone receptor antagonist; Glucocorticoid receptor antagonist","t_gn_sym":"ANXA1; AR; CYP2B6; CYP2C8; CYP3A5; CYP3A7; IGFBP1; KLK3; NR1I2; NR3C1; PAEP; PGR; TAT","mergeTargets":"NR3C1; AR; PGR; ANXA1; CYP2B6; CYP2C8; CYP3A5; CYP3A7; IGFBP1; KLK3; NR1I2; PAEP; TAT","Ntar":13,"isLAD":false,"Target_pathway":"ATF4 activates genes in response to endoplasmic reticulum  stress; Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytokine Signaling in Immune system; Deubiquitination; Disease; ESR-mediated signaling; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Fatty acid metabolism; Fatty acids; Formyl peptide receptors bind formyl peptides and many other ligands; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of proteins; Muscle contraction; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; PERK regulates gene expression; PTK6 Expression; Peptide ligand-binding receptors; Phase I - Functionalization of compounds; Phenylalanine and tyrosine metabolism; Post-translational protein modification; Post-translational protein phosphorylation; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Interleukins; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Smooth Muscle Contraction; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transcriptional regulation by RUNX2; Tyrosine catabolism; Ub-specific processing proteases; Unfolded Protein Response (UPR); Xenobiotics"}
{"pert_id":"BRD-K76197012","pert_iname":"ulipristal","canonical_smiles":"CN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(OC(C)=O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12","inchi_key":"OOLLAFOLCSJHRE-ONBAZCQBSA-N","target":"PGR","MOA":"Progesterone receptor antagonist","NameAliasMer":"ulipristal","mergeMOA":"Progesterone receptor antagonist","t_gn_sym":"AR; NR3C1; PGR","mergeTargets":"PGR; AR; NR3C1","Ntar":3,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Deubiquitination; Disease; ESR-mediated signaling; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-A06916187","pert_iname":"CPI-613","canonical_smiles":"OC(=O)CCCCC(CCSCc1ccccc1)SCc1ccccc1","inchi_key":"ZYRLHJIMTROTBO-UHFFFAOYSA-N","target":"PDHA1","MOA":"Pyruvate dehydrogenase inhibitor","NameAliasMer":"CPI-613","mergeMOA":"Pyruvate dehydrogenase inhibitor","mergeTargets":"PDHA1","Ntar":1,"isLAD":false,"Target_pathway":"Glyoxylate metabolism and glycine degradation; Metabolism; Metabolism of amino acids and derivatives; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; Regulation of pyruvate dehydrogenase (PDH) complex; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; The citric acid (TCA) cycle and respiratory electron transport"}
{"pert_id":"BRD-K85406984","pert_iname":"sobetirome","canonical_smiles":"CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O","inchi_key":"QNAZTOHXCZPOSA-UHFFFAOYSA-N","target":"THRA; THRB","MOA":"Thyroid hormone receptor agonist","NameAliasMer":"sobetirome","mergeMOA":"Thyroid hormone receptor agonist","t_gn_sym":"THRA; THRB","mergeTargets":"THRA; THRB","Ntar":2,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-K88366685","pert_iname":"trimetazidine","canonical_smiles":"COc1ccc(CN2CCNCC2)c(OC)c1OC","inchi_key":"UHWVSEOVJBQKBE-UHFFFAOYSA-N","target":"ACAA2","MOA":"3-ketoacyl CoA thiolase inhibitor","is_touchstone":0,"pubchem_cid":"9926449","chembl_id":"CHEMBL1476337","molregno":900221,"PubChem_ID":9926449,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"trimetazidine","mergeMOA":"3-ketoacyl CoA thiolase inhibitor","t_gn_sym":"ACAA1","mergeTargets":"ACAA2; ACAA1","Ntar":2,"isLAD":false,"Target_pathway":"Beta-oxidation of very long chain fatty acids; Fatty acid metabolism; Immune System; Innate Immune System; Metabolism; Metabolism of lipids; Mitochondrial Fatty Acid Beta-Oxidation; Neutrophil degranulation; Peroxisomal lipid metabolism; Peroxisomal protein import; Protein localization; TYSND1 cleaves peroxisomal proteins; alpha-linolenic (omega3) and linoleic (omega6) acid metabolism; alpha-linolenic acid (ALA) metabolism"}
{"pert_id":"BRD-A00520476","pert_iname":"otenzepad","canonical_smiles":"CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12","inchi_key":"UBRKDAVQCKZSPO-UHFFFAOYSA-N","target":"CHRM1; CHRM2","MOA":"Acetylcholine receptor antagonist","NameAliasMer":"otenzepad","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"GCK","mergeTargets":"CHRM1; CHRM2; GCK","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Defective GCK causes maturity-onset diabetes of the young 2 (MODY2); Defective TPR may confer susceptibility towards thyroid papillary carcinoma (TPC); Developmental Biology; Disease; Disorders of transmembrane transporters; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucose metabolism; Glycolysis; Membrane Trafficking; Metabolism; Metabolism of carbohydrates; Muscarinic acetylcholine receptors; RNA Polymerase II Transcription; Regulation of Glucokinase by Glucokinase Regulatory Protein; Regulation of beta-cell development; Regulation of gene expression in beta cells; SLC transporter disorders; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-K74363950","pert_iname":"aclidinium","canonical_smiles":"OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1","inchi_key":"ASMXXROZKSBQIH-VITNCHFBSA-N","target":"CHRM1; CHRM2; CHRM3","MOA":"Acetylcholine receptor antagonist","NameAliasMer":"aclidinium","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM4; CHRM5","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-K60907894","pert_iname":"adiphenine","canonical_smiles":"CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1","inchi_key":"JGOAIQNSOGZNBX-UHFFFAOYSA-N","target":"CHRNA1","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"5763","NameAliasMer":"adiphenine","mergeMOA":"Acetylcholine receptor antagonist","mergeTargets":"CHRNA1","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A69917777","pert_iname":"aminopentamide","canonical_smiles":"CC(CC(C(N)=O)(c1ccccc1)c1ccccc1)N(C)C","inchi_key":"NARHAGIVSFTMIG-UHFFFAOYSA-N","target":"CHRM1","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"22565","chembl_id":"CHEMBL92915","molregno":150997,"PubChem_ID":22565,"DrugBank_ID":"DB15597","pref_name":"AMINOPENTAMIDE SULFATE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"aminopentamide","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","mergeTargets":"CHRM1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K81729199","pert_iname":"AQ-RA741","canonical_smiles":"CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1","inchi_key":"BCUGCHZRMKTPMU-UHFFFAOYSA-N","target":"CHRM2","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"AQ-RA741","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","mergeTargets":"CHRM2","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-M35773784","pert_iname":"atropine","canonical_smiles":"CN1[C@@H]2CC[C@@H]1C[C@H](C2)OC(=O)C(CO)c1ccccc1.CN1[C@@H]2CC[C@@H]1C[C@H](C2)OC(=O)C(CO)c1ccccc1","inchi_key":"NBLUPZBTGKMBNV-BSNGCFTNSA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"73707493","NameAliasMer":"atropine","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"ADCY10; CHRM4; CHRM5; CHRNA4; CHRNB2; GLRA1; PPY; SCT","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5; ADCY10; CHRNA4; CHRNB2; GLRA1; PPY; SCT","Ntar":11,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Acetylcholine binding and downstream events; Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Class B/2 (Secretin family receptors); Clathrin-mediated endocytosis; Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Glucagon-type ligand receptors; Hedgehog 'off' state; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Peptide ligand-binding receptors; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transmission across Chemical Synapses; Vesicle-mediated transport"}
{"pert_id":"BRD-A27290375","pert_iname":"atropine","canonical_smiles":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1","inchi_key":"RKUNBYITZUJHSG-SPUOUPEWSA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"73707493","NameAliasMer":"atropine","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"ADCY10; CHRM4; CHRM5; CHRNA4; CHRNB2; GLRA1; PPY; SCT","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5; ADCY10; CHRNA4; CHRNB2; GLRA1; PPY; SCT","Ntar":11,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Acetylcholine binding and downstream events; Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Class B/2 (Secretin family receptors); Clathrin-mediated endocytosis; Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Glucagon-type ligand receptors; Hedgehog 'off' state; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Peptide ligand-binding receptors; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transmission across Chemical Synapses; Vesicle-mediated transport"}
{"pert_id":"BRD-A93739713","pert_iname":"atropine","canonical_smiles":"CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1","inchi_key":"RKUNBYITZUJHSG-UHFFFAOYSA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"73707493","NameAliasMer":"atropine","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"ADCY10; CHRM4; CHRM5; CHRNA4; CHRNB2; GLRA1; PPY; SCT","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5; ADCY10; CHRNA4; CHRNB2; GLRA1; PPY; SCT","Ntar":11,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Acetylcholine binding and downstream events; Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Class B/2 (Secretin family receptors); Clathrin-mediated endocytosis; Disease; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Glucagon-type ligand receptors; Hedgehog 'off' state; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Peptide ligand-binding receptors; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog; Transmission across Chemical Synapses; Vesicle-mediated transport"}
{"pert_id":"BRD-K68804560","pert_iname":"benzatropine","canonical_smiles":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(c1ccccc1)c1ccccc1","inchi_key":"GIJXKZJWITVLHI-PMOLBWCYSA-N","target":"CHRM1","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"238053","NameAliasMer":"benzatropine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; HRH1; SLC6A3","mergeTargets":"CHRM1; HRH1; SLC6A3","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Muscarinic acetylcholine receptors; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A25067867","pert_iname":"benzatropine","canonical_smiles":"CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4","inchi_key":"GIJXKZJWITVLHI-UHFFFAOYSA-N","target":"CHRM1","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"238053","NameAliasMer":"benzatropine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; HRH1; SLC6A3","mergeTargets":"CHRM1; HRH1; SLC6A3","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Muscarinic acetylcholine receptors; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A00546892","pert_iname":"biperiden","canonical_smiles":"OC(CCN1CCCCC1)(C1CC2CC1C=C2)c1ccccc1","inchi_key":"YSXKPIUOCJLQIE-UHFFFAOYSA-N","target":"CHRM1","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"2381","chembl_id":"CHEMBL1101","molregno":151063,"PubChem_ID":2381,"DrugBank_ID":"DB00810","pref_name":"BIPERIDEN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1959,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Anticholinergic; Antiparkinsonian,Antiparkinsonian; Anticholinergic","withdrawn_flag":0,"NameAliasMer":"biperiden","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5; CHRNA2","mergeTargets":"CHRM1; CHRM4; CHRM5; CHRNA2","Ntar":4,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Muscarinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A36471396","pert_iname":"biperiden","canonical_smiles":"OC(CCN1CCCCC1)(C2C[C@H]3C[C@@H]2C=C3)c4ccccc4","inchi_key":"YSXKPIUOCJLQIE-BDWAOYLISA-N","target":"CHRM1","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"2381","chembl_id":"CHEMBL1101","molregno":151063,"PubChem_ID":2381,"DrugBank_ID":"DB00810","pref_name":"BIPERIDEN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1959,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Anticholinergic; Antiparkinsonian,Antiparkinsonian; Anticholinergic","withdrawn_flag":0,"NameAliasMer":"biperiden","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5; CHRNA2","mergeTargets":"CHRM1; CHRM4; CHRM5; CHRNA2","Ntar":4,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Muscarinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A93048969","pert_iname":"BRD-A93048969","canonical_smiles":"CN1[C@H]2CC(C[C@@H]1[C@H]3O[C@H]32)OC(=O)[C@H](CO)c4ccccc4","inchi_key":"STECJAGHUSJQJN-USLFZFAMSA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"23581798","chembl_id":"CHEMBL1895003","molregno":1235574,"PubChem_ID":23581798,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-A93048969","mergeMOA":"Acetylcholine receptor antagonist","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4","Ntar":4,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-K58033748","pert_iname":"BRD-K58033748","canonical_smiles":"O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(CC1)c1ccncc1","inchi_key":"WXDHQWPQLKGANZ-UHFFFAOYSA-N","target":"CHRM1","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"24768606","chembl_id":"CHEMBL1628667","molregno":1051518,"PubChem_ID":24768606,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K58033748","mergeMOA":"Acetylcholine receptor antagonist","mergeTargets":"CHRM1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A99939097","pert_iname":"carisoprodol","canonical_smiles":"CCCC(C)(COC(N)=O)COC(=O)NC(C)C","inchi_key":"OFZCIYFFPZCNJE-UHFFFAOYSA-N","target":"CYP2C19","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"2576","chembl_id":"CHEMBL1233","molregno":230249,"PubChem_ID":2576,"DrugBank_ID":"DB00395","pref_name":"CARISOPRODOL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1959,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Relaxant (skeletal muscle)","withdrawn_flag":1,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"carisoprodol","mergeMOA":"Acetylcholine receptor antagonist; Unknown","t_gn_sym":"GABRB2; GABRG2","mergeTargets":"CYP2C19; GABRB2; GABRG2","Ntar":3,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; GABA receptor activation; Metabolism; Metabolism of lipids; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Phase I - Functionalization of compounds; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transmission across Chemical Synapses; Xenobiotics"}
{"pert_id":"BRD-A46066006","pert_iname":"clidinium","canonical_smiles":"C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1","inchi_key":"HOOSGZJRQIVJSZ-UHFFFAOYSA-N","target":"CHRM1","MOA":"Acetylcholine receptor antagonist","NameAliasMer":"clidinium","mergeMOA":"Acetylcholine receptor antagonist","mergeTargets":"CHRM1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K95773607","pert_iname":"darifenacin","canonical_smiles":"NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1","inchi_key":"HXGBXQDTNZMWGS-RUZDIDTESA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"444031","chembl_id":"CHEMBL1346","molregno":291960,"PubChem_ID":444031,"DrugBank_ID":"DB00496","pref_name":"DARIFENACIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2004,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2004,"availability_type":1,"usan_stem":"-fenacin","usan_stem_definition":"muscarinic receptor antagonists","withdrawn_flag":0,"NameAliasMer":"darifenacin","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM4; CHRM5","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-K31633810","pert_iname":"DAU-5884","canonical_smiles":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)N1Cc2ccccc2NC1=O","inchi_key":"NWXCDQHBVVPPTL-WDNDVIMCSA-N","target":"CHRM3","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"16759154","NameAliasMer":"DAU-5884","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1","mergeTargets":"CHRM3; CHRM1","Ntar":2,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A99177642","pert_iname":"deltaline","canonical_smiles":"CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]2[C@H](OC(=O)C)[C@@]5(OCO[C@]65C[C@H](OC)[C@H]7C[C@]4(O)[C@@H]6[C@H]7OC)C13","inchi_key":"DTTPWCNKTMQMTE-DCRKHLHRSA-N","target":"CHRNA7","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"441728","chembl_id":"CHEMBL480500","molregno":445573,"PubChem_ID":441728,"pref_name":"DELTALINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"deltaline","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRNA7","mergeTargets":"CHRNA7","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K68507560","pert_iname":"dicycloverine","canonical_smiles":"CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1","inchi_key":"CURUTKGFNZGFSE-UHFFFAOYSA-N","target":"CHRM1; CHRM2","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"3042","chembl_id":"CHEMBL1123","molregno":165774,"PubChem_ID":3042,"DrugBank_ID":"DB00804","pref_name":"DICYCLOMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1950,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Anticholinergic","withdrawn_flag":0,"NameAliasMer":"dicycloverine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1","mergeTargets":"CHRM1; CHRM2","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Membrane Trafficking; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-K93441486","pert_iname":"diphemanil","canonical_smiles":"C[N+]1(C)CCC(CC1)=C(c1ccccc1)c1ccccc1","inchi_key":"LCTZPQRFOZKZNK-UHFFFAOYSA-N","target":"CHRM3","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"6127","chembl_id":"CHEMBL1201340","molregno":675291,"PubChem_ID":6127,"DrugBank_ID":"DB13720","pref_name":"DIPHEMANIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"withdrawn_flag":0,"NameAliasMer":"diphemanil","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","mergeTargets":"CHRM3","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A81233518","pert_iname":"glycopyrrolate","canonical_smiles":"C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)c1ccccc1","inchi_key":"ANGKOCUUWGHLCE-UHFFFAOYSA-N","target":"CHRM1; CHRM2; CHRM3","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"11693","NameAliasMer":"glycopyrrolate","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-A74975734","pert_iname":"homatropine","canonical_smiles":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c3ccccc3","inchi_key":"ZTVIKZXZYLEVOL-MCOXGKPRSA-N","target":"CHRM1","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"688024","chembl_id":"CHEMBL1452657","molregno":876541,"PubChem_ID":688024,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"homatropine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CES1; CHRM1; CHRM4; CHRM5","mergeTargets":"CHRM1; CES1; CHRM4; CHRM5","Ntar":4,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Biological oxidations; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Muscarinic acetylcholine receptors; Peptide hormone metabolism; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A39671870","pert_iname":"homatropine","canonical_smiles":"CN1[C@H]2CC[C@H]1C[C@H](C2)OC(=O)C(O)c1ccccc1","inchi_key":"ZTVIKZXZYLEVOL-QNIGDANOSA-N","target":"CHRM1","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"688024","chembl_id":"CHEMBL1452657","molregno":876541,"PubChem_ID":688024,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"homatropine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CES1; CHRM1; CHRM4; CHRM5","mergeTargets":"CHRM1; CES1; CHRM4; CHRM5","Ntar":4,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Biological oxidations; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Muscarinic acetylcholine receptors; Peptide hormone metabolism; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A09539288","pert_iname":"homatropine","canonical_smiles":"CN1C2CC[C@H]1C[C@H](C2)OC(=O)C(O)c1ccccc1","inchi_key":"ZTVIKZXZYLEVOL-FGZQJIAISA-N","target":"CHRM1","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"688024","chembl_id":"CHEMBL1452657","molregno":876541,"PubChem_ID":688024,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"homatropine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CES1; CHRM1; CHRM4; CHRM5","mergeTargets":"CHRM1; CES1; CHRM4; CHRM5","Ntar":4,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Biological oxidations; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Muscarinic acetylcholine receptors; Peptide hormone metabolism; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A43999749","pert_iname":"homatropine-methylbromide","canonical_smiles":"C[N+]1(C)C2CC[C@H]1C[C@H](C2)OC(=O)C(O)c1ccccc1","inchi_key":"WKWOJBUWWZTUQV-JWMHWRSXSA-N","target":"CHRM5","MOA":"Acetylcholine receptor antagonist","NameAliasMer":"homatropine-methylbromide","mergeMOA":"Acetylcholine receptor antagonist","mergeTargets":"CHRM5","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A37432947","pert_iname":"ipratropium","canonical_smiles":"CC(C)[N+]1(C)[C@@H]2CC[C@@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3","inchi_key":"OEXHQOGQTVQTAT-ZFWRPDKHSA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"657309","chembl_id":"CHEMBL1740585","molregno":1119636,"PubChem_ID":657309,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ipratropium","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-A07029265","pert_iname":"ipratropium","canonical_smiles":"CC(C)[N+]1(C)C2CC[C@@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3","inchi_key":"OEXHQOGQTVQTAT-RHRUOIOWSA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"657309","chembl_id":"CHEMBL1740585","molregno":1119636,"PubChem_ID":657309,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ipratropium","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-A96060515","pert_iname":"ipratropium","canonical_smiles":"CC(C)[N+]1(C)C2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c1ccccc1","inchi_key":"OEXHQOGQTVQTAT-QQLIVEQCSA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"657309","chembl_id":"CHEMBL1740585","molregno":1119636,"PubChem_ID":657309,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ipratropium","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-A05352148","pert_iname":"ipratropium","canonical_smiles":"CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1","inchi_key":"OEXHQOGQTVQTAT-UHFFFAOYSA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"657309","chembl_id":"CHEMBL1740585","molregno":1119636,"PubChem_ID":657309,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ipratropium","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-K26429091","pert_iname":"J-104129","canonical_smiles":"CC(=CCCN1CCC(CC1)NC(=O)[C@@](O)(C2CCCC2)c3ccccc3)C","inchi_key":"YECZUVJTDYORCB-DEOSSOPVSA-N","target":"CHRM3","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"9821459","chembl_id":"CHEMBL59836","molregno":97150,"PubChem_ID":9821459,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"J-104129","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","mergeTargets":"CHRM3","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K66206289","pert_iname":"lobeline","canonical_smiles":"CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1","inchi_key":"MXYUKLILVYORSK-HBMCJLEFSA-N","target":"SLC18A2","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"101615","NameAliasMer":"lobeline","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRNA10; CHRNA4; CHRNA7; CHRNA9; CHRNB2; OPRM1; SLC18A2","mergeTargets":"SLC18A2; CHRNA10; CHRNA4; CHRNA7; CHRNA9; CHRNB2; OPRM1","Ntar":7,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine inhibits contraction of outer hair cells; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Dopamine Neurotransmitter Release Cycle; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Immune System; Interleukin-4 and Interleukin-13 signaling; MECP2 regulates neuronal receptors and channels; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Opioid Signalling; Peptide ligand-binding receptors; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; RNA Polymerase II Transcription; SLC-mediated transmembrane transport; Sensory Perception; Sensory processing of sound; Sensory processing of sound by outer hair cells of the cochlea; Serotonin Neurotransmitter Release Cycle; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A09467419","pert_iname":"mebeverine","canonical_smiles":"CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1","inchi_key":"VYVKHNNGDFVQGA-UHFFFAOYSA-N","target":"CHRM1","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"4031","chembl_id":"CHEMBL282121","molregno":38293,"PubChem_ID":4031,"DrugBank_ID":"DB12554","pref_name":"MEBEVERINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"availability_type":-1,"usan_stem":"-verine","usan_stem_definition":"spasmolytic agents (papaverine type)","indication_class":"Relaxant (smooth muscle)","withdrawn_flag":0,"NameAliasMer":"mebeverine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; IL13","mergeTargets":"CHRM1; CHRM4; IL13","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Interleukin-1 family signaling; Interleukin-18 signaling; Interleukin-4 and Interleukin-13 signaling; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-A20119038","pert_iname":"mecamylamine","canonical_smiles":"CNC1(C)C2CCC(C2)C1(C)C","inchi_key":"IMYZQPCYWPFTAG-UHFFFAOYSA-N","target":"CHRNA2","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"4032","chembl_id":"CHEMBL267936","molregno":880,"PubChem_ID":4032,"DrugBank_ID":"DB00657","pref_name":"MECAMYLAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1956,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Antihypertensive","withdrawn_flag":0,"NameAliasMer":"mecamylamine","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRNA2; CHRNA4; CHRNA7; CHRNB2","mergeTargets":"CHRNA2; CHRNA4; CHRNA7; CHRNB2","Ntar":4,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A03932035","pert_iname":"methscopolamine","canonical_smiles":"C[N+]1(C)C2CC(CC1C1OC21)OC(=O)[C@@H](CO)c1ccccc1","inchi_key":"LZCOQTDXKCNBEE-RUTJIGONSA-N","target":"CHRM1; CHRM2; CHRM3","MOA":"Acetylcholine receptor antagonist","NameAliasMer":"methscopolamine","mergeMOA":"Acetylcholine receptor antagonist","mergeTargets":"CHRM1; CHRM2; CHRM3","Ntar":3,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-A32164164","pert_iname":"methyllycaconitine","canonical_smiles":"CCN1CC2(COC(=O)c3ccccc3N4C(=O)CC(C)C4=O)CCC(OC)C5(C6CC7C(OC)C6C(O)(CC7OC)C8(O)C(OC)C52)C18","inchi_key":"XLTANAWLDBYGFU-UHFFFAOYSA-N","target":"CHRNA7","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"494471","NameAliasMer":"methyllycaconitine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRNA7","mergeTargets":"CHRNA7","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A33711280","pert_iname":"metixene","canonical_smiles":"CN1CCCC(CC2c3ccccc3Sc3ccccc23)C1","inchi_key":"MJFJKKXQDNNUJF-UHFFFAOYSA-N","target":"CHRM5","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"4167","chembl_id":"CHEMBL1201342","molregno":675293,"PubChem_ID":4167,"DrugBank_ID":"DB00340","pref_name":"METHIXENE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1964,"availability_type":0,"indication_class":"Relaxant (smooth muscle)","withdrawn_flag":0,"NameAliasMer":"metixene","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5","mergeTargets":"CHRM5; CHRM1; CHRM4","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K85337334","pert_iname":"otilonium","canonical_smiles":"CCCCCCCCOc1ccccc1C(=O)Nc1ccc(cc1)C(=O)OCC[N+](C)(CC)CC","inchi_key":"NQHNLNLJPDMBFN-UHFFFAOYSA-O","target":"CACNA1C","MOA":"Acetylcholine receptor antagonist","NameAliasMer":"otilonium","mergeMOA":"Acetylcholine receptor antagonist","mergeTargets":"CACNA1C","Ntar":1,"isLAD":false,"Target_pathway":"Adrenaline,noradrenaline inhibits insulin secretion; Axon guidance; Cardiac conduction; Developmental Biology; Integration of energy metabolism; Metabolism; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Phase 0 - rapid depolarisation; Phase 2 - plateau phase; Regulation of insulin secretion"}
{"pert_id":"BRD-A65013509","pert_iname":"oxybutynin","canonical_smiles":"CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1","inchi_key":"XIQVNETUBQGFHX-UHFFFAOYSA-N","target":"CHRM1; CHRM2; CHRM3","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"91505","NameAliasMer":"oxybutynin","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4","Ntar":4,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-A89337244","pert_iname":"PD-102807","canonical_smiles":"CCOC(=O)c1c(C)[nH]c2ccc3OC4N(CCc5cc(OC)ccc45)Cc3c12","inchi_key":"VDDUJINYXKGZLV-UHFFFAOYSA-N","target":"CHRM4","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"4995951","chembl_id":"CHEMBL59898","molregno":94171,"PubChem_ID":4995951,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PD-102807","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM4","mergeTargets":"CHRM4","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A97479839","pert_iname":"piperidolate","canonical_smiles":"CCN1CCCC(C1)OC(=O)C(c1ccccc1)c1ccccc1","inchi_key":"KTHVBAZBLKXIHZ-UHFFFAOYSA-N","target":"CHRM1","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"4839","chembl_id":"CHEMBL1623992","molregno":1046943,"PubChem_ID":4839,"DrugBank_ID":"DB13351","pref_name":"PIPERIDOLATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"piperidolate","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1","mergeTargets":"CHRM1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K89375097","pert_iname":"pirenzepine","canonical_smiles":"CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1","inchi_key":"RMHMFHUVIITRHF-UHFFFAOYSA-N","target":"CHRM1","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"185248","NameAliasMer":"pirenzepine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"ADCY10; CHRM1; CHRM4; CHRM5","mergeTargets":"CHRM1; ADCY10; CHRM4; CHRM5","Ntar":4,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hedgehog 'off' state; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR; Signaling by Hedgehog"}
{"pert_id":"BRD-K90885812","pert_iname":"propantheline","canonical_smiles":"CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C","inchi_key":"VVWYOYDLCMFIEM-UHFFFAOYSA-N","target":"CHRM1","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"9279","NameAliasMer":"propantheline","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4","mergeTargets":"CHRM1; CHRM4","Ntar":2,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K58951486","pert_iname":"rocuronium","canonical_smiles":"CC(=O)O[C@@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@@H]3CC[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1","inchi_key":"YXRDKMPIGHSVRX-KKBURWSNSA-N","target":"CHRNA2","MOA":"Acetylcholine receptor antagonist","NameAliasMer":"rocuronium","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRNA2; HTR3A","mergeTargets":"CHRNA2; HTR3A","Ntar":2,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A33973768","pert_iname":"scopolamine","canonical_smiles":"C[N+]1([O-])[C@H]2C[C@@H](C[C@@H]1[C@@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1","inchi_key":"GSYQNAMOFFWAPF-XIWXXBRKSA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"2837667","NameAliasMer":"scopolamine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5; CHRNA4; CHRNB2; RELA; SI","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5; CHRNA4; CHRNB2; RELA; SI","Ntar":9,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine regulates insulin secretion; Activation of NF-kappaB in B cells; Adaptive Immune System; Amine ligand-binding receptors; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cargo recognition for clathrin-mediated endocytosis; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Digestion; Digestion and absorption; Digestion of dietary carbohydrate; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of carbohydrate metabolism; Diseases of metabolism; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Intestinal saccharidase deficiencies; Leishmania infection; Membrane Trafficking; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; Regulation of insulin secretion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Vesicle-mediated transport; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K89923877","pert_iname":"scopolamine","canonical_smiles":"CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1","inchi_key":"STECJAGHUSJQJN-FWXGHANASA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"2837667","NameAliasMer":"scopolamine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5; CHRNA4; CHRNB2; RELA; SI","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5; CHRNA4; CHRNB2; RELA; SI","Ntar":9,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine regulates insulin secretion; Activation of NF-kappaB in B cells; Adaptive Immune System; Amine ligand-binding receptors; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cargo recognition for clathrin-mediated endocytosis; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Digestion; Digestion and absorption; Digestion of dietary carbohydrate; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of carbohydrate metabolism; Diseases of metabolism; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Intestinal saccharidase deficiencies; Leishmania infection; Membrane Trafficking; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; Regulation of insulin secretion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Vesicle-mediated transport; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A62035778","pert_iname":"scopolamine","canonical_smiles":"CN1C2C[C@@H](C[C@H]1[C@H]1OC21)OC(=O)[C@H](CO)c1ccccc1","inchi_key":"STECJAGHUSJQJN-WLQVYHSDSA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"2837667","NameAliasMer":"scopolamine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5; CHRNA4; CHRNB2; RELA; SI","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5; CHRNA4; CHRNB2; RELA; SI","Ntar":9,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine regulates insulin secretion; Activation of NF-kappaB in B cells; Adaptive Immune System; Amine ligand-binding receptors; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cargo recognition for clathrin-mediated endocytosis; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Digestion; Digestion and absorption; Digestion of dietary carbohydrate; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of carbohydrate metabolism; Diseases of metabolism; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Intestinal saccharidase deficiencies; Leishmania infection; Membrane Trafficking; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; Regulation of insulin secretion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Vesicle-mediated transport; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A14566392","pert_iname":"scopolamine","canonical_smiles":"CN1C2CC(CC1C3OC32)OC(=O)C(CO)c4ccccc4","inchi_key":"STECJAGHUSJQJN-UHFFFAOYSA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"2837667","NameAliasMer":"scopolamine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5; CHRNA4; CHRNB2; RELA; SI","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5; CHRNA4; CHRNB2; RELA; SI","Ntar":9,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine regulates insulin secretion; Activation of NF-kappaB in B cells; Adaptive Immune System; Amine ligand-binding receptors; C-type lectin receptors (CLRs); CD209 (DC-SIGN) signaling; CLEC7A (Dectin-1) signaling; CLEC7A/inflammasome pathway; Cargo recognition for clathrin-mediated endocytosis; Cell recruitment (pro-inflammatory response); Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Cytokine Signaling in Immune system; Cytosolic sensors of pathogen-associated DNA; DDX58/IFIH1-mediated induction of interferon-alpha/beta; DEx/H-box helicases activate type I IFN and inflammatory cytokines production; Death Receptor Signalling; Dectin-1 mediated noncanonical NF-kB signaling; Developmental Biology; Digestion; Digestion and absorption; Digestion of dietary carbohydrate; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; Diseases of carbohydrate metabolism; Diseases of metabolism; Downstream TCR signaling; Downstream signaling events of B Cell Receptor (BCR); FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; IkBA variant leads to EDA-ID; Immune System; Infectious disease; Inflammasomes; Innate Immune System; Integration of energy metabolism; Interleukin-1 family signaling; Interleukin-1 processing; Interleukin-1 signaling; Intestinal saccharidase deficiencies; Leishmania infection; Membrane Trafficking; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NF-kB is activated and signals survival; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; PKMTs methylate histone lysines; Post-translational protein modification; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Purinergic signaling in leishmaniasis infection; RIP-mediated NFkB activation via ZBP1; RNA Polymerase II Transcription; Regulated proteolysis of p75NTR; Regulation of insulin secretion; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of immune response proteins; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by the B Cell Receptor (BCR); TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated NF-kB activation; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; The NLRP3 inflammasome; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional Regulation by VENTX; Transcriptional regulation of white adipocyte differentiation; Transmission across Chemical Synapses; Vesicle-mediated transport; ZBP1(DAI) mediated induction of type I IFNs; p75 NTR receptor-mediated signalling; p75NTR signals via NF-kB"}
{"pert_id":"BRD-A54596827","pert_iname":"solifenacin","canonical_smiles":"O=C(O[C@H]1CN2CCC1CC2)C1NCc2ccccc2[C@@H]1c1ccccc1","inchi_key":"IGCKSKSSHBPKHO-LGTSYYJHSA-N","target":"CHRM1; CHRM2; CHRM3","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"154059","chembl_id":"CHEMBL1734","molregno":561914,"PubChem_ID":154059,"DrugBank_ID":"DB01591","pref_name":"SOLIFENACIN","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2004,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2001,"availability_type":1,"usan_stem":"-fenacin","usan_stem_definition":"muscarinic receptor antagonists","withdrawn_flag":0,"NameAliasMer":"solifenacin","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-K24723746","pert_iname":"solifenacin-succinate","canonical_smiles":"O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1","inchi_key":"FBOUYBDGKBSUES-VXKWHMMOSA-N","target":"CHRM1; CHRM2; CHRM3","MOA":"Acetylcholine receptor antagonist","NameAliasMer":"solifenacin-succinate","mergeMOA":"Acetylcholine receptor antagonist","mergeTargets":"CHRM1; CHRM2; CHRM3","Ntar":3,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-A09094913","pert_iname":"strychnine","canonical_smiles":"O=C1CC2OCC=C3CN4CC[C@@]56C4C[C@@H]3[C@@H]2C5N1c1ccccc61","inchi_key":"QMGVPVSNSZLJIA-OFYMUHMXSA-N","target":"GLRA1","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"441071","chembl_id":"CHEMBL227934","molregno":377156,"PubChem_ID":441071,"pref_name":"STRYCHNINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"strychnine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5; CHRNA10; CHRNA9; GLRA1; GLRA2; GLRA3; GLRB","mergeTargets":"GLRA1; CHRM1; CHRM4; CHRM5; CHRNA10; CHRNA9; GLRA2; GLRA3; GLRB","Ntar":9,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine inhibits contraction of outer hair cells; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Muscarinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by outer hair cells of the cochlea; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K06147391","pert_iname":"telenzepine","canonical_smiles":"CN1CCN(CC(=O)N2c3c(C)scc3C(=O)Nc3ccccc23)CC1","inchi_key":"VSWPGAIWKHPTKX-UHFFFAOYSA-N","target":"CHRM1","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"5387","chembl_id":"CHEMBL253978","molregno":421305,"PubChem_ID":5387,"pref_name":"TELENZEPINE","max_phase":1,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-pine","usan_stem_definition":"tricyclic compounds","withdrawn_flag":0,"NameAliasMer":"telenzepine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM1","mergeTargets":"CHRM1","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K62782754","pert_iname":"tiotropium","canonical_smiles":"C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)C(O)(c1cccs1)c1cccs1","inchi_key":"LERNTVKEWCAPOY-DZZGSBJMSA-N","target":"CHRM3","MOA":"Acetylcholine receptor antagonist","NameAliasMer":"tiotropium","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM4; CHRM5","mergeTargets":"CHRM3; CHRM4; CHRM5","Ntar":3,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K54316499","pert_iname":"tolterodine","canonical_smiles":"CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C","inchi_key":"OOGJQPCLVADCPB-HXUWFJFHSA-N","target":"CHRM1; CHRM2; CHRM3; CHRM4","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"9847786","chembl_id":"CHEMBL1722209","molregno":1102940,"PubChem_ID":9847786,"pref_name":"TOLTERODINE TARTRATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1998,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"withdrawn_flag":0,"mechanism_of_action":"Muscarinic acetylcholine receptor M2 antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Indicated for overactive bladder, M2 likely responsible","NameAliasMer":"tolterodine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist; Muscarinic acetylcholine receptor M2 antagonist","t_gn_sym":"CHRM1; CHRM4; CHRM5","mergeTargets":"CHRM1; CHRM2; CHRM3; CHRM4; CHRM5","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Membrane Trafficking; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-A48180038","pert_iname":"trihexyphenidyl","canonical_smiles":"OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1","inchi_key":"HWHLPVGTWGOCJO-UHFFFAOYSA-N","target":"CHRM1","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"66007","NameAliasMer":"trihexyphenidyl","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM4; CHRM5","mergeTargets":"CHRM1; CHRM4; CHRM5","Ntar":3,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A79672927","pert_iname":"tropicamide","canonical_smiles":"CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1","inchi_key":"BGDKAVGWHJFAGW-UHFFFAOYSA-N","target":"CHRM3; CHRM4","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"5593","chembl_id":"CHEMBL1200604","molregno":674555,"PubChem_ID":5593,"DrugBank_ID":"DB00809","pref_name":"TROPICAMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1960,"oral":0,"parenteral":0,"topical":1,"natural_product":0,"inorganic_flag":0,"usan_year":1962,"availability_type":1,"usan_stem":"trop-","usan_stem_definition":"atropine derivatives","indication_class":"Anticholinergic","withdrawn_flag":0,"mechanism_of_action":"Muscarinic acetylcholine receptor M3 antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Indicated for mydriasis, M3 likely involved (main form in iris)","NameAliasMer":"tropicamide","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist; Muscarinic acetylcholine receptor M3 antagonist","t_gn_sym":"CHRM1; CHRM4","mergeTargets":"CHRM3; CHRM4; CHRM1","Ntar":3,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K02607075","pert_iname":"tubocurarine","canonical_smiles":"COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7cccc(Oc(c1O)c32)c7)N(C)CCc6cc5OC)c4","inchi_key":"MZTXBESCVZFFQE-XLTVJXRZSA-O","target":"CHRNA2; HTR3A","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"6713947","chembl_id":"CHEMBL1740397","molregno":1119448,"PubChem_ID":6713947,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tubocurarine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"ACHE; CHRNA2; CHRNA7; HTR3A; HTR3B; KCNN1; KCNN2; KCNN3; ZACN","mergeTargets":"CHRNA2; HTR3A; ACHE; CHRNA7; HTR3B; KCNN1; KCNN2; KCNN3; ZACN","Ntar":9,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine inhibits contraction of outer hair cells; Ca2+ activated K+ channels; Glycerophospholipid biosynthesis; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Peptide hormone metabolism; Phospholipid metabolism; Postsynaptic nicotinic acetylcholine receptors; Potassium Channels; Presynaptic nicotinic acetylcholine receptors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by outer hair cells of the cochlea; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K99621550","pert_iname":"tubocurarine","canonical_smiles":"COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5c(O)c(OC)cc6CC[N+](C)(C)[C@H](Cc7ccc(O)c(Oc1cc23)c7)c56)cc4","inchi_key":"JFJZZMVDLULRGK-URLMMPGGSA-O","target":"CHRNA2; HTR3A","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"6713947","chembl_id":"CHEMBL1740397","molregno":1119448,"PubChem_ID":6713947,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"tubocurarine","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"ACHE; CHRNA2; CHRNA7; HTR3A; HTR3B; KCNN1; KCNN2; KCNN3; ZACN","mergeTargets":"CHRNA2; HTR3A; ACHE; CHRNA7; HTR3B; KCNN1; KCNN2; KCNN3; ZACN","Ntar":9,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Acetylcholine inhibits contraction of outer hair cells; Ca2+ activated K+ channels; Glycerophospholipid biosynthesis; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Metabolism; Metabolism of lipids; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Peptide hormone metabolism; Phospholipid metabolism; Postsynaptic nicotinic acetylcholine receptors; Potassium Channels; Presynaptic nicotinic acetylcholine receptors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by outer hair cells of the cochlea; Synthesis of PC; Synthesis, secretion, and deacylation of Ghrelin; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K46692793","pert_iname":"umeclidinium","canonical_smiles":"OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2","inchi_key":"FVTWTVQXNAJTQP-UHFFFAOYSA-N","target":"CHRM1; CHRM3","MOA":"Acetylcholine receptor antagonist","NameAliasMer":"umeclidinium","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"CHRM4; CHRM5","mergeTargets":"CHRM1; CHRM3; CHRM4; CHRM5","Ntar":4,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Integration of energy metabolism; Metabolism; Muscarinic acetylcholine receptors; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K61341215","pert_iname":"vecuronium","canonical_smiles":"CC(=O)O[C@H]1[C@H](C[C@@H]2[C@H]3CC[C@@H]4C[C@H](OC(C)=O)[C@H](C[C@@]4(C)[C@@H]3CC[C@@]12C)N1CCCCC1)[N+]1(C)CCCCC1","inchi_key":"BGSZAXLLHYERSY-NGQATJDKSA-N","target":"CHRNA2","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"39764","chembl_id":"CHEMBL1200629","molregno":674580,"PubChem_ID":39764,"pref_name":"VECURONIUM BROMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1984,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1984,"availability_type":1,"usan_stem":"-onium","usan_stem_definition":"quaternary ammonium derivatives: neuromuscular blocking agents","indication_class":"Neuromuscular Blocking Agent","withdrawn_flag":0,"mechanism_of_action":"Muscle-type nicotinic acetylcholine receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"vecuronium","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist; Muscle-type nicotinic acetylcholine receptor antagonist","t_gn_sym":"CHRNA2","mergeTargets":"CHRNA2","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K20168442","pert_iname":"vecuronium","canonical_smiles":"CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N5CCCCC5)[N+]6(C)CCCCC6","inchi_key":"BGSZAXLLHYERSY-XQIGCQGXSA-N","target":"CHRNA2","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"39764","chembl_id":"CHEMBL1200629","molregno":674580,"PubChem_ID":39764,"pref_name":"VECURONIUM BROMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1984,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1984,"availability_type":1,"usan_stem":"-onium","usan_stem_definition":"quaternary ammonium derivatives: neuromuscular blocking agents","indication_class":"Neuromuscular Blocking Agent","withdrawn_flag":0,"mechanism_of_action":"Muscle-type nicotinic acetylcholine receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"vecuronium","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist; Muscle-type nicotinic acetylcholine receptor antagonist","t_gn_sym":"CHRNA2","mergeTargets":"CHRNA2","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K31374463","pert_iname":"vecuronium","canonical_smiles":"CC(=O)O[C@H]1[C@H](C[C@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@@H]3CC[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1","inchi_key":"BGSZAXLLHYERSY-OLDKZTQHSA-N","target":"CHRNA2","MOA":"Acetylcholine receptor antagonist","is_touchstone":0,"pubchem_cid":"39764","chembl_id":"CHEMBL1200629","molregno":674580,"PubChem_ID":39764,"pref_name":"VECURONIUM BROMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1984,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1984,"availability_type":1,"usan_stem":"-onium","usan_stem_definition":"quaternary ammonium derivatives: neuromuscular blocking agents","indication_class":"Neuromuscular Blocking Agent","withdrawn_flag":0,"mechanism_of_action":"Muscle-type nicotinic acetylcholine receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"vecuronium","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist; Muscle-type nicotinic acetylcholine receptor antagonist","t_gn_sym":"CHRNA2","mergeTargets":"CHRNA2","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Presynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K80451230","pert_iname":"zamifenacin","canonical_smiles":"C(Cc1ccc2OCOc2c1)N1CCC[C@H](C1)OC(c1ccccc1)c1ccccc1","inchi_key":"BDNFQGRSKSQXRI-XMMPIXPASA-N","target":"CHRM3","MOA":"Acetylcholine receptor antagonist","is_touchstone":1,"pubchem_cid":"3086618","chembl_id":"CHEMBL27507","molregno":35958,"PubChem_ID":3086618,"pref_name":"ZAMIFENACIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_stem":"-fenacin","usan_stem_definition":"muscarinic receptor antagonists","withdrawn_flag":0,"NameAliasMer":"zamifenacin","MOAclue":"Acetylcholine receptor antagonist","mergeMOA":"Acetylcholine receptor antagonist","t_gn_sym":"TNF","mergeTargets":"CHRM3; TNF","Ntar":2,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Death Receptor Signalling; Developmental Biology; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Integration of energy metabolism; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Muscarinic acetylcholine receptors; Regulation of TNFR1 signaling; Regulation of insulin secretion; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K61463582","pert_iname":"BRD-K61463582","canonical_smiles":"Cc1ccc2cc3c(ccc4ccccc43)c5CCc1c52","inchi_key":"PPQNQXQZIWHJRB-UHFFFAOYSA-N","target":"AHR","MOA":"Aryl hydrocarbon receptor agonist","is_touchstone":0,"pubchem_cid":"1674","chembl_id":"CHEMBL40583","molregno":59650,"PubChem_ID":1674,"pref_name":"3-METHYLCHOLANTHRENE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K61463582","mergeMOA":"Aryl hydrocarbon receptor agonist","mergeTargets":"AHR","Ntar":1,"isLAD":false,"Target_pathway":"Aryl hydrocarbon receptor signalling; Biological oxidations; Cytochrome P450 - arranged by substrate type; Endogenous sterols; Metabolism; Metabolism of lipids; PPARA activates gene expression; Phase I - Functionalization of compounds; Regulation of lipid metabolism by PPARalpha; Xenobiotics"}
{"pert_id":"BRD-K59456551","pert_iname":"methotrexate","canonical_smiles":"CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O","inchi_key":"FBOZXECLQNJBKD-ZDUSSCGKSA-N","target":"DHFR","MOA":"Dihydrofolate reductase inhibitor","is_touchstone":0,"pubchem_cid":"4112","chembl_id":"CHEMBL426","molregno":1413,"PubChem_ID":4112,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"methotrexate","MOAclue":"Dihydrofolate reductase inhibitor","mergeMOA":"Dihydrofolate reductase inhibitor","t_gn_sym":"ABCB1; ABCC2; ABCC3; ABCC4; ABCG2; AOX1; CRP; DHFR; FOLR1; FOLR2; FPGS; GGH; PDF; SLC19A1; SLC22A6; TYMS","mergeTargets":"DHFR; ABCB1; ABCC2; ABCC3; ABCC4; ABCG2; AOX1; CRP; FOLR1; FOLR2; FPGS; GGH; PDF; SLC19A1; SLC22A6; TYMS","Ntar":16,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Asparagine N-linked glycosylation; Bile acid and bile salt metabolism; COPI-mediated anterograde transport; COPII-mediated vesicle transport; Cargo concentration in the ER; Cell Cycle; Cell Cycle, Mitotic; Classical antibody-mediated complement activation; Complement cascade; Creation of C4 and C2 activators; Defective ABCC2 causes DJS; Disease; Disorders of transmembrane transporters; ER to Golgi Anterograde Transport; G1/S Transition; G1/S-Specific Transcription; Heme biosynthesis; Heme degradation; Hemostasis; Immune System; Initial triggering of complement; Innate Immune System; Interconversion of nucleotide di- and triphosphates; Iron uptake and transport; Membrane Trafficking; Metabolism; Metabolism of cofactors; Metabolism of folate and pterines; Metabolism of lipids; Metabolism of nucleotides; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; Neutrophil degranulation; Organic anion transport; Organic cation/anion/zwitterion transport; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational modification: synthesis of GPI-anchored proteins; Post-translational protein modification; Recycling of bile acids and salts; Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Transport to the Golgi and subsequent modification; Vesicle-mediated transport; Vitamins B6 activation to pyridoxal phosphate"}
{"pert_id":"BRD-A74914197","pert_iname":"pralatrexate","canonical_smiles":"Nc1nc(N)c2nc(CC(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1","inchi_key":"OGSBUKJUDHAQEA-WMCAAGNKSA-N","target":"DHFR","MOA":"Dihydrofolate reductase inhibitor","NameAliasMer":"pralatrexate","mergeMOA":"Dihydrofolate reductase inhibitor","t_gn_sym":"DHFR; PDF; TYMS","mergeTargets":"DHFR; PDF; TYMS","Ntar":3,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of cofactors; Metabolism of folate and pterines; Metabolism of nucleotides; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation"}
{"pert_id":"BRD-K01950558","pert_iname":"succinylsulfathiazole","canonical_smiles":"OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1","inchi_key":"SKVLYVHULOWXTD-UHFFFAOYSA-N","target":"DHFR","MOA":"Dihydrofolate reductase inhibitor","is_touchstone":0,"pubchem_cid":"5315","chembl_id":"CHEMBL1484857","molregno":908741,"PubChem_ID":5315,"DrugBank_ID":"DB13580","pref_name":"SUCCINYLSULFATHIAZOLE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"succinylsulfathiazole","mergeMOA":"Dihydrofolate reductase inhibitor","mergeTargets":"DHFR","Ntar":1,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Metabolism; Metabolism of cofactors; Metabolism of folate and pterines; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation"}
{"pert_id":"BRD-K00911143","pert_iname":"brexpiprazole","canonical_smiles":"O=c1ccc2ccc(OCCCCN3CCN(CC3)c3cccc4sccc34)cc2[nH]1","inchi_key":"ZKIAIYBUSXZPLP-UHFFFAOYSA-N","target":"DRD2; HTR1A; HTR2A","MOA":"Dopamine receptor partial agonist","NameAliasMer":"brexpiprazole","mergeMOA":"Dopamine receptor partial agonist","t_gn_sym":"ADRA1B; ADRA2C","mergeTargets":"DRD2; HTR1A; HTR2A; ADRA1B; ADRA2C","Ntar":5,"isLAD":false,"Target_pathway":"Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Integration of energy metabolism; Metabolism; Metabolism of proteins; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Regulation of insulin secretion; Serotonin receptors; Signal Transduction; Signaling by GPCR; Surfactant metabolism"}
{"pert_id":"BRD-K12401458","pert_iname":"BRD-K12401458","canonical_smiles":"COCCN=C1/SC(=C/c2cc(C)n(c2C)-c2ccc(F)cc2F)C(=O)N1C","inchi_key":"BKQZKTRCUAWRHT-ZGNGNRKCSA-N","target":"S1PR4","MOA":"Lysophospholipid receptor agonist","is_touchstone":0,"pubchem_cid":"49835928","NameAliasMer":"BRD-K12401458","mergeMOA":"Lysophospholipid receptor agonist","mergeTargets":"S1PR4","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Lysosphingolipid and LPA receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K14048378","pert_iname":"BRD-K14048378","canonical_smiles":"CCCc1cc(no1)C(=O)N(C2CCCCC2)C3CCCCC3","inchi_key":"XTUSMJNHGPASSE-UHFFFAOYSA-N","target":"S1PR3","MOA":"Lysophospholipid receptor agonist","is_touchstone":0,"pubchem_cid":"5309153","chembl_id":"CHEMBL1455786","molregno":879670,"PubChem_ID":5309153,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K14048378","mergeMOA":"Lysophospholipid receptor agonist","mergeTargets":"S1PR3","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); ESR-mediated signaling; Extra-nuclear estrogen signaling; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Lysosphingolipid and LPA receptors; Signal Transduction; Signaling by GPCR; Signaling by Nuclear Receptors"}
{"pert_id":"BRD-K14236372","pert_iname":"BRD-K14236372","canonical_smiles":"Clc1ccc(OCCOc2ccc(Br)nc2Br)c(Cl)c1","inchi_key":"KMGUBUXDNOMSRM-UHFFFAOYSA-N","target":"S1PR3","MOA":"Lysophospholipid receptor agonist","is_touchstone":0,"pubchem_cid":"44620892","chembl_id":"CHEMBL1732549","molregno":1113280,"PubChem_ID":44620892,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K14236372","mergeMOA":"Lysophospholipid receptor agonist","mergeTargets":"S1PR3","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); ESR-mediated signaling; Extra-nuclear estrogen signaling; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Lysosphingolipid and LPA receptors; Signal Transduction; Signaling by GPCR; Signaling by Nuclear Receptors"}
{"pert_id":"BRD-K16618170","pert_iname":"BRD-K16618170","canonical_smiles":"Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Br)n1","inchi_key":"AGOUWTBVEAKQIJ-UHFFFAOYSA-N","target":"S1PR3","MOA":"Lysophospholipid receptor agonist","is_touchstone":0,"pubchem_cid":"44620895","chembl_id":"CHEMBL1722064","molregno":1102795,"PubChem_ID":44620895,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K16618170","mergeMOA":"Lysophospholipid receptor agonist","mergeTargets":"S1PR3","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); ESR-mediated signaling; Extra-nuclear estrogen signaling; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Lysosphingolipid and LPA receptors; Signal Transduction; Signaling by GPCR; Signaling by Nuclear Receptors"}
{"pert_id":"BRD-K15601958","pert_iname":"SEW-2871","canonical_smiles":"FC(F)(F)c1sc(cc1-c1ccccc1)-c1nc(no1)-c1cccc(c1)C(F)(F)F","inchi_key":"OYMNPJXKQVTQTR-UHFFFAOYSA-N","target":"S1PR1","MOA":"Lysophospholipid receptor agonist","is_touchstone":1,"pubchem_cid":"4077460","chembl_id":"CHEMBL224720","molregno":374115,"PubChem_ID":4077460,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SEW-2871","MOAclue":"Lysophospholipid receptor agonist","mergeMOA":"Lysophospholipid receptor agonist","t_gn_sym":"S1PR1","mergeTargets":"S1PR1","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Disease; GPCR ligand binding; Immune System; Infectious disease; Interleukin-4 and Interleukin-13 signaling; Lysosphingolipid and LPA receptors; Potential therapeutics for SARS; SARS-CoV Infections; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-K08316444","pert_iname":"rotenone","canonical_smiles":"COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C","inchi_key":"JUVIOZPCNVVQFO-HBGVWJBISA-N","target":"ND1","MOA":"Mitochondrial complex I inhibitor","is_touchstone":0,"pubchem_cid":"6758","chembl_id":"CHEMBL429023","molregno":2812,"PubChem_ID":6758,"DrugBank_ID":"DB11457","pref_name":"ROTENONE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"rotenone","mergeMOA":"Mitochondrial complex I inhibitor","t_gn_sym":"CYBA; MT-ND1","mergeTargets":"ND1; CYBA; MT-ND1","Ntar":3,"isLAD":true,"Target_pathway":"Adaptive Immune System; Antigen processing-Cross presentation; CDC42 GTPase cycle; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class I MHC mediated antigen processing & presentation; Complex I biogenesis; Cross-presentation of particulate exogenous antigens (phagosomes); Detoxification of Reactive Oxygen Species; Disease; Immune System; Infectious disease; Innate Immune System; Killing mechanisms; Leishmania infection; Metabolism; Metabolism of RNA; Neutrophil degranulation; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate NADPH Oxidases; ROS and RNS production in phagocytes; Respiratory electron transport; Respiratory electron transport, ATP synthesis by chemiosmotic coupling, and heat production by uncoupling proteins.; Signal Transduction; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by VEGF; The citric acid (TCA) cycle and respiratory electron transport; VEGFA-VEGFR2 Pathway; WNT5:FZD7-mediated leishmania damping; rRNA processing; rRNA processing in the mitochondrion; tRNA processing; tRNA processing in the mitochondrion"}
{"pert_id":"BRD-K85013741","pert_iname":"auraptene","canonical_smiles":"CC(=CCC/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C","inchi_key":"RSDDHGSKLOSQFK-RVDMUPIBSA-N","target":"MAOB","MOA":"Nitric oxide production inhibitor","is_touchstone":1,"pubchem_cid":"1550607","chembl_id":"CHEMBL307341","molregno":114839,"PubChem_ID":1550607,"pref_name":"AURAPTENE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"auraptene","MOAclue":"Nitric oxide production inhibitor","mergeMOA":"Nitric oxide production inhibitor","t_gn_sym":"MAOB","mergeTargets":"MAOB","Ntar":1,"isLAD":true,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Metabolism; Phase I - Functionalization of compounds"}
{"pert_id":"BRD-K02265150","pert_iname":"amoxapine","canonical_smiles":"Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1","inchi_key":"QWGDMFLQWFTERH-UHFFFAOYSA-N","target":"DRD1; DRD2; DRD3; DRD4; HTR2A; HTR6; SLC6A2; SLC6A4","MOA":"Norepinephrine reputake inhibitor","is_touchstone":1,"pubchem_cid":"2170","chembl_id":"CHEMBL1113","molregno":155045,"PubChem_ID":2170,"DrugBank_ID":"DB00543","pref_name":"AMOXAPINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1980,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1971,"availability_type":1,"usan_stem":"-pine","usan_stem_definition":"tricyclic compounds","indication_class":"Antidepressant","withdrawn_flag":0,"mechanism_of_action":"Dopamine receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"amoxapine","MOAclue":"Norepinephrine reuptake inhibitor","mergeMOA":"Norepinephrine reputake inhibitor; Norepinephrine reuptake inhibitor; Dopamine receptor antagonist","t_gn_sym":"ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; DRD1; DRD3; DRD4; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; HRH1; HRH4; HTR1B; HTR2B; HTR3A; HTR6; HTR7; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"DRD1; DRD2; DRD3; DRD4; HTR2A; HTR6; SLC6A2; SLC6A4; ADRA1A; ADRA1B; ADRA1D; ADRA2B; ADRA2C; CHRM1; CHRM4; CHRM5; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; HRH1; HRH4; HTR1B; HTR2B; HTR3A; HTR7; SLC6A3","Ntar":38,"isLAD":true,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Adrenaline signalling through Alpha-2 adrenergic receptor; Adrenaline,noradrenaline inhibits insulin secretion; Adrenoceptors; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Dopamine receptors; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Hemostasis; Histamine receptors; Infectious disease; Integration of energy metabolism; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; RHOBTB3 ATPase cycle; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Surfactant metabolism; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A95696066","pert_iname":"nisoxetine","canonical_smiles":"CNCCC(Oc1ccccc1OC)c1ccccc1","inchi_key":"ITJNARMNRKSWTA-UHFFFAOYSA-N","target":"SLC6A2","MOA":"Norepinephrine reuptake inhibitor","is_touchstone":1,"pubchem_cid":"134453","NameAliasMer":"nisoxetine","MOAclue":"Norepinephrine reuptake inhibitor","mergeMOA":"Norepinephrine reuptake inhibitor","t_gn_sym":"SLC6A2; SLC6A3; SLC6A4","mergeTargets":"SLC6A2; SLC6A3; SLC6A4","Ntar":3,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A96292436","pert_iname":"eflornithine","canonical_smiles":"NCCCC(N)(C(F)F)C(O)=O","inchi_key":"VLCYCQAOQCDTCN-UHFFFAOYSA-N","target":"ODC1","MOA":"Ornithine decarboxylase inhibitor","NameAliasMer":"eflornithine","mergeMOA":"Ornithine decarboxylase inhibitor","t_gn_sym":"ODC1","mergeTargets":"ODC1","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of amino acids and derivatives; Metabolism of polyamines; Regulation of ornithine decarboxylase (ODC)"}
{"pert_id":"BRD-K25875056","pert_iname":"SC-9","canonical_smiles":"Clc1cccc2c(cccc12)S(=O)(=O)NCCCCCCc1ccccc1","inchi_key":"YUXMTDYHFPRPLG-UHFFFAOYSA-N","target":"PRKCA","MOA":"Protein tyrosine kinase activator","is_touchstone":1,"pubchem_cid":"124172","chembl_id":"CHEMBL1552551","molregno":976435,"PubChem_ID":124172,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"SC-9","MOAclue":"Protein tyrosine kinase activator","mergeMOA":"Protein tyrosine kinase activator","mergeTargets":"PRKCA","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine regulates insulin secretion; Axon guidance; Beta-catenin independent WNT signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; Calmodulin induced events; Cell Cycle; Cell Cycle, Mitotic; DAG and IP3 signaling; Depolymerisation of the Nuclear Lamina; Developmental Biology; Disinhibition of SNARE formation; EGFR Transactivation by Gastrin; Extracellular matrix organization; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (z) signalling events; G-protein mediated events; GPCR downstream signalling; Gastrin-CREB signalling pathway via PKC and MAPK; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Hemostasis; HuR (ELAVL1) binds and stabilizes mRNA; Inactivation, recovery and regulation of the phototransduction cascade; Integration of energy metabolism; Intracellular signaling by second messengers; M Phase; Metabolism; Metabolism of RNA; Mitotic Prophase; Nervous system development; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Non-integrin membrane-ECM interactions; Nuclear Envelope Breakdown; Opioid Signalling; PCP/CE pathway; PLC beta mediated events; Platelet activation, signaling and aggregation; RET signaling; RHO GTPase Effectors; RHO GTPases Activate NADPH Oxidases; ROBO receptors bind AKAP5; Regulation of KIT signaling; Regulation of insulin secretion; Regulation of mRNA stability by proteins that bind AU-rich elements; Response to elevated platelet cytosolic Ca2+; SHC1 events in ERBB2 signaling; Sensory Perception; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by VEGF; Signaling by WNT; Syndecan interactions; The phototransduction cascade; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; Visual phototransduction; WNT5A-dependent internalization of FZD4"}
{"pert_id":"BRD-K36737713","pert_iname":"AG-957","canonical_smiles":"COC(=O)c1ccc(NCc2cc(O)ccc2O)cc1","inchi_key":"QSFREBZMBNRGOK-UHFFFAOYSA-N","target":"EGFR; ABL1","MOA":"Protein tyrosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"2064","chembl_id":"CHEMBL1721939","molregno":1102670,"PubChem_ID":2064,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"AG-957","MOAclue":"Protein tyrosine kinase inhibitor","mergeMOA":"Protein tyrosine kinase inhibitor","t_gn_sym":"ABL1; EGFR","mergeTargets":"EGFR; ABL1","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Cell Cycle; Cell Cycle, Mitotic; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Cyclin D associated events in G1; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FCGR3A-mediated phagocytosis; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G alpha (q) signalling events; G1 Phase; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Innate Immune System; Intracellular signaling by second messengers; L1CAM interactions; Leishmania infection; Leishmania phagocytosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; Mitotic G1 phase and G1/S transition; Myogenesis; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; Parasite infection; RAF/MAP kinase cascade; RHO GTPase Effectors; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of actin dynamics for phagocytic cup formation; Role of ABL in ROBO-SLIT signaling; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by ROBO receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K38477985","pert_iname":"malonoben","canonical_smiles":"CC(C)(C)c1cc(C=C(C#N)[N+]#[C-])cc(c1O)C(C)(C)C","inchi_key":"MKUVGSJPVXTADZ-UHFFFAOYSA-N","target":"EGFR","MOA":"Protein tyrosine kinase inhibitor","is_touchstone":1,"pubchem_cid":"16759147","chembl_id":"CHEMBL1559578","molregno":983462,"PubChem_ID":16759147,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"malonoben","MOAclue":"Protein tyrosine kinase inhibitor","mergeMOA":"Protein tyrosine kinase inhibitor","t_gn_sym":"EGFR","mergeTargets":"EGFR","Ntar":1,"isLAD":true,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K61106942","pert_iname":"BRD-K61106942","canonical_smiles":"Clc1cccc(NS(=O)(=O)c2ccc3NC(=O)CCc3c2)c1","inchi_key":"KQHKZXBKJWOHHU-UHFFFAOYSA-N","target":"PKM","MOA":"Pyruvate kinase isozyme activator","is_touchstone":0,"pubchem_cid":"56643199","chembl_id":"CHEMBL3208574","molregno":1697865,"PubChem_ID":56643199,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K61106942","mergeMOA":"Pyruvate kinase isozyme activator","mergeTargets":"PKM","Ntar":1,"isLAD":false,"Target_pathway":"Glucose metabolism; Glycolysis; Immune System; Innate Immune System; Metabolism; Metabolism of carbohydrates; Neutrophil degranulation"}
{"pert_id":"BRD-K77690805","pert_iname":"BRD-K77690805","canonical_smiles":"Cc1ccc(NS(=O)(=O)c2ccc3NC(=O)CCc3c2)cc1C","inchi_key":"SNFROMRRGGKYTF-UHFFFAOYSA-N","target":"PKM","MOA":"Pyruvate kinase isozyme activator","is_touchstone":0,"pubchem_cid":"56643198","chembl_id":"CHEMBL3561272","molregno":1943023,"PubChem_ID":56643198,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K77690805","mergeMOA":"Pyruvate kinase isozyme activator","mergeTargets":"PKM","Ntar":1,"isLAD":false,"Target_pathway":"Glucose metabolism; Glycolysis; Immune System; Innate Immune System; Metabolism; Metabolism of carbohydrates; Neutrophil degranulation"}
{"pert_id":"BRD-K09711437","pert_iname":"varespladib","canonical_smiles":"CCc1c(C(=O)C(N)=O)c2c(OCC(O)=O)cccc2n1Cc1ccccc1","inchi_key":"BHLXTPHDSZUFHR-UHFFFAOYSA-N","target":"PLA2G2A","MOA":"Secretory phospholipase inhibitor","NameAliasMer":"varespladib","mergeMOA":"Secretory phospholipase inhibitor","t_gn_sym":"PLA2G10; PLA2G1B; PLA2G2A; PLA2G2D; PLA2G2E","mergeTargets":"PLA2G2A; PLA2G10; PLA2G1B; PLA2G2D; PLA2G2E","Ntar":5,"isLAD":false,"Target_pathway":"Acyl chain remodelling of PC; Acyl chain remodelling of PE; Acyl chain remodelling of PG; Acyl chain remodelling of PI; Acyl chain remodelling of PS; Antimicrobial peptides; Glycerophospholipid biosynthesis; Immune System; Innate Immune System; Metabolism; Metabolism of lipids; Phospholipid metabolism; Synthesis of PA"}
{"pert_id":"BRD-K04853698","pert_iname":"LDN-193189","canonical_smiles":"C1CN(CCN1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12","inchi_key":"CDOVNWNANFFLFJ-UHFFFAOYSA-N","target":"BMPR1A; ACVR1","MOA":"Serine/threonine kinase inhibitor","is_touchstone":1,"pubchem_cid":"25195294","chembl_id":"CHEMBL513147","molregno":488756,"PubChem_ID":25195294,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"LDN-193189","MOAclue":"Serine/threonine kinase inhibitor","mergeMOA":"Serine/threonine kinase inhibitor","t_gn_sym":"ACVR1; BMPR1A","mergeTargets":"BMPR1A; ACVR1","Ntar":2,"isLAD":false,"Target_pathway":"Signal Transduction; Signaling by BMP; Signaling by TGFB family members"}
{"pert_id":"BRD-K17743697","pert_iname":"KB-R7943","canonical_smiles":"NC(=N)SCCc1ccc(OCc2ccc(cc2)[N+]([O-])=O)cc1","inchi_key":"UMJUNUMSJDTYTM-UHFFFAOYSA-N","target":"SLC8A1","MOA":"Sodium/calcium exchange inhibitor","is_touchstone":1,"pubchem_cid":"4534086","chembl_id":"CHEMBL1433489","molregno":857373,"PubChem_ID":4534086,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KB-R7943","MOAclue":"Sodium/calcium exchange inhibitor","mergeMOA":"Sodium/calcium exchange inhibitor","t_gn_sym":"SLC8A1; TRPC3; TRPC5; TRPC6","mergeTargets":"SLC8A1; TRPC3; TRPC5; TRPC6","Ntar":4,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Effects of PIP2 hydrolysis; Elevation of cytosolic Ca2+ levels; G alpha (q) signalling events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Ion channel transport; Ion homeostasis; MECP2 regulates neuronal receptors and channels; Muscle contraction; Nervous system development; Netrin-1 signaling; Platelet activation, signaling and aggregation; Platelet calcium homeostasis; Platelet homeostasis; RNA Polymerase II Transcription; Reduction of cytosolic Ca++ levels; Role of second messengers in netrin-1 signaling; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Sodium/Calcium exchangers; Stimuli-sensing channels; TRP channels; Transcriptional Regulation by MECP2; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K29656036","pert_iname":"MK-8245","canonical_smiles":"OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br","inchi_key":"UJEAABFSXKCSGI-UHFFFAOYSA-N","target":"SCD","MOA":"Stearoyl-CoA desaturase inhibitor","NameAliasMer":"MK-8245","mergeMOA":"Stearoyl-CoA desaturase inhibitor","t_gn_sym":"SCD5","mergeTargets":"SCD; SCD5","Ntar":2,"isLAD":false,"Target_pathway":"Activation of gene expression by SREBF (SREBP); Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Fatty acid metabolism; Fatty acyl-CoA biosynthesis; Metabolism; Metabolism of lipids; Metabolism of steroids; NR1H2 & NR1H3 regulate gene expression linked to lipogenesis; NR1H2 and NR1H3-mediated signaling; Nervous system development; Regulation of cholesterol biosynthesis by SREBP (SREBF); Signal Transduction; Signaling by Nuclear Receptors"}
{"pert_id":"BRD-K11973162","pert_iname":"tipiracil","canonical_smiles":"Clc1c(CN2CCCC2=N)[nH]c(=O)[nH]c1=O","inchi_key":"QQHMKNYGKVVGCZ-UHFFFAOYSA-N","target":"TYMP","MOA":"Thymidine phosphorylase inhibitor","NameAliasMer":"tipiracil","mergeMOA":"Thymidine phosphorylase inhibitor","t_gn_sym":"TYMP","mergeTargets":"TYMP","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of nucleotides; Nucleobase catabolism; Nucleotide salvage; Pyrimidine catabolism; Pyrimidine salvage"}
{"pert_id":"BRD-K98769987","pert_iname":"flumazenil","canonical_smiles":"CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(F)ccc-21","inchi_key":"OFBIFZUFASYYRE-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","MOA":"Benzodiazepine receptor antagonist","is_touchstone":1,"pubchem_cid":"3373","chembl_id":"CHEMBL407","molregno":635,"PubChem_ID":3373,"DrugBank_ID":"DB01205","pref_name":"FLUMAZENIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1991,"oral":0,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1987,"availability_type":1,"usan_stem":"-azenil","usan_stem_definition":"benzodiazepine receptor (agonists/antagonists)","indication_class":"Antagonist (to benzodiazepine)","withdrawn_flag":0,"mechanism_of_action":"GABA-A receptor; anion channel allosteric antagonist","action_type":"ALLOSTERIC ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Antagonist at benzodiazepine site to treat overdose","NameAliasMer":"flumazenil","MOAclue":"Benzodiazepine receptor antagonist","mergeMOA":"Benzodiazepine receptor antagonist; GABA-A receptor; anion channel allosteric antagonist","t_gn_sym":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","Ntar":16,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A41451487","pert_iname":"PK-11195","canonical_smiles":"CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl","inchi_key":"RAVIZVQZGXBOQO-UHFFFAOYSA-N","target":"TSPO","MOA":"Benzodiazepine receptor antagonist","is_touchstone":1,"pubchem_cid":"1345","chembl_id":"CHEMBL481537","molregno":524371,"PubChem_ID":1345,"pref_name":"PK-11195","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PK-11195","MOAclue":"Benzodiazepine receptor antagonist","mergeMOA":"Benzodiazepine receptor antagonist","t_gn_sym":"NR1I2; NR1I3; TSPO","mergeTargets":"TSPO; NR1I2; NR1I3","Ntar":3,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; Post-translational protein modification; Pregnenolone biosynthesis; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-K68392338","pert_iname":"ZK-93426","canonical_smiles":"CCOC(=O)c1ncc2[nH]c3cccc(OC(C)C)c3c2c1C","inchi_key":"VMDUABMKBUKKPG-UHFFFAOYSA-N","target":"GABRA1","MOA":"Benzodiazepine receptor antagonist","is_touchstone":1,"pubchem_cid":"115210","chembl_id":"CHEMBL1271047","molregno":710295,"PubChem_ID":115210,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ZK-93426","MOAclue":"Benzodiazepine receptor antagonist","mergeMOA":"Benzodiazepine receptor antagonist","t_gn_sym":"GABRA2; GABRA3; GABRA5","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA5","Ntar":4,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K59831625","pert_iname":"LDN-212854","canonical_smiles":"C1CN(CCN1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cccc2ncccc12","inchi_key":"BBDGBGOVJPEFBT-UHFFFAOYSA-N","target":"ABL1; RIPK2; ACVR1","MOA":"Bone morphogenic protein inhibitor","NameAliasMer":"LDN-212854","mergeMOA":"Bone morphogenic protein inhibitor","mergeTargets":"ABL1; RIPK2; ACVR1","Ntar":3,"isLAD":false,"Target_pathway":"Adaptive Immune System; Axon guidance; Cell Cycle; Cell Cycle, Mitotic; Cyclin D associated events in G1; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Death Receptor Signalling; Deubiquitination; Developmental Biology; Disease; Downstream TCR signaling; FCGR3A-mediated phagocytosis; Factors involved in megakaryocyte development and platelet production; Fcgamma receptor (FCGR) dependent phagocytosis; G1 Phase; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Immune System; Infectious disease; Innate Immune System; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; Leishmania infection; Leishmania phagocytosis; MAP kinase activation; Metabolism of proteins; Mitotic G1 phase and G1/S transition; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Myogenesis; NOD1/2 Signaling Pathway; Nervous system development; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Ovarian tumor domain proteases; Parasite infection; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases Activate WASPs and WAVEs; RNA Polymerase II Transcription; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulation of actin dynamics for phagocytic cup formation; Role of ABL in ROBO-SLIT signaling; Signal Transduction; Signaling by Interleukins; Signaling by ROBO receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; activated TAK1 mediates p38 MAPK activation; p75 NTR receptor-mediated signalling; p75NTR recruits signalling complexes; p75NTR signals via NF-kB"}
{"pert_id":"BRD-K45168550","pert_iname":"SB-756050","canonical_smiles":"COc1ccc(cc1OC)S(=O)(=O)N1CCCN(CC1)S(=O)(=O)c1ccc(OC)c(OC)c1","inchi_key":"GJUFPAZNBPFNRI-UHFFFAOYSA-N","target":"GPBAR1","MOA":"G protein-coupled receptor agonist","NameAliasMer":"SB-756050","mergeMOA":"G protein-coupled receptor agonist","mergeTargets":"GPBAR1","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A25234499","pert_iname":"aminoglutethimide","canonical_smiles":"CCC1(CCC(=O)NC1=O)c1ccc(N)cc1","inchi_key":"ROBVIMPUHSLWNV-UHFFFAOYSA-N","target":"CYP11A1; CYP19A1","MOA":"Glucocorticoid receptor antagonist","is_touchstone":1,"pubchem_cid":"2145","chembl_id":"CHEMBL488","molregno":6317,"PubChem_ID":2145,"DrugBank_ID":"DB00357","pref_name":"AMINOGLUTETHIMIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1980,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"indication_class":"Adrenocortical Suppressant; Antineoplastic","withdrawn_flag":0,"mechanism_of_action":"Cytochrome P450 11A1 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"aminoglutethimide","MOAclue":"Glucocorticoid receptor antagonist","mergeMOA":"Glucocorticoid receptor antagonist; Cytochrome P450 11A1 inhibitor","t_gn_sym":"CYP11A1; CYP19A1; NR3C1","mergeTargets":"CYP11A1; CYP19A1; NR3C1","Ntar":3,"isLAD":false,"Target_pathway":"Biological oxidations; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Cytochrome P450 - arranged by substrate type; Defective CYP11A1 causes AICSR; Defective CYP19A1 causes AEXS; Disease; Diseases of metabolism; Endogenous sterols; Estrogen biosynthesis; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Nuclear Receptor transcription pathway; PTK6 Expression; Phase I - Functionalization of compounds; Post-translational protein modification; Potential therapeutics for SARS; Pregnenolone biosynthesis; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-A56371469","pert_iname":"AGI-5198","canonical_smiles":"Cc1nccn1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1C)c1cccc(F)c1","inchi_key":"FNYGWXSATBUBER-UHFFFAOYSA-N","target":"IDH1","MOA":"Isocitrate dehydrogenase inhibitor","NameAliasMer":"AGI-5198","mergeMOA":"Isocitrate dehydrogenase inhibitor","mergeTargets":"IDH1","Ntar":1,"isLAD":false,"Target_pathway":"Abnormal conversion of 2-oxoglutarate to 2-hydroxyglutarate; Disease; Diseases of metabolism; Immune System; Innate Immune System; Metabolism; Metabolism of cofactors; Metabolism of vitamins and cofactors; NADPH regeneration; Neutrophil degranulation; Peroxisomal protein import; Protein localization"}
{"pert_id":"BRD-K04691817","pert_iname":"AGI-6780","canonical_smiles":"FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2-c2ccsc2)S(=O)(=O)NC2CC2)c1","inchi_key":"CCAWRGNYALGPQH-UHFFFAOYSA-N","target":"IDH2","MOA":"Isocitrate dehydrogenase inhibitor","NameAliasMer":"AGI-6780","mergeMOA":"Isocitrate dehydrogenase inhibitor","t_gn_sym":"IDH2","mergeTargets":"IDH2","Ntar":1,"isLAD":false,"Target_pathway":"Citric acid cycle (TCA cycle); Metabolism; Mitochondrial biogenesis; Organelle biogenesis and maintenance; Pyruvate metabolism and Citric Acid (TCA) cycle; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional activation of mitochondrial biogenesis"}
{"pert_id":"BRD-A80574334","pert_iname":"oxalomalic-acid","canonical_smiles":"OC(C(C(O)=O)C(=O)C(O)=O)C(O)=O","inchi_key":"YILAUJBAPQXZGM-UHFFFAOYSA-N","target":"IDH1; ACO1","MOA":"Isocitrate dehydrogenase inhibitor","is_touchstone":1,"pubchem_cid":"439620","NameAliasMer":"oxalomalic-acid","MOAclue":"Isocitrate dehydrogenase inhibitor","mergeMOA":"Isocitrate dehydrogenase inhibitor","t_gn_sym":"ACO1; IDH1","mergeTargets":"IDH1; ACO1","Ntar":2,"isLAD":false,"Target_pathway":"Abnormal conversion of 2-oxoglutarate to 2-hydroxyglutarate; Disease; Diseases of metabolism; Immune System; Innate Immune System; Iron uptake and transport; Metabolism; Metabolism of cofactors; Metabolism of vitamins and cofactors; NADPH regeneration; Neutrophil degranulation; Peroxisomal protein import; Protein localization; Transport of small molecules"}
{"pert_id":"BRD-K91511962","pert_iname":"desoxycortone","canonical_smiles":"C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO","inchi_key":"ZESRJSPZRDMNHY-KBAFEORJSA-N","target":"NR3C2","MOA":"Mineralocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"73707523","NameAliasMer":"desoxycortone","MOAclue":"Mineralocorticoid receptor agonist","mergeMOA":"Mineralocorticoid receptor agonist","t_gn_sym":"NR3C1; NR3C2","mergeTargets":"NR3C2; NR3C1","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K98521173","pert_iname":"desoxycortone","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO","inchi_key":"ZESRJSPZRDMNHY-YFWFAHHUSA-N","target":"NR3C2","MOA":"Mineralocorticoid receptor agonist","is_touchstone":0,"pubchem_cid":"73707523","NameAliasMer":"desoxycortone","MOAclue":"Mineralocorticoid receptor agonist","mergeMOA":"Mineralocorticoid receptor agonist","t_gn_sym":"NR3C1; NR3C2","mergeTargets":"NR3C2; NR3C1","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Disease; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Metabolism of proteins; Nuclear Receptor transcription pathway; PTK6 Expression; Post-translational protein modification; Potential therapeutics for SARS; RNA Polymerase II Transcription; Regulation of RUNX2 expression and activity; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Transcriptional regulation by RUNX2"}
{"pert_id":"BRD-K34022604","pert_iname":"clofarabine","canonical_smiles":"Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F","inchi_key":"WDDPHFBMKLOVOX-AYQXTPAHSA-N","target":"POLA1; RRM1; RRM2","MOA":"Ribonucleoside reductase inhibitor","is_touchstone":1,"pubchem_cid":"119182","chembl_id":"CHEMBL1750","molregno":581569,"PubChem_ID":119182,"DrugBank_ID":"DB00631","pref_name":"CLOFARABINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2004,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":2003,"availability_type":1,"usan_stem":"-arabine","usan_stem_definition":"antineoplastics (arabinofuranosyl derivatives)","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"clofarabine","MOAclue":"Ribonucleoside reductase inhibitor","mergeMOA":"Ribonucleoside reductase inhibitor; DNA inhibitor","t_gn_sym":"DCK; POLA1; RRM1; RRM2; SLC22A8","mergeTargets":"POLA1; RRM1; RRM2; DCK; SLC22A8","Ntar":5,"isLAD":false,"Target_pathway":"Activation of the pre-replicative complex; Cell Cycle; Cell Cycle, Mitotic; Chromosome Maintenance; DNA Replication; DNA Replication Pre-Initiation; DNA replication initiation; DNA strand elongation; Defective pyroptosis; Disease; Diseases of programmed cell death; E2F mediated regulation of DNA replication; Extension of Telomeres; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Interconversion of nucleotide di- and triphosphates; Lagging Strand Synthesis; Leading Strand Synthesis; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition; Nucleotide salvage; Organic anion transport; Organic cation/anion/zwitterion transport; Polymerase switching; Polymerase switching on the C-strand of the telomere; Processive synthesis on the lagging strand; Purine salvage; Pyrimidine salvage; RNA Polymerase II Transcription; Removal of the Flap Intermediate; S Phase; SLC-mediated transmembrane transport; Synthesis of DNA; Telomere C-strand (Lagging Strand) Synthesis; Telomere C-strand synthesis initiation; Telomere Maintenance; Transcriptional Regulation by E2F6; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A82371568","pert_iname":"clofarabine","canonical_smiles":"Nc1nc(Cl)nc2n(cnc12)C3OC(CO)C(O)C3F","inchi_key":"WDDPHFBMKLOVOX-UHFFFAOYSA-N","target":"POLA1; RRM1; RRM2","MOA":"Ribonucleoside reductase inhibitor","is_touchstone":1,"pubchem_cid":"119182","chembl_id":"CHEMBL1750","molregno":581569,"PubChem_ID":119182,"DrugBank_ID":"DB00631","pref_name":"CLOFARABINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2004,"oral":0,"parenteral":1,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":2003,"availability_type":1,"usan_stem":"-arabine","usan_stem_definition":"antineoplastics (arabinofuranosyl derivatives)","withdrawn_flag":0,"mechanism_of_action":"DNA inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"clofarabine","MOAclue":"Ribonucleoside reductase inhibitor","mergeMOA":"Ribonucleoside reductase inhibitor; DNA inhibitor","t_gn_sym":"DCK; POLA1; RRM1; RRM2; SLC22A8","mergeTargets":"POLA1; RRM1; RRM2; DCK; SLC22A8","Ntar":5,"isLAD":false,"Target_pathway":"Activation of the pre-replicative complex; Cell Cycle; Cell Cycle, Mitotic; Chromosome Maintenance; DNA Replication; DNA Replication Pre-Initiation; DNA replication initiation; DNA strand elongation; Defective pyroptosis; Disease; Diseases of programmed cell death; E2F mediated regulation of DNA replication; Extension of Telomeres; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Interconversion of nucleotide di- and triphosphates; Lagging Strand Synthesis; Leading Strand Synthesis; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition; Nucleotide salvage; Organic anion transport; Organic cation/anion/zwitterion transport; Polymerase switching; Polymerase switching on the C-strand of the telomere; Processive synthesis on the lagging strand; Purine salvage; Pyrimidine salvage; RNA Polymerase II Transcription; Removal of the Flap Intermediate; S Phase; SLC-mediated transmembrane transport; Synthesis of DNA; Telomere C-strand (Lagging Strand) Synthesis; Telomere C-strand synthesis initiation; Telomere Maintenance; Transcriptional Regulation by E2F6; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K51747290","pert_iname":"hydroxyurea","canonical_smiles":"NC(=O)NO","inchi_key":"VSNHCAURESNICA-UHFFFAOYSA-N","target":"RRM1; RRM2","MOA":"Ribonucleoside reductase inhibitor","NameAliasMer":"hydroxyurea","mergeMOA":"Ribonucleoside reductase inhibitor","t_gn_sym":"BRCA1; H2AFX; NBN; RAD17; RRM1; TP53","mergeTargets":"RRM1; RRM2; BRCA1; H2AFX; NBN; RAD17; TP53","Ntar":7,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Activation of ATR in response to replication stress; Activation of BH3-only proteins; Activation of HOX genes during differentiation; Activation of NOXA and translocation to mitochondria; Activation of PUMA and translocation to mitochondria; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Amyloid fiber formation; Apoptosis; Association of TriC/CCT with target proteins during biosynthesis; Autodegradation of the E3 ubiquitin ligase COP1; B-WICH complex positively regulates rRNA expression; Base Excision Repair; Base-Excision Repair, AP Site Formation; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chaperonin-mediated protein folding; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cleavage of the damaged purine; Cleavage of the damaged pyrimidine; Condensation of Prophase Chromosomes; Cytokine Signaling in Immune system; DNA Damage/Telomere Stress Induced Senescence; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; DNA methylation; Defective DNA double strand break response due to BARD1 loss of function; Defective DNA double strand break response due to BRCA1 loss of function; Defective HDR through Homologous Recombination (HRR) due to PALB2 loss of function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA1 binding function; Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA2/RAD51/RAD51C binding function; Defective pyroptosis; Deposition of new CENPA-containing nucleosomes at the centromere; Depurination; Depyrimidination; Deubiquitination; Developmental Biology; Disease; Diseases of DNA Double-Strand Break Repair; Diseases of DNA repair; Diseases of programmed cell death; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent gene expression; Factors involved in megakaryocyte development and platelet production; Formation of Senescence-Associated Heterochromatin Foci (SAHF); Formation of the beta-catenin:TCF transactivating complex; G1/S DNA Damage Checkpoints; G1/S Transition; G1/S-Specific Transcription; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; Gene Silencing by RNA; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); HDR through MMEJ (alt-NHEJ); HDR through Single Strand Annealing (SSA); Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; Immune System; Inhibition of DNA recombination at telomere; Interconversion of nucleotide di- and triphosphates; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; Loss of Function of TP53 in Cancer; Loss of function of TP53 in cancer due to loss of tetramerization ability; M Phase; Meiosis; Meiotic recombination; Meiotic synapsis; Metabolism; Metabolism of nucleotides; Metabolism of proteins; Metalloprotease DUBs; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Mitotic Prophase; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; Nonhomologous End-Joining (NHEJ); Nucleosome assembly; Oncogene Induced Senescence; Ovarian tumor domain proteases; Oxidative Stress Induced Senescence; PI5P Regulates TP53 Acetylation; PIP3 activates AKT signaling; PRC2 methylates histones and DNA; PTEN Regulation; Packaging Of Telomere Ends; Positive epigenetic regulation of rRNA expression; Post-translational protein modification; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Programmed Cell Death; Protein folding; Pyroptosis; RHO GTPase Effectors; RHO GTPases activate PKNs; RMTs methylate histone arginines; RNA Polymerase I Promoter Clearance; RNA Polymerase I Promoter Escape; RNA Polymerase I Promoter Opening; RNA Polymerase I Transcription; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX3 regulates CDKN1A transcription; Recognition and association of DNA glycosylase with site containing an affected purine; Recognition and association of DNA glycosylase with site containing an affected pyrimidine; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Regulated Necrosis; Regulation of PTEN gene transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Methylation; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression; Regulation of TP53 Expression and Degradation; Reproduction; Resolution of D-Loop Structures; Resolution of D-loop Structures through Holliday Junction Intermediates; Resolution of D-loop Structures through Synthesis-Dependent Strand Annealing (SDSA); SIRT1 negatively regulates rRNA expression; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA damage response and repair proteins; SUMOylation of transcription factors; Senescence-Associated Secretory Phenotype (SASP); Sensing of DNA Double Strand Breaks; Signal Transduction; Signaling by Interleukins; Signaling by NOTCH; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by WNT; Stabilization of p53; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Caspase Activators and Caspases; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Cell Death Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Death Receptors and Ligands; TP53 Regulates Transcription of Genes Involved in Cytochrome C Release; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest; TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; Telomere Maintenance; The role of GTSE1 in G2/M progression after G2 checkpoint; Transcriptional  activation of  cell cycle inhibitor p21; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX; Transcriptional activation of p53 responsive genes; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX3; Transcriptional regulation by small RNAs; Transcriptional regulation of granulopoiesis; Ub-specific processing proteases; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K33106058","pert_iname":"cytarabine","canonical_smiles":"Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1","inchi_key":"UHDGCWIWMRVCDJ-CCXZUQQUSA-N","target":"POLA1; POLB","MOA":"Ribonucleotide reductase inhibitor","is_touchstone":0,"pubchem_cid":"596","chembl_id":"CHEMBL78","molregno":6687,"PubChem_ID":596,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cytarabine","MOAclue":"Ribonucleotide reductase inhibitor","mergeMOA":"Ribonucleotide reductase inhibitor","t_gn_sym":"AICDA; BCR; CDA; DCK; NT5C; NT5C1A; NT5C1B-RDH14; NT5C2; NT5C3A; NT5C3B; NT5E; NT5M; POLA1; POLB; SLC28A1; SLC28A3; SLC29A1; SLC29A2; SLC29A3; ST6GAL1; UCK1; UCK2; UCKL1","mergeTargets":"POLA1; POLB; AICDA; BCR; CDA; DCK; NT5C; NT5C1A; NT5C1B-RDH14; NT5C2; NT5C3A; NT5C3B; NT5E; NT5M; SLC28A1; SLC28A3; SLC29A1; SLC29A2; SLC29A3; ST6GAL1; UCK1; UCK2; UCKL1","Ntar":23,"isLAD":false,"Target_pathway":"APEX1-Independent Resolution of AP Sites via the Single Nucleotide Replacement Pathway; Abacavir metabolism; Abacavir transport and metabolism; Abasic sugar-phosphate removal via the single-nucleotide replacement pathway; Activation of the pre-replicative complex; Asparagine N-linked glycosylation; Base Excision Repair; Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; CDC42 GTPase cycle; Cell Cycle; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Chromosome Maintenance; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; DNA replication initiation; DNA strand elongation; Deadenylation-dependent mRNA decay; Defective SLC29A3 causes histiocytosis-lymphadenopathy plus syndrome (HLAS); Defective pyroptosis; Deubiquitination; Disease; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; E2F mediated regulation of DNA replication; Extension of Telomeres; FGFR1 mutant receptor activation; G1/S Transition; G1/S-Specific Transcription; Immune System; Infectious disease; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Innate Immune System; Lagging Strand Synthesis; Leading Strand Synthesis; Leishmania infection; Maturation of protein 3a; Metabolism; Metabolism of RNA; Metabolism of nucleotides; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; N-Glycan antennae elongation; N-glycan antennae elongation in the medial/trans-Golgi; Neutrophil degranulation; Nicotinate metabolism; Nucleobase catabolism; Nucleotide salvage; O-linked glycosylation; O-linked glycosylation of mucins; PCNA-Dependent Long Patch Base Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Polymerase switching; Polymerase switching on the C-strand of the telomere; Post-translational protein modification; Processive synthesis on the lagging strand; Purine catabolism; Purine salvage; Purinergic signaling in leishmaniasis infection; Pyrimidine catabolism; Pyrimidine salvage; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RHO GTPase cycle; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; Removal of the Flap Intermediate; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of AP sites via the single-nucleotide replacement pathway; Resolution of Abasic Sites (AP sites); S Phase; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SLC transporter disorders; SLC-mediated transmembrane transport; Sialic acid metabolism; Signal Transduction; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by cytosolic FGFR1 fusion mutants; Synthesis of DNA; Synthesis of substrates in N-glycan biosythesis; Telomere C-strand (Lagging Strand) Synthesis; Telomere C-strand synthesis initiation; Telomere Maintenance; Termination of O-glycan biosynthesis; Translation of Structural Proteins; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Transport to the Golgi and subsequent modification; Ub-specific processing proteases; mRNA decay by 3' to 5' exoribonuclease"}
{"pert_id":"BRD-K71847383","pert_iname":"cytarabine","canonical_smiles":"Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1","inchi_key":"UHDGCWIWMRVCDJ-XVFCMESISA-N","target":"POLA1; POLB","MOA":"Ribonucleotide reductase inhibitor","is_touchstone":0,"pubchem_cid":"596","chembl_id":"CHEMBL78","molregno":6687,"PubChem_ID":596,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cytarabine","MOAclue":"Ribonucleotide reductase inhibitor","mergeMOA":"Ribonucleotide reductase inhibitor","t_gn_sym":"AICDA; BCR; CDA; DCK; NT5C; NT5C1A; NT5C1B-RDH14; NT5C2; NT5C3A; NT5C3B; NT5E; NT5M; POLA1; POLB; SLC28A1; SLC28A3; SLC29A1; SLC29A2; SLC29A3; ST6GAL1; UCK1; UCK2; UCKL1","mergeTargets":"POLA1; POLB; AICDA; BCR; CDA; DCK; NT5C; NT5C1A; NT5C1B-RDH14; NT5C2; NT5C3A; NT5C3B; NT5E; NT5M; SLC28A1; SLC28A3; SLC29A1; SLC29A2; SLC29A3; ST6GAL1; UCK1; UCK2; UCKL1","Ntar":23,"isLAD":false,"Target_pathway":"APEX1-Independent Resolution of AP Sites via the Single Nucleotide Replacement Pathway; Abacavir metabolism; Abacavir transport and metabolism; Abasic sugar-phosphate removal via the single-nucleotide replacement pathway; Activation of the pre-replicative complex; Asparagine N-linked glycosylation; Base Excision Repair; Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; CDC42 GTPase cycle; Cell Cycle; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Chromosome Maintenance; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; DNA replication initiation; DNA strand elongation; Deadenylation-dependent mRNA decay; Defective SLC29A3 causes histiocytosis-lymphadenopathy plus syndrome (HLAS); Defective pyroptosis; Deubiquitination; Disease; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; E2F mediated regulation of DNA replication; Extension of Telomeres; FGFR1 mutant receptor activation; G1/S Transition; G1/S-Specific Transcription; Immune System; Infectious disease; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Innate Immune System; Lagging Strand Synthesis; Leading Strand Synthesis; Leishmania infection; Maturation of protein 3a; Metabolism; Metabolism of RNA; Metabolism of nucleotides; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; N-Glycan antennae elongation; N-glycan antennae elongation in the medial/trans-Golgi; Neutrophil degranulation; Nicotinate metabolism; Nucleobase catabolism; Nucleotide salvage; O-linked glycosylation; O-linked glycosylation of mucins; PCNA-Dependent Long Patch Base Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Polymerase switching; Polymerase switching on the C-strand of the telomere; Post-translational protein modification; Processive synthesis on the lagging strand; Purine catabolism; Purine salvage; Purinergic signaling in leishmaniasis infection; Pyrimidine catabolism; Pyrimidine salvage; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RHO GTPase cycle; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; Removal of the Flap Intermediate; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of AP sites via the single-nucleotide replacement pathway; Resolution of Abasic Sites (AP sites); S Phase; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SLC transporter disorders; SLC-mediated transmembrane transport; Sialic acid metabolism; Signal Transduction; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by cytosolic FGFR1 fusion mutants; Synthesis of DNA; Synthesis of substrates in N-glycan biosythesis; Telomere C-strand (Lagging Strand) Synthesis; Telomere C-strand synthesis initiation; Telomere Maintenance; Termination of O-glycan biosynthesis; Translation of Structural Proteins; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Transport to the Golgi and subsequent modification; Ub-specific processing proteases; mRNA decay by 3' to 5' exoribonuclease"}
{"pert_id":"BRD-A18929998","pert_iname":"cytarabine","canonical_smiles":"Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1","inchi_key":"UHDGCWIWMRVCDJ-UHFFFAOYSA-N","target":"POLA1; POLB","MOA":"Ribonucleotide reductase inhibitor","is_touchstone":0,"pubchem_cid":"596","chembl_id":"CHEMBL78","molregno":6687,"PubChem_ID":596,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"cytarabine","MOAclue":"Ribonucleotide reductase inhibitor","mergeMOA":"Ribonucleotide reductase inhibitor","t_gn_sym":"AICDA; BCR; CDA; DCK; NT5C; NT5C1A; NT5C1B-RDH14; NT5C2; NT5C3A; NT5C3B; NT5E; NT5M; POLA1; POLB; SLC28A1; SLC28A3; SLC29A1; SLC29A2; SLC29A3; ST6GAL1; UCK1; UCK2; UCKL1","mergeTargets":"POLA1; POLB; AICDA; BCR; CDA; DCK; NT5C; NT5C1A; NT5C1B-RDH14; NT5C2; NT5C3A; NT5C3B; NT5E; NT5M; SLC28A1; SLC28A3; SLC29A1; SLC29A2; SLC29A3; ST6GAL1; UCK1; UCK2; UCKL1","Ntar":23,"isLAD":false,"Target_pathway":"APEX1-Independent Resolution of AP Sites via the Single Nucleotide Replacement Pathway; Abacavir metabolism; Abacavir transport and metabolism; Abasic sugar-phosphate removal via the single-nucleotide replacement pathway; Activation of the pre-replicative complex; Asparagine N-linked glycosylation; Base Excision Repair; Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; CDC42 GTPase cycle; Cell Cycle; Cell Cycle, Mitotic; Cell recruitment (pro-inflammatory response); Chromosome Maintenance; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; DNA replication initiation; DNA strand elongation; Deadenylation-dependent mRNA decay; Defective SLC29A3 causes histiocytosis-lymphadenopathy plus syndrome (HLAS); Defective pyroptosis; Deubiquitination; Disease; Diseases of programmed cell death; Diseases of signal transduction by growth factor receptors and second messengers; Disorders of transmembrane transporters; E2F mediated regulation of DNA replication; Extension of Telomeres; FGFR1 mutant receptor activation; G1/S Transition; G1/S-Specific Transcription; Immune System; Infectious disease; Inhibition of replication initiation of damaged DNA by RB1/E2F1; Innate Immune System; Lagging Strand Synthesis; Leading Strand Synthesis; Leishmania infection; Maturation of protein 3a; Metabolism; Metabolism of RNA; Metabolism of nucleotides; Metabolism of proteins; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Mitotic G1 phase and G1/S transition; N-Glycan antennae elongation; N-glycan antennae elongation in the medial/trans-Golgi; Neutrophil degranulation; Nicotinate metabolism; Nucleobase catabolism; Nucleotide salvage; O-linked glycosylation; O-linked glycosylation of mucins; PCNA-Dependent Long Patch Base Excision Repair; POLB-Dependent Long Patch Base Excision Repair; Polymerase switching; Polymerase switching on the C-strand of the telomere; Post-translational protein modification; Processive synthesis on the lagging strand; Purine catabolism; Purine salvage; Purinergic signaling in leishmaniasis infection; Pyrimidine catabolism; Pyrimidine salvage; RAC1 GTPase cycle; RAC2 GTPase cycle; RAC3 GTPase cycle; RHO GTPase cycle; RHOA GTPase cycle; RHOB GTPase cycle; RHOC GTPase cycle; Removal of the Flap Intermediate; Resolution of AP sites via the multiple-nucleotide patch replacement pathway; Resolution of AP sites via the single-nucleotide replacement pathway; Resolution of Abasic Sites (AP sites); S Phase; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SLC transporter disorders; SLC-mediated transmembrane transport; Sialic acid metabolism; Signal Transduction; Signaling by FGFR in disease; Signaling by FGFR1 in disease; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by cytosolic FGFR1 fusion mutants; Synthesis of DNA; Synthesis of substrates in N-glycan biosythesis; Telomere C-strand (Lagging Strand) Synthesis; Telomere C-strand synthesis initiation; Telomere Maintenance; Termination of O-glycan biosynthesis; Translation of Structural Proteins; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Transport to the Golgi and subsequent modification; Ub-specific processing proteases; mRNA decay by 3' to 5' exoribonuclease"}
{"pert_id":"BRD-K15108141","pert_iname":"gemcitabine","canonical_smiles":"Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1","inchi_key":"SDUQYLNIPVEERB-QPPQHZFASA-N","target":"RRM1","MOA":"Ribonucleotide reductase inhibitor","is_touchstone":1,"pubchem_cid":"60749","NameAliasMer":"gemcitabine","MOAclue":"Ribonucleotide reductase inhibitor","mergeMOA":"Ribonucleotide reductase inhibitor","t_gn_sym":"CMPK1; DCK; DCTD; RRM1; RRM2; SLC29A1; TK2; TYMS","mergeTargets":"RRM1; CMPK1; DCK; DCTD; RRM2; SLC29A1; TK2; TYMS","Ntar":8,"isLAD":false,"Target_pathway":"Cell Cycle; Cell Cycle, Mitotic; G1/S Transition; G1/S-Specific Transcription; Gene expression (Transcription); Generic Transcription Pathway; Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides; Mitotic G1 phase and G1/S transition; Nucleotide salvage; Purine salvage; Pyrimidine salvage; RNA Polymerase II Transcription; SLC-mediated transmembrane transport; Transcriptional Regulation by E2F6; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules"}
{"pert_id":"BRD-K11801786","pert_iname":"trimidox","canonical_smiles":"ONC(=N)c1cc(O)c(O)c(O)c1","inchi_key":"MSLJYSGFUMYUDX-UHFFFAOYSA-N","target":"RRM1","MOA":"Ribonucleotide reductase inhibitor","is_touchstone":1,"pubchem_cid":"5464467","NameAliasMer":"trimidox","MOAclue":"Ribonucleotide reductase inhibitor","mergeMOA":"Ribonucleotide reductase inhibitor","t_gn_sym":"RRM1","mergeTargets":"RRM1","Ntar":1,"isLAD":false,"Target_pathway":"Interconversion of nucleotide di- and triphosphates; Metabolism; Metabolism of nucleotides"}
{"pert_id":"BRD-K83405785","pert_iname":"pimavanserin","canonical_smiles":"CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1","inchi_key":"RKEWSXXUOLRFBX-UHFFFAOYSA-N","target":"HTR2A","MOA":"Serotonin receptor inverse agonist","NameAliasMer":"pimavanserin","mergeMOA":"Serotonin receptor inverse agonist","mergeTargets":"HTR2A","Ntar":1,"isLAD":false,"Target_pathway":"Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K20714604","pert_iname":"RS-56812","canonical_smiles":"Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c2ccccc12","inchi_key":"ZNAPADWWBWFMCQ-HNNXBMFYSA-N","target":"HTR3A","MOA":"Serotonin receptor partial agonist","is_touchstone":1,"pubchem_cid":"6604789","chembl_id":"CHEMBL294649","molregno":82738,"PubChem_ID":6604789,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RS-56812","MOAclue":"Serotonin receptor partial agonist","mergeMOA":"Serotonin receptor partial agonist","t_gn_sym":"HTR3A","mergeTargets":"HTR3A","Ntar":1,"isLAD":false,"Target_pathway":"Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K46142322","pert_iname":"RS-67333","canonical_smiles":"CCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1","inchi_key":"JBHLYIVFFLNISJ-UHFFFAOYSA-N","target":"HTR4","MOA":"Serotonin receptor partial agonist","is_touchstone":1,"pubchem_cid":"183782","chembl_id":"CHEMBL85251","molregno":132080,"PubChem_ID":183782,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RS-67333","MOAclue":"Serotonin receptor partial agonist","mergeMOA":"Serotonin receptor partial agonist","t_gn_sym":"HTR4","mergeTargets":"HTR4","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K50018155","pert_iname":"RS-67506","canonical_smiles":"COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(C)(=O)=O)CC1","inchi_key":"UATDVRSFFGFTAI-UHFFFAOYSA-N","target":"HTR4","MOA":"Serotonin receptor partial agonist","is_touchstone":1,"pubchem_cid":"133076","chembl_id":"CHEMBL83899","molregno":131694,"PubChem_ID":133076,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"RS-67506","MOAclue":"Serotonin receptor partial agonist","mergeMOA":"Serotonin receptor partial agonist","t_gn_sym":"HTR4","mergeTargets":"HTR4","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K21806131","pert_iname":"tegaserod","canonical_smiles":"CCCCCN=C(/N)NN=Cc1c[nH]c2ccc(OC)cc12","inchi_key":"IKBKZGMPCYNSLU-RGVLZGJSSA-N","target":"HTR2B; HTR4","MOA":"Serotonin receptor partial agonist","is_touchstone":1,"pubchem_cid":"6918369","NameAliasMer":"tegaserod","MOAclue":"Serotonin receptor partial agonist","mergeMOA":"Serotonin receptor partial agonist","t_gn_sym":"HTR2B; HTR4","mergeTargets":"HTR2B; HTR4","Ntar":2,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Serotonin receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K40990712","pert_iname":"hexamethyleneamiloride","canonical_smiles":"NC(=N)NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2","inchi_key":"RQQJJXVETXFINY-UHFFFAOYSA-N","target":"GNRHR; SLC9A1","MOA":"Sodium/hydrogen antiport inhibitor","is_touchstone":1,"pubchem_cid":"1794","chembl_id":"CHEMBL501701","molregno":480303,"PubChem_ID":1794,"pref_name":"N,N-HEXAMETHYLENEAMILORIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"hexamethyleneamiloride","MOAclue":"Sodium/hydrogen antiport inhibitor","mergeMOA":"Sodium/hydrogen antiport inhibitor","t_gn_sym":"GNRH1; GNRHR; PLAU; SLC9A1","mergeTargets":"GNRHR; SLC9A1; GNRH1; PLAU","Ntar":4,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Dissolution of Fibrin Clot; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Glycosaminoglycan metabolism; Hemostasis; Hormone ligand-binding receptors; Hyaluronan metabolism; Hyaluronan uptake and degradation; Immune System; Innate Immune System; Metabolism; Metabolism of carbohydrates; Neutrophil degranulation; SLC-mediated transmembrane transport; Signal Transduction; Signaling by GPCR; Sodium/Proton exchangers; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K08859203","pert_iname":"DU-728","canonical_smiles":"N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O","inchi_key":"NNRFRJQMBSBXGO-CIUDSAMLSA-N","target":"ITGA2B; ITGB3","MOA":"Structural glycoprotein antagonist","NameAliasMer":"DU-728","mergeMOA":"Structural glycoprotein antagonist","mergeTargets":"ITGA2B; ITGB3","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cell surface interactions at the vascular wall; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ECM proteoglycans; Elastic fibre formation; Extracellular matrix organization; GRB2:SOS provides linkage to MAPK signaling for Integrins; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Integrin cell surface interactions; Integrin signaling; L1CAM interactions; MAP2K and MAPK activation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Molecules associated with elastic fibres; Nervous system development; Non-integrin membrane-ECM interactions; Oncogenic MAPK signaling; PECAM1 interactions; Paradoxical activation of RAF signaling by kinase inactive BRAF; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Platelet degranulation; RAF/MAP kinase cascade; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Response to elevated platelet cytosolic Ca2+; Signal Transduction; Signal transduction by L1; Signaling by BRAF and RAF1 fusions; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by high-kinase activity BRAF mutants; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Syndecan interactions; Transcriptional regulation by RUNX1; VEGFA-VEGFR2 Pathway; p130Cas linkage to MAPK signaling for integrins"}
{"pert_id":"BRD-K87049188","pert_iname":"fusaric-acid","canonical_smiles":"CCCCc1ccc(nc1)C(=O)O","inchi_key":"DGMPVYSXXIOGJY-UHFFFAOYSA-N","target":"DBH","MOA":"Dopamine beta hydroxylase inhibitor","is_touchstone":1,"pubchem_cid":"3442","chembl_id":"CHEMBL24510","molregno":33630,"PubChem_ID":3442,"pref_name":"FUSARIC ACID","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fusaric-acid","MOAclue":"Dopamine beta hydroxylase inhibitor","mergeMOA":"Dopamine beta hydroxylase inhibitor","t_gn_sym":"DBH","mergeTargets":"DBH","Ntar":1,"isLAD":false,"Target_pathway":"Catecholamine biosynthesis; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives"}
{"pert_id":"BRD-A72024019","pert_iname":"tunicamycin","canonical_smiles":"CC(C)CC=C/C(=O)NC1C(OC2OC(C)C(O)C(O)C2NC(C)=O)OC(CC(O)C2OC(C(O)C2O)n2ccc(=O)[nH]c2=O)C(O)C1O","inchi_key":"DBOBJBKGUAJFQX-ALCCZGGFSA-N","target":"GNPTAB","MOA":"GLCNAC phosphotransferase inhibitor","is_touchstone":0,"pubchem_cid":"73438893","NameAliasMer":"tunicamycin","MOAclue":"GLCNAC phosphotransferase inhibitor","mergeMOA":"GLCNAC phosphotransferase inhibitor","t_gn_sym":"GNPTAB","mergeTargets":"GNPTAB","Ntar":1,"isLAD":false}
{"pert_id":"BRD-K10573841","pert_iname":"tunicamycin","canonical_smiles":"CC(C)CCCCCCCCC=CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC(C)=O)O[C@H](C[C@@H](O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O","inchi_key":"YJQCOFNZVFGCAF-WPTOCQRYSA-N","target":"GNPTAB","MOA":"GLCNAC phosphotransferase inhibitor","is_touchstone":0,"pubchem_cid":"73438893","NameAliasMer":"tunicamycin","MOAclue":"GLCNAC phosphotransferase inhibitor","mergeMOA":"GLCNAC phosphotransferase inhibitor","t_gn_sym":"GNPTAB","mergeTargets":"GNPTAB","Ntar":1,"isLAD":false}
{"pert_id":"BRD-A99367815","pert_iname":"fumagillin","canonical_smiles":"CO[C@@H]1[C@@H](CC[C@]2(CO2)C1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)C=CC=CC=CC=CC(O)=O","inchi_key":"NGGMYCMLYOUNGM-ZVVCMXCESA-N","target":"METAP2","MOA":"Methionine aminopeptidase inhibitor","NameAliasMer":"fumagillin","mergeMOA":"Methionine aminopeptidase inhibitor","t_gn_sym":"METAP2","mergeTargets":"METAP2","Ntar":1,"isLAD":false,"Target_pathway":"Inactivation, recovery and regulation of the phototransduction cascade; Sensory Perception; The phototransduction cascade; Visual phototransduction"}
{"pert_id":"BRD-K93201660","pert_iname":"ML-7","canonical_smiles":"Ic1cccc2c(cccc12)S(=O)(=O)N3CCCNCC3","inchi_key":"GEHJIACZUFWBTK-UHFFFAOYSA-N","target":"MYLK","MOA":"Myosin light chain kinase inhibitor","is_touchstone":1,"pubchem_cid":"4216","chembl_id":"CHEMBL249089","molregno":413176,"PubChem_ID":4216,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ML-7","MOAclue":"Myosin light chain kinase inhibitor","mergeMOA":"Myosin light chain kinase inhibitor","t_gn_sym":"MYLK","mergeTargets":"MYLK","Ntar":1,"isLAD":false,"Target_pathway":"Muscle contraction; RHO GTPase Effectors; RHO GTPases activate PAKs; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Smooth Muscle Contraction"}
{"pert_id":"BRD-K94379058","pert_iname":"BML-190","canonical_smiles":"COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N3CCOCC3)c2c1","inchi_key":"BJSDNVVWJYDOLK-UHFFFAOYSA-N","target":"CNR2","MOA":"Cannabinoid receptor inverse agonist","is_touchstone":1,"pubchem_cid":"2415","chembl_id":"CHEMBL72631","molregno":116487,"PubChem_ID":2415,"pref_name":"INDOMETHACIN MORPHOLINYLAMIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BML-190","MOAclue":"Cannabinoid receptor inverse agonist","mergeMOA":"Cannabinoid receptor inverse agonist","t_gn_sym":"CNR2","mergeTargets":"CNR2","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K63150726","pert_iname":"JTE-907","canonical_smiles":"CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4OCOc4c3)c(=O)[nH]c12","inchi_key":"GRAJFFFXJYFVOC-UHFFFAOYSA-N","target":"CNR2","MOA":"Cannabinoid receptor inverse agonist","is_touchstone":1,"pubchem_cid":"9867770","chembl_id":"CHEMBL178372","molregno":302883,"PubChem_ID":9867770,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JTE-907","MOAclue":"Cannabinoid receptor inverse agonist","mergeMOA":"Cannabinoid receptor inverse agonist","t_gn_sym":"CNR2","mergeTargets":"CNR2","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K52436943","pert_iname":"SR-144528","canonical_smiles":"Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@H]2[C@]3(C)CC[C@H](C3)C2(C)C)cc1","inchi_key":"SUGVYNSRNKFXQM-SGNYCRIWSA-N","target":"CNR2","MOA":"Cannabinoid receptor inverse agonist","is_touchstone":0,"pubchem_cid":"73707587","NameAliasMer":"SR-144528","mergeMOA":"Cannabinoid receptor inverse agonist","mergeTargets":"CNR2","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K35169477","pert_iname":"taranabant","canonical_smiles":"C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N","inchi_key":"QLYKJCMUNUWAGO-GAJHUEQPSA-N","target":"CNR1","MOA":"Cannabinoid receptor inverse agonist","NameAliasMer":"taranabant","mergeMOA":"Cannabinoid receptor inverse agonist","t_gn_sym":"CYP2C9","mergeTargets":"CNR1; CYP2C9","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Signal Transduction; Signaling by GPCR; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K18799075","pert_iname":"BAY-59-3074","canonical_smiles":"FC(F)(F)CCCS(=O)(=O)Oc1cccc(Oc2cccc(c2C#N)C(F)(F)F)c1","inchi_key":"LWUSZIVDPJPVBW-UHFFFAOYSA-N","target":"CNR1; CNR2","MOA":"Cannabinoid receptor partial agonist","is_touchstone":1,"pubchem_cid":"10479060","chembl_id":"CHEMBL1354658","molregno":778542,"PubChem_ID":10479060,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BAY-59-3074","MOAclue":"Cannabinoid receptor partial agonist","mergeMOA":"Cannabinoid receptor partial agonist","t_gn_sym":"CNR1; CNR2","mergeTargets":"CNR1; CNR2","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K10671814","pert_iname":"sulfaphenazole","canonical_smiles":"Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1","inchi_key":"QWCJHSGMANYXCW-UHFFFAOYSA-N","target":"DHPS","MOA":"Dihydropteroate synthetase inhibitor","is_touchstone":0,"pubchem_cid":"5335","chembl_id":"CHEMBL1109","molregno":153330,"PubChem_ID":5335,"DrugBank_ID":"DB06729","pref_name":"SULFAPHENAZOLE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1982,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":0,"usan_stem":"sulfa-","usan_stem_definition":"antimicrobials (sulfonamides derivatives)","withdrawn_flag":0,"mechanism_of_action":"Bacterial dihydropteroate synthase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"selectivity_comment":"Broad spectrum","NameAliasMer":"sulfaphenazole","mergeMOA":"Dihydropteroate synthetase inhibitor; Bacterial dihydropteroate synthase inhibitor","t_gn_sym":"CYP2C9","mergeTargets":"DHPS; CYP2C9","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Gamma carboxylation, hypusine formation and arylsulfatase activation; Hypusine synthesis from eIF5A-lysine; Metabolism; Metabolism of lipids; Metabolism of proteins; Phase I - Functionalization of compounds; Post-translational protein modification; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K29562203","pert_iname":"SCH-202676","canonical_smiles":"CN=c1nc(-c2ccccc2)n(s1)-c1ccccc1","inchi_key":"FFUBTEITUNMMOK-UHFFFAOYSA-N","target":"CHRM1; CHRM2; DRD1; DRD2","MOA":"G protein-coupled receptor modulator","NameAliasMer":"SCH-202676","mergeMOA":"G protein-coupled receptor modulator","mergeTargets":"CHRM1; CHRM2; DRD1; DRD2","Ntar":4,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Cargo recognition for clathrin-mediated endocytosis; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Disease; Dopamine receptors; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Membrane Trafficking; Muscarinic acetylcholine receptors; Signal Transduction; Signaling by GPCR; Vesicle-mediated transport"}
{"pert_id":"BRD-K98203492","pert_iname":"GSK-J4","canonical_smiles":"CCOC(=O)CCNc1cc(nc(n1)-c1ccccn1)N1CCc2ccccc2CC1","inchi_key":"WBKCKEHGXNWYMO-UHFFFAOYSA-N","target":"KDM6B; KDM6A","MOA":"Histone lysine demethylase inhibitor","NameAliasMer":"GSK-J4","mergeMOA":"Histone lysine demethylase inhibitor","mergeTargets":"KDM6B; KDM6A","Ntar":2,"isLAD":false,"Target_pathway":"Activation of HOX genes during differentiation; Activation of anterior HOX genes in hindbrain development during early embryogenesis; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Developmental Biology; HDMs demethylate histones; Oxidative Stress Induced Senescence"}
{"pert_id":"BRD-K26349472","pert_iname":"OG-L002","canonical_smiles":"N[C@H]1C[C@@H]1c1ccc(cc1)-c1cccc(O)c1","inchi_key":"DSOJSZXQRJGBCW-CABCVRRESA-N","target":"KDM1A","MOA":"Histone lysine demethylase inhibitor","NameAliasMer":"OG-L002","mergeMOA":"Histone lysine demethylase inhibitor","mergeTargets":"KDM1A","Ntar":1,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Chromatin modifying enzymes; Chromatin organization; Disease; ESR-mediated signaling; Estrogen-dependent gene expression; Factors involved in megakaryocyte development and platelet production; HDACs deacetylate histones; HDMs demethylate histones; Hemostasis; Infectious disease; Intracellular signaling by second messengers; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; PIP3 activates AKT signaling; PTEN Regulation; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPases activate PKNs; Regulation of PTEN gene transcription; SARS-CoV Infections; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3"}
{"pert_id":"BRD-K01436366","pert_iname":"XMD-1150","canonical_smiles":"COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)C(=O)N1CCC(CC1)N1CCN(C)CC1","inchi_key":"IWMCPJZTADUIFX-UHFFFAOYSA-N","target":"LRRK2","MOA":"Leucine rich repeat kinase inhibitor","is_touchstone":1,"pubchem_cid":"46843906","chembl_id":"CHEMBL2012582","molregno":1333643,"PubChem_ID":46843906,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"XMD-1150","MOAclue":"Leucine rich repeat kinase inhibitor","mergeMOA":"Leucine rich repeat kinase inhibitor","t_gn_sym":"LRRK2","mergeTargets":"LRRK2","Ntar":1,"isLAD":false,"Target_pathway":"PTK6 promotes HIF1A stabilization; Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6"}
{"pert_id":"BRD-K43330982","pert_iname":"JTE-013","canonical_smiles":"CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12","inchi_key":"RNSLRQNDXRSASX-UHFFFAOYSA-N","target":"S1PR2","MOA":"Lysophospholipid receptor antagonist","is_touchstone":1,"pubchem_cid":"10223146","chembl_id":"CHEMBL1368758","molregno":792642,"PubChem_ID":10223146,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"JTE-013","MOAclue":"Lysophospholipid receptor antagonist","mergeMOA":"Lysophospholipid receptor antagonist","t_gn_sym":"P2RY10; S1PR2","mergeTargets":"S1PR2; P2RY10","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Lysosphingolipid and LPA receptors; Nucleotide-like (purinergic) receptors; P2Y receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K20141153","pert_iname":"atomoxetine","canonical_smiles":"CNCC[C@@H](Oc1ccccc1C)c1ccccc1","inchi_key":"VHGCDTVCOLNTBX-QGZVFWFLSA-N","target":"SLC6A2; SLC6A3; SLC6A4","MOA":"Norepinephrine transporter inhibitor","is_touchstone":1,"pubchem_cid":"54840","NameAliasMer":"atomoxetine","MOAclue":"Norepinephrine transporter inhibitor","mergeMOA":"Norepinephrine transporter inhibitor","t_gn_sym":"GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A; GRIN3B; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"SLC6A2; SLC6A3; SLC6A4; GRIN1; GRIN2A; GRIN2B; GRIN2C; GRIN2D; GRIN3A; GRIN3B","Ntar":10,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Developmental Biology; Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Na+/Cl- dependent neurotransmitter transporters; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K01649396","pert_iname":"indatraline","canonical_smiles":"CN[C@@H]1C[C@H](c2ccccc12)c1ccc(Cl)c(Cl)c1","inchi_key":"SVFXPTLYMIXFRX-XJKSGUPXSA-N","target":"MAOA; MAOB","MOA":"Norepinephrine transporter inhibitor","is_touchstone":1,"pubchem_cid":"10314472","NameAliasMer":"indatraline","MOAclue":"Norepinephrine transporter inhibitor","mergeMOA":"Norepinephrine transporter inhibitor","t_gn_sym":"CDK5; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"MAOA; MAOB; CDK5; SLC6A2; SLC6A3; SLC6A4","Ntar":6,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through CDK5; Amine Oxidase reactions; Axon guidance; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; CRMPs in Sema3A signaling; Cytokine Signaling in Immune system; DARPP-32 events; Defective MAOA causes BRUNS; Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models; Developmental Biology; Disease; Diseases of metabolism; Diseases of programmed cell death; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Factors involved in megakaryocyte development and platelet production; G alpha (i) signalling events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; NGF-stimulated transcription; Na+/Cl- dependent neurotransmitter transporters; Nervous system development; Neurodegenerative Diseases; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Nuclear Events (kinase and transcription factor activation); Opioid Signalling; Phase I - Functionalization of compounds; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; SLC transporter disorders; SLC-mediated transmembrane transport; Semaphorin interactions; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by NTRK1 (TRKA); Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by TP53; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K55044200","pert_iname":"amoxicillin","canonical_smiles":"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O","inchi_key":"LSQZJLSUYDQPKJ-NJBDSQKTSA-N","target":"CYP2C19; SLC15A1; SLC15A2; SLC22A6","MOA":"Penicillin binding protein inhibitor","is_touchstone":1,"pubchem_cid":"33613","NameAliasMer":"amoxicillin","MOAclue":"Penicillin binding protein inhibitor","mergeMOA":"Penicillin binding protein inhibitor","t_gn_sym":"SLC15A1","mergeTargets":"CYP2C19; SLC15A1; SLC15A2; SLC22A6","Ntar":4,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Metabolism; Metabolism of lipids; Organic anion transport; Organic cation/anion/zwitterion transport; Phase I - Functionalization of compounds; Proton/oligopeptide cotransporters; SLC-mediated transmembrane transport; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of bile salts and organic acids, metal ions and amine compounds; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-A22642447","pert_iname":"licarbazepine","canonical_smiles":"NC(=O)N1c2ccccc2CC(O)c2ccccc12","inchi_key":"BMPDWHIDQYTSHX-UHFFFAOYSA-N","target":"SCN5A","MOA":"Voltage-gated sodium channel blocker","NameAliasMer":"licarbazepine","mergeMOA":"Voltage-gated sodium channel blocker","mergeTargets":"SCN5A","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Developmental Biology; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Phase 0 - rapid depolarisation"}
{"pert_id":"BRD-K20079257","pert_iname":"rufinamide","canonical_smiles":"NC(=O)c1cn(Cc2c(F)cccc2F)nn1","inchi_key":"POGQSBRIGCQNEG-UHFFFAOYSA-N","target":"SCN1A; SCN3A; SCN9A","MOA":"Voltage-gated sodium channel blocker","NameAliasMer":"rufinamide","mergeMOA":"Voltage-gated sodium channel blocker","t_gn_sym":"GRM5; SCN9A","mergeTargets":"SCN1A; SCN3A; SCN9A; GRM5","Ntar":4,"isLAD":false,"Target_pathway":"Axon guidance; Cardiac conduction; Class C/3 (Metabotropic glutamate/pheromone receptors); Developmental Biology; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Interaction between L1 and Ankyrins; L1CAM interactions; Muscle contraction; Nervous system development; Neurexins and neuroligins; Neuronal System; Phase 0 - rapid depolarisation; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A27732521","pert_iname":"tolperisone","canonical_smiles":"CC(CN1CCCCC1)C(=O)c1ccc(C)cc1","inchi_key":"FSKFPVLPFLJRQB-UHFFFAOYSA-N","target":"CYP2C19; CYP2D6","MOA":"Voltage-gated sodium channel blocker","NameAliasMer":"tolperisone","mergeMOA":"Voltage-gated sodium channel blocker","mergeTargets":"CYP2C19; CYP2D6","Ntar":2,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Fatty acids; Metabolism; Metabolism of lipids; Miscellaneous substrates; Phase I - Functionalization of compounds; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-A71765365","pert_iname":"mepireserpate","canonical_smiles":"COC1C(CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6","inchi_key":"QEVHRUUCFGRFIF-UHFFFAOYSA-N","target":"SLC18A1; SLC18A2","MOA":"Catecholamine depleting sympatholytic","is_touchstone":1,"pubchem_cid":"5052","chembl_id":"CHEMBL357497","molregno":255672,"PubChem_ID":5052,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"mepireserpate","MOAclue":"Catecholamine depleting sympatholytic","mergeMOA":"Catecholamine depleting sympatholytic","t_gn_sym":"SLC18A1; SLC18A2","mergeTargets":"SLC18A1; SLC18A2","Ntar":2,"isLAD":false,"Target_pathway":"Dopamine Neurotransmitter Release Cycle; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-U94846492","pert_iname":"quinine","canonical_smiles":"COc1ccc2nccc([C@@H](O)[C@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1","inchi_key":"LOUPRKONTZGTKE-AFHBHXEDSA-N","target":"KCNN4","MOA":"Hemozoin biocrystallization inhibitor","is_touchstone":1,"pubchem_cid":"3034034","chembl_id":"CHEMBL170","molregno":255947,"PubChem_ID":3034034,"DrugBank_ID":"DB00468","pref_name":"QUININE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2005,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1980,"availability_type":1,"usan_stem":"sal-","usan_stem_definition":"anti-inflammatory agents (salicylic acid derivatives)","indication_class":"Antimalarial,Deterrent (smoking)","withdrawn_flag":0,"NameAliasMer":"quinine","MOAclue":"Hemozoin biocrystallization inhibitor","mergeMOA":"Hemozoin biocrystallization inhibitor","t_gn_sym":"ABCB1; CYP2D6; GP9; KCNB2; KCNN4; SLC29A4","mergeTargets":"KCNN4; ABCB1; CYP2D6; GP9; KCNB2; SLC29A4","Ntar":6,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Ca2+ activated K+ channels; Cytochrome P450 - arranged by substrate type; Defective F9 activation; Defective factor IX causes hemophilia B; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Fatty acids; Formation of Fibrin Clot (Clotting Cascade); GP1b-IX-V activation signalling; Hemostasis; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of lipids; Miscellaneous substrates; Neuronal System; Phase I - Functionalization of compounds; Platelet Adhesion to exposed collagen; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Potassium Channels; SLC-mediated transmembrane transport; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K99257182","pert_iname":"quinine","canonical_smiles":"COc1ccc2nccc([C@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1","inchi_key":"LOUPRKONTZGTKE-FEBSWUBLSA-N","target":"KCNN4","MOA":"Hemozoin biocrystallization inhibitor","is_touchstone":1,"pubchem_cid":"3034034","chembl_id":"CHEMBL170","molregno":255947,"PubChem_ID":3034034,"DrugBank_ID":"DB00468","pref_name":"QUININE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2005,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1980,"availability_type":1,"usan_stem":"sal-","usan_stem_definition":"anti-inflammatory agents (salicylic acid derivatives)","indication_class":"Antimalarial,Deterrent (smoking)","withdrawn_flag":0,"NameAliasMer":"quinine","MOAclue":"Hemozoin biocrystallization inhibitor","mergeMOA":"Hemozoin biocrystallization inhibitor","t_gn_sym":"ABCB1; CYP2D6; GP9; KCNB2; KCNN4; SLC29A4","mergeTargets":"KCNN4; ABCB1; CYP2D6; GP9; KCNB2; SLC29A4","Ntar":6,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Ca2+ activated K+ channels; Cytochrome P450 - arranged by substrate type; Defective F9 activation; Defective factor IX causes hemophilia B; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Fatty acids; Formation of Fibrin Clot (Clotting Cascade); GP1b-IX-V activation signalling; Hemostasis; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of lipids; Miscellaneous substrates; Neuronal System; Phase I - Functionalization of compounds; Platelet Adhesion to exposed collagen; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Potassium Channels; SLC-mediated transmembrane transport; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K07940445","pert_iname":"quinine","canonical_smiles":"COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1","inchi_key":"LOUPRKONTZGTKE-WZBLMQSHSA-N","target":"KCNN4","MOA":"Hemozoin biocrystallization inhibitor","is_touchstone":1,"pubchem_cid":"3034034","chembl_id":"CHEMBL170","molregno":255947,"PubChem_ID":3034034,"DrugBank_ID":"DB00468","pref_name":"QUININE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2005,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1980,"availability_type":1,"usan_stem":"sal-","usan_stem_definition":"anti-inflammatory agents (salicylic acid derivatives)","indication_class":"Antimalarial,Deterrent (smoking)","withdrawn_flag":0,"NameAliasMer":"quinine","MOAclue":"Hemozoin biocrystallization inhibitor","mergeMOA":"Hemozoin biocrystallization inhibitor","t_gn_sym":"ABCB1; CYP2D6; GP9; KCNB2; KCNN4; SLC29A4","mergeTargets":"KCNN4; ABCB1; CYP2D6; GP9; KCNB2; SLC29A4","Ntar":6,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Ca2+ activated K+ channels; Cytochrome P450 - arranged by substrate type; Defective F9 activation; Defective factor IX causes hemophilia B; Defects of contact activation system (CAS) and kallikrein/kinin system (KKS); Disease; Diseases of hemostasis; Fatty acids; Formation of Fibrin Clot (Clotting Cascade); GP1b-IX-V activation signalling; Hemostasis; Intrinsic Pathway of Fibrin Clot Formation; Metabolism; Metabolism of lipids; Miscellaneous substrates; Neuronal System; Phase I - Functionalization of compounds; Platelet Adhesion to exposed collagen; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Potassium Channels; SLC-mediated transmembrane transport; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K93255255","pert_iname":"indoximod","canonical_smiles":"Cn1cc(C[C@@H](N)C(O)=O)c2ccccc12","inchi_key":"ZADWXFSZEAPBJS-SNVBAGLBSA-N","target":"IDO1","MOA":"Indoleamine 2,3-dioxygenase inhibitor","NameAliasMer":"indoximod","mergeMOA":"Indoleamine 2,3-dioxygenase inhibitor","mergeTargets":"IDO1","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of amino acids and derivatives; Tryptophan catabolism"}
{"pert_id":"BRD-K00885784","pert_iname":"canrenone","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@H]1CC[C@@]21CCC(=O)O1","inchi_key":"UJVLDDZCTMKXJK-DHNHVGITSA-N","target":"NR3C2","MOA":"Mineralocorticoid receptor antagonist","is_touchstone":0,"pubchem_cid":"7061052","NameAliasMer":"canrenone","mergeMOA":"Mineralocorticoid receptor antagonist","t_gn_sym":"GPER1","mergeTargets":"NR3C2; GPER1","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Peptide ligand-binding receptors; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A20644369","pert_iname":"canrenone","canonical_smiles":"C[C@]12CCC3C(C=CC4=CC(=O)CC[C@]34C)C1CC[C@@]21CCC(=O)O1","inchi_key":"UJVLDDZCTMKXJK-GMTJQTPWSA-N","target":"NR3C2","MOA":"Mineralocorticoid receptor antagonist","is_touchstone":0,"pubchem_cid":"7061052","NameAliasMer":"canrenone","mergeMOA":"Mineralocorticoid receptor antagonist","t_gn_sym":"GPER1","mergeTargets":"NR3C2; GPER1","Ntar":2,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Peptide ligand-binding receptors; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K04394237","pert_iname":"drospirenone","canonical_smiles":"C[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1","inchi_key":"METQSPRSQINEEU-HXCATZOESA-N","target":"NR3C2; PGR","MOA":"Mineralocorticoid receptor antagonist","NameAliasMer":"drospirenone","mergeMOA":"Mineralocorticoid receptor antagonist","t_gn_sym":"AR; NR3C2; PGR","mergeTargets":"NR3C2; PGR; AR","Ntar":3,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-A00938334","pert_iname":"drospirenone","canonical_smiles":"C[C@]12CCC3C([C@H]4C[C@H]4C4=CC(=O)CC[C@]34C)C1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1","inchi_key":"METQSPRSQINEEU-GGORKCOASA-N","target":"NR3C2; PGR","MOA":"Mineralocorticoid receptor antagonist","NameAliasMer":"drospirenone","mergeMOA":"Mineralocorticoid receptor antagonist","t_gn_sym":"AR; NR3C2; PGR","mergeTargets":"NR3C2; PGR; AR","Ntar":3,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; Deubiquitination; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transcriptional regulation by RUNX2; Ub-specific processing proteases"}
{"pert_id":"BRD-K46556543","pert_iname":"potassium-canrenoate","canonical_smiles":"C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)CCC(O)=O","inchi_key":"PBKZPPIHUVSDNM-WNHSNXHDSA-N","target":"NR3C2","MOA":"Mineralocorticoid receptor antagonist","is_touchstone":1,"pubchem_cid":"23671691","chembl_id":"CHEMBL1371200","molregno":795084,"PubChem_ID":23671691,"pref_name":"CANRENOATE POTASSIUM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1967,"availability_type":-1,"indication_class":"Aldosterone Antagonist","withdrawn_flag":0,"mechanism_of_action":"Mineralocorticoid receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"potassium-canrenoate","mergeMOA":"Mineralocorticoid receptor antagonist","mergeTargets":"NR3C2","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-A29322418","pert_iname":"potassium-canrenoate","canonical_smiles":"C[C@]12CCC3C(C=CC4=CC(=O)CC[C@]34C)C1CC[C@@]2(O)CCC(O)=O","inchi_key":"PBKZPPIHUVSDNM-GMTJQTPWSA-N","target":"NR3C2","MOA":"Mineralocorticoid receptor antagonist","is_touchstone":1,"pubchem_cid":"23671691","chembl_id":"CHEMBL1371200","molregno":795084,"PubChem_ID":23671691,"pref_name":"CANRENOATE POTASSIUM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1967,"availability_type":-1,"indication_class":"Aldosterone Antagonist","withdrawn_flag":0,"mechanism_of_action":"Mineralocorticoid receptor antagonist","action_type":"ANTAGONIST","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"potassium-canrenoate","mergeMOA":"Mineralocorticoid receptor antagonist","mergeTargets":"NR3C2","Ntar":1,"isLAD":false,"Target_pathway":"Cellular responses to stimuli; Cellular responses to stress; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Metabolism of proteins; Nuclear Receptor transcription pathway; Post-translational protein modification; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors"}
{"pert_id":"BRD-K67919934","pert_iname":"spironolactone","canonical_smiles":"CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](CC[C@@]33CCC(=O)O3)[C@H]12","inchi_key":"LXMSZDCAJNLERA-WMSBGFBQSA-N","target":"NR3C2","MOA":"Mineralocorticoid receptor antagonist","is_touchstone":0,"pubchem_cid":"11869580","NameAliasMer":"spironolactone","MOAclue":"Mineralocorticoid receptor antagonist","mergeMOA":"Mineralocorticoid receptor antagonist","t_gn_sym":"AR; CACNA1A; CACNA1B; CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CACNA2D1; CACNA2D2; CACNA2D3; CACNB1; CACNB2; CACNB3; CACNB4; CACNG1; CYP11B2; GPER1; KCNA5; KCND3; NR1I2; NR3C1; NR3C2; PGR; SCNN1A; SHBG; SRD5A1; SRD5A2; SRD5A3","mergeTargets":"NR3C2; AR; CACNA1A; CACNA1B; CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CACNA2D1; CACNA2D2; CACNA2D3; CACNB1; CACNB2; CACNB3; CACNB4; CACNG1; CYP11B2; GPER1; KCNA5; KCND3; NR1I2; NR3C1; PGR; SCNN1A; SHBG; SRD5A1; SRD5A2; SRD5A3","Ntar":31,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Adrenaline,noradrenaline inhibits insulin secretion; Androgen biosynthesis; Asparagine N-linked glycosylation; Axon guidance; Biological oxidations; Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; Cardiac conduction; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Defective CYP11B2 causes CMO-1 deficiency; Defective SRD5A3 causes SRD5A3-CDG (CDG-1q) and KHRZ; Deubiquitination; Developmental Biology; Disease; Diseases associated with glycosylation precursor biosynthesis; Diseases of glycosylation; Diseases of metabolism; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Integration of energy metabolism; Ion channel transport; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; PTK6 Expression; Peptide ligand-binding receptors; Phase 0 - rapid depolarisation; Phase 1 - inactivation of fast Na+ channels; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Post-translational protein modification; Potassium Channels; Potential therapeutics for SARS; Presynaptic depolarization and calcium channel opening; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Regulation of insulin secretion; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Stimuli-sensing channels; Synthesis of Dolichyl-phosphate; Synthesis of substrates in N-glycan biosythesis; Transcriptional regulation by RUNX2; Transmission across Chemical Synapses; Transport of small molecules; Ub-specific processing proteases; Voltage gated Potassium channels"}
{"pert_id":"BRD-K90027355","pert_iname":"spironolactone","canonical_smiles":"CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]33CCC(=O)O3)[C@H]12","inchi_key":"LXMSZDCAJNLERA-ZHYRCANASA-N","target":"NR3C2","MOA":"Mineralocorticoid receptor antagonist","is_touchstone":0,"pubchem_cid":"11869580","NameAliasMer":"spironolactone","MOAclue":"Mineralocorticoid receptor antagonist","mergeMOA":"Mineralocorticoid receptor antagonist","t_gn_sym":"AR; CACNA1A; CACNA1B; CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CACNA2D1; CACNA2D2; CACNA2D3; CACNB1; CACNB2; CACNB3; CACNB4; CACNG1; CYP11B2; GPER1; KCNA5; KCND3; NR1I2; NR3C1; NR3C2; PGR; SCNN1A; SHBG; SRD5A1; SRD5A2; SRD5A3","mergeTargets":"NR3C2; AR; CACNA1A; CACNA1B; CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CACNA2D1; CACNA2D2; CACNA2D3; CACNB1; CACNB2; CACNB3; CACNB4; CACNG1; CYP11B2; GPER1; KCNA5; KCND3; NR1I2; NR3C1; PGR; SCNN1A; SHBG; SRD5A1; SRD5A2; SRD5A3","Ntar":31,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Adrenaline,noradrenaline inhibits insulin secretion; Androgen biosynthesis; Asparagine N-linked glycosylation; Axon guidance; Biological oxidations; Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; Cardiac conduction; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Defective CYP11B2 causes CMO-1 deficiency; Defective SRD5A3 causes SRD5A3-CDG (CDG-1q) and KHRZ; Deubiquitination; Developmental Biology; Disease; Diseases associated with glycosylation precursor biosynthesis; Diseases of glycosylation; Diseases of metabolism; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Integration of energy metabolism; Ion channel transport; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; PTK6 Expression; Peptide ligand-binding receptors; Phase 0 - rapid depolarisation; Phase 1 - inactivation of fast Na+ channels; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Post-translational protein modification; Potassium Channels; Potential therapeutics for SARS; Presynaptic depolarization and calcium channel opening; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Regulation of insulin secretion; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Stimuli-sensing channels; Synthesis of Dolichyl-phosphate; Synthesis of substrates in N-glycan biosythesis; Transcriptional regulation by RUNX2; Transmission across Chemical Synapses; Transport of small molecules; Ub-specific processing proteases; Voltage gated Potassium channels"}
{"pert_id":"BRD-A97808748","pert_iname":"spironolactone","canonical_smiles":"CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]33CCC(=O)O3)C12","inchi_key":"LXMSZDCAJNLERA-SRFJPPJVSA-N","target":"NR3C2","MOA":"Mineralocorticoid receptor antagonist","is_touchstone":0,"pubchem_cid":"11869580","NameAliasMer":"spironolactone","MOAclue":"Mineralocorticoid receptor antagonist","mergeMOA":"Mineralocorticoid receptor antagonist","t_gn_sym":"AR; CACNA1A; CACNA1B; CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CACNA2D1; CACNA2D2; CACNA2D3; CACNB1; CACNB2; CACNB3; CACNB4; CACNG1; CYP11B2; GPER1; KCNA5; KCND3; NR1I2; NR3C1; NR3C2; PGR; SCNN1A; SHBG; SRD5A1; SRD5A2; SRD5A3","mergeTargets":"NR3C2; AR; CACNA1A; CACNA1B; CACNA1C; CACNA1D; CACNA1F; CACNA1G; CACNA1H; CACNA1I; CACNA1S; CACNA2D1; CACNA2D2; CACNA2D3; CACNB1; CACNB2; CACNB3; CACNB4; CACNG1; CYP11B2; GPER1; KCNA5; KCND3; NR1I2; NR3C1; PGR; SCNN1A; SHBG; SRD5A1; SRD5A2; SRD5A3","Ntar":31,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Adrenaline,noradrenaline inhibits insulin secretion; Androgen biosynthesis; Asparagine N-linked glycosylation; Axon guidance; Biological oxidations; Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide, LLO) and transfer to a nascent protein; Cardiac conduction; Cellular responses to stimuli; Cellular responses to stress; Circadian Clock; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Defective CYP11B2 causes CMO-1 deficiency; Defective SRD5A3 causes SRD5A3-CDG (CDG-1q) and KHRZ; Deubiquitination; Developmental Biology; Disease; Diseases associated with glycosylation precursor biosynthesis; Diseases of glycosylation; Diseases of metabolism; ESR-mediated signaling; Endogenous sterols; Estrogen-dependent gene expression; FOXO-mediated transcription; FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes; G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Infectious disease; Integration of energy metabolism; Ion channel transport; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; Muscle contraction; NCAM signaling for neurite out-growth; NCAM1 interactions; Nervous system development; Neuronal System; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; PTK6 Expression; Peptide ligand-binding receptors; Phase 0 - rapid depolarisation; Phase 1 - inactivation of fast Na+ channels; Phase 2 - plateau phase; Phase I - Functionalization of compounds; Post-translational protein modification; Potassium Channels; Potential therapeutics for SARS; Presynaptic depolarization and calcium channel opening; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of RUNX2 expression and activity; Regulation of insulin secretion; SARS-CoV Infections; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Signal Transduction; Signaling by ERBB4; Signaling by GPCR; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Stimuli-sensing channels; Synthesis of Dolichyl-phosphate; Synthesis of substrates in N-glycan biosythesis; Transcriptional regulation by RUNX2; Transmission across Chemical Synapses; Transport of small molecules; Ub-specific processing proteases; Voltage gated Potassium channels"}
{"pert_id":"BRD-K36859431","pert_iname":"sapropterin","canonical_smiles":"C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)nc(O)c2N1","inchi_key":"FNKQXYHWGSIFBK-RPDRRWSUSA-N","target":"PAH; TH","MOA":"Phenylalanine 4-hydroxylase stimulant","NameAliasMer":"sapropterin","mergeMOA":"Phenylalanine 4-hydroxylase stimulant","t_gn_sym":"AGMO; GCH1; NOS3; PAH; QDPR; SPR; TH; TPH1; TPH2","mergeTargets":"PAH; TH; AGMO; GCH1; NOS3; QDPR; SPR; TPH1; TPH2","Ntar":9,"isLAD":false,"Target_pathway":"Catecholamine biosynthesis; Disease; Diseases of metabolism; ESR-mediated signaling; Extra-nuclear estrogen signaling; Hemostasis; Immune System; Innate Immune System; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of cofactors; Metabolism of lipids; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; NGF-stimulated transcription; NOSIP mediated eNOS trafficking; NOSTRIN mediated eNOS trafficking; Nitric oxide stimulates guanylate cyclase; Nuclear Events (kinase and transcription factor activation); Phenylalanine and tyrosine metabolism; Phenylalanine metabolism; Phenylketonuria; Platelet homeostasis; ROS and RNS production in phagocytes; Serotonin and melatonin biosynthesis; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Triglyceride biosynthesis; Triglyceride metabolism; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; eNOS activation"}
{"pert_id":"BRD-K90195324","pert_iname":"bazedoxifene","canonical_smiles":"Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12","inchi_key":"UCJGJABZCDBEDK-UHFFFAOYSA-N","target":"ESR1","MOA":"Selective estrogen receptor modulator","NameAliasMer":"bazedoxifene","mergeMOA":"Selective estrogen receptor modulator","t_gn_sym":"ESR2","mergeTargets":"ESR1; ESR2","Ntar":2,"isLAD":false,"Target_pathway":"Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-A53077924","pert_iname":"tianeptine","canonical_smiles":"CN1c2ccccc2C(NCCCCCCC(O)=O)c2ccc(Cl)cc2S1(=O)=O","inchi_key":"JICJBGPOMZQUBB-UHFFFAOYSA-N","target":"OPRD1; OPRK1; OPRM1; SLC6A4","MOA":"Selective serotonin reuptake enhancer","is_touchstone":1,"pubchem_cid":"68870","chembl_id":"CHEMBL1289110","molregno":715513,"PubChem_ID":68870,"DrugBank_ID":"DB09289","pref_name":"TIANEPTINE","max_phase":3,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"tianeptine","MOAclue":"Selective serotonin reuptake enhancer (SSRE)","mergeMOA":"Selective serotonin reuptake enhancer; Selective serotonin reuptake enhancer (SSRE)","t_gn_sym":"DRD3; GRIA1; OPRM1; SLC6A4","mergeTargets":"OPRD1; OPRK1; OPRM1; SLC6A4; DRD3; GRIA1","Ntar":6,"isLAD":false,"Target_pathway":"Activation of AMPA receptors; Activation of NMDA receptors and postsynaptic events; Amine ligand-binding receptors; Asparagine N-linked glycosylation; COPII-mediated vesicle transport; Cargo concentration in the ER; Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; Dopamine receptors; ER to Golgi Anterograde Transport; G alpha (i) signalling events; G-protein activation; GPCR downstream signalling; GPCR ligand binding; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; Immune System; Interleukin-4 and Interleukin-13 signaling; Long-term potentiation; MECP2 regulates neuronal receptors and channels; Membrane Trafficking; Metabolism of proteins; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Peptide ligand-binding receptors; Post NMDA receptor activation events; Post-translational protein modification; Protein-protein interactions at synapses; RNA Polymerase II Transcription; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Synaptic adhesion-like molecules; Trafficking of AMPA receptors; Trafficking of GluR2-containing AMPA receptors; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport to the Golgi and subsequent modification; Unblocking of NMDA receptors, glutamate binding and activation; Vesicle-mediated transport"}
{"pert_id":"BRD-K74402642","pert_iname":"NSC-632839","canonical_smiles":"Cc1ccc(/C=C/2CNC/C(=C/c3ccc(C)cc3)/C2=O)cc1","inchi_key":"PKCYYPHSCUSQDK-UHWBUFEVSA-N","target":"SENP2; USP1; USP7; USP2","MOA":"Ubiquitin specific protease inhibitor","is_touchstone":0,"pubchem_cid":"6477762","chembl_id":"CHEMBL1433926","molregno":857810,"PubChem_ID":6477762,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NSC-632839","MOAclue":"Ubiquitin specific protease inhibitor","mergeMOA":"Ubiquitin specific protease inhibitor","t_gn_sym":"SENP2; USP1; USP2; USP7","mergeTargets":"SENP2; USP1; USP7; USP2","Ntar":4,"isLAD":false,"Target_pathway":"DNA Damage Bypass; DNA Repair; Death Receptor Signalling; Deubiquitination; Dual incision in TC-NER; Fanconi Anemia Pathway; Formation of TC-NER Pre-Incision Complex; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Nucleotide Excision Repair; PIP3 activates AKT signaling; PTEN Regulation; Post-translational protein modification; Processing and activation of SUMO; Protein ubiquitination; RNA Polymerase II Transcription; Recognition of DNA damage by PCNA-containing replication complex; Regulation of PTEN localization; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SUMO is proteolytically processed; SUMOylation; Signal Transduction; Synthesis of active ubiquitin: roles of E1 and E2 enzymes; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Ub-specific processing proteases"}
{"pert_id":"BRD-K37392901","pert_iname":"NSC-632839","canonical_smiles":"Cc1ccc(C=C2CNCC(=Cc3ccc(C)cc3)C2=O)cc1","inchi_key":"PKCYYPHSCUSQDK-UHFFFAOYSA-N","target":"SENP2; USP1; USP7; USP2","MOA":"Ubiquitin specific protease inhibitor","is_touchstone":0,"pubchem_cid":"6477762","chembl_id":"CHEMBL1433926","molregno":857810,"PubChem_ID":6477762,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NSC-632839","MOAclue":"Ubiquitin specific protease inhibitor","mergeMOA":"Ubiquitin specific protease inhibitor","t_gn_sym":"SENP2; USP1; USP2; USP7","mergeTargets":"SENP2; USP1; USP7; USP2","Ntar":4,"isLAD":false,"Target_pathway":"DNA Damage Bypass; DNA Repair; Death Receptor Signalling; Deubiquitination; Dual incision in TC-NER; Fanconi Anemia Pathway; Formation of TC-NER Pre-Incision Complex; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Nucleotide Excision Repair; PIP3 activates AKT signaling; PTEN Regulation; Post-translational protein modification; Processing and activation of SUMO; Protein ubiquitination; RNA Polymerase II Transcription; Recognition of DNA damage by PCNA-containing replication complex; Regulation of PTEN localization; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SUMO is proteolytically processed; SUMOylation; Signal Transduction; Synthesis of active ubiquitin: roles of E1 and E2 enzymes; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Ub-specific processing proteases"}
{"pert_id":"BRD-K81197548","pert_iname":"NSC-632839","canonical_smiles":"Cc1ccc(cc1)C=C1/CNCC(C1=O)=C/c1ccc(C)cc1","inchi_key":"PKCYYPHSCUSQDK-AYKLPDECSA-N","target":"SENP2; USP1; USP7; USP2","MOA":"Ubiquitin specific protease inhibitor","is_touchstone":0,"pubchem_cid":"6477762","chembl_id":"CHEMBL1433926","molregno":857810,"PubChem_ID":6477762,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"NSC-632839","MOAclue":"Ubiquitin specific protease inhibitor","mergeMOA":"Ubiquitin specific protease inhibitor","t_gn_sym":"SENP2; USP1; USP2; USP7","mergeTargets":"SENP2; USP1; USP7; USP2","Ntar":4,"isLAD":false,"Target_pathway":"DNA Damage Bypass; DNA Repair; Death Receptor Signalling; Deubiquitination; Dual incision in TC-NER; Fanconi Anemia Pathway; Formation of TC-NER Pre-Incision Complex; Gap-filling DNA repair synthesis and ligation in TC-NER; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; Metabolism of proteins; Nucleotide Excision Repair; PIP3 activates AKT signaling; PTEN Regulation; Post-translational protein modification; Processing and activation of SUMO; Protein ubiquitination; RNA Polymerase II Transcription; Recognition of DNA damage by PCNA-containing replication complex; Regulation of PTEN localization; Regulation of TNFR1 signaling; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; SUMO is proteolytically processed; SUMOylation; Signal Transduction; Synthesis of active ubiquitin: roles of E1 and E2 enzymes; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; Transcription-Coupled Nucleotide Excision Repair (TC-NER); Transcriptional Regulation by TP53; Ub-specific processing proteases"}
{"pert_id":"BRD-K60240222","pert_iname":"carglumic-acid","canonical_smiles":"NC(=O)N[C@@H](CCC(O)=O)C(O)=O","inchi_key":"LCQLHJZYVOQKHU-VKHMYHEASA-N","target":"CPS1","MOA":"Carbamoyl phosphate synthase activator","NameAliasMer":"carglumic-acid","mergeMOA":"Carbamoyl phosphate synthase activator","mergeTargets":"CPS1","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of amino acids and derivatives; Urea cycle"}
{"pert_id":"BRD-K83636919","pert_iname":"entacapone","canonical_smiles":"CCN(CC)C(=O)C(C#N)=Cc1cc(O)c(O)c(c1)[N+]([O-])=O","inchi_key":"JRURYQJSLYLRLN-BJMVGYQFSA-N","target":"COMT","MOA":"Catechol O methyltransferase inhibitor","is_touchstone":1,"pubchem_cid":"5281081","chembl_id":"CHEMBL953","molregno":92412,"PubChem_ID":5281081,"DrugBank_ID":"DB00494","pref_name":"ENTACAPONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"usan_stem":"-capone","usan_stem_definition":"catechol-O-methyltransferase (COMT) inhibitors","indication_class":"Antidyskinetic","withdrawn_flag":0,"mechanism_of_action":"Catechol O-methyltransferase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"entacapone","MOAclue":"Catechol O methyltransferase inhibitor","mergeMOA":"Catechol O methyltransferase inhibitor; Catechol O-methyltransferase inhibitor","t_gn_sym":"COMT; LRTOMT","mergeTargets":"COMT; LRTOMT","Ntar":2,"isLAD":false,"Target_pathway":"Biological oxidations; Disease; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Infectious disease; Metabolism; Methylation; Neuronal System; Neurotransmitter clearance; Phase II - Conjugation of compounds; Potential therapeutics for SARS; SARS-CoV Infections; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K92977333","pert_iname":"entacapone","canonical_smiles":"CCN(CC)C(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C#N","inchi_key":"JRURYQJSLYLRLN-UHFFFAOYSA-N","target":"COMT","MOA":"Catechol O methyltransferase inhibitor","is_touchstone":1,"pubchem_cid":"5281081","chembl_id":"CHEMBL953","molregno":92412,"PubChem_ID":5281081,"DrugBank_ID":"DB00494","pref_name":"ENTACAPONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1999,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"usan_stem":"-capone","usan_stem_definition":"catechol-O-methyltransferase (COMT) inhibitors","indication_class":"Antidyskinetic","withdrawn_flag":0,"mechanism_of_action":"Catechol O-methyltransferase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"entacapone","MOAclue":"Catechol O methyltransferase inhibitor","mergeMOA":"Catechol O methyltransferase inhibitor; Catechol O-methyltransferase inhibitor","t_gn_sym":"COMT; LRTOMT","mergeTargets":"COMT; LRTOMT","Ntar":2,"isLAD":false,"Target_pathway":"Biological oxidations; Disease; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Infectious disease; Metabolism; Methylation; Neuronal System; Neurotransmitter clearance; Phase II - Conjugation of compounds; Potential therapeutics for SARS; SARS-CoV Infections; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K31023358","pert_iname":"purpurogallin","canonical_smiles":"Oc1cc2cccc(O)c(=O)c2c(O)c1O","inchi_key":"WDGFFVCWBZVLCE-UHFFFAOYSA-N","target":"BCL2L1","MOA":"Catechol O methyltransferase inhibitor","is_touchstone":0,"pubchem_cid":"5281571","NameAliasMer":"purpurogallin","mergeMOA":"Catechol O methyltransferase inhibitor","mergeTargets":"BCL2L1","Ntar":1,"isLAD":false,"Target_pathway":"Apoptosis; BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members; Cytokine Signaling in Immune system; Disease; Diseases of signal transduction by growth factor receptors and second messengers; FLT3 signaling in disease; Immune System; Inflammasomes; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; Intrinsic Pathway for Apoptosis; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; STAT5 activation downstream of FLT3 ITD mutants; Signal Transduction; Signaling by FLT3 ITD and TKD mutants; Signaling by Interleukins; The NLRP1 inflammasome"}
{"pert_id":"BRD-K10852020","pert_iname":"tolcapone","canonical_smiles":"Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O","inchi_key":"MIQPIUSUKVNLNT-UHFFFAOYSA-N","target":"COMT","MOA":"Catechol O methyltransferase inhibitor","is_touchstone":1,"pubchem_cid":"4659569","chembl_id":"CHEMBL1324","molregno":267825,"PubChem_ID":4659569,"DrugBank_ID":"DB00323","pref_name":"TOLCAPONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1998,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1993,"availability_type":1,"usan_stem":"-capone","usan_stem_definition":"catechol-O-methyltransferase (COMT) inhibitors","indication_class":"Antiparkinsonian","withdrawn_flag":1,"mechanism_of_action":"Catechol O-methyltransferase inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"tolcapone","MOAclue":"Catechol O methyltransferase inhibitor","mergeMOA":"Catechol O methyltransferase inhibitor; Catechol O-methyltransferase inhibitor","t_gn_sym":"COMT; TTR","mergeTargets":"COMT; TTR","Ntar":2,"isLAD":false,"Target_pathway":"Amyloid fiber formation; Biological oxidations; Disease; Diseases associated with visual transduction; Diseases of the neuronal system; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Extracellular matrix organization; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of proteins; Metabolism of vitamins and cofactors; Methylation; Neuronal System; Neurotransmitter clearance; Neutrophil degranulation; Non-integrin membrane-ECM interactions; Phase II - Conjugation of compounds; Potential therapeutics for SARS; Retinoid cycle disease events; Retinoid metabolism and transport; SARS-CoV Infections; Sensory Perception; The canonical retinoid cycle in rods (twilight vision); Transmission across Chemical Synapses; Visual phototransduction"}
{"pert_id":"BRD-K51018020","pert_iname":"VAMA-37","canonical_smiles":"Oc1cc(ccc1C(=O)c2ccccc2)N3CCOCC3","inchi_key":"FALILNHGILFDLC-UHFFFAOYSA-N","target":"PRKDC","MOA":"DNA dependent protein kinase inhibitor","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"VAMA-37","MOAclue":"DNA dependent protein kinase inhibitor","mergeMOA":"DNA dependent protein kinase inhibitor","t_gn_sym":"PRKDC","mergeTargets":"PRKDC","Ntar":1,"isLAD":false,"Target_pathway":"Cytosolic sensors of pathogen-associated DNA; DNA Double-Strand Break Repair; DNA Repair; E3 ubiquitin ligases ubiquitinate target proteins; IRF3-mediated induction of type I IFN; Immune System; Innate Immune System; Metabolism of proteins; Nonhomologous End-Joining (NHEJ); Post-translational protein modification; Protein ubiquitination; STING mediated induction of host immune responses"}
{"pert_id":"BRD-K96123349","pert_iname":"brequinar","canonical_smiles":"Cc1c(nc2ccc(F)cc2c1C(O)=O)-c1ccc(cc1)-c1ccccc1F","inchi_key":"PHEZJEYUWHETKO-UHFFFAOYSA-N","target":"DHODH","MOA":"Dihydroorotate dehydrogenase inhibitor","NameAliasMer":"brequinar","mergeMOA":"Dihydroorotate dehydrogenase inhibitor","t_gn_sym":"DHODH","mergeTargets":"DHODH","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of nucleotides; Nucleobase biosynthesis; Pyrimidine biosynthesis"}
{"pert_id":"BRD-K40797222","pert_iname":"SC-12267","canonical_smiles":"COc1cccc(c1)-c1ccc(NC(=O)C2=C(CCC2)C(O)=O)c(F)c1","inchi_key":"XPRDUGXOWVXZLL-UHFFFAOYSA-N","target":"DHODH; IL17A","MOA":"Dihydroorotate dehydrogenase inhibitor","NameAliasMer":"SC-12267","mergeMOA":"Dihydroorotate dehydrogenase inhibitor","mergeTargets":"DHODH; IL17A","Ntar":2,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Immune System; Interleukin-17 signaling; Interleukin-4 and Interleukin-13 signaling; Metabolism; Metabolism of nucleotides; Nucleobase biosynthesis; Pyrimidine biosynthesis; Signaling by Interleukins"}
{"pert_id":"BRD-A42699921","pert_iname":"teriflunomide","canonical_smiles":"CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F","inchi_key":"NABQBYDEMLGCEO-UHFFFAOYSA-N","target":"DHODH","MOA":"Dihydroorotate dehydrogenase inhibitor","NameAliasMer":"teriflunomide","mergeMOA":"Dihydroorotate dehydrogenase inhibitor","t_gn_sym":"DHODH","mergeTargets":"DHODH","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of nucleotides; Nucleobase biosynthesis; Pyrimidine biosynthesis"}
{"pert_id":"BRD-K68532323","pert_iname":"SB-743921","canonical_smiles":"CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1oc2cc(Cl)ccc2c(=O)c1Cc1ccccc1","inchi_key":"PGXYIBJJCLWJST-MUUNZHRXSA-N","target":"KIF11","MOA":"Kinesin-like spindle protein inhibitor","NameAliasMer":"SB-743921","mergeMOA":"Kinesin-like spindle protein inhibitor","mergeTargets":"KIF11","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; COPI-dependent Golgi-to-ER retrograde traffic; Factors involved in megakaryocyte development and platelet production; Golgi-to-ER retrograde transport; Hemostasis; Immune System; Intra-Golgi and retrograde Golgi-to-ER traffic; Kinesins; MHC class II antigen presentation; Membrane Trafficking; Vesicle-mediated transport"}
{"pert_id":"BRD-K70301876","pert_iname":"escitalopram","canonical_smiles":"CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1","inchi_key":"WSEQXVZVJXJVFP-FQEVSTJZSA-N","target":"SLC6A4","MOA":"Selective serotonin reuptake inhibitor","is_touchstone":1,"pubchem_cid":"146570","chembl_id":"CHEMBL1508","molregno":421007,"PubChem_ID":146570,"DrugBank_ID":"DB01175","pref_name":"ESCITALOPRAM","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2002,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2000,"availability_type":1,"withdrawn_flag":0,"NameAliasMer":"escitalopram","MOAclue":"Selective serotonin reuptake inhibitor (SSRI)","mergeMOA":"Selective serotonin reuptake inhibitor; Selective serotonin reuptake inhibitor (SSRI)","t_gn_sym":"ADRA1A; CHRM1; HRH1; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"SLC6A4; ADRA1A; CHRM1; HRH1; SLC6A2; SLC6A3","Ntar":6,"isLAD":false,"Target_pathway":"Adrenoceptors; Amine ligand-binding receptors; Class A/1 (Rhodopsin-like receptors); Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine clearance from the synaptic cleft; G alpha (12/13) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Histamine receptors; Muscarinic acetylcholine receptors; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin clearance from the synaptic cleft; Signal Transduction; Signaling by GPCR; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A31159102","pert_iname":"fluoxetine","canonical_smiles":"CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1","inchi_key":"RTHCYVBBDHJXIQ-UHFFFAOYSA-N","target":"SLC6A4","MOA":"Selective serotonin reuptake inhibitor","is_touchstone":1,"pubchem_cid":"3386","chembl_id":"CHEMBL41","molregno":2223,"PubChem_ID":3386,"DrugBank_ID":"DB00472","pref_name":"FLUOXETINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1987,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":1,"usan_stem":"-oxetine","usan_stem_definition":"antidepressants (fluoxetine type)","indication_class":"Antidepressant","withdrawn_flag":0,"NameAliasMer":"fluoxetine","MOAclue":"Selective serotonin reuptake inhibitor (SSRI)","mergeMOA":"Selective serotonin reuptake inhibitor; Selective serotonin reuptake inhibitor (SSRI)","t_gn_sym":"ANO1; CHRNA2; CHRNA3; CHRNB4; CKS1B; CYP2C9; HTR2B; KCNH2; SLC6A4","mergeTargets":"SLC6A4; ANO1; CHRNA2; CHRNA3; CHRNB4; CKS1B; CYP2C9; HTR2B; KCNH2","Ntar":9,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Amine ligand-binding receptors; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Cell Cycle; Cell Cycle, Mitotic; Class A/1 (Rhodopsin-like receptors); Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; G alpha (q) signalling events; G1 Phase; G1/S Transition; GPCR downstream signalling; GPCR ligand binding; Highly calcium permeable nicotinic acetylcholine receptors; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Highly sodium permeable postsynaptic acetylcholine nicotinic receptors; Immune System; Innate Immune System; Ion channel transport; Metabolism; Metabolism of lipids; Mitotic G1 phase and G1/S transition; Muscle contraction; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Neutrophil degranulation; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Postsynaptic nicotinic acetylcholine receptors; Potassium Channels; Presynaptic nicotinic acetylcholine receptors; S Phase; SCF(Skp2)-mediated degradation of p27/p21; Serotonin clearance from the synaptic cleft; Serotonin receptors; Signal Transduction; Signaling by GPCR; Stimuli-sensing channels; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transmission across Chemical Synapses; Transport of small molecules; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K53517854","pert_iname":"fluvoxamine","canonical_smiles":"COCCCCC(c1ccc(cc1)C(F)(F)F)=N/OCCN","inchi_key":"CJOFXWAVKWHTFT-XSFVSMFZSA-N","target":"SLC6A4","MOA":"Selective serotonin reuptake inhibitor","is_touchstone":0,"pubchem_cid":"5361192","chembl_id":"CHEMBL1314286","molregno":738170,"PubChem_ID":5361192,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fluvoxamine","MOAclue":"Selective serotonin reuptake inhibitor (SSRI)","mergeMOA":"Selective serotonin reuptake inhibitor; Selective serotonin reuptake inhibitor (SSRI)","t_gn_sym":"CYP2C9; CYP46A1; KCNH2; SLC6A4","mergeTargets":"SLC6A4; CYP2C9; CYP46A1; KCNH2","Ntar":4,"isLAD":true,"Target_pathway":"Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Endogenous sterols; Fatty acid metabolism; Metabolism; Metabolism of lipids; Metabolism of steroids; Muscle contraction; Neuronal System; Neurotransmitter clearance; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Potassium Channels; Serotonin clearance from the synaptic cleft; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transmission across Chemical Synapses; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K31534764","pert_iname":"fluvoxamine","canonical_smiles":"COCCCCC(c1ccc(cc1)C(F)(F)F)=NOCCN","inchi_key":"CJOFXWAVKWHTFT-ZHZULCJRSA-N","target":"SLC6A4","MOA":"Selective serotonin reuptake inhibitor","is_touchstone":0,"pubchem_cid":"5361192","chembl_id":"CHEMBL1314286","molregno":738170,"PubChem_ID":5361192,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fluvoxamine","MOAclue":"Selective serotonin reuptake inhibitor (SSRI)","mergeMOA":"Selective serotonin reuptake inhibitor; Selective serotonin reuptake inhibitor (SSRI)","t_gn_sym":"CYP2C9; CYP46A1; KCNH2; SLC6A4","mergeTargets":"SLC6A4; CYP2C9; CYP46A1; KCNH2","Ntar":4,"isLAD":true,"Target_pathway":"Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Endogenous sterols; Fatty acid metabolism; Metabolism; Metabolism of lipids; Metabolism of steroids; Muscle contraction; Neuronal System; Neurotransmitter clearance; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Potassium Channels; Serotonin clearance from the synaptic cleft; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transmission across Chemical Synapses; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K72676686","pert_iname":"fluvoxamine","canonical_smiles":"COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F","inchi_key":"CJOFXWAVKWHTFT-UHFFFAOYSA-N","target":"SLC6A4","MOA":"Selective serotonin reuptake inhibitor","is_touchstone":0,"pubchem_cid":"5361192","chembl_id":"CHEMBL1314286","molregno":738170,"PubChem_ID":5361192,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fluvoxamine","MOAclue":"Selective serotonin reuptake inhibitor (SSRI)","mergeMOA":"Selective serotonin reuptake inhibitor; Selective serotonin reuptake inhibitor (SSRI)","t_gn_sym":"CYP2C9; CYP46A1; KCNH2; SLC6A4","mergeTargets":"SLC6A4; CYP2C9; CYP46A1; KCNH2","Ntar":4,"isLAD":true,"Target_pathway":"Arachidonic acid metabolism; Bile acid and bile salt metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cardiac conduction; Cytochrome P450 - arranged by substrate type; Endogenous sterols; Fatty acid metabolism; Metabolism; Metabolism of lipids; Metabolism of steroids; Muscle contraction; Neuronal System; Neurotransmitter clearance; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Potassium Channels; Serotonin clearance from the synaptic cleft; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of bile acids and bile salts; Synthesis of bile acids and bile salts via 24-hydroxycholesterol; Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transmission across Chemical Synapses; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K19277754","pert_iname":"paroxetine","canonical_smiles":"CN1CC[C@H]([C@H](COc2ccc3OCOc3c2)C1)c1ccc(F)cc1","inchi_key":"MOJZPKOBKCXNKG-YJBOKZPZSA-N","target":"SLC6A4","MOA":"Selective serotonin reuptake inhibitor","is_touchstone":0,"pubchem_cid":"9951025","NameAliasMer":"paroxetine","MOAclue":"Selective serotonin reuptake inhibitor (SSRI)","mergeMOA":"Selective serotonin reuptake inhibitor; Selective serotonin reuptake inhibitor (SSRI)","t_gn_sym":"ADRBK1; CHRM1; CHRM4; CHRM5; CYP2B6; GNG2; GNG4; GRK1; SLC6A2; SLC6A4","mergeTargets":"SLC6A4; ADRBK1; CHRM1; CHRM4; CHRM5; CYP2B6; GNG2; GNG4; GRK1; SLC6A2","Ntar":10,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ADP signalling through P2Y purinoceptor 1; ADP signalling through P2Y purinoceptor 12; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Activation of kainate receptors upon glutamate binding; Adrenaline,noradrenaline inhibits insulin secretion; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Beta-catenin independent WNT signaling; Biological oxidations; CYP2E1 reactions; Ca2+ pathway; Chaperonin-mediated protein folding; Class A/1 (Rhodopsin-like receptors); Class B/2 (Secretin family receptors); Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding; Cytochrome P450 - arranged by substrate type; Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; ESR-mediated signaling; Extra-nuclear estrogen signaling; Fatty acids; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G beta:gamma signalling through BTK; G beta:gamma signalling through CDC42; G beta:gamma signalling through PI3Kgamma; G beta:gamma signalling through PLC beta; G protein gated Potassium channels; G-protein activation; G-protein beta:gamma signalling; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucagon-type ligand receptors; Hemostasis; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Inwardly rectifying K+ channels; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet homeostasis; Potassium Channels; Presynaptic function of Kainate receptors; Prostacyclin signalling through prostacyclin receptor; Protein folding; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Sensory Perception; Serotonin clearance from the synaptic cleft; Signal Transduction; Signal amplification; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by WNT; The phototransduction cascade; Thrombin signalling through proteinase activated receptors (PARs); Thromboxane signalling through TP receptor; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K37991163","pert_iname":"paroxetine","canonical_smiles":"Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1","inchi_key":"AHOUBRCZNHFOSL-YOEHRIQHSA-N","target":"SLC6A4","MOA":"Selective serotonin reuptake inhibitor","is_touchstone":0,"pubchem_cid":"9951025","NameAliasMer":"paroxetine","MOAclue":"Selective serotonin reuptake inhibitor (SSRI)","mergeMOA":"Selective serotonin reuptake inhibitor; Selective serotonin reuptake inhibitor (SSRI)","t_gn_sym":"ADRBK1; CHRM1; CHRM4; CHRM5; CYP2B6; GNG2; GNG4; GRK1; SLC6A2; SLC6A4","mergeTargets":"SLC6A4; ADRBK1; CHRM1; CHRM4; CHRM5; CYP2B6; GNG2; GNG4; GRK1; SLC6A2","Ntar":10,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ADP signalling through P2Y purinoceptor 1; ADP signalling through P2Y purinoceptor 12; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Activation of kainate receptors upon glutamate binding; Adrenaline,noradrenaline inhibits insulin secretion; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Beta-catenin independent WNT signaling; Biological oxidations; CYP2E1 reactions; Ca2+ pathway; Chaperonin-mediated protein folding; Class A/1 (Rhodopsin-like receptors); Class B/2 (Secretin family receptors); Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding; Cytochrome P450 - arranged by substrate type; Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; ESR-mediated signaling; Extra-nuclear estrogen signaling; Fatty acids; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G beta:gamma signalling through BTK; G beta:gamma signalling through CDC42; G beta:gamma signalling through PI3Kgamma; G beta:gamma signalling through PLC beta; G protein gated Potassium channels; G-protein activation; G-protein beta:gamma signalling; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucagon-type ligand receptors; Hemostasis; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Inwardly rectifying K+ channels; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet homeostasis; Potassium Channels; Presynaptic function of Kainate receptors; Prostacyclin signalling through prostacyclin receptor; Protein folding; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Sensory Perception; Serotonin clearance from the synaptic cleft; Signal Transduction; Signal amplification; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by WNT; The phototransduction cascade; Thrombin signalling through proteinase activated receptors (PARs); Thromboxane signalling through TP receptor; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-A62326914","pert_iname":"paroxetine","canonical_smiles":"Fc1ccc(cc1)C2CCNCC2COc3ccc4OCOc4c3","inchi_key":"AHOUBRCZNHFOSL-UHFFFAOYSA-N","target":"SLC6A4","MOA":"Selective serotonin reuptake inhibitor","is_touchstone":0,"pubchem_cid":"9951025","NameAliasMer":"paroxetine","MOAclue":"Selective serotonin reuptake inhibitor (SSRI)","mergeMOA":"Selective serotonin reuptake inhibitor; Selective serotonin reuptake inhibitor (SSRI)","t_gn_sym":"ADRBK1; CHRM1; CHRM4; CHRM5; CYP2B6; GNG2; GNG4; GRK1; SLC6A2; SLC6A4","mergeTargets":"SLC6A4; ADRBK1; CHRM1; CHRM4; CHRM5; CYP2B6; GNG2; GNG4; GRK1; SLC6A2","Ntar":10,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; ADP signalling through P2Y purinoceptor 1; ADP signalling through P2Y purinoceptor 12; Activation of G protein gated Potassium channels; Activation of GABAB receptors; Activation of kainate receptors upon glutamate binding; Adrenaline,noradrenaline inhibits insulin secretion; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Aquaporin-mediated transport; Beta-catenin independent WNT signaling; Biological oxidations; CYP2E1 reactions; Ca2+ pathway; Chaperonin-mediated protein folding; Class A/1 (Rhodopsin-like receptors); Class B/2 (Secretin family receptors); Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding; Cytochrome P450 - arranged by substrate type; Defective SLC6A2 causes orthostatic intolerance (OI); Disease; Disorders of transmembrane transporters; ESR-mediated signaling; Extra-nuclear estrogen signaling; Fatty acids; G alpha (12/13) signalling events; G alpha (i) signalling events; G alpha (q) signalling events; G alpha (s) signalling events; G alpha (z) signalling events; G beta:gamma signalling through BTK; G beta:gamma signalling through CDC42; G beta:gamma signalling through PI3Kgamma; G beta:gamma signalling through PLC beta; G protein gated Potassium channels; G-protein activation; G-protein beta:gamma signalling; GABA B receptor activation; GABA receptor activation; GPCR downstream signalling; GPCR ligand binding; Glucagon signaling in metabolic regulation; Glucagon-like Peptide-1 (GLP1) regulates insulin secretion; Glucagon-type ligand receptors; Hemostasis; Inactivation, recovery and regulation of the phototransduction cascade; Infectious disease; Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits; Integration of energy metabolism; Inwardly rectifying K+ channels; Leishmania infection; Leishmania parasite growth and survival; Metabolism; Metabolism of proteins; Muscarinic acetylcholine receptors; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter receptors and postsynaptic signal transmission; Opioid Signalling; Phase I - Functionalization of compounds; Platelet activation, signaling and aggregation; Platelet homeostasis; Potassium Channels; Presynaptic function of Kainate receptors; Prostacyclin signalling through prostacyclin receptor; Protein folding; Regulation of insulin secretion; SLC transporter disorders; SLC-mediated transmembrane transport; Sensory Perception; Serotonin clearance from the synaptic cleft; Signal Transduction; Signal amplification; Signaling by GPCR; Signaling by Nuclear Receptors; Signaling by WNT; The phototransduction cascade; Thrombin signalling through proteinase activated receptors (PARs); Thromboxane signalling through TP receptor; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Vasopressin regulates renal water homeostasis via Aquaporins; Visual phototransduction; Xenobiotics"}
{"pert_id":"BRD-K90868879","pert_iname":"canagliflozin","canonical_smiles":"Cc1ccc(cc1Cc1ccc(s1)-c1ccc(F)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O","inchi_key":"XTNGUQKDFGDXSJ-ZXGKGEBGSA-N","target":"SLC5A1; SLC5A2","MOA":"Sodium/glucose cotransporter inhibitor","NameAliasMer":"canagliflozin","mergeMOA":"Sodium/glucose cotransporter inhibitor","t_gn_sym":"SLC5A1; SLC5A2","mergeTargets":"SLC5A1; SLC5A2","Ntar":2,"isLAD":true,"Target_pathway":"Cellular hexose transport; Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM); Defective SLC5A2 causes renal glucosuria (GLYS1); Digestion and absorption; Disease; Disorders of transmembrane transporters; Intestinal absorption; Intestinal hexose absorption; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of small molecules"}
{"pert_id":"BRD-K46604138","pert_iname":"dapagliflozin","canonical_smiles":"CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1","inchi_key":"JVHXJTBJCFBINQ-MJCUULBUSA-N","target":"SLC5A2","MOA":"Sodium/glucose cotransporter inhibitor","NameAliasMer":"dapagliflozin","mergeMOA":"Sodium/glucose cotransporter inhibitor","t_gn_sym":"SLC5A1; SLC5A11; SLC5A2; SLC5A4","mergeTargets":"SLC5A2; SLC5A1; SLC5A11; SLC5A4","Ntar":4,"isLAD":false,"Target_pathway":"Cellular hexose transport; Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM); Defective SLC5A2 causes renal glucosuria (GLYS1); Digestion and absorption; Disease; Disorders of transmembrane transporters; Inositol transporters; Intestinal absorption; Intestinal hexose absorption; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K53765467","pert_iname":"empagliflozin","canonical_smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc(O[C@H]3CCOC3)cc2)c1","inchi_key":"OBWASQILIWPZMG-QZMOQZSNSA-N","target":"SLC5A2","MOA":"Sodium/glucose cotransporter inhibitor","NameAliasMer":"empagliflozin","mergeMOA":"Sodium/glucose cotransporter inhibitor","t_gn_sym":"SLC5A2","mergeTargets":"SLC5A2","Ntar":1,"isLAD":false,"Target_pathway":"Cellular hexose transport; Defective SLC5A2 causes renal glucosuria (GLYS1); Disease; Disorders of transmembrane transporters; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of small molecules"}
{"pert_id":"BRD-K10071630","pert_iname":"ertugliflozin","canonical_smiles":"CCOc1ccc(Cc2cc(ccc2Cl)[C@@]23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1","inchi_key":"MCIACXAZCBVDEE-VNXMGFANSA-N","target":"SLC5A2","MOA":"Sodium/glucose cotransporter inhibitor","NameAliasMer":"ertugliflozin","mergeMOA":"Sodium/glucose cotransporter inhibitor","t_gn_sym":"SLC5A2; SLC5A4","mergeTargets":"SLC5A2; SLC5A4","Ntar":2,"isLAD":false,"Target_pathway":"Cellular hexose transport; Defective SLC5A2 causes renal glucosuria (GLYS1); Disease; Disorders of transmembrane transporters; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of small molecules"}
{"pert_id":"BRD-K24601397","pert_iname":"phlorizin","canonical_smiles":"OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O","inchi_key":"IOUVKUPGCMBWBT-BVJIBDCISA-N","target":"SLC5A1; SLC5A2","MOA":"Sodium/glucose cotransporter inhibitor","NameAliasMer":"phlorizin","mergeMOA":"Sodium/glucose cotransporter inhibitor","t_gn_sym":"LCT; SLC5A4","mergeTargets":"SLC5A1; SLC5A2; LCT; SLC5A4","Ntar":4,"isLAD":true,"Target_pathway":"Cellular hexose transport; Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM); Defective SLC5A2 causes renal glucosuria (GLYS1); Digestion; Digestion and absorption; Digestion of dietary carbohydrate; Disease; Diseases of carbohydrate metabolism; Diseases of metabolism; Disorders of transmembrane transporters; Intestinal absorption; Intestinal hexose absorption; Intestinal saccharidase deficiencies; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of small molecules"}
{"pert_id":"BRD-K05850076","pert_iname":"sotagliflozin","canonical_smiles":"CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)cc1","inchi_key":"QKDRXGFQVGOQKS-CRSSMBPESA-N","target":"SLC5A1; SLC5A2","MOA":"Sodium/glucose cotransporter inhibitor","NameAliasMer":"sotagliflozin","mergeMOA":"Sodium/glucose cotransporter inhibitor","mergeTargets":"SLC5A1; SLC5A2","Ntar":2,"isLAD":false,"Target_pathway":"Cellular hexose transport; Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM); Defective SLC5A2 causes renal glucosuria (GLYS1); Digestion and absorption; Disease; Disorders of transmembrane transporters; Intestinal absorption; Intestinal hexose absorption; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of small molecules"}
{"pert_id":"BRD-K38197229","pert_iname":"bumetanide","canonical_smiles":"CCCCNc1cc(cc(c1Oc1ccccc1)S(N)(=O)=O)C(O)=O","inchi_key":"MAEIEVLCKWDQJH-UHFFFAOYSA-N","target":"SLC12A1; SLC12A2","MOA":"Solute carrier family member inhibitor","is_touchstone":1,"pubchem_cid":"2471","chembl_id":"CHEMBL1072","molregno":139281,"PubChem_ID":2471,"DrugBank_ID":"DB00887","pref_name":"BUMETANIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1983,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1976,"availability_type":1,"usan_stem":"-etanide","usan_stem_definition":"diuretics (piretanide type)","indication_class":"Diuretic","withdrawn_flag":0,"mechanism_of_action":"Sodium-(potassium)-chloride cotransporter 2 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"bumetanide","MOAclue":"Solute carrier family member inhibitor","mergeMOA":"Solute carrier family member inhibitor; Sodium-(potassium)-chloride cotransporter 2 inhibitor","t_gn_sym":"ATP1A1; CFTR; GPR35; SLC12A1; SLC12A2; SLC12A4; SLC12A5","mergeTargets":"SLC12A1; SLC12A2; ATP1A1; CFTR; GPR35; SLC12A4; SLC12A5","Ntar":7,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC-family proteins mediated transport; Aggrephagy; Autophagy; Cardiac conduction; Cargo recognition for clathrin-mediated endocytosis; Cation-coupled Chloride cotransporters; Chaperone Mediated Autophagy; Class A/1 (Rhodopsin-like receptors); Clathrin-mediated endocytosis; Defective CFTR causes cystic fibrosis; Defective SLC12A1 causes Bartter syndrome 1 (BS1); Deubiquitination; Disease; Disorders of transmembrane transporters; GPCR ligand binding; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Late endosomal microautophagy; Macroautophagy; Membrane Trafficking; Metabolism of proteins; Muscle contraction; Post-translational protein modification; Potential therapeutics for SARS; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases regulate CFTR trafficking; RHOQ GTPase cycle; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Selective autophagy; Signal Transduction; Signaling by GPCR; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Ub-specific processing proteases; Vesicle-mediated transport"}
{"pert_id":"BRD-K20605374","pert_iname":"NSC-697923","canonical_smiles":"Cc1ccc(cc1)S(=O)(=O)c1ccc(o1)[N+]([O-])=O","inchi_key":"GAUHIPWCDXOLCZ-UHFFFAOYSA-N","target":"UBE2N","MOA":"Ubiquitin-conjugating enzyme inhibitor","NameAliasMer":"NSC-697923","mergeMOA":"Ubiquitin-conjugating enzyme inhibitor","mergeTargets":"UBE2N","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Aggrephagy; Antigen processing: Ubiquitination & Proteasome degradation; Antiviral mechanism by IFN-stimulated genes; Autophagy; C-type lectin receptors (CLRs); CLEC7A (Dectin-1) signaling; Cell Cycle; Cell Cycle Checkpoints; Class I MHC mediated antigen processing & presentation; Cytokine Signaling in Immune system; DNA Double Strand Break Response; DNA Double-Strand Break Repair; DNA Repair; Downstream TCR signaling; E3 ubiquitin ligases ubiquitinate target proteins; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; Formation of Incision Complex in GG-NER; G2/M Checkpoints; G2/M DNA damage checkpoint; Global Genome Nucleotide Excision Repair (GG-NER); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Homology Directed Repair; IKK complex recruitment mediated by RIP1; IRAK1 recruits IKK complex; IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation; ISG15 antiviral mechanism; Immune System; Innate Immune System; Interferon Signaling; Interleukin-1 family signaling; Interleukin-1 signaling; Interleukin-17 signaling; JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1; MAP kinase activation; Macroautophagy; Metabolism of proteins; MyD88 cascade initiated on plasma membrane; MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; NOD1/2 Signaling Pathway; Nonhomologous End-Joining (NHEJ); Nucleotide Excision Repair; Nucleotide-binding domain, leucine rich repeat containing receptor (NLR) signaling pathways; Post-translational protein modification; Processing of DNA double-strand break ends; Protein ubiquitination; Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks; Selective autophagy; Signaling by Interleukins; TAK1 activates NFkB by phosphorylation and activation of IKKs complex; TCR signaling; TICAM1, RIP1-mediated IKK complex recruitment; TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRIF(TICAM1)-mediated TLR4 signaling; Toll Like Receptor 10 (TLR10) Cascade; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 3 (TLR3) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 5 (TLR5) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades; activated TAK1 mediates p38 MAPK activation"}
{"pert_id":"BRD-K49807096","pert_iname":"benazepril","canonical_smiles":"CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(O)=O)C1=O","inchi_key":"XPCFTKFZXHTYIP-PMACEKPBSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","is_touchstone":1,"pubchem_cid":"5362124","NameAliasMer":"benazepril","MOAclue":"ACE inhibitor","mergeMOA":"Angiotensin converting enzyme inhibitor; ACE inhibitor","t_gn_sym":"ACE","mergeTargets":"ACE","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism"}
{"pert_id":"BRD-A15131297","pert_iname":"benazepril","canonical_smiles":"CCOC(=O)C(CCc1ccccc1)NC2CCc3ccccc3N(CC(=O)O)C2=O","inchi_key":"XPCFTKFZXHTYIP-UHFFFAOYSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","is_touchstone":1,"pubchem_cid":"5362124","NameAliasMer":"benazepril","MOAclue":"ACE inhibitor","mergeMOA":"Angiotensin converting enzyme inhibitor; ACE inhibitor","t_gn_sym":"ACE","mergeTargets":"ACE","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism"}
{"pert_id":"BRD-K54529596","pert_iname":"captopril","canonical_smiles":"C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O","inchi_key":"FAKRSMQSSFJEIM-RQJHMYQMSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","is_touchstone":1,"pubchem_cid":"44093","chembl_id":"CHEMBL1560","molregno":444750,"PubChem_ID":44093,"DrugBank_ID":"DB01197","pref_name":"CAPTOPRIL","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1981,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1978,"availability_type":1,"usan_stem":"-apt-; -pril","usan_stem_definition":"aptamers, classical and mirror; antihypertensives (ACE inhibitors)","indication_class":"Enzyme Inhibitor (angiotensin-converting); Antihypertensive","withdrawn_flag":0,"mechanism_of_action":"Angiotensin-converting enzyme inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"captopril","MOAclue":"ACE inhibitor","mergeMOA":"Angiotensin converting enzyme inhibitor; ACE inhibitor; Angiotensin-converting enzyme inhibitor","t_gn_sym":"ACE; ACE2; AGT; ATP6AP2; BDKRB1; LTA4H; MMP2; MMP9","mergeTargets":"ACE; ACE2; AGT; ATP6AP2; BDKRB1; LTA4H; MMP2; MMP9","Ntar":8,"isLAD":true,"Target_pathway":"Activation of Matrix Metalloproteinases; Arachidonic acid metabolism; Assembly of collagen fibrils and other multimeric structures; Attachment and Entry; Axon guidance; Biosynthesis of D-series resolvins; Biosynthesis of DHA-derived SPMs; Biosynthesis of E-series 18(R)-resolvins; Biosynthesis of E-series 18(S)-resolvins; Biosynthesis of EPA-derived SPMs; Biosynthesis of aspirin-triggered D-series resolvins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); Class A/1 (Rhodopsin-like receptors); Collagen degradation; Collagen formation; Cytokine Signaling in Immune system; Degradation of the extracellular matrix; Developmental Biology; Disease; EPH-Ephrin signaling; EPH-ephrin mediated repulsion of cells; ESR-mediated signaling; Extra-nuclear estrogen signaling; Extracellular matrix organization; Fatty acid metabolism; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Innate Immune System; Interleukin-4 and Interleukin-13 signaling; MAPK family signaling cascades; MAPK6/MAPK4 signaling; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of lipids; Metabolism of proteins; Nervous system development; Neutrophil degranulation; PPARA activates gene expression; Peptide hormone metabolism; Peptide ligand-binding receptors; Potential therapeutics for SARS; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Signal Transduction; Signaling by GPCR; Signaling by Interleukins; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by SCF-KIT; Synthesis of Leukotrienes (LT) and Eoxins (EX)"}
{"pert_id":"BRD-K65518078","pert_iname":"cilazapril","canonical_smiles":"CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](N2C1=O)C(O)=O","inchi_key":"HHHKFGXWKKUNCY-GBESFXJTSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","NameAliasMer":"cilazapril","mergeMOA":"Angiotensin converting enzyme inhibitor","t_gn_sym":"ACE","mergeTargets":"ACE","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism"}
{"pert_id":"BRD-K00573984","pert_iname":"delapril","canonical_smiles":"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(O)=O)C1Cc2ccccc2C1","inchi_key":"WOUOLAUOZXOLJQ-MBSDFSHPSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","NameAliasMer":"delapril","mergeMOA":"Angiotensin converting enzyme inhibitor","mergeTargets":"ACE","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism"}
{"pert_id":"BRD-K29462201","pert_iname":"deserpidine","canonical_smiles":"CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1","inchi_key":"CVBMAZKKCSYWQR-WCGOZPBSSA-N","target":"SLC18A2","MOA":"Angiotensin converting enzyme inhibitor","NameAliasMer":"deserpidine","mergeMOA":"Angiotensin converting enzyme inhibitor","t_gn_sym":"SLC18A2","mergeTargets":"SLC18A2","Ntar":1,"isLAD":false,"Target_pathway":"Dopamine Neurotransmitter Release Cycle; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K44497846","pert_iname":"enalapril","canonical_smiles":"CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O","inchi_key":"GBXSMTUPTTWBMN-UAGQMJEPSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","is_touchstone":1,"pubchem_cid":"5362032","NameAliasMer":"enalapril","MOAclue":"ACE inhibitor","mergeMOA":"Angiotensin converting enzyme inhibitor; ACE inhibitor","t_gn_sym":"ACE","mergeTargets":"ACE","Ntar":1,"isLAD":true,"Target_pathway":"Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism"}
{"pert_id":"BRD-K57545991","pert_iname":"enalapril","canonical_smiles":"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O","inchi_key":"GBXSMTUPTTWBMN-XIRDDKMYSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","is_touchstone":1,"pubchem_cid":"5362032","NameAliasMer":"enalapril","MOAclue":"ACE inhibitor","mergeMOA":"Angiotensin converting enzyme inhibitor; ACE inhibitor","t_gn_sym":"ACE","mergeTargets":"ACE","Ntar":1,"isLAD":true,"Target_pathway":"Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism"}
{"pert_id":"BRD-K99447003","pert_iname":"enalaprilat","canonical_smiles":"C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O","inchi_key":"LZFZMUMEGBBDTC-QEJZJMRPSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","is_touchstone":1,"pubchem_cid":"5462501","chembl_id":"CHEMBL577","molregno":16759,"PubChem_ID":5462501,"DrugBank_ID":"DB09477","pref_name":"ENALAPRILAT","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":-1,"usan_stem":"-nal-; -pril-","usan_stem_definition":"narcotic agonists/antagonists (normorphine type); antihypertensives (ACE inhibitors): diacid analogs","indication_class":"Antihypertensive","withdrawn_flag":0,"NameAliasMer":"enalaprilat","MOAclue":"ACE inhibitor","mergeMOA":"Angiotensin converting enzyme inhibitor; ACE inhibitor","t_gn_sym":"ACE; ACE2; AGT; ATP6AP2; BDKRB1","mergeTargets":"ACE; ACE2; AGT; ATP6AP2; BDKRB1","Ntar":5,"isLAD":false,"Target_pathway":"Attachment and Entry; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of lipids; Metabolism of proteins; Neutrophil degranulation; PPARA activates gene expression; Peptide hormone metabolism; Peptide ligand-binding receptors; Potential therapeutics for SARS; Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A51382177","pert_iname":"fosinopril","canonical_smiles":"CCC(=O)O[C@@H](OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C","inchi_key":"BIDNLKIUORFRQP-AJTMIRJTSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","is_touchstone":1,"pubchem_cid":"6708482","chembl_id":"CHEMBL1886787","molregno":1227358,"PubChem_ID":6708482,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"fosinopril","MOAclue":"ACE inhibitor","mergeMOA":"Angiotensin converting enzyme inhibitor; ACE inhibitor","t_gn_sym":"ABCG2; ACE","mergeTargets":"ACE; ABCG2","Ntar":2,"isLAD":false,"Target_pathway":"Abacavir transmembrane transport; Abacavir transport and metabolism; Heme biosynthesis; Heme degradation; Iron uptake and transport; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of porphyrins; Metabolism of proteins; Peptide hormone metabolism; Transport of small molecules"}
{"pert_id":"BRD-K34332569","pert_iname":"imidapril","canonical_smiles":"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](CN(C)C1=O)C(O)=O","inchi_key":"KLZWOWYOHUKJIG-CWRNSKLLSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","NameAliasMer":"imidapril","mergeMOA":"Angiotensin converting enzyme inhibitor","mergeTargets":"ACE","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism"}
{"pert_id":"BRD-K67966701","pert_iname":"lisinopril","canonical_smiles":"NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O","inchi_key":"RLAWWYSOJDYHDC-BZSNNMDCSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","is_touchstone":0,"pubchem_cid":"5362119","NameAliasMer":"lisinopril","mergeMOA":"Angiotensin converting enzyme inhibitor","t_gn_sym":"ACE; ACE2; AGT; ATP6AP2","mergeTargets":"ACE; ACE2; AGT; ATP6AP2","Ntar":4,"isLAD":false,"Target_pathway":"Attachment and Entry; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Infectious disease; Innate Immune System; Metabolism; Metabolism of Angiotensinogen to Angiotensins; Metabolism of lipids; Metabolism of proteins; Neutrophil degranulation; PPARA activates gene expression; Peptide hormone metabolism; Peptide ligand-binding receptors; Potential therapeutics for SARS; Regulation of lipid metabolism by PPARalpha; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A32172948","pert_iname":"methiopril","canonical_smiles":"CC1CCCC(N1C(=O)CCSC(C)=O)C(O)=O","inchi_key":"JHFOAISYWJRTIM-UHFFFAOYSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","NameAliasMer":"methiopril","mergeMOA":"Angiotensin converting enzyme inhibitor","mergeTargets":"ACE","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism"}
{"pert_id":"BRD-K34441861","pert_iname":"moexipril","canonical_smiles":"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(O)=O","inchi_key":"UWWDHYUMIORJTA-HSQYWUDLSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","is_touchstone":1,"pubchem_cid":"91270","NameAliasMer":"moexipril","MOAclue":"ACE inhibitor","mergeMOA":"Angiotensin converting enzyme inhibitor; ACE inhibitor","t_gn_sym":"ACE; ACE2","mergeTargets":"ACE; ACE2","Ntar":2,"isLAD":false,"Target_pathway":"Attachment and Entry; Disease; Infectious disease; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism; Potential therapeutics for SARS; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection"}
{"pert_id":"BRD-K86940322","pert_iname":"perindopril","canonical_smiles":"CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(O)=O)C(=O)OCC","inchi_key":"IPVQLZZIHOAWMC-QRJUGERDSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","is_touchstone":0,"pubchem_cid":"58153637","NameAliasMer":"perindopril","MOAclue":"ACE inhibitor","mergeMOA":"Angiotensin converting enzyme inhibitor; ACE inhibitor","t_gn_sym":"ACE; SFRP4","mergeTargets":"ACE; SFRP4","Ntar":2,"isLAD":false,"Target_pathway":"Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism"}
{"pert_id":"BRD-K92731339","pert_iname":"perindopril","canonical_smiles":"CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(=O)OCC","inchi_key":"IPVQLZZIHOAWMC-QXKUPLGCSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","is_touchstone":0,"pubchem_cid":"58153637","NameAliasMer":"perindopril","MOAclue":"ACE inhibitor","mergeMOA":"Angiotensin converting enzyme inhibitor; ACE inhibitor","t_gn_sym":"ACE; SFRP4","mergeTargets":"ACE; SFRP4","Ntar":2,"isLAD":false,"Target_pathway":"Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism"}
{"pert_id":"BRD-K72222507","pert_iname":"quinapril","canonical_smiles":"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O","inchi_key":"JSDRRTOADPPCHY-HSQYWUDLSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","is_touchstone":1,"pubchem_cid":"54892","NameAliasMer":"quinapril","MOAclue":"ACE inhibitor","mergeMOA":"Angiotensin converting enzyme inhibitor; ACE inhibitor","t_gn_sym":"ACE; SERPINE1","mergeTargets":"ACE; SERPINE1","Ntar":2,"isLAD":false,"Target_pathway":"BMAL1:CLOCK,NPAS2 activates circadian gene expression; Circadian Clock; Dissolution of Fibrin Clot; ECM proteoglycans; Extracellular matrix organization; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism; Platelet activation, signaling and aggregation; Platelet degranulation; RNA Polymerase II Transcription; Response to elevated platelet cytosolic Ca2+; SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription; Signal Transduction; Signaling by TGF-beta Receptor Complex; Signaling by TGFB family members; Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer"}
{"pert_id":"BRD-K05111602","pert_iname":"ramipril","canonical_smiles":"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@@H]2C[C@H]1C(O)=O","inchi_key":"HDACQVRGBOVJII-ZDNSCYFHSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","is_touchstone":0,"pubchem_cid":"5362129","NameAliasMer":"ramipril","MOAclue":"ACE inhibitor","mergeMOA":"Angiotensin converting enzyme inhibitor; ACE inhibitor","t_gn_sym":"ACE; BDKRB1","mergeTargets":"ACE; BDKRB1","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K89348303","pert_iname":"ramipril","canonical_smiles":"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O","inchi_key":"HDACQVRGBOVJII-JBDAPHQKSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","is_touchstone":0,"pubchem_cid":"5362129","NameAliasMer":"ramipril","MOAclue":"ACE inhibitor","mergeMOA":"Angiotensin converting enzyme inhibitor; ACE inhibitor","t_gn_sym":"ACE; BDKRB1","mergeTargets":"ACE; BDKRB1","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A65739223","pert_iname":"ramipril","canonical_smiles":"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2C(C[C@@H]3CCC[C@@H]32)C(=O)O","inchi_key":"HDACQVRGBOVJII-QJUJLUFUSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","is_touchstone":0,"pubchem_cid":"5362129","NameAliasMer":"ramipril","MOAclue":"ACE inhibitor","mergeMOA":"Angiotensin converting enzyme inhibitor; ACE inhibitor","t_gn_sym":"ACE; BDKRB1","mergeTargets":"ACE; BDKRB1","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K52930707","pert_iname":"rescinnamine","canonical_smiles":"CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)/C=C/c6cc(OC)c(OC)c(OC)c6","inchi_key":"SZLZWPPUNLXJEA-QEGASFHISA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","is_touchstone":1,"pubchem_cid":"5280954","chembl_id":"CHEMBL1668","molregno":503213,"PubChem_ID":5280954,"pref_name":"RESCINNAMINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1956,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"availability_type":0,"withdrawn_flag":0,"mechanism_of_action":"Synaptic vesicular amine transporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"rescinnamine","MOAclue":"ACE inhibitor","mergeMOA":"Angiotensin converting enzyme inhibitor; ACE inhibitor; Synaptic vesicular amine transporter inhibitor","t_gn_sym":"ACE","mergeTargets":"ACE","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism"}
{"pert_id":"BRD-K10784860","pert_iname":"temocapril","canonical_smiles":"CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@@H](CN(CC(O)=O)C1=O)c1cccs1","inchi_key":"FIQOFIRCTOWDOW-BJLQDIEVSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","NameAliasMer":"temocapril","mergeMOA":"Angiotensin converting enzyme inhibitor","t_gn_sym":"ACE","mergeTargets":"ACE","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism"}
{"pert_id":"BRD-A32505112","pert_iname":"trandolapril","canonical_smiles":"CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1C2CCCCC2C[C@H]1C(O)=O","inchi_key":"VXFJYXUZANRPDJ-UPUXWEDPSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","NameAliasMer":"trandolapril","mergeMOA":"Angiotensin converting enzyme inhibitor","t_gn_sym":"ACE","mergeTargets":"ACE","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism"}
{"pert_id":"BRD-K46654563","pert_iname":"zofenopril-calcium","canonical_smiles":"C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1","inchi_key":"IAIDUHCBNLFXEF-MNEFBYGVSA-N","target":"ACE","MOA":"Angiotensin converting enzyme inhibitor","NameAliasMer":"zofenopril-calcium","mergeMOA":"Angiotensin converting enzyme inhibitor","mergeTargets":"ACE","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Peptide hormone metabolism"}
{"pert_id":"BRD-A23712469","pert_iname":"bacitracin","canonical_smiles":"CCC(C)C(N)C1=NC(CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC","inchi_key":"CLKOFPXJLQSYAH-RNHDWVCBSA-N","target":"IDE","MOA":"Bacterial cell wall synthesis inhibitor","is_touchstone":0,"pubchem_cid":"6714010","chembl_id":"CHEMBL1868381","molregno":1208952,"PubChem_ID":6714010,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"bacitracin","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"A2M; IDE","mergeTargets":"IDE; A2M","Ntar":2,"isLAD":false,"Target_pathway":"Degradation of the extracellular matrix; Deubiquitination; Extracellular matrix organization; Formation of Fibrin Clot (Clotting Cascade); HDL assembly; Hemostasis; Intrinsic Pathway of Fibrin Clot Formation; Metabolism of proteins; Peroxisomal protein import; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Protein localization; Response to elevated platelet cytosolic Ca2+; Transport of small molecules; Ub-specific processing proteases"}
{"pert_id":"BRD-K63242551","pert_iname":"cefadroxil","canonical_smiles":"CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O","inchi_key":"BOEGTKLJZSQCCD-UEKVPHQBSA-N","target":"SLC15A1; SLC15A2; SLC22A6; SLC22A8","MOA":"Bacterial cell wall synthesis inhibitor","is_touchstone":0,"pubchem_cid":"47965","NameAliasMer":"cefadroxil","mergeMOA":"Bacterial cell wall synthesis inhibitor","mergeTargets":"SLC15A1; SLC15A2; SLC22A6; SLC22A8","Ntar":4,"isLAD":false,"Target_pathway":"Organic anion transport; Organic cation/anion/zwitterion transport; Proton/oligopeptide cotransporters; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-A56858165","pert_iname":"cefadroxil","canonical_smiles":"CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)c1ccc(O)cc1)C2=O)C(O)=O","inchi_key":"BOEGTKLJZSQCCD-HUFXEGEASA-N","target":"SLC15A1; SLC15A2; SLC22A6; SLC22A8","MOA":"Bacterial cell wall synthesis inhibitor","is_touchstone":0,"pubchem_cid":"47965","NameAliasMer":"cefadroxil","mergeMOA":"Bacterial cell wall synthesis inhibitor","mergeTargets":"SLC15A1; SLC15A2; SLC22A6; SLC22A8","Ntar":4,"isLAD":false,"Target_pathway":"Organic anion transport; Organic cation/anion/zwitterion transport; Proton/oligopeptide cotransporters; SLC-mediated transmembrane transport; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K18574842","pert_iname":"nafcillin","canonical_smiles":"CCOc1ccc2ccccc2c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O","inchi_key":"GPXLMGHLHQJAGZ-JTDSTZFVSA-N","target":"CYP1A2; CYP3A4; SLC22A6","MOA":"Bacterial cell wall synthesis inhibitor","is_touchstone":1,"pubchem_cid":"23667630","NameAliasMer":"nafcillin","MOAclue":"Bacterial cell wall synthesis inhibitor","mergeMOA":"Bacterial cell wall synthesis inhibitor","t_gn_sym":"CYP3A4","mergeTargets":"CYP1A2; CYP3A4; SLC22A6","Ntar":3,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of protectins; Biosynthesis of specialized proresolving mediators (SPMs); Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Metabolism; Metabolism of lipids; Methylation; Organic anion transport; Organic cation/anion/zwitterion transport; Phase I - Functionalization of compounds; Phase II - Conjugation of compounds; SLC-mediated transmembrane transport; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K49776472","pert_iname":"SKF-91488","canonical_smiles":"CN(C)CCCCSC(N)=N","inchi_key":"UFYJLJINUGVUHO-UHFFFAOYSA-N","target":"HNMT","MOA":"Histamine N-methyltransferase inhibitor","NameAliasMer":"SKF-91488","mergeMOA":"Histamine N-methyltransferase inhibitor","mergeTargets":"HNMT","Ntar":1,"isLAD":false,"Target_pathway":"Histidine catabolism; Metabolism; Metabolism of amino acids and derivatives; Metabolism of ingested SeMet, Sec, MeSec into H2Se; Selenoamino acid metabolism"}
{"pert_id":"BRD-K15196155","pert_iname":"IBC-293","canonical_smiles":"CC(C)n1nnc2cc(ccc12)C(O)=O","inchi_key":"RUTVRAJKELSHCC-UHFFFAOYSA-N","target":"HCAR3","MOA":"Hydroxycarboxylic acid receptor agonist","is_touchstone":1,"pubchem_cid":"2736690","chembl_id":"CHEMBL381638","molregno":338242,"PubChem_ID":2736690,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"IBC-293","MOAclue":"Hydroxycarboxylic acid receptor agonist","mergeMOA":"Hydroxycarboxylic acid receptor agonist","t_gn_sym":"HCAR3","mergeTargets":"HCAR3","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Hydroxycarboxylic acid-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A56012032","pert_iname":"thiorphan","canonical_smiles":"OC(=O)CNC(=O)C(CS)Cc1ccccc1","inchi_key":"LJJKNPQAGWVLDQ-UHFFFAOYSA-N","target":"MME","MOA":"Membrane metalloendopeptidase inhibitor","is_touchstone":1,"pubchem_cid":"3132","chembl_id":"CHEMBL10247","molregno":6816,"PubChem_ID":3132,"pref_name":"THIORPHAN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"thiorphan","MOAclue":"Membrane metalloendopeptidase inhibitor","mergeMOA":"Membrane metalloendopeptidase inhibitor","t_gn_sym":"ECE1; MME","mergeTargets":"MME; ECE1","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); GPCR ligand binding; Immune System; Innate Immune System; Metabolism of Angiotensinogen to Angiotensins; Metabolism of proteins; Neutrophil degranulation; Peptide hormone metabolism; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K49669041","pert_iname":"BX-912","canonical_smiles":"Brc1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCc1c[nH]cn1","inchi_key":"DMMILYKXNCVKOJ-UHFFFAOYSA-N","target":"PDK1; PDPK1","MOA":"Pyruvate dehydrogenase kinase inhibitor","is_touchstone":1,"pubchem_cid":"11754511","chembl_id":"CHEMBL3916849","molregno":2126220,"PubChem_ID":11754511,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BX-912","MOAclue":"Pyruvate dehydrogenase kinase inhibitor","mergeMOA":"Pyruvate dehydrogenase kinase inhibitor","t_gn_sym":"AKT2; CDK2; CHEK1; GSK3B; KDR; PDK1","mergeTargets":"PDK1; PDPK1; AKT2; CDK2; CHEK1; GSK3B; KDR","Ntar":7,"isLAD":false,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; APC truncation mutants have impaired AXIN binding; APC/C-mediated degradation of cell cycle proteins; AXIN missense mutants destabilize the destruction complex; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of AKT2; Activation of ATR in response to replication stress; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Activation of NMDA receptors and postsynaptic events; Activation of the pre-replicative complex; Adaptive Immune System; Apoptosis; Axon guidance; B-WICH complex positively regulates rRNA expression; Beta-catenin phosphorylation cascade; C-type lectin receptors (CLRs); CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CDK-mediated phosphorylation and removal of Cdc6; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; CRMPs in Sema3A signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex; Chromosome Maintenance; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Deactivation of the beta-catenin transactivating complex; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Degradation of GLI2 by the proteasome; Degradation of beta-catenin by the destruction complex; Developmental Biology; Disassembly of the destruction complex and recruitment of AXIN to the membrane; Disease; Diseases of mitotic cell cycle; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Downstream TCR signaling; ESR-mediated signaling; Epigenetic regulation of gene expression; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Estrogen-stimulated signaling through PRKCZ; Extension of Telomeres; Extra-nuclear estrogen signaling; Extracellular matrix organization; FCERI mediated NF-kB activation; FLT3 Signaling; FOXO-mediated transcription; Factors involved in megakaryocyte development and platelet production; Fc epsilon receptor (FCERI) signaling; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2 Phase; G2/M Checkpoints; G2/M DNA damage checkpoint; G2/M Transition; GLI3 is processed to GLI3R by the proteasome; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR); HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hedgehog 'off' state; Hemostasis; Homologous DNA Pairing and Strand Exchange; Homology Directed Repair; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Infectious disease; Inhibition of TSC complex formation by PKB; Innate Immune System; Insulin receptor signalling cascade; Integrin cell surface interactions; Integrin signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; MTOR signalling; Maturation of nucleoprotein; Meiosis; Meiotic recombination; Membrane Trafficking; Metabolism; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Negative regulation of the PI3K/AKT network; Nervous system development; Neuronal System; Neurophilin interactions with VEGF and VEGFR; Neurotransmitter receptors and postsynaptic signal transmission; Orc1 removal from chromatin; PDE3B signalling; PI3K Cascade; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; PKB-mediated events; PTEN Regulation; PTK6 Regulates Cell Cycle; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Positive epigenetic regulation of rRNA expression; Post NMDA receptor activation events; Presynaptic phase of homologous DNA pairing and strand exchange; Processing of DNA double-strand break ends; Programmed Cell Death; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RAB GEFs exchange GTP for GDP on RABs; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RSK activation; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of APC/C activators between G1/S and early anaphase; Regulation of HSF1-mediated heat shock response; Regulation of PTEN stability and activity; Regulation of RUNX2 expression and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mitotic cell cycle; Regulation of pyruvate dehydrogenase (PDH) complex; Reproduction; Role of LAT2/NTAL/LAB on calcium mobilization; S Phase; S33 mutants of beta-catenin aren't phosphorylated; S37 mutants of beta-catenin aren't phosphorylated; S45 mutants of beta-catenin aren't phosphorylated; SARS-CoV Infections; SARS-CoV-1 Infection; SARS-CoV-2 Infection; SCF(Skp2)-mediated degradation of p27/p21; Semaphorin interactions; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by AMER1 mutants; Signaling by APC mutants; Signaling by AXIN mutants; Signaling by CTNNB1 phospho-site mutants; Signaling by ERBB2; Signaling by GPCR; Signaling by GSK3beta mutants; Signaling by Hedgehog; Signaling by Insulin receptor; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PDGFR in disease; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by SCF-KIT; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; Signaling by WNT; Signaling by WNT in cancer; Signaling by membrane-tethered fusions of PDGFRA or PDGFRB; Switching of origins to a post-replicative state; Synthesis of DNA; T41 mutants of beta-catenin aren't phosphorylated; TCF dependent signaling in response to WNT; TCR signaling; TP53 Regulates Metabolic Genes; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of DNA Repair Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; Telomere Extension By Telomerase; Telomere Maintenance; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Translation of Structural Proteins; Translocation of SLC2A4 (GLUT4) to the plasma membrane; Transmission across Chemical Synapses; Truncations of AMER1 destabilize the destruction complex; Ubiquitin Mediated Degradation of Phosphorylated Cdc25A; Ubiquitin-dependent degradation of Cyclin D; VEGF binds to VEGFR leading to receptor dimerization; VEGF ligand-receptor interactions; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint; p53-Independent DNA Damage Response; p53-Independent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K70642949","pert_iname":"GSK-2334470","canonical_smiles":"CNc1nc(cc(n1)-c1ccc2c(N)n[nH]c2c1)N1C[C@H](CC[C@H]1C)C(=O)NC1CCCCC1","inchi_key":"QLPHOXTXAKOFMU-WBVHZDCISA-N","target":"PDK1; PDPK1","MOA":"Pyruvate dehydrogenase kinase inhibitor","NameAliasMer":"GSK-2334470","mergeMOA":"Pyruvate dehydrogenase kinase inhibitor","mergeTargets":"PDK1; PDPK1","Ntar":2,"isLAD":false,"Target_pathway":"Activation of AKT2; Activation of NMDA receptors and postsynaptic events; Adaptive Immune System; C-type lectin receptors (CLRs); CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CLEC7A (Dectin-1) signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downstream TCR signaling; ESR-mediated signaling; Estrogen-stimulated signaling through PRKCZ; Extra-nuclear estrogen signaling; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; GPCR downstream signalling; GPVI-mediated activation cascade; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; IGF1R signaling cascade; IRS-mediated signalling; IRS-related events triggered by IGF1R; Immune System; Innate Immune System; Insulin receptor signalling cascade; Integrin signaling; Intracellular signaling by second messengers; Metabolism; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; PI3K Cascade; PI3K/AKT Signaling in Cancer; PIP3 activates AKT signaling; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Post NMDA receptor activation events; Pyruvate metabolism; Pyruvate metabolism and Citric Acid (TCA) cycle; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RSK activation; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of pyruvate dehydrogenase (PDH) complex; Role of LAT2/NTAL/LAB on calcium mobilization; Signal Transduction; Signaling by GPCR; Signaling by Insulin receptor; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; Signaling by Retinoic Acid; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R); Signaling by VEGF; TCR signaling; The citric acid (TCA) cycle and respiratory electron transport; Transcriptional Regulation by TP53; Transmission across Chemical Synapses; VEGFA-VEGFR2 Pathway; VEGFR2 mediated cell proliferation; VEGFR2 mediated vascular permeability"}
{"pert_id":"BRD-A80871782","pert_iname":"hydroxyamphetamine","canonical_smiles":"CC(N)Cc1ccc(O)cc1","inchi_key":"GIKNHHRFLCDOEU-UHFFFAOYSA-N","target":"TAAR1","MOA":"Trace amine associated receptor agonist","NameAliasMer":"hydroxyamphetamine","mergeMOA":"Trace amine associated receptor agonist","mergeTargets":"TAAR1","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Amine ligand-binding receptors; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K11073688","pert_iname":"CPI-1189","canonical_smiles":"CC(=O)Nc1ccc(cc1)C(=O)NC(C)(C)C","inchi_key":"DJKNRCWSXSZACF-UHFFFAOYSA-N","target":"TNF","MOA":"Tumor necrosis factor release inhibitor","NameAliasMer":"CPI-1189","mergeMOA":"Tumor necrosis factor release inhibitor","mergeTargets":"TNF","Ntar":1,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Death Receptor Signalling; Developmental Biology; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Regulation of TNFR1 signaling; Signal Transduction; Signaling by Interleukins; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K78303961","pert_iname":"glycitein","canonical_smiles":"COc1cc2c(cc1O)occ(-c1ccc(O)cc1)c2=O","inchi_key":"DXYUAIFZCFRPTH-UHFFFAOYSA-N","target":"TNF","MOA":"Tumor necrosis factor release inhibitor","NameAliasMer":"glycitein","mergeMOA":"Tumor necrosis factor release inhibitor","mergeTargets":"TNF","Ntar":1,"isLAD":false,"Target_pathway":"Cytokine Signaling in Immune system; Death Receptor Signalling; Developmental Biology; Immune System; Interleukin-10 signaling; Interleukin-4 and Interleukin-13 signaling; Regulation of TNFR1 signaling; Signal Transduction; Signaling by Interleukins; TNF signaling; TNFR1-induced NFkappaB signaling pathway; TNFR1-induced proapoptotic signaling; TNFR1-mediated ceramide production; TNFR2 non-canonical NF-kB pathway; Transcriptional regulation of white adipocyte differentiation"}
{"pert_id":"BRD-K00766422","pert_iname":"sparfosic-acid","canonical_smiles":"OC(=O)C[C@H](NC(=O)CP(O)(O)=O)C(O)=O","inchi_key":"ZZKNRXZVGOYGJT-VKHMYHEASA-N","target":"CAD","MOA":"Aspartate carbamoyltransferase inhibitor","NameAliasMer":"sparfosic-acid","mergeMOA":"Aspartate carbamoyltransferase inhibitor","mergeTargets":"CAD","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of nucleotides; Nucleobase biosynthesis; Pyrimidine biosynthesis"}
{"pert_id":"BRD-K32405725","pert_iname":"etomoxir","canonical_smiles":"CCOC(=O)[C@@]1(CCCCCCOc2ccc(Cl)cc2)CO1","inchi_key":"DZLOHEOHWICNIL-QGZVFWFLSA-N","target":"CPT1A","MOA":"Carnitine palmitoyltransferase inhibitor","is_touchstone":0,"pubchem_cid":"123823","chembl_id":"CHEMBL1531556","molregno":955440,"PubChem_ID":123823,"pref_name":"rac-ETOMOXIR","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"etomoxir","MOAclue":"Carnitine palmitoyltransferase inhibitor","mergeMOA":"Carnitine palmitoyltransferase inhibitor","t_gn_sym":"CPT1A; CPT1B","mergeTargets":"CPT1A; CPT1B","Ntar":2,"isLAD":false,"Target_pathway":"Carnitine metabolism; Circadian Clock; Fatty acid metabolism; Metabolism; Metabolism of lipids; PPARA activates gene expression; RORA activates gene expression; Regulation of lipid metabolism by PPARalpha; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid"}
{"pert_id":"BRD-A67552655","pert_iname":"etomoxir","canonical_smiles":"CCOC(=O)C1(CCCCCCOc2ccc(Cl)cc2)CO1","inchi_key":"DZLOHEOHWICNIL-UHFFFAOYSA-N","target":"CPT1A","MOA":"Carnitine palmitoyltransferase inhibitor","is_touchstone":0,"pubchem_cid":"123823","chembl_id":"CHEMBL1531556","molregno":955440,"PubChem_ID":123823,"pref_name":"rac-ETOMOXIR","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"etomoxir","MOAclue":"Carnitine palmitoyltransferase inhibitor","mergeMOA":"Carnitine palmitoyltransferase inhibitor","t_gn_sym":"CPT1A; CPT1B","mergeTargets":"CPT1A; CPT1B","Ntar":2,"isLAD":false,"Target_pathway":"Carnitine metabolism; Circadian Clock; Fatty acid metabolism; Metabolism; Metabolism of lipids; PPARA activates gene expression; RORA activates gene expression; Regulation of lipid metabolism by PPARalpha; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid"}
{"pert_id":"BRD-K77625572","pert_iname":"etomoxir","canonical_smiles":"OC(=O)[C@]1(CCCCCCOc2ccc(Cl)cc2)CO1","inchi_key":"NWSIRTXVYBEURF-HNNXBMFYSA-N","target":"CPT1A","MOA":"Carnitine palmitoyltransferase inhibitor","is_touchstone":0,"pubchem_cid":"123823","chembl_id":"CHEMBL1531556","molregno":955440,"PubChem_ID":123823,"pref_name":"rac-ETOMOXIR","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"etomoxir","MOAclue":"Carnitine palmitoyltransferase inhibitor","mergeMOA":"Carnitine palmitoyltransferase inhibitor","t_gn_sym":"CPT1A; CPT1B","mergeTargets":"CPT1A; CPT1B","Ntar":2,"isLAD":false,"Target_pathway":"Carnitine metabolism; Circadian Clock; Fatty acid metabolism; Metabolism; Metabolism of lipids; PPARA activates gene expression; RORA activates gene expression; Regulation of lipid metabolism by PPARalpha; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid"}
{"pert_id":"BRD-A19633847","pert_iname":"perhexiline","canonical_smiles":"C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1","inchi_key":"CYXKNKQEMFBLER-UHFFFAOYSA-N","target":"CPT1A; CPT2","MOA":"Carnitine palmitoyltransferase inhibitor","is_touchstone":1,"pubchem_cid":"5284439","chembl_id":"CHEMBL1334033","molregno":757917,"PubChem_ID":5284439,"pref_name":"PERHEXILINE MALEATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1974,"oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1966,"availability_type":-2,"indication_class":"Vasodilator (coronary)","withdrawn_flag":1,"mechanism_of_action":"Carnitine O-palmitoyltransferase 1, muscle isoform inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"It inhibits the mitochondrial enzyme carnitine palmitoyltransferase 1 (CPT-1) and to a lesser extent CPT-2. This causes a shift in myocardial substrate utilisation from long chain fatty acids to carbohydrates, resulting in increased glucose and lactate utilization and increased ATP production for the same O2 consumption as before and consequently increases myocardial efficiency. Perhexiline maleate was also found to inhibit the activity of Mammalian target of rapamycin complex 1 (mTORC1).","selectivity_comment":"It inhibits rat heart and liver carnitine palmitoyltransferase 1 (CPT1) (IC50 = 77 and 148 µM, respectively) and rat heart CPT2 (IC50 = 79 µM). It reversibly inhibits Mammalian target of rapamycin complex 1 (mTORC1) at micromolar concentrations.","NameAliasMer":"perhexiline","MOAclue":"Carnitine palmitoyltransferase inhibitor","mergeMOA":"Carnitine palmitoyltransferase inhibitor; Carnitine O-palmitoyltransferase 1, muscle isoform inhibitor","t_gn_sym":"CPT1A; CPT2; KCNH2","mergeTargets":"CPT1A; CPT2; KCNH2","Ntar":3,"isLAD":false,"Target_pathway":"Cardiac conduction; Carnitine metabolism; Circadian Clock; Fatty acid metabolism; Metabolism; Metabolism of lipids; Muscle contraction; Neuronal System; PPARA activates gene expression; Phase 3 - rapid repolarisation; Potassium Channels; RORA activates gene expression; Regulation of lipid metabolism by PPARalpha; Signal Transduction; Signaling by Nuclear Receptors; Signaling by Retinoic Acid; Voltage gated Potassium channels"}
{"pert_id":"BRD-K55677650","pert_iname":"CO-101244","canonical_smiles":"Cc1ccc(CC2(O)CCN(CCOc3ccc(O)cc3)CC2)cc1","inchi_key":"VKMFDKYCIKEDMR-UHFFFAOYSA-N","target":"GRIN2B","MOA":"Ionotropic glutamate receptor antagonist","is_touchstone":1,"pubchem_cid":"6918409","chembl_id":"CHEMBL317229","molregno":166836,"PubChem_ID":6918409,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"CO-101244","MOAclue":"Ionotropic glutamate receptor antagonist","mergeMOA":"Ionotropic glutamate receptor antagonist","t_gn_sym":"GRIN2B","mergeTargets":"GRIN2B","Ntar":1,"isLAD":false,"Target_pathway":"Activated NTRK2 signals through FYN; Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Axon guidance; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Developmental Biology; EPH-Ephrin signaling; EPHB-mediated forward signaling; Gene expression (Transcription); Generic Transcription Pathway; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; Negative regulation of NMDA receptor-mediated neuronal transmission; Nervous system development; Neurexins and neuroligins; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Post NMDA receptor activation events; Protein-protein interactions at synapses; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Signal Transduction; Signaling by NTRK2 (TRKB); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Synaptic adhesion-like molecules; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K93367411","pert_iname":"BRD-K93367411","canonical_smiles":"OC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O","inchi_key":"LNENLABLFGGAFF-BHDDXSALSA-N","target":"KEAP1","MOA":"Kelch-like ECH-associated protein ligand","is_touchstone":0,"pubchem_cid":"40482356","chembl_id":"CHEMBL3185746","molregno":1675037,"PubChem_ID":40482356,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K93367411","mergeMOA":"Kelch-like ECH-associated protein ligand","mergeTargets":"KEAP1","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen processing: Ubiquitination & Proteasome degradation; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class I MHC mediated antigen processing & presentation; Cytoprotection by HMOX1; Deubiquitination; Immune System; Metabolism of proteins; Neddylation; Post-translational protein modification; ROS sensing by NFE2L2; Regulation of HMOX1 expression and activity; Ub-specific processing proteases"}
{"pert_id":"BRD-K98948170","pert_iname":"BRD-K98948170","canonical_smiles":"OC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O","inchi_key":"LNENLABLFGGAFF-BHIFYINESA-N","target":"KEAP1","MOA":"Kelch-like ECH-associated protein ligand","is_touchstone":0,"pubchem_cid":"56840728","chembl_id":"CHEMBL2381968","molregno":1561382,"PubChem_ID":56840728,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K98948170","mergeMOA":"Kelch-like ECH-associated protein ligand","mergeTargets":"KEAP1","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Antigen processing: Ubiquitination & Proteasome degradation; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Class I MHC mediated antigen processing & presentation; Cytoprotection by HMOX1; Deubiquitination; Immune System; Metabolism of proteins; Neddylation; Post-translational protein modification; ROS sensing by NFE2L2; Regulation of HMOX1 expression and activity; Ub-specific processing proteases"}
{"pert_id":"BRD-A42335949","pert_iname":"alexidine","canonical_smiles":"CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC","inchi_key":"LFVVNPBBFUSSHL-UHFFFAOYSA-N","target":"PTPMT1","MOA":"Phosphatidylglycerophosphatase inhibitor","is_touchstone":0,"pubchem_cid":"18968508","chembl_id":"CHEMBL1487183","molregno":911067,"PubChem_ID":18968508,"pref_name":"ALEXIDINE HYDROCHLORIDE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"alexidine","mergeMOA":"Phosphatidylglycerophosphatase inhibitor","mergeTargets":"PTPMT1","Ntar":1,"isLAD":false,"Target_pathway":"Glycerophospholipid biosynthesis; Metabolism; Metabolism of lipids; Phospholipid metabolism; Synthesis of PG"}
{"pert_id":"BRD-K98174813","pert_iname":"chlorzoxazone","canonical_smiles":"Clc1ccc2oc(=O)[nH]c2c1","inchi_key":"TZFWDZFKRBELIQ-UHFFFAOYSA-N","target":"KCNN4","MOA":"Bacterial 30S ribosomal subunit inhibitor","is_touchstone":0,"pubchem_cid":"2733","chembl_id":"CHEMBL1371","molregno":315123,"PubChem_ID":2733,"DrugBank_ID":"DB00356","pref_name":"CHLORZOXAZONE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1958,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"indication_class":"Relaxant (skeletal muscle)","withdrawn_flag":0,"mechanism_of_action":"Intermediate conductance calcium-activated potassium channel protein 4 opener","action_type":"OPENER","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"chlorzoxazone","mergeMOA":"Bacterial 30S ribosomal subunit inhibitor; Intermediate conductance calcium-activated potassium channel protein 4 opener","t_gn_sym":"KCNMA1","mergeTargets":"KCNN4; KCNMA1","Ntar":2,"isLAD":false,"Target_pathway":"Acetylcholine inhibits contraction of outer hair cells; Ca2+ activated K+ channels; Hemostasis; Neuronal System; Nitric oxide stimulates guanylate cyclase; Platelet homeostasis; Potassium Channels; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; cGMP effects"}
{"pert_id":"BRD-K39746403","pert_iname":"erythromycin-estolate","canonical_smiles":"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O","inchi_key":"TYQXKHPOXXXCTP-CSLYCKPJSA-N","target":"CYP3A4; CYP51A1; ALB; MLNR; KCNH2; ABCB1; SLC47A1","MOA":"Bacterial 50S ribosomal subunit inhibitor","is_touchstone":1,"pubchem_cid":"441371","chembl_id":"CHEMBL2218877","molregno":1449150,"PubChem_ID":441371,"pref_name":"ERYTHROMYCIN ESTOLATE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1967,"oral":1,"parenteral":0,"topical":0,"natural_product":1,"inorganic_flag":0,"usan_year":1962,"availability_type":0,"usan_stem":"-mycin","usan_stem_definition":"antibiotics (Streptomyces strains)","indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Bacterial 70S ribosome inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"erythromycin-estolate","mergeMOA":"Bacterial 50S ribosomal subunit inhibitor; Bacterial 70S ribosome inhibitor","mergeTargets":"CYP3A4; CYP51A1; ALB; MLNR; KCNH2; ABCB1; SLC47A1","Ntar":7,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Abacavir transmembrane transport; Abacavir transport and metabolism; Activation of gene expression by SREBF (SREBP); Aflatoxin activation and detoxification; Bile acid and bile salt metabolism; Binding and Uptake of Ligands by Scavenger Receptors; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cardiac conduction; Cellular response to chemical stress; Cellular responses to stimuli; Cellular responses to stress; Cholesterol biosynthesis; Class A/1 (Rhodopsin-like receptors); Cytochrome P450 - arranged by substrate type; Cytoprotection by HMOX1; Developmental Biology; EGR2 and SOX10-mediated initiation of Schwann cell myelination; Endogenous sterols; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; HDL remodeling; Heme biosynthesis; Heme degradation; Hemostasis; Metabolism; Metabolism of lipids; Metabolism of porphyrins; Metabolism of proteins; Metabolism of steroids; Muscle contraction; Nervous system development; Neuronal System; Peptide ligand-binding receptors; Phase 3 - rapid repolarisation; Phase I - Functionalization of compounds; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Potassium Channels; Recycling of bile acids and salts; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of cholesterol biosynthesis by SREBP (SREBF); Response to elevated platelet cytosolic Ca2+; SLC-mediated transmembrane transport; Scavenging of heme from plasma; Signal Transduction; Signaling by GPCR; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of organic anions; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vesicle-mediated transport; Voltage gated Potassium channels; Xenobiotics"}
{"pert_id":"BRD-K66876909","pert_iname":"linezolid","canonical_smiles":"CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1","inchi_key":"TYZROVQLWOKYKF-ZDUSSCGKSA-N","target":"MAOA; MAOB","MOA":"Bacterial 50S ribosomal subunit inhibitor","is_touchstone":1,"pubchem_cid":"441401","chembl_id":"CHEMBL126","molregno":26280,"PubChem_ID":441401,"DrugBank_ID":"DB00601","pref_name":"LINEZOLID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2000,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"availability_type":1,"usan_stem":"-zolid","usan_stem_definition":"oxazolidinone antibacterials","indication_class":"Antibacterial","withdrawn_flag":0,"mechanism_of_action":"Bacterial 70S ribosome inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Indicated for Staphylococcus aureus, Streptococcus pneumoniae, Streptococcus pyogenes, Streptococcus agalactiae, Enterococcus faecium","NameAliasMer":"linezolid","MOAclue":"Bacterial 50S ribosomal subunit inhibitor","mergeMOA":"Bacterial 50S ribosomal subunit inhibitor; Bacterial 70S ribosome inhibitor","t_gn_sym":"MAOA","mergeTargets":"MAOA; MAOB","Ntar":2,"isLAD":false,"Target_pathway":"Amine Oxidase reactions; Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB; Biological oxidations; Cytokine Signaling in Immune system; Defective MAOA causes BRUNS; Disease; Diseases of metabolism; Dopamine clearance from the synaptic cleft; Enzymatic degradation of Dopamine by monoamine oxidase; Enzymatic degradation of dopamine by COMT; Immune System; Interleukin-4 and Interleukin-13 signaling; Metabolic disorders of biological oxidation enzymes; Metabolism; Metabolism of serotonin; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Phase I - Functionalization of compounds; Serotonin clearance from the synaptic cleft; Signaling by Interleukins; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K35687421","pert_iname":"gimeracil","canonical_smiles":"Oc1cc(=O)[nH]cc1Cl","inchi_key":"ZPLQIPFOCGIIHV-UHFFFAOYSA-N","target":"DPYD","MOA":"Dihydropyrimidine dehydrogenase inhibitor","NameAliasMer":"gimeracil","mergeMOA":"Dihydropyrimidine dehydrogenase inhibitor","t_gn_sym":"DPYD","mergeTargets":"DPYD","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of nucleotides; Nucleobase catabolism; Pyrimidine catabolism"}
{"pert_id":"BRD-K38183498","pert_iname":"clonazepam","canonical_smiles":"[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1","inchi_key":"DGBIGWXXNGSACT-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ","MOA":"GABA benzodiazepine site receptor agonist","NameAliasMer":"clonazepam","mergeMOA":"GABA benzodiazepine site receptor agonist","t_gn_sym":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; NR1I2; TSPO","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRG1; GABRG2; GABRG3; GABRP; GABRQ; NR1I2; TSPO","Ntar":18,"isLAD":false,"Target_pathway":"GABA receptor activation; Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Nuclear Receptor transcription pathway; Post-translational protein modification; Pregnenolone biosynthesis; RNA Polymerase II Transcription; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-A25569250","pert_iname":"KI-16425","canonical_smiles":"CC(OC(=O)Nc1c(C)noc1-c1ccc(CSCCC(O)=O)cc1)c1ccccc1Cl","inchi_key":"LLIFMNUXGDHTRO-UHFFFAOYSA-N","target":"LPAR1; LPAR3","MOA":"Lysophosphatidic acid receptor antagonist","is_touchstone":1,"pubchem_cid":"10367662","chembl_id":"CHEMBL361501","molregno":316115,"PubChem_ID":10367662,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KI-16425","MOAclue":"Lysophosphatidic acid receptor antagonist","mergeMOA":"Lysophosphatidic acid receptor antagonist","t_gn_sym":"LPAR1; LPAR3","mergeTargets":"LPAR1; LPAR3","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Lysosphingolipid and LPA receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A32269193","pert_iname":"VGX-1027","canonical_smiles":"OC(=O)CC1CC(=NO1)c1ccccc1","inchi_key":"MUFJHYRCIHHATF-UHFFFAOYSA-N","target":"TLR4","MOA":"Tumor necrosis factor receptor antagonist","NameAliasMer":"VGX-1027","mergeMOA":"Tumor necrosis factor receptor antagonist","mergeTargets":"TLR4","Ntar":1,"isLAD":false,"Target_pathway":"Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon; Adaptive Immune System; Antigen processing-Cross presentation; Apoptosis; Caspase activation via Death Receptors in the presence of ligand; Caspase activation via extrinsic apoptotic signalling pathway; Cellular responses to stimuli; Cellular responses to stress; Class I MHC mediated antigen processing & presentation; Disease; Diseases associated with the TLR signaling cascade; Diseases of Immune System; ER-Phagosome pathway; Heme signaling; IKK complex recruitment mediated by RIP1; IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation; IRAK4 deficiency (TLR2/4); Immune System; Innate Immune System; MyD88 deficiency (TLR2/4); MyD88 dependent cascade initiated on endosome; MyD88-independent TLR4 cascade; MyD88:MAL(TIRAP) cascade initiated on plasma membrane; Programmed Cell Death; Regulation of TLR by endogenous ligand; TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation; TRAF6-mediated induction of TAK1 complex within TLR4 complex; TRIF(TICAM1)-mediated TLR4 signaling; TRIF-mediated programmed cell death; Toll Like Receptor 2 (TLR2) Cascade; Toll Like Receptor 4 (TLR4) Cascade; Toll Like Receptor 7/8 (TLR7/8) Cascade; Toll Like Receptor 9 (TLR9) Cascade; Toll Like Receptor TLR1:TLR2 Cascade; Toll Like Receptor TLR6:TLR2 Cascade; Toll-like Receptor Cascades"}
{"pert_id":"BRD-K37080523","pert_iname":"isoreserpine","canonical_smiles":"CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6","inchi_key":"QEVHRUUCFGRFIF-VPHNHGCZSA-N","target":"SLC18A1; SLC18A2","MOA":"Vesicular monoamine transporter inhibitor","is_touchstone":1,"pubchem_cid":"5701996","chembl_id":"CHEMBL388848","molregno":373892,"PubChem_ID":5701996,"pref_name":"ISORESERPINE","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"isoreserpine","MOAclue":"Vesicular monoamine transporter inhibitor","mergeMOA":"Vesicular monoamine transporter inhibitor","t_gn_sym":"SIAH1; SLC18A1; SLC18A2","mergeTargets":"SLC18A1; SLC18A2; SIAH1","Ntar":3,"isLAD":false,"Target_pathway":"Adaptive Immune System; Amyloid fiber formation; Antigen processing: Ubiquitination & Proteasome degradation; Axon guidance; Class I MHC mediated antigen processing & presentation; Developmental Biology; Dopamine Neurotransmitter Release Cycle; Immune System; Metabolism of proteins; Na+/Cl- dependent neurotransmitter transporters; Nervous system development; Netrin-1 signaling; Neuronal System; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K44495371","pert_iname":"reserpine","canonical_smiles":"CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1","inchi_key":"QEVHRUUCFGRFIF-UQJIOEFNSA-N","target":"SLC18A1; SLC18A2","MOA":"Vesicular monoamine transporter inhibitor","is_touchstone":0,"pubchem_cid":"11908593","NameAliasMer":"reserpine","MOAclue":"Vesicular monoamine transporter inhibitor","mergeMOA":"Vesicular monoamine transporter inhibitor","t_gn_sym":"ABCG2; BIRC5; DBH; PNMT; SLC18A1; SLC18A2; TH","mergeTargets":"SLC18A1; SLC18A2; ABCG2; BIRC5; DBH; PNMT; TH","Ntar":7,"isLAD":true,"Target_pathway":"Abacavir transmembrane transport; Abacavir transport and metabolism; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Catecholamine biosynthesis; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cytokine Signaling in Immune system; Dopamine Neurotransmitter Release Cycle; EML4 and NUDC in mitotic spindle formation; Gene expression (Transcription); Generic Transcription Pathway; Heme biosynthesis; Heme degradation; Immune System; Interleukin-4 and Interleukin-13 signaling; Iron uptake and transport; M Phase; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of porphyrins; Metabolism of proteins; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Na+/Cl- dependent neurotransmitter transporters; Neddylation; Neuronal System; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Resolution of Sister Chromatid Cohesion; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Serotonin Neurotransmitter Release Cycle; Signal Transduction; Signaling by Interleukins; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TP53 Regulates Transcription of Cell Death Genes; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; Transcriptional Regulation by TP53; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K95921201","pert_iname":"reserpine","canonical_smiles":"CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1","inchi_key":"QEVHRUUCFGRFIF-MDEJGZGSSA-N","target":"SLC18A1; SLC18A2","MOA":"Vesicular monoamine transporter inhibitor","is_touchstone":0,"pubchem_cid":"11908593","NameAliasMer":"reserpine","MOAclue":"Vesicular monoamine transporter inhibitor","mergeMOA":"Vesicular monoamine transporter inhibitor","t_gn_sym":"ABCG2; BIRC5; DBH; PNMT; SLC18A1; SLC18A2; TH","mergeTargets":"SLC18A1; SLC18A2; ABCG2; BIRC5; DBH; PNMT; TH","Ntar":7,"isLAD":true,"Target_pathway":"Abacavir transmembrane transport; Abacavir transport and metabolism; Amplification  of signal from unattached  kinetochores via a MAD2  inhibitory signal; Amplification of signal from the kinetochores; Catecholamine biosynthesis; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cytokine Signaling in Immune system; Dopamine Neurotransmitter Release Cycle; EML4 and NUDC in mitotic spindle formation; Gene expression (Transcription); Generic Transcription Pathway; Heme biosynthesis; Heme degradation; Immune System; Interleukin-4 and Interleukin-13 signaling; Iron uptake and transport; M Phase; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of porphyrins; Metabolism of proteins; Mitotic Anaphase; Mitotic Metaphase and Anaphase; Mitotic Prometaphase; Mitotic Spindle Checkpoint; Na+/Cl- dependent neurotransmitter transporters; Neddylation; Neuronal System; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases Activate Formins; RNA Polymerase II Transcription; Resolution of Sister Chromatid Cohesion; SLC-mediated transmembrane transport; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA replication proteins; Separation of Sister Chromatids; Serotonin Neurotransmitter Release Cycle; Signal Transduction; Signaling by Interleukins; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TP53 Regulates Transcription of Cell Death Genes; TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain; Transcriptional Regulation by TP53; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K24125544","pert_iname":"tetrabenazine","canonical_smiles":"COc1cc2CCN3C[C@@H](CC(C)C)C(=O)C[C@@H]3c2cc1OC","inchi_key":"MKJIEFSOBYUXJB-GDBMZVCRSA-N","target":"SLC18A2","MOA":"Vesicular monoamine transporter inhibitor","is_touchstone":0,"pubchem_cid":"6018","chembl_id":"CHEMBL117785","molregno":193281,"PubChem_ID":6018,"DrugBank_ID":"DB04844","pref_name":"TETRABENAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2008,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2014,"availability_type":1,"withdrawn_flag":0,"mechanism_of_action":"Synaptic vesicular amine transporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"tetrabenazine","MOAclue":"Vesicular monoamine transporter inhibitor","mergeMOA":"Vesicular monoamine transporter inhibitor; Synaptic vesicular amine transporter inhibitor","t_gn_sym":"SLC18A1; SLC18A2","mergeTargets":"SLC18A2; SLC18A1","Ntar":2,"isLAD":false,"Target_pathway":"Dopamine Neurotransmitter Release Cycle; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K95739795","pert_iname":"tetrabenazine","canonical_smiles":"COc1cc2CCN3C[C@H](CC(C)C)C(=O)C[C@H]3c2cc1OC","inchi_key":"MKJIEFSOBYUXJB-HOCLYGCPSA-N","target":"SLC18A2","MOA":"Vesicular monoamine transporter inhibitor","is_touchstone":0,"pubchem_cid":"6018","chembl_id":"CHEMBL117785","molregno":193281,"PubChem_ID":6018,"DrugBank_ID":"DB04844","pref_name":"TETRABENAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2008,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2014,"availability_type":1,"withdrawn_flag":0,"mechanism_of_action":"Synaptic vesicular amine transporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"tetrabenazine","MOAclue":"Vesicular monoamine transporter inhibitor","mergeMOA":"Vesicular monoamine transporter inhibitor; Synaptic vesicular amine transporter inhibitor","t_gn_sym":"SLC18A1; SLC18A2","mergeTargets":"SLC18A2; SLC18A1","Ntar":2,"isLAD":false,"Target_pathway":"Dopamine Neurotransmitter Release Cycle; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-A47564106","pert_iname":"tetrabenazine","canonical_smiles":"COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC","inchi_key":"MKJIEFSOBYUXJB-UHFFFAOYSA-N","target":"SLC18A2","MOA":"Vesicular monoamine transporter inhibitor","is_touchstone":0,"pubchem_cid":"6018","chembl_id":"CHEMBL117785","molregno":193281,"PubChem_ID":6018,"DrugBank_ID":"DB04844","pref_name":"TETRABENAZINE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":2008,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":2014,"availability_type":1,"withdrawn_flag":0,"mechanism_of_action":"Synaptic vesicular amine transporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"tetrabenazine","MOAclue":"Vesicular monoamine transporter inhibitor","mergeMOA":"Vesicular monoamine transporter inhibitor; Synaptic vesicular amine transporter inhibitor","t_gn_sym":"SLC18A1; SLC18A2","mergeTargets":"SLC18A2; SLC18A1","Ntar":2,"isLAD":false,"Target_pathway":"Dopamine Neurotransmitter Release Cycle; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K64642496","pert_iname":"KO-143","canonical_smiles":"COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O","inchi_key":"NXNRAECHCJZNRF-JBACZVJFSA-N","target":"ABCG2","MOA":"Breast cancer resistance protein inhibitor","NameAliasMer":"KO-143","mergeMOA":"Breast cancer resistance protein inhibitor","mergeTargets":"ABCG2","Ntar":1,"isLAD":false,"Target_pathway":"Abacavir transmembrane transport; Abacavir transport and metabolism; Heme biosynthesis; Heme degradation; Iron uptake and transport; Metabolism; Metabolism of porphyrins; Transport of small molecules"}
{"pert_id":"BRD-K30550578","pert_iname":"PF-04620110","canonical_smiles":"Nc1ncnc2OCCN(c3ccc(cc3)[C@H]3CC[C@H](CC(O)=O)CC3)C(=O)c12","inchi_key":"GEVVQZHMFVFGLN-HDJSIYSDSA-N","target":"DGAT1","MOA":"Diacylglycerol O acyltransferase inhibitor","NameAliasMer":"PF-04620110","mergeMOA":"Diacylglycerol O acyltransferase inhibitor","t_gn_sym":"DGAT1","mergeTargets":"DGAT1","Ntar":1,"isLAD":false,"Target_pathway":"Acyl chain remodeling of DAG and TAG; Glycerophospholipid biosynthesis; Immune System; Innate Immune System; Metabolism; Metabolism of lipids; Neutrophil degranulation; Phospholipid metabolism; Triglyceride biosynthesis; Triglyceride metabolism"}
{"pert_id":"BRD-A19585813","pert_iname":"methylphenidate","canonical_smiles":"COC(=O)C(C1CCCCN1)c1ccccc1","inchi_key":"DUGOZIWVEXMGBE-UHFFFAOYSA-N","target":"SLC6A2; SLC6A3","MOA":"Dopamine-norepinephrine reuptake inhibitor","NameAliasMer":"methylphenidate","mergeMOA":"Dopamine-norepinephrine reuptake inhibitor","t_gn_sym":"SLC18A2; SLC6A2; SLC6A3; SLC6A4","mergeTargets":"SLC6A2; SLC6A3; SLC18A2; SLC6A4","Ntar":4,"isLAD":false,"Target_pathway":"Defective SLC6A2 causes orthostatic intolerance (OI); Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS); Disease; Disorders of transmembrane transporters; Dopamine Neurotransmitter Release Cycle; Dopamine clearance from the synaptic cleft; Na+/Cl- dependent neurotransmitter transporters; Neuronal System; Neurotransmitter clearance; Neurotransmitter release cycle; Norepinephrine Neurotransmitter Release Cycle; SLC transporter disorders; SLC-mediated transmembrane transport; Serotonin Neurotransmitter Release Cycle; Serotonin clearance from the synaptic cleft; Transmission across Chemical Synapses; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K72264770","pert_iname":"QW-BI-011","canonical_smiles":"COC(=O)c1ccc2n(CCCc3ccccc3)c(NC(=O)c4ccccc4)nc2c1","inchi_key":"UCGWYCMPZXDHNR-UHFFFAOYSA-N","target":"EHMT2","MOA":"Histone lysine methyltransferase inhibitor","is_touchstone":1,"pubchem_cid":"0","NameAliasMer":"QW-BI-011","MOAclue":"Histone lysine methyltransferase inhibitor","mergeMOA":"Histone lysine methyltransferase inhibitor","t_gn_sym":"EHMT2","mergeTargets":"EHMT2","Ntar":1,"isLAD":false,"Target_pathway":"Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; Epigenetic regulation of gene expression; Gene expression (Transcription); Generic Transcription Pathway; PKMTs methylate histone lysines; Positive epigenetic regulation of rRNA expression; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Senescence-Associated Secretory Phenotype (SASP); Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX"}
{"pert_id":"BRD-A85860691","pert_iname":"chaetocin","canonical_smiles":"CN1C(=O)C23CC4(C(Nc5ccccc54)N3C(=O)C1(CO)SS2)C67CC8(SSC9(CO)N(C)C8=O)N(C7Nc%10ccccc%106)C9=O","inchi_key":"PZPPOCZWRGNKIR-UHFFFAOYSA-N","target":"SUV39H1","MOA":"Histone lysine methyltransferase inhibitor","is_touchstone":1,"pubchem_cid":"161591","NameAliasMer":"chaetocin","MOAclue":"Histone lysine methyltransferase inhibitor","mergeMOA":"Histone lysine methyltransferase inhibitor","t_gn_sym":"EHMT2; SUV39H1","mergeTargets":"SUV39H1; EHMT2","Ntar":2,"isLAD":false,"Target_pathway":"Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; Epigenetic regulation of gene expression; Gene expression (Transcription); Generic Transcription Pathway; Negative epigenetic regulation of rRNA expression; PKMTs methylate histone lysines; Positive epigenetic regulation of rRNA expression; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; SIRT1 negatively regulates rRNA expression; Senescence-Associated Secretory Phenotype (SASP); Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX"}
{"pert_id":"BRD-K06426971","pert_iname":"ryuvidine","canonical_smiles":"Cc1nc2c(s1)C(=O)C=C(Nc1ccc(C)cc1)C2=O","inchi_key":"HFPLHASLIOXVGS-UHFFFAOYSA-N","target":"CDK4","MOA":"Histone lysine methyltransferase inhibitor","is_touchstone":1,"pubchem_cid":"481747","chembl_id":"CHEMBL290904","molregno":60417,"PubChem_ID":481747,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"ryuvidine","MOAclue":"Histone lysine methyltransferase inhibitor","mergeMOA":"Histone lysine methyltransferase inhibitor","t_gn_sym":"CDK2; CDK4","mergeTargets":"CDK4; CDK2","Ntar":2,"isLAD":false,"Target_pathway":"APC/C-mediated degradation of cell cycle proteins; Aberrant regulation of mitotic G1/S transition in cancer due to RB1 defects; Aberrant regulation of mitotic cell cycle due to RB1 defects; Activation of ATR in response to replication stress; Activation of the pre-replicative complex; CDK-mediated phosphorylation and removal of Cdc6; Cell Cycle; Cell Cycle Checkpoints; Cell Cycle, Mitotic; Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; Chromosome Maintenance; Cyclin A/B1/B2 associated events during G2/M transition; Cyclin A:Cdk2-associated events at S phase entry; Cyclin D associated events in G1; Cyclin E associated events during G1/S transition; DNA Damage/Telomere Stress Induced Senescence; DNA Double-Strand Break Repair; DNA Repair; DNA Replication; DNA Replication Pre-Initiation; Defective binding of RB1 mutants to E2F1,(E2F2, E2F3); Developmental Biology; Disease; Diseases of Cellular Senescence; Diseases of cellular response to stress; Diseases of mitotic cell cycle; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oncogene Induced Senescence Due to p16INK4A Defects; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4; Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6; Evasion of Oxidative Stress Induced Senescence Due to p16INK4A Defects; Extension of Telomeres; Factors involved in megakaryocyte development and platelet production; G0 and Early G1; G1 Phase; G1/S DNA Damage Checkpoints; G1/S Transition; G2 Phase; G2/M Checkpoints; G2/M Transition; Gene expression (Transcription); Generic Transcription Pathway; HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA); Hemostasis; Homology Directed Repair; Meiosis; Meiotic recombination; Mitotic G1 phase and G1/S transition; Mitotic G2-G2/M phases; Oncogene Induced Senescence; Orc1 removal from chromatin; Oxidative Stress Induced Senescence; PTK6 Regulates Cell Cycle; Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes; Processing of DNA double-strand break ends; RMTs methylate histone arginines; RNA Polymerase II Transcription; Regulation of APC/C activators between G1/S and early anaphase; Regulation of TP53 Activity; Regulation of TP53 Activity through Phosphorylation; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of mitotic cell cycle; Reproduction; S Phase; SCF(Skp2)-mediated degradation of p27/p21; Senescence-Associated Secretory Phenotype (SASP); Signal Transduction; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Switching of origins to a post-replicative state; Synthesis of DNA; TP53 Regulates Transcription of Cell Cycle Genes; TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest; Telomere Extension By Telomerase; Telomere Maintenance; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Transcriptional regulation of granulopoiesis; Transcriptional regulation of white adipocyte differentiation; Ubiquitin-dependent degradation of Cyclin D; p53-Dependent G1 DNA Damage Response; p53-Dependent G1/S DNA damage checkpoint"}
{"pert_id":"BRD-K74236984","pert_iname":"UNC-0321","canonical_smiles":"COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCOCCN(C)C)N1CCCN(C)CC1","inchi_key":"AULLUGALUBVBDD-UHFFFAOYSA-N","target":"EHMT2","MOA":"Histone lysine methyltransferase inhibitor","is_touchstone":1,"pubchem_cid":"46901937","chembl_id":"CHEMBL1214066","molregno":685916,"PubChem_ID":46901937,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"UNC-0321","MOAclue":"Histone lysine methyltransferase inhibitor","mergeMOA":"Histone lysine methyltransferase inhibitor","t_gn_sym":"EHMT2","mergeTargets":"EHMT2","Ntar":1,"isLAD":false,"Target_pathway":"Cellular Senescence; Cellular responses to stimuli; Cellular responses to stress; Chromatin modifying enzymes; Chromatin organization; ERCC6 (CSB) and EHMT2 (G9a) positively regulate rRNA expression; Epigenetic regulation of gene expression; Gene expression (Transcription); Generic Transcription Pathway; PKMTs methylate histone lysines; Positive epigenetic regulation of rRNA expression; RNA Polymerase I Promoter Clearance; RNA Polymerase I Transcription; RNA Polymerase I Transcription Initiation; RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Activity through Methylation; Senescence-Associated Secretory Phenotype (SASP); Transcriptional Regulation by E2F6; Transcriptional Regulation by TP53; Transcriptional Regulation by VENTX"}
{"pert_id":"BRD-A02481876","pert_iname":"importazole","canonical_smiles":"CC(Nc1nc(nc2ccccc12)N3CCCC3)c4ccccc4","inchi_key":"HKGJEZIGDHFJFL-UHFFFAOYSA-N","target":"KPNB1","MOA":"Importin-beta transport receptor inhibitor","is_touchstone":1,"pubchem_cid":"2949965","chembl_id":"CHEMBL1498173","molregno":922057,"PubChem_ID":2949965,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"importazole","MOAclue":"Importin-beta transport receptor inhibitor","mergeMOA":"Importin-beta transport receptor inhibitor","t_gn_sym":"KPNB1","mergeTargets":"KPNB1","Ntar":1,"isLAD":false,"Target_pathway":"Antiviral mechanism by IFN-stimulated genes; Apoptosis; Apoptosis induced DNA fragmentation; Apoptotic execution phase; Cell Cycle; Cell Cycle, Mitotic; Cytokine Signaling in Immune system; Disease; HIV Infection; Host Interactions of HIV factors; ISG15 antiviral mechanism; Immune System; Infection with Mycobacterium tuberculosis; Infectious disease; Influenza Infection; Inhibition of nitric oxide production; Initiation of Nuclear Envelope (NE) Reformation; Innate Immune System; Interactions of Rev with host cellular proteins; Interferon Signaling; M Phase; Metabolism; Metabolism of lipids; Metabolism of steroids; Mitotic Anaphase; Mitotic Metaphase and Anaphase; NS1 Mediated Effects on Host Pathways; Neutrophil degranulation; Nuclear Envelope (NE) Reassembly; Nuclear import of Rev protein; Postmitotic nuclear pore complex (NPC) reformation; Programmed Cell Death; Regulation of cholesterol biosynthesis by SREBP (SREBF); Response of Mtb to phagocytosis; Suppression of phagosomal maturation; Transport of Ribonucleoproteins into the Host Nucleus"}
{"pert_id":"BRD-K99063460","pert_iname":"didanosine","canonical_smiles":"OC[C@@H]1CC[C@@H](O1)n1cnc2c(O)ncnc12","inchi_key":"BXZVVICBKDXVGW-NKWVEPMBSA-N","target":"PNP","MOA":"Nucleoside reverse transcriptase inhibitor","is_touchstone":1,"pubchem_cid":"50599","NameAliasMer":"didanosine","MOAclue":"Nucleoside reverse transcriptase inhibitor","mergeMOA":"Nucleoside reverse transcriptase inhibitor","t_gn_sym":"PNP","mergeTargets":"PNP","Ntar":1,"isLAD":false,"Target_pathway":"Immune System; Innate Immune System; Metabolism; Metabolism of nucleotides; Neutrophil degranulation; Nucleobase catabolism; Nucleotide salvage; Purine catabolism; Purine salvage"}
{"pert_id":"BRD-K23190681","pert_iname":"AV-412","canonical_smiles":"CN1CCN(CC1)C(C)(C)C#Cc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=C","inchi_key":"ZAJXXUDARPGGOC-UHFFFAOYSA-N","target":"EGFR; ERBB2","MOA":"Receptor tyrosine protein kinase inhibitor","NameAliasMer":"AV-412","mergeMOA":"Receptor tyrosine protein kinase inhibitor","t_gn_sym":"EGFR; ERBB2","mergeTargets":"EGFR; ERBB2","Ntar":2,"isLAD":false,"Target_pathway":"Axon guidance; Cargo recognition for clathrin-mediated endocytosis; Clathrin-mediated endocytosis; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by EGFRvIII; Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; EGFR Transactivation by Gastrin; EGFR downregulation; EGFR interacts with phospholipase C-gamma; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; G alpha (q) signalling events; GAB1 signalosome; GPCR downstream signalling; GRB2 events in EGFR signaling; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gastrin-CREB signalling pathway via PKC and MAPK; Gene expression (Transcription); Generic Transcription Pathway; HCMV Early Events; HCMV Infection; Infectious disease; Inhibition of Signaling by Overexpressed EGFR; Intracellular signaling by second messengers; L1CAM interactions; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Membrane Trafficking; NOTCH3 Activation and Transmission of Signal to the Nucleus; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; PTK6 promotes HIF1A stabilization; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in EGFR signaling; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signal transduction by L1; Signaling by EGFR; Signaling by EGFR in Cancer; Signaling by EGFRvIII in Cancer; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by ERBB4; Signaling by GPCR; Signaling by Ligand-Responsive EGFR Variants in Cancer; Signaling by NOTCH; Signaling by NOTCH3; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by Overexpressed Wild-Type EGFR in Cancer; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors; Vesicle-mediated transport"}
{"pert_id":"BRD-K19061412","pert_iname":"mubritinib","canonical_smiles":"FC(F)(F)c1ccc(C=Cc2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1","inchi_key":"ZTFBIUXIQYRUNT-MDWZMJQESA-N","target":"ERBB2","MOA":"Receptor tyrosine protein kinase inhibitor","NameAliasMer":"mubritinib","mergeMOA":"Receptor tyrosine protein kinase inhibitor","t_gn_sym":"ERBB2","mergeTargets":"ERBB2","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Constitutive Signaling by Overexpressed ERBB2; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; Drug resistance in ERBB2 KD mutants; Drug resistance in ERBB2 TMD/JMD mutants; Drug-mediated inhibition of ERBB2 signaling; ERBB2 Activates PTK6 Signaling; ERBB2 Regulates Cell Motility; GRB2 events in ERBB2 signaling; GRB7 events in ERBB2 signaling; Gene expression (Transcription); Generic Transcription Pathway; Intracellular signaling by second messengers; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K events in ERBB2 signaling; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PLCG1 events in ERBB2 signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Resistance of ERBB2 KD mutants to AEE788; Resistance of ERBB2 KD mutants to afatinib; Resistance of ERBB2 KD mutants to lapatinib; Resistance of ERBB2 KD mutants to neratinib; Resistance of ERBB2 KD mutants to osimertinib; Resistance of ERBB2 KD mutants to sapitinib; Resistance of ERBB2 KD mutants to tesevatinib; Resistance of ERBB2 KD mutants to trastuzumab; SHC1 events in ERBB2 signaling; Sema4D in semaphorin signaling; Sema4D induced cell migration and growth-cone collapse; Semaphorin interactions; Signal Transduction; Signaling by ERBB2; Signaling by ERBB2 ECD mutants; Signaling by ERBB2 KD Mutants; Signaling by ERBB2 TMD/JMD mutants; Signaling by ERBB2 in Cancer; Signaling by Non-Receptor Tyrosine Kinases; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K19859123","pert_iname":"CCMI","canonical_smiles":"Cc1cc(on1)C(=C/Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1","inchi_key":"VMAKIACTLSBBIY-GZTJUZNOSA-N","target":"CHRNA7","MOA":"Acetylcholine receptor allosteric modulator","NameAliasMer":"CCMI","mergeMOA":"Acetylcholine receptor allosteric modulator","mergeTargets":"CHRNA7","Ntar":1,"isLAD":false,"Target_pathway":"Acetylcholine binding and downstream events; Highly calcium permeable postsynaptic nicotinic acetylcholine receptors; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Postsynaptic nicotinic acetylcholine receptors; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K18849474","pert_iname":"dalcetrapib","canonical_smiles":"CCC(CC)CC1(CCCCC1)C(=O)Nc1ccccc1SC(=O)C(C)C","inchi_key":"YZQLWPMZQVHJED-UHFFFAOYSA-N","target":"CETP","MOA":"Cholesterylester transfer protein inhibitor","NameAliasMer":"dalcetrapib","mergeMOA":"Cholesterylester transfer protein inhibitor","t_gn_sym":"CETP","mergeTargets":"CETP","Ntar":1,"isLAD":false,"Target_pathway":"HDL remodeling; LDL remodeling; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Signal Transduction; Signaling by Nuclear Receptors; Transport of small molecules"}
{"pert_id":"BRD-A05874290","pert_iname":"DL-TBOA","canonical_smiles":"NC(C(OCc1ccccc1)C(=O)O)C(=O)O","inchi_key":"BYOBCYXURWDEDS-UHFFFAOYSA-N","target":"SLC1A1; SLC1A2; SLC1A3","MOA":"Excitatory amino acid transporter inhibitor","NameAliasMer":"DL-TBOA","mergeMOA":"Excitatory amino acid transporter inhibitor","t_gn_sym":"SLC1A2","mergeTargets":"SLC1A1; SLC1A2; SLC1A3","Ntar":3,"isLAD":false,"Target_pathway":"Astrocytic Glutamate-Glutamine Uptake And Metabolism; Defective SLC1A1 is implicated in schizophrenia 18 (SCZD18) and dicarboxylic aminoaciduria (DCBXA); Defective SLC1A3 causes episodic ataxia 6 (EA6); Disease; Disorders of transmembrane transporters; Glutamate Neurotransmitter Release Cycle; Neuronal System; Neurotransmitter release cycle; Neurotransmitter uptake and metabolism In glial cells; SLC transporter disorders; SLC-mediated transmembrane transport; Transmission across Chemical Synapses; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K98404142","pert_iname":"BRD-K98404142","canonical_smiles":"C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]2C[C@H](Br)C1=O","inchi_key":"CWVMWSZEMZOUPC-RWUIUEHLSA-N","target":"G6PD","MOA":"Glucose 6-phosphate dehydrogenase inhibitor","is_touchstone":0,"pubchem_cid":"16219061","NameAliasMer":"BRD-K98404142","mergeMOA":"Glucose 6-phosphate dehydrogenase inhibitor","mergeTargets":"G6PD","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Metabolism; Metabolism of carbohydrates; Pentose phosphate pathway; RNA Polymerase II Transcription; TP53 Regulates Metabolic Genes; Transcriptional Regulation by TP53"}
{"pert_id":"BRD-K97963946","pert_iname":"EMD-1214063","canonical_smiles":"CN1CCC(COc2cnc(nc2)-c2cccc(Cn3nc(ccc3=O)-c3cccc(c3)C#N)c2)CC1","inchi_key":"AHYMHWXQRWRBKT-UHFFFAOYSA-N","target":"MET","MOA":"Hepatocyte growth factor receptor inhibitor","NameAliasMer":"EMD-1214063","mergeMOA":"Hepatocyte growth factor receptor inhibitor","mergeTargets":"MET","Ntar":1,"isLAD":false,"Target_pathway":"Axon guidance; Constitutive Signaling by Aberrant PI3K in Cancer; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Gene expression (Transcription); Generic Transcription Pathway; Infectious disease; InlB-mediated entry of Listeria monocytogenes into host cell; Intracellular signaling by second messengers; Listeria monocytogenes entry into host cells; MAPK family signaling cascades; MAPK1/MAPK3 signaling; MECP2 regulates neuronal receptors and channels; MET Receptor Activation; MET activates PI3K/AKT signaling; MET activates PTK2 signaling; MET activates PTPN11; MET activates RAP1 and RAC1; MET activates RAS signaling; MET activates STAT3; MET interacts with TNS proteins; MET promotes cell motility; MET receptor recycling; Negative regulation of MET activity; Negative regulation of the PI3K/AKT network; Nervous system development; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Sema4D in semaphorin signaling; Sema4D mediated inhibition of cell attachment and migration; Semaphorin interactions; Signal Transduction; Signaling by MET; Signaling by Receptor Tyrosine Kinases; Transcriptional Regulation by MECP2"}
{"pert_id":"BRD-K01109406","pert_iname":"nitisinone","canonical_smiles":"[O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F","inchi_key":"OUBCNLGXQFSTLU-UHFFFAOYSA-N","target":"HPD","MOA":"Hydroxyphenylpyruvate dioxygenase inhibitor","NameAliasMer":"nitisinone","mergeMOA":"Hydroxyphenylpyruvate dioxygenase inhibitor","t_gn_sym":"HPD","mergeTargets":"HPD","Ntar":1,"isLAD":false,"Target_pathway":"Metabolism; Metabolism of amino acids and derivatives; Phenylalanine and tyrosine metabolism; Tyrosine catabolism"}
{"pert_id":"BRD-K19059335","pert_iname":"BRD-K19059335","canonical_smiles":"Clc1ccc2NC(=O)CN=C(c3ccc[nH]3)c2c1","inchi_key":"XWNMORIHKRROGW-UHFFFAOYSA-N","target":"RUNX1","MOA":"Runt-related transcription factor inhibitor","is_touchstone":0,"pubchem_cid":"64983","chembl_id":"CHEMBL91609","molregno":147406,"PubChem_ID":64983,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"BRD-K19059335","mergeMOA":"Runt-related transcription factor inhibitor","mergeTargets":"RUNX1","Ntar":1,"isLAD":false,"Target_pathway":"Developmental Biology; ESR-mediated signaling; Estrogen-dependent gene expression; Gene expression (Transcription); Generic Transcription Pathway; Organic cation transport; Organic cation/anion/zwitterion transport; Pre-NOTCH Expression and Processing; Pre-NOTCH Transcription and Translation; RNA Polymerase II Transcription; RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs); RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates expression of components of tight junctions; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; RUNX1 regulates transcription of genes involved in BCR signaling; RUNX1 regulates transcription of genes involved in WNT signaling; RUNX1 regulates transcription of genes involved in differentiation of HSCs; RUNX1 regulates transcription of genes involved in differentiation of keratinocytes; RUNX1 regulates transcription of genes involved in differentiation of myeloid cells; RUNX1 regulates transcription of genes involved in interleukin signaling; RUNX2 regulates genes involved in differentiation of myeloid cells; RUNX3 regulates RUNX1-mediated transcription; RUNX3 regulates p14-ARF; Regulation of RUNX1 Expression and Activity; SLC-mediated transmembrane transport; Signal Transduction; Signaling by NOTCH; Signaling by Nuclear Receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by RUNX3; Transcriptional regulation of granulopoiesis; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules"}
{"pert_id":"BRD-K44366189","pert_iname":"anacetrapib","canonical_smiles":"COc1cc(F)c(cc1-c1ccc(cc1CN1[C@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)C","inchi_key":"MZZLGJHLQGUVPN-WZQKQDCOSA-N","target":"CETP","MOA":"Cholesteryl ester transfer protein inhibitor","NameAliasMer":"anacetrapib","mergeMOA":"Cholesteryl ester transfer protein inhibitor","t_gn_sym":"CETP","mergeTargets":"CETP","Ntar":1,"isLAD":false,"Target_pathway":"HDL remodeling; LDL remodeling; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein remodeling; Signal Transduction; Signaling by Nuclear Receptors; Transport of small molecules"}
{"pert_id":"BRD-K64622987","pert_iname":"torcetrapib","canonical_smiles":"CCOC(=O)N1[C@H](CC)C[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c2cc(ccc12)C(F)(F)F","inchi_key":"CMSGWTNRGKRWGS-WIYYLYMNSA-N","target":"CETP","MOA":"Cholesteryl ester transfer protein inhibitor","NameAliasMer":"torcetrapib","mergeMOA":"Cholesteryl ester transfer protein inhibitor","t_gn_sym":"APOA1; CETP","mergeTargets":"CETP; APOA1","Ntar":2,"isLAD":false,"Target_pathway":"ABC transporter disorders; ABC transporters in lipid homeostasis; ABC-family proteins mediated transport; Amyloid fiber formation; Binding and Uptake of Ligands by Scavenger Receptors; Cellular responses to stimuli; Cellular responses to stress; Chylomicron assembly; Chylomicron remodeling; Defective ABCA1 causes TGD; Disease; Disorders of transmembrane transporters; HDL assembly; HDL clearance; HDL remodeling; Heme signaling; Hemostasis; LDL remodeling; Metabolism; Metabolism of fat-soluble vitamins; Metabolism of lipids; Metabolism of proteins; Metabolism of vitamins and cofactors; NR1H2 and NR1H3-mediated signaling; NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux; PPARA activates gene expression; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Plasma lipoprotein clearance; Plasma lipoprotein remodeling; Platelet activation, signaling and aggregation; Platelet degranulation; Post-translational protein modification; Post-translational protein phosphorylation; Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs); Regulation of lipid metabolism by PPARalpha; Response to elevated platelet cytosolic Ca2+; Retinoid metabolism and transport; Scavenging by Class A Receptors; Scavenging by Class B Receptors; Scavenging of heme from plasma; Sensory Perception; Signal Transduction; Signaling by Nuclear Receptors; Transport of small molecules; Vesicle-mediated transport; Visual phototransduction"}
{"pert_id":"BRD-K01174345","pert_iname":"anamorelin","canonical_smiles":"CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N","inchi_key":"VQPFSIRUEPQQPP-MXBOTTGLSA-N","target":"GHSR","MOA":"Growth hormone secretagogue receptor agonist","NameAliasMer":"anamorelin","mergeMOA":"Growth hormone secretagogue receptor agonist","mergeTargets":"GHSR","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-A41301928","pert_iname":"bongkrek-acid","canonical_smiles":"COC(C/C=C/C=C/CCC=C/CC(C)C=C/C(=CC(=O)O)/CC(=O)O)/C(=CC=C(/C)C(=O)O)/C","inchi_key":"SHCXABJSXUACKU-IPUKGTGASA-N","target":"SLC25A4","MOA":"Mitochondrial ADP, ATP translocase inhibitor","is_touchstone":1,"pubchem_cid":"16760034","NameAliasMer":"bongkrek-acid","MOAclue":"Mitochondrial ADP; ATP translocase inhibitor","mergeMOA":"Mitochondrial ADP, ATP translocase inhibitor; Mitochondrial ADP; ATP translocase inhibitor","t_gn_sym":"SLC25A4","mergeTargets":"SLC25A4","Ntar":1,"isLAD":false,"Target_pathway":"Disease; HIV Infection; Host Interactions of HIV factors; Infectious disease; Interactions of Vpr with host cellular proteins; Mitochondrial protein import; Protein localization; SLC-mediated transmembrane transport; Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane; Transport of small molecules; Transport of vitamins, nucleosides, and related molecules; Vpr-mediated induction of apoptosis by mitochondrial outer membrane permeabilization"}
{"pert_id":"BRD-K78712176","pert_iname":"carbidopa","canonical_smiles":"C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O","inchi_key":"TZFNLOMSOLWIDK-JTQLQIEISA-N","target":"DDC","MOA":"Aromatic L-amino acid decarboxylase inhibitor","is_touchstone":1,"pubchem_cid":"2563","chembl_id":"CHEMBL1179357","molregno":653307,"PubChem_ID":2563,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"carbidopa","MOAclue":"Aromatic L-amino acid decarboxylase inhibitor","mergeMOA":"Aromatic L-amino acid decarboxylase inhibitor","t_gn_sym":"DDC; HDC","mergeTargets":"DDC; HDC","Ntar":2,"isLAD":false,"Target_pathway":"Catecholamine biosynthesis; Histidine catabolism; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Serotonin and melatonin biosynthesis"}
{"pert_id":"BRD-A69512159","pert_iname":"carbidopa","canonical_smiles":"CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O","inchi_key":"TZFNLOMSOLWIDK-UHFFFAOYSA-N","target":"DDC","MOA":"Aromatic L-amino acid decarboxylase inhibitor","is_touchstone":1,"pubchem_cid":"2563","chembl_id":"CHEMBL1179357","molregno":653307,"PubChem_ID":2563,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"carbidopa","MOAclue":"Aromatic L-amino acid decarboxylase inhibitor","mergeMOA":"Aromatic L-amino acid decarboxylase inhibitor","t_gn_sym":"DDC; HDC","mergeTargets":"DDC; HDC","Ntar":2,"isLAD":false,"Target_pathway":"Catecholamine biosynthesis; Histidine catabolism; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Serotonin and melatonin biosynthesis"}
{"pert_id":"BRD-A33833419","pert_iname":"TER-14687","canonical_smiles":"CN(C)CC1Cc2ccccc2C1=O","inchi_key":"IOXRKHWIYNWYFF-UHFFFAOYSA-N","target":"PRKCQ","MOA":"Inhibitor of translocation of PKCq in T cells","is_touchstone":1,"pubchem_cid":"5400","chembl_id":"CHEMBL3545731","molregno":1927577,"PubChem_ID":5400,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TER-14687","MOAclue":"Inhibitor of translocation of PKCq in T cells","mergeMOA":"Inhibitor of translocation of PKCq in T cells","mergeTargets":"PRKCQ","Ntar":1,"isLAD":false,"Target_pathway":"Adaptive Immune System; Apoptosis; Apoptotic cleavage of cellular proteins; Apoptotic execution phase; Axon guidance; Developmental Biology; Downstream TCR signaling; Effects of PIP2 hydrolysis; FCERI mediated NF-kB activation; Fc epsilon receptor (FCERI) signaling; G alpha (q) signalling events; G alpha (z) signalling events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Inactivation, recovery and regulation of the phototransduction cascade; Innate Immune System; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Nervous system development; Netrin-1 signaling; Platelet activation, signaling and aggregation; Programmed Cell Death; RAF/MAP kinase cascade; RAS processing; RNA Polymerase II Transcription; RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function; Sensory Perception; Signal Transduction; Signaling by GPCR; TCR signaling; The phototransduction cascade; Transcriptional regulation by RUNX1; Visual phototransduction"}
{"pert_id":"BRD-A62434282","pert_iname":"goserelin","canonical_smiles":"CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O","inchi_key":"BLCLNMBMMGCOAS-KJLMDEBVSA-N","target":"GNRHR","MOA":"Luteinizing hormone releasing hormone agonist","is_touchstone":1,"pubchem_cid":"23581804","NameAliasMer":"goserelin","MOAclue":"Gonadotropin releasing factor hormone receptor agonist; Luteinizing hormone releasing hormone agonist","mergeMOA":"Luteinizing hormone releasing hormone agonist; Gonadotropin releasing factor hormone receptor agonist","t_gn_sym":"GNRH1; GNRHR; LHCGR","mergeTargets":"GNRHR; GNRH1; LHCGR","Ntar":3,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (q) signalling events; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hormone ligand-binding receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K41731458","pert_iname":"triclosan","canonical_smiles":"Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl","inchi_key":"XEFQLINVKFYRCS-UHFFFAOYSA-N","target":"DNMT1","MOA":"Enoyl-acyl-carrier protein reductase inhibitor","is_touchstone":1,"pubchem_cid":"NotFound","NameAliasMer":"triclosan","MOAclue":"Enoyl-[acyl-carrier-protein] reductase [NADH] inhibitor","mergeMOA":"Enoyl-acyl-carrier protein reductase inhibitor; Enoyl-[acyl-carrier-protein] reductase [NADH] inhibitor","t_gn_sym":"AR; DNMT1; NR1I2; NR1I3; PPARG; TPO","mergeTargets":"DNMT1; AR; NR1I2; NR1I3; PPARG; TPO","Ntar":6,"isLAD":false,"Target_pathway":"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3; Cellular responses to stimuli; Cellular responses to stress; DNA methylation; Defective pyroptosis; Deubiquitination; Developmental Biology; Disease; Diseases of programmed cell death; Epigenetic regulation of gene expression; Gene expression (Transcription); Generic Transcription Pathway; HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand; Intracellular signaling by second messengers; MECP2 regulates transcription factors; Metabolism; Metabolism of amine-derived hormones; Metabolism of amino acids and derivatives; Metabolism of lipids; Metabolism of proteins; Negative epigenetic regulation of rRNA expression; NoRC negatively regulates rRNA expression; Nuclear Receptor transcription pathway; PIP3 activates AKT signaling; PPARA activates gene expression; PRC2 methylates histones and DNA; PTEN Regulation; Post-translational protein modification; RHO GTPase Effectors; RHO GTPases activate PKNs; RNA Polymerase II Transcription; RUNX2 regulates bone development; RUNX2 regulates osteoblast differentiation; Regulation of PTEN gene transcription; Regulation of lipid metabolism by PPARalpha; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of DNA methylation proteins; SUMOylation of intracellular receptors; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Thyroxine biosynthesis; Transcriptional Regulation by MECP2; Transcriptional regulation by RUNX2; Transcriptional regulation of white adipocyte differentiation; Ub-specific processing proteases"}
{"pert_id":"BRD-K12885236","pert_iname":"dapivirine","canonical_smiles":"Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1","inchi_key":"ILAYIAGXTHKHNT-UHFFFAOYSA-N","target":"CYP3A4; CYP3A5","MOA":"Non-nucleoside reverse transcriptase inhibitor","NameAliasMer":"dapivirine","mergeMOA":"Non-nucleoside reverse transcriptase inhibitor","mergeTargets":"CYP3A4; CYP3A5","Ntar":2,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytochrome P450 - arranged by substrate type; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Xenobiotics"}
{"pert_id":"BRD-K34068325","pert_iname":"delavirdine","canonical_smiles":"CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1","inchi_key":"WHBIGIKBNXZKFE-UHFFFAOYSA-N","target":"CYP3A4","MOA":"Non-nucleoside reverse transcriptase inhibitor","NameAliasMer":"delavirdine","mergeMOA":"Non-nucleoside reverse transcriptase inhibitor","mergeTargets":"CYP3A4","Ntar":1,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); Cytochrome P450 - arranged by substrate type; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Xenobiotics"}
{"pert_id":"BRD-K74717603","pert_iname":"etravirine","canonical_smiles":"Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N","inchi_key":"PYGWGZALEOIKDF-UHFFFAOYSA-N","target":"CYP2C19; CYP2C9; CYP3A4","MOA":"Non-nucleoside reverse transcriptase inhibitor","NameAliasMer":"etravirine","mergeMOA":"Non-nucleoside reverse transcriptase inhibitor","mergeTargets":"CYP2C19; CYP2C9; CYP3A4","Ntar":3,"isLAD":false,"Target_pathway":"Aflatoxin activation and detoxification; Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cytochrome P450 - arranged by substrate type; Fatty acid metabolism; Metabolism; Metabolism of lipids; Phase I - Functionalization of compounds; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Xenobiotics"}
{"pert_id":"BRD-K97233161","pert_iname":"ABT-491","canonical_smiles":"CN(C)C(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc34)c(F)c2)c2c(cccc12)C#C","inchi_key":"GDLNHSUSOZEAOR-UHFFFAOYSA-N","target":"PTAFR","MOA":"Platelet activating factor receptor antagonist","NameAliasMer":"ABT-491","mergeMOA":"Platelet activating factor receptor antagonist","mergeTargets":"PTAFR","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Neutrophil degranulation; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-K28115081","pert_iname":"apafant","canonical_smiles":"Cc1nnc2CN=C(c3cc(CCC(=O)N4CCOCC4)sc3-n12)c1ccccc1Cl","inchi_key":"JGPJQFOROWSRRS-UHFFFAOYSA-N","target":"PTAFR","MOA":"Platelet activating factor receptor antagonist","is_touchstone":1,"pubchem_cid":"65889","chembl_id":"CHEMBL280164","molregno":24420,"PubChem_ID":65889,"pref_name":"APAFANT","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1997,"usan_stem":"-pafant","usan_stem_definition":"platelet-activating factor antagonists","indication_class":"Platelet Activating Factor Antagonist","withdrawn_flag":0,"NameAliasMer":"apafant","MOAclue":"Platelet activating factor receptor antagonist","mergeMOA":"Platelet activating factor receptor antagonist","t_gn_sym":"PTAFR","mergeTargets":"PTAFR","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Neutrophil degranulation; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-A29289453","pert_iname":"PCA-4248","canonical_smiles":"COC(=O)C1=C(C)NC(C)=C(C1C)C(=O)OCCSc1ccccc1","inchi_key":"DHCNAWNKZMNTIS-UHFFFAOYSA-N","target":"PTAFR","MOA":"Platelet activating factor receptor antagonist","is_touchstone":1,"pubchem_cid":"4698","chembl_id":"CHEMBL1395565","molregno":819449,"PubChem_ID":4698,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"PCA-4248","MOAclue":"Platelet activating factor receptor antagonist","mergeMOA":"Platelet activating factor receptor antagonist","t_gn_sym":"PTAFR","mergeTargets":"PTAFR","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Immune System; Innate Immune System; Interferon Signaling; Interferon gamma signaling; Interleukin-10 signaling; Neutrophil degranulation; Signal Transduction; Signaling by GPCR; Signaling by Interleukins"}
{"pert_id":"BRD-A16997652","pert_iname":"protirelin","canonical_smiles":"NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1","inchi_key":"XNSAINXGIQZQOO-UHFFFAOYSA-N","target":"TRHR","MOA":"Thyrotropin releasing hormone receptor agonist","NameAliasMer":"protirelin","mergeMOA":"Thyrotropin releasing hormone receptor agonist","t_gn_sym":"TRHR","mergeTargets":"TRHR","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K93869735","pert_iname":"taltirelin","canonical_smiles":"CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O","inchi_key":"LQZAIAZUDWIVPM-SRVKXCTJSA-N","target":"TRHR","MOA":"Thyrotropin releasing hormone receptor agonist","NameAliasMer":"taltirelin","mergeMOA":"Thyrotropin releasing hormone receptor agonist","mergeTargets":"TRHR","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Peptide ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K70241288","pert_iname":"L-692585","canonical_smiles":"C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)C1=O","inchi_key":"AYBCFPXLXOLPIZ-JIPXPUAJSA-N","target":"GHSR","MOA":"Growth hormone releasing peptide ligand agonist","is_touchstone":1,"pubchem_cid":"9872740","chembl_id":"CHEMBL13600","molregno":13157,"PubChem_ID":9872740,"pref_name":"L-692585","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"L-692585","MOAclue":"Growth hormone releasing peptide ligand agonist","mergeMOA":"Growth hormone releasing peptide ligand agonist","t_gn_sym":"GH1; GHSR","mergeTargets":"GHSR; GH1","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); Cytokine Signaling in Immune system; G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Growth hormone receptor signaling; Immune System; Metabolism of proteins; Peptide hormone metabolism; Peptide ligand-binding receptors; Prolactin receptor signaling; Signal Transduction; Signaling by GPCR; Synthesis, secretion, and deacylation of Ghrelin"}
{"pert_id":"BRD-K58550667","pert_iname":"FK-866","canonical_smiles":"O=C(NCCCCC1CCN(CC1)C(=O)c1ccccc1)C=Cc1cccnc1","inchi_key":"KPBNHDGDUADAGP-VAWYXSNFSA-N","target":"NAMPT","MOA":"Niacinamide phosphoribosyltransferase inhibitor","is_touchstone":0,"pubchem_cid":"6914657","chembl_id":"CHEMBL566757","molregno":573927,"PubChem_ID":6914657,"DrugBank_ID":"DB12731","pref_name":"DAPORINAD","max_phase":2,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"withdrawn_flag":0,"NameAliasMer":"FK-866","mergeMOA":"Niacinamide phosphoribosyltransferase inhibitor","mergeTargets":"NAMPT","Ntar":1,"isLAD":false,"Target_pathway":"BMAL1:CLOCK,NPAS2 activates circadian gene expression; Circadian Clock; Metabolism; Metabolism of vitamins and cofactors; Metabolism of water-soluble vitamins and cofactors; Nicotinamide salvaging; Nicotinate metabolism"}
{"pert_id":"BRD-K14991967","pert_iname":"GSK-650394","canonical_smiles":"OC(=O)c1ccc(cc1C1CCCC1)-c1c[nH]c2ncc(cc12)-c1ccccc1","inchi_key":"WVSBGSNVCDAMCF-UHFFFAOYSA-N","target":"SGK1","MOA":"Serum/glucocorticoid regulated kinase inhibitor","is_touchstone":0,"pubchem_cid":"25022668","chembl_id":"CHEMBL558642","molregno":565844,"PubChem_ID":25022668,"pref_name":"GSK-650394","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"GSK-650394","mergeMOA":"Serum/glucocorticoid regulated kinase inhibitor","mergeTargets":"SGK1","Ntar":1,"isLAD":false,"Target_pathway":"Gene expression (Transcription); Generic Transcription Pathway; Ion channel transport; NGF-stimulated transcription; Nuclear Events (kinase and transcription factor activation); RNA Polymerase II Transcription; Regulation of TP53 Activity; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Signal Transduction; Signaling by NTRK1 (TRKA); Signaling by NTRKs; Signaling by Receptor Tyrosine Kinases; Stimuli-sensing channels; Transcriptional Regulation by MECP2; Transcriptional Regulation by TP53; Transport of small molecules"}
{"pert_id":"BRD-A80017228","pert_iname":"bendroflumethiazide","canonical_smiles":"NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F","inchi_key":"HDWIHXWEUNVBIY-UHFFFAOYSA-N","target":"SLC12A3","MOA":"Sodium/potassium/chloride transporter inhibitor","is_touchstone":1,"pubchem_cid":"2315","chembl_id":"CHEMBL1684","molregno":515239,"PubChem_ID":2315,"DrugBank_ID":"DB00436","pref_name":"BENDROFLUMETHIAZIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1959,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-thiazide","usan_stem_definition":"diuretics (thiazide derivatives)","indication_class":"Antihypertensive; Diuretic","withdrawn_flag":0,"mechanism_of_action":"Thiazide-sensitive sodium-chloride cotransporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"bendroflumethiazide","MOAclue":"Sodium/potassium/chloride transporter inhibitor","mergeMOA":"Sodium/potassium/chloride transporter inhibitor; Thiazide-sensitive sodium-chloride cotransporter inhibitor","t_gn_sym":"CA1; CA4; KCNMA1; SLC12A1; SLC12A3","mergeTargets":"SLC12A3; CA1; CA4; KCNMA1; SLC12A1","Ntar":5,"isLAD":false,"Target_pathway":"Acetylcholine inhibits contraction of outer hair cells; Ca2+ activated K+ channels; Cation-coupled Chloride cotransporters; Cytokine Signaling in Immune system; Defective SLC12A1 causes Bartter syndrome 1 (BS1); Defective SLC12A3 causes Gitelman syndrome (GS); Disease; Disorders of transmembrane transporters; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Hemostasis; Immune System; Interleukin-12 family signaling; Interleukin-12 signaling; Metabolism; Neuronal System; Nitric oxide stimulates guanylate cyclase; O2/CO2 exchange in erythrocytes; Platelet homeostasis; Potassium Channels; Reversible hydration of carbon dioxide; SLC transporter disorders; SLC-mediated transmembrane transport; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Signaling by Interleukins; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; cGMP effects"}
{"pert_id":"BRD-K63630713","pert_iname":"etacrynic-acid","canonical_smiles":"CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl","inchi_key":"AVOLMBLBETYQHX-UHFFFAOYSA-N","target":"SLC12A1","MOA":"Sodium/potassium/chloride transporter inhibitor","is_touchstone":1,"pubchem_cid":"3278","chembl_id":"CHEMBL456","molregno":2654,"PubChem_ID":3278,"DrugBank_ID":"DB00903","pref_name":"ETHACRYNIC ACID","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1967,"oral":1,"parenteral":1,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1963,"availability_type":1,"indication_class":"Diuretic","withdrawn_flag":0,"mechanism_of_action":"Sodium-(potassium)-chloride cotransporter 2 inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"etacrynic-acid","MOAclue":"Sodium/potassium/chloride transporter inhibitor","mergeMOA":"Sodium/potassium/chloride transporter inhibitor; Sodium-(potassium)-chloride cotransporter 2 inhibitor","t_gn_sym":"ATP1A1; SLC12A1; SLC12A2","mergeTargets":"SLC12A1; ATP1A1; SLC12A2","Ntar":3,"isLAD":false,"Target_pathway":"Cardiac conduction; Cation-coupled Chloride cotransporters; Defective SLC12A1 causes Bartter syndrome 1 (BS1); Disease; Disorders of transmembrane transporters; Infectious disease; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Muscle contraction; Potential therapeutics for SARS; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules"}
{"pert_id":"BRD-K36862742","pert_iname":"hydroflumethiazide","canonical_smiles":"NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F","inchi_key":"DMDGGSIALPNSEE-UHFFFAOYSA-N","target":"SLC12A1","MOA":"Sodium/potassium/chloride transporter inhibitor","is_touchstone":1,"pubchem_cid":"3647","chembl_id":"CHEMBL1763","molregno":583522,"PubChem_ID":3647,"DrugBank_ID":"DB00774","pref_name":"HYDROFLUMETHIAZIDE","max_phase":4,"therapeutic_flag":1,"molecule_type":"Small molecule","first_approval":1959,"oral":1,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"availability_type":1,"usan_stem":"-thiazide","usan_stem_definition":"diuretics (thiazide derivatives)","indication_class":"Antihypertensive; Diuretic","withdrawn_flag":0,"mechanism_of_action":"Thiazide-sensitive sodium-chloride cotransporter inhibitor","action_type":"INHIBITOR","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"NameAliasMer":"hydroflumethiazide","MOAclue":"Sodium/potassium/chloride transporter inhibitor","mergeMOA":"Sodium/potassium/chloride transporter inhibitor; Thiazide-sensitive sodium-chloride cotransporter inhibitor","t_gn_sym":"ATP1A1; CA1; CA12; CA4; CA9; KCNMA1; SLC12A1","mergeTargets":"SLC12A1; ATP1A1; CA1; CA12; CA4; CA9; KCNMA1","Ntar":7,"isLAD":false,"Target_pathway":"Acetylcholine inhibits contraction of outer hair cells; Ca2+ activated K+ channels; Cardiac conduction; Cation-coupled Chloride cotransporters; Cellular response to hypoxia; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; Defective SLC12A1 causes Bartter syndrome 1 (BS1); Disease; Disorders of transmembrane transporters; Erythrocytes take up carbon dioxide and release oxygen; Erythrocytes take up oxygen and release carbon dioxide; Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation; Hemostasis; Immune System; Infectious disease; Interleukin-12 family signaling; Interleukin-12 signaling; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Metabolism; Muscle contraction; Neuronal System; Nitric oxide stimulates guanylate cyclase; O2/CO2 exchange in erythrocytes; Platelet homeostasis; Potassium Channels; Potential therapeutics for SARS; Regulation of gene expression by Hypoxia-inducible Factor; Reversible hydration of carbon dioxide; SARS-CoV Infections; SLC transporter disorders; SLC-mediated transmembrane transport; Sensory Perception; Sensory processing of sound; Sensory processing of sound by inner hair cells of the cochlea; Sensory processing of sound by outer hair cells of the cochlea; Signaling by Interleukins; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; cGMP effects"}
{"pert_id":"BRD-K34098590","pert_iname":"tienilic-acid","canonical_smiles":"OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl","inchi_key":"AGHANLSBXUWXTB-UHFFFAOYSA-N","target":"CYP2C9; SLC12A1","MOA":"Sodium/potassium/chloride transporter inhibitor","is_touchstone":1,"pubchem_cid":"38409","chembl_id":"CHEMBL267744","molregno":2819,"PubChem_ID":38409,"DrugBank_ID":"DB04831","pref_name":"TICRYNAFEN","max_phase":4,"therapeutic_flag":0,"molecule_type":"Small molecule","first_approval":1979,"oral":0,"parenteral":0,"topical":0,"natural_product":0,"inorganic_flag":0,"usan_year":1975,"availability_type":-2,"indication_class":"Diuretic; Uricosuric; Antihypertensive","withdrawn_flag":1,"mechanism_of_action":"Unknown","direct_interaction":1,"molecular_mechanism":1,"disease_efficacy":1,"mechanism_comment":"Uricosuric diuretic action","NameAliasMer":"tienilic-acid","MOAclue":"Sodium/potassium/chloride transporter inhibitor","mergeMOA":"Sodium/potassium/chloride transporter inhibitor; Unknown","t_gn_sym":"CYP2C9; SLC12A1; SLC22A12","mergeTargets":"CYP2C9; SLC12A1; SLC22A12","Ntar":3,"isLAD":false,"Target_pathway":"Arachidonic acid metabolism; Biological oxidations; Biosynthesis of DHA-derived SPMs; Biosynthesis of maresin-like SPMs; Biosynthesis of maresins; Biosynthesis of specialized proresolving mediators (SPMs); CYP2E1 reactions; Cation-coupled Chloride cotransporters; Cytochrome P450 - arranged by substrate type; Defective SLC12A1 causes Bartter syndrome 1 (BS1); Defective SLC22A12 causes renal hypouricemia 1 (RHUC1); Disease; Disorders of transmembrane transporters; Fatty acid metabolism; Metabolism; Metabolism of lipids; Organic anion transport; Organic cation/anion/zwitterion transport; Phase I - Functionalization of compounds; SLC transporter disorders; SLC-mediated transmembrane transport; Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE); Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET); Transport of bile salts and organic acids, metal ions and amine compounds; Transport of inorganic cations/anions and amino acids/oligopeptides; Transport of small molecules; Xenobiotics"}
{"pert_id":"BRD-K64838454","pert_iname":"dipraglurant","canonical_smiles":"Fc1ccc2nc(CCC#Cc3ccccn3)cn2c1","inchi_key":"LZXMUJCJAWVHPZ-UHFFFAOYSA-N","target":"GRM5","MOA":"Glutamate receptor negative allosteric modulator","NameAliasMer":"dipraglurant","mergeMOA":"Glutamate receptor negative allosteric modulator","t_gn_sym":"GRM5","mergeTargets":"GRM5","Ntar":1,"isLAD":false,"Target_pathway":"Class C/3 (Metabotropic glutamate/pheromone receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Neurexins and neuroligins; Neuronal System; Protein-protein interactions at synapses; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K82823076","pert_iname":"Ro-15-4513","canonical_smiles":"CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)N=[N+]=[N-]","inchi_key":"CFSOJZTUTOQNIA-UHFFFAOYSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA5","MOA":"GABA benzodiazepine site receptor inverse agonist","is_touchstone":1,"pubchem_cid":"5081","chembl_id":"CHEMBL6597","molregno":729,"PubChem_ID":5081,"pref_name":"Ro-154513","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"Ro-15-4513","mergeMOA":"GABA benzodiazepine site receptor inverse agonist","t_gn_sym":"GABRA2; GABRA3; GABRA4; GABRA5; GABRA6; GABRB2; GABRG2","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA5; GABRA4; GABRA6; GABRB2; GABRG2","Ntar":8,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K96936751","pert_iname":"bretazenil","canonical_smiles":"CC(C)(C)OC(=O)c1ncn-2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc-21","inchi_key":"LWUDDYHYYNNIQI-ZDUSSCGKSA-N","target":"GABRA1; GABRA2; GABRA3; GABRA5","MOA":"GABA benzodiazepine site receptor partial agonist","NameAliasMer":"bretazenil","mergeMOA":"GABA benzodiazepine site receptor partial agonist","t_gn_sym":"GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRP; GABRR1; GABRR2","mergeTargets":"GABRA1; GABRA2; GABRA3; GABRA5; GABRB1; GABRB2; GABRB3; GABRD; GABRE; GABRP; GABRR1; GABRR2","Ntar":12,"isLAD":false,"Target_pathway":"GABA receptor activation; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Signal Transduction; Signaling by ERBB4; Signaling by Receptor Tyrosine Kinases; Transmission across Chemical Synapses"}
{"pert_id":"BRD-K32218650","pert_iname":"MBX-2982","canonical_smiles":"CCc1cnc(nc1)N1CCC(CC1)c1nc(COc2ccc(cc2)-n2cnnn2)cs1","inchi_key":"NFTMKHWBOINJGM-UHFFFAOYSA-N","target":"GPR119","MOA":"Glucose dependent insulinotropic receptor agonist","NameAliasMer":"MBX-2982","mergeMOA":"Glucose dependent insulinotropic receptor agonist","t_gn_sym":"HCAR3","mergeTargets":"GPR119; HCAR3","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (i) signalling events; GPCR downstream signalling; GPCR ligand binding; Hydroxycarboxylic acid-binding receptors; Incretin synthesis, secretion, and inactivation; Metabolism of proteins; Peptide hormone metabolism; Signal Transduction; Signaling by GPCR; Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1); Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polypeptide (GIP)"}
{"pert_id":"BRD-A18579359","pert_iname":"wiskostatin","canonical_smiles":"CN(C)CC(O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13","inchi_key":"XUBJEDZHBUPBKL-UHFFFAOYSA-N","target":"WASL","MOA":"Neural Wiskott-Aldrich syndrome protein inhibitor","is_touchstone":1,"pubchem_cid":"2775510","chembl_id":"CHEMBL1476463","molregno":900347,"PubChem_ID":2775510,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"wiskostatin","MOAclue":"Neural Wiskott-Aldrich syndrome protein inhibitor","mergeMOA":"Neural Wiskott-Aldrich syndrome protein inhibitor","t_gn_sym":"WAS; WASL","mergeTargets":"WASL; WAS","Ntar":2,"isLAD":false,"Target_pathway":"Adaptive Immune System; Axon guidance; CDC42 GTPase cycle; Cell-Cell communication; Clathrin-mediated endocytosis; DCC mediated attractive signaling; Developmental Biology; Disease; EPH-Ephrin signaling; EPHB-mediated forward signaling; FCGR3A-mediated phagocytosis; Fcgamma receptor (FCGR) dependent phagocytosis; Generation of second messenger molecules; Immune System; Infectious disease; Innate Immune System; Leishmania infection; Leishmania phagocytosis; Membrane Trafficking; Metabolism; Metabolism of nitric oxide: NOS3 activation and regulation; NOSTRIN mediated eNOS trafficking; Nephrin family interactions; Nervous system development; Netrin-1 signaling; Parasite infection; RAC1 GTPase cycle; RHO GTPase Effectors; RHO GTPase cycle; RHO GTPases Activate WASPs and WAVEs; RHOJ GTPase cycle; RHOQ GTPase cycle; RHOV GTPase cycle; Regulation of actin dynamics for phagocytic cup formation; Signal Transduction; Signaling by Rho GTPases; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; TCR signaling; Vesicle-mediated transport"}
{"pert_id":"BRD-A45107007","pert_iname":"salubrinal","canonical_smiles":"ClC(Cl)(Cl)C(NC(=O)C=Cc1ccccc1)NC(=S)Nc1cccc2cccnc12","inchi_key":"LCOIAYJMPKXARU-VAWYXSNFSA-N","target":"EIF2S1","MOA":"Eukaryotic translation initiation factor inhibitor","is_touchstone":1,"pubchem_cid":"5717801","chembl_id":"CHEMBL180127","molregno":302475,"PubChem_ID":5717801,"pref_name":"SALUBRINAL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"salubrinal","MOAclue":"Eukaryotic translation initiation factor inhibitor","mergeMOA":"Eukaryotic translation initiation factor inhibitor","t_gn_sym":"EIF2S1; SLC6A9","mergeTargets":"EIF2S1; SLC6A9","Ntar":2,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Activation of the mRNA upon binding of the cap-binding complex and eIFs, and subsequent binding to 43S; Cap-dependent Translation Initiation; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Eukaryotic Translation Initiation; Formation of the ternary complex, and subsequently, the 43S complex; GTP hydrolysis and joining of the 60S ribosomal subunit; L13a-mediated translational silencing of Ceruloplasmin expression; Metabolism of proteins; Na+/Cl- dependent neurotransmitter transporters; PERK regulates gene expression; Recycling of eIF2:GDP; Response of EIF2AK1 (HRI) to heme deficiency; Response of EIF2AK4 (GCN2) to amino acid deficiency; Ribosomal scanning and start codon recognition; SLC-mediated transmembrane transport; Translation; Translation initiation complex formation; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Unfolded Protein Response (UPR)"}
{"pert_id":"BRD-A77299732","pert_iname":"salubrinal","canonical_smiles":"ClC(Cl)(Cl)C(NC(=O)C=Cc1ccccc1)NC(=S)Nc2cccc3cccnc23","inchi_key":"LCOIAYJMPKXARU-UHFFFAOYSA-N","target":"EIF2S1","MOA":"Eukaryotic translation initiation factor inhibitor","is_touchstone":1,"pubchem_cid":"5717801","chembl_id":"CHEMBL180127","molregno":302475,"PubChem_ID":5717801,"pref_name":"SALUBRINAL","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"salubrinal","MOAclue":"Eukaryotic translation initiation factor inhibitor","mergeMOA":"Eukaryotic translation initiation factor inhibitor","t_gn_sym":"EIF2S1; SLC6A9","mergeTargets":"EIF2S1; SLC6A9","Ntar":2,"isLAD":false,"Target_pathway":"ABC-family proteins mediated transport; Activation of the mRNA upon binding of the cap-binding complex and eIFs, and subsequent binding to 43S; Cap-dependent Translation Initiation; Cellular response to starvation; Cellular responses to stimuli; Cellular responses to stress; Eukaryotic Translation Initiation; Formation of the ternary complex, and subsequently, the 43S complex; GTP hydrolysis and joining of the 60S ribosomal subunit; L13a-mediated translational silencing of Ceruloplasmin expression; Metabolism of proteins; Na+/Cl- dependent neurotransmitter transporters; PERK regulates gene expression; Recycling of eIF2:GDP; Response of EIF2AK1 (HRI) to heme deficiency; Response of EIF2AK4 (GCN2) to amino acid deficiency; Ribosomal scanning and start codon recognition; SLC-mediated transmembrane transport; Translation; Translation initiation complex formation; Transport of bile salts and organic acids, metal ions and amine compounds; Transport of small molecules; Unfolded Protein Response (UPR)"}
{"pert_id":"BRD-K21295289","pert_iname":"senicapoc","canonical_smiles":"NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1","inchi_key":"SCTZUZTYRMOMKT-UHFFFAOYSA-N","target":"KCNN4","MOA":"Intermediate conductance potassium channel blocker","NameAliasMer":"senicapoc","mergeMOA":"Intermediate conductance potassium channel blocker","t_gn_sym":"KCNN4","mergeTargets":"KCNN4","Ntar":1,"isLAD":false,"Target_pathway":"Ca2+ activated K+ channels; Neuronal System; Potassium Channels"}
{"pert_id":"BRD-K92213669","pert_iname":"lomitapide","canonical_smiles":"FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)c2ccccc2-c2ccc(cc2)C(F)(F)F)c2ccccc2-c2ccccc12","inchi_key":"MBBCVAKAJPKAKM-UHFFFAOYSA-N","target":"MTTP","MOA":"Microsomal trigylceride transfer protein inhibitor","NameAliasMer":"lomitapide","mergeMOA":"Microsomal trigylceride transfer protein inhibitor","t_gn_sym":"MTTP","mergeTargets":"MTTP","Ntar":1,"isLAD":false,"Target_pathway":"Chylomicron assembly; Plasma lipoprotein assembly; Plasma lipoprotein assembly, remodeling, and clearance; Transport of small molecules; VLDL assembly"}
{"pert_id":"BRD-A66155091","pert_iname":"trilostane","canonical_smiles":"C[C@]12CC[C@@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)C(C[C@]35C)C#N)[C@@H]1CC[C@H]2O","inchi_key":"RLQVKDVIBJCQGE-VWWPZJNLSA-N","target":"ESR1; ESR2; HSD3B2","MOA":"3beta-hydroxy-delta5-steroid dehydrogenase inhibitor","NameAliasMer":"trilostane","mergeMOA":"3beta-hydroxy-delta5-steroid dehydrogenase inhibitor","t_gn_sym":"ESR2; HSD3B1; HSD3B2","mergeTargets":"ESR1; ESR2; HSD3B2; HSD3B1","Ntar":4,"isLAD":false,"Target_pathway":"Androgen biosynthesis; Constitutive Signaling by Aberrant PI3K in Cancer; Deubiquitination; Disease; Diseases of signal transduction by growth factor receptors and second messengers; ESR-mediated signaling; Estrogen-dependent gene expression; Extra-nuclear estrogen signaling; Gene expression (Transcription); Generic Transcription Pathway; Glucocorticoid biosynthesis; Intracellular signaling by second messengers; Metabolism; Metabolism of lipids; Metabolism of proteins; Metabolism of steroid hormones; Metabolism of steroids; Mineralocorticoid biosynthesis; Negative regulation of the PI3K/AKT network; Nuclear Receptor transcription pathway; Nuclear signaling by ERBB4; Ovarian tumor domain proteases; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; Post-translational protein modification; RNA Polymerase II Transcription; RUNX1 regulates estrogen receptor mediated transcription; RUNX1 regulates transcription of genes involved in WNT signaling; Regulation of RUNX2 expression and activity; SUMO E3 ligases SUMOylate target proteins; SUMOylation; SUMOylation of intracellular receptors; Signal Transduction; Signaling by ERBB4; Signaling by Nuclear Receptors; Signaling by Receptor Tyrosine Kinases; TFAP2 (AP-2) family regulates transcription of growth factors and their receptors; Transcriptional regulation by RUNX1; Transcriptional regulation by RUNX2; Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors"}
{"pert_id":"BRD-K61401890","pert_iname":"deguelin","canonical_smiles":"COc1cc2OC[C@H]3Oc4c5C=CC(C)(C)Oc5ccc4C(=O)[C@H]3c2cc1OC","inchi_key":"ORDAZKGHSNRHTD-UXHICEINSA-N","target":"AKT1","MOA":"NADH-ubiquinone oxidoreductase (Complex I) inhibitor","is_touchstone":1,"pubchem_cid":"107935","chembl_id":"CHEMBL393417","molregno":407114,"PubChem_ID":107935,"pref_name":"DEGUELIN","max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"deguelin","MOAclue":"NADH-ubiquinone oxidoreductase (Complex I) inhibitor","mergeMOA":"NADH-ubiquinone oxidoreductase (Complex I) inhibitor","t_gn_sym":"AKT1","mergeTargets":"AKT1","Ntar":1,"isLAD":true,"Target_pathway":"AKT phosphorylates targets in the cytosol; AKT phosphorylates targets in the nucleus; AKT-mediated inactivation of FOXO1A; Activation of BAD and translocation to mitochondria; Activation of BH3-only proteins; Adaptive Immune System; Apoptosis; Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA; CD28 co-stimulation; CD28 dependent PI3K/Akt signaling; CTLA4 inhibitory signaling; Cell Cycle; Cell Cycle, Mitotic; Constitutive Signaling by AKT1 E17K in Cancer; Costimulation by the CD28 family; Cyclin A:Cdk2-associated events at S phase entry; Cyclin E associated events during G1/S transition; Cytokine Signaling in Immune system; Deactivation of the beta-catenin transactivating complex; Developmental Biology; Disease; Diseases of signal transduction by growth factor receptors and second messengers; Downregulation of ERBB2 signaling; Downregulation of ERBB2:ERBB3 signaling; ESR-mediated signaling; Estrogen-dependent nuclear events downstream of ESR-membrane signaling; Extra-nuclear estrogen signaling; FLT3 Signaling; FOXO-mediated transcription; G beta:gamma signalling through PI3Kgamma; G-protein beta:gamma signalling; G1/S Transition; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Hemostasis; Immune System; Integrin signaling; Interleukin-4 and Interleukin-13 signaling; Intracellular signaling by second messengers; Intrinsic Pathway for Apoptosis; KSRP (KHSRP) binds and destabilizes mRNA; MTOR signalling; Membrane Trafficking; Metabolism; Metabolism of RNA; Metabolism of cofactors; Metabolism of nitric oxide: NOS3 activation and regulation; Metabolism of vitamins and cofactors; Mitotic G1 phase and G1/S transition; Negative regulation of NOTCH4 signaling; Negative regulation of the PI3K/AKT network; PI3K/AKT Signaling in Cancer; PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling; PIP3 activates AKT signaling; PTEN Regulation; PTK6 Regulates RTKs and Their Effectors AKT1 and DOK1; Platelet Aggregation (Plug Formation); Platelet activation, signaling and aggregation; Programmed Cell Death; RAB GEFs exchange GTP for GDP on RABs; RNA Polymerase II Transcription; RUNX2 regulates genes involved in cell migration; Rab regulation of trafficking; Regulation of PTEN stability and activity; Regulation of TP53 Activity; Regulation of TP53 Activity through Acetylation; Regulation of TP53 Activity through Association with Co-factors; Regulation of TP53 Degradation; Regulation of TP53 Expression and Degradation; Regulation of beta-cell development; Regulation of gene expression in beta cells; Regulation of localization of FOXO transcription factors; Regulation of mRNA stability by proteins that bind AU-rich elements; S Phase; Signal Transduction; Signaling by ERBB2; Signaling by GPCR; Signaling by Interleukins; Signaling by NOTCH; Signaling by NOTCH4; Signaling by Non-Receptor Tyrosine Kinases; Signaling by Nuclear Receptors; Signaling by PTK6; Signaling by Receptor Tyrosine Kinases; Signaling by VEGF; Signaling by WNT; TCF dependent signaling in response to WNT; TP53 Regulates Metabolic Genes; Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation; Transcriptional Regulation by TP53; Transcriptional regulation by RUNX2; Translocation of SLC2A4 (GLUT4) to the plasma membrane; VEGFA-VEGFR2 Pathway; VEGFR2 mediated vascular permeability; Vesicle-mediated transport; eNOS activation"}
{"pert_id":"BRD-A61599461","pert_iname":"BRD-A61599461","canonical_smiles":"COc1ccc(cc1COc1c(C)cccc1C)C1Nc2ccccc2C(=O)N1Cc1cccnc1","inchi_key":"ODFGSMOTQLYMHU-UHFFFAOYSA-N","target":"TSHR","MOA":"Thyroid-stimulating hormone receptor inverse agonist","is_touchstone":0,"pubchem_cid":"50897816","NameAliasMer":"BRD-A61599461","mergeMOA":"Thyroid-stimulating hormone receptor inverse agonist","mergeTargets":"TSHR","Ntar":1,"isLAD":false,"Target_pathway":"ADORA2B mediated anti-inflammatory cytokines production; Anti-inflammatory response favouring Leishmania parasite infection; Class A/1 (Rhodopsin-like receptors); Disease; G alpha (s) signalling events; GPCR downstream signalling; GPCR ligand binding; Hormone ligand-binding receptors; Infectious disease; Leishmania infection; Leishmania parasite growth and survival; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K93480852","pert_iname":"KN-93","canonical_smiles":"COc1ccc(cc1)S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c3ccc(Cl)cc3","inchi_key":"LLLQTDSSHZREGW-AATRIKPKSA-N","target":"CAMK2A","MOA":"Calcium/calmodulin dependent protein kinase inhibitor","is_touchstone":1,"pubchem_cid":"5312122","chembl_id":"CHEMBL155333","molregno":254274,"PubChem_ID":5312122,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"KN-93","MOAclue":"Calcium-calmodulin dependent protein kinase inhibitor","mergeMOA":"Calcium/calmodulin dependent protein kinase inhibitor; Calcium-calmodulin dependent protein kinase inhibitor","t_gn_sym":"CAMK2A","mergeTargets":"CAMK2A","Ntar":1,"isLAD":true,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Beta-catenin independent WNT signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Cardiac conduction; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DAG and IP3 signaling; Disease; Diseases of signal transduction by growth factor receptors and second messengers; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HSF1-dependent transactivation; Immune System; Interferon Signaling; Interferon gamma signaling; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; Opioid Signalling; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phase 0 - rapid depolarisation; Post NMDA receptor activation events; RAF activation; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Regulation of MECP2 expression and activity; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Trafficking of AMPA receptors; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K55454768","pert_iname":"TAS-301","canonical_smiles":"COc1ccc(cc1)C(=C2C(=O)Nc3ccccc23)c4ccc(OC)cc4","inchi_key":"KUEYYIJXBRWZIB-UHFFFAOYSA-N","target":"CAMK2A","MOA":"Calcium/calmodulin dependent protein kinase inhibitor","is_touchstone":1,"pubchem_cid":"9885087","chembl_id":"CHEMBL1377300","molregno":801184,"PubChem_ID":9885087,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"TAS-301","MOAclue":"Calcium-calmodulin dependent protein kinase inhibitor","mergeMOA":"Calcium/calmodulin dependent protein kinase inhibitor; Calcium-calmodulin dependent protein kinase inhibitor","t_gn_sym":"CAMK2A","mergeTargets":"CAMK2A","Ntar":1,"isLAD":false,"Target_pathway":"Activation of NMDA receptors and postsynaptic events; Assembly and cell surface presentation of NMDA receptors; Beta-catenin independent WNT signaling; CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling; Ca-dependent events; Ca2+ pathway; CaM pathway; CaMK IV-mediated phosphorylation of CREB; Calmodulin induced events; Cardiac conduction; Cellular response to heat stress; Cellular responses to stimuli; Cellular responses to stress; Cytokine Signaling in Immune system; DAG and IP3 signaling; Disease; Diseases of signal transduction by growth factor receptors and second messengers; G alpha (i) signalling events; G-protein mediated events; GPCR downstream signalling; Gene expression (Transcription); Generic Transcription Pathway; Glutamate binding, activation of AMPA receptors and synaptic plasticity; HSF1-dependent transactivation; Immune System; Interferon Signaling; Interferon gamma signaling; Intracellular signaling by second messengers; Ion channel transport; Ion homeostasis; Ion transport by P-type ATPases; Long-term potentiation; MAPK family signaling cascades; MAPK1/MAPK3 signaling; Muscle contraction; Negative regulation of NMDA receptor-mediated neuronal transmission; Neuronal System; Neurotransmitter receptors and postsynaptic signal transmission; Oncogenic MAPK signaling; Opioid Signalling; PLC beta mediated events; Paradoxical activation of RAF signaling by kinase inactive BRAF; Phase 0 - rapid depolarisation; Post NMDA receptor activation events; RAF activation; RAF/MAP kinase cascade; RNA Polymerase II Transcription; Ras activation upon Ca2+ influx through NMDA receptor; Regulation of MECP2 expression and activity; Signal Transduction; Signaling by BRAF and RAF1 fusions; Signaling by GPCR; Signaling by RAF1 mutants; Signaling by RAS mutants; Signaling by WNT; Signaling by moderate kinase activity BRAF mutants; Signaling downstream of RAS mutants; Trafficking of AMPA receptors; Transcriptional Regulation by MECP2; Transmission across Chemical Synapses; Transport of small molecules; Unblocking of NMDA receptors, glutamate binding and activation"}
{"pert_id":"BRD-K99504665","pert_iname":"goserelin-acetate","canonical_smiles":"CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O","inchi_key":"BLCLNMBMMGCOAS-URPVMXJPSA-N","target":"GNRHR","MOA":"Gonadotropin releasing factor hormone receptor agonist","NameAliasMer":"goserelin-acetate","mergeMOA":"Gonadotropin releasing factor hormone receptor agonist","mergeTargets":"GNRHR","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hormone ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K62685538","pert_iname":"triptorelin","canonical_smiles":"CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O","inchi_key":"VXKHXGOKWPXYNA-PGBVPBMZSA-N","target":"GNRHR","MOA":"Gonadotropin releasing factor hormone receptor agonist","NameAliasMer":"triptorelin","mergeMOA":"Gonadotropin releasing factor hormone receptor agonist","t_gn_sym":"GNRHR","mergeTargets":"GNRHR","Ntar":1,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hormone ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K62221994","pert_iname":"T-98475","canonical_smiles":"CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c3sc(c(CN(C)Cc4ccccc4)c3c1=O)c5ccc(NC(=O)C(C)C)cc5","inchi_key":"RANJJVIMTOIWIN-UHFFFAOYSA-N","target":"GNRHR","MOA":"Gonadotropin releasing factor hormone receptor antagonist","is_touchstone":1,"pubchem_cid":"9874838","chembl_id":"CHEMBL71917","molregno":109406,"PubChem_ID":9874838,"max_phase":0,"therapeutic_flag":0,"molecule_type":"Small molecule","oral":0,"parenteral":0,"topical":0,"natural_product":-1,"inorganic_flag":-1,"availability_type":-1,"withdrawn_flag":0,"NameAliasMer":"T-98475","MOAclue":"Gonadotropin releasing factor hormone receptor antagonist","mergeMOA":"Gonadotropin releasing factor hormone receptor antagonist","t_gn_sym":"GNRH1; GNRHR","mergeTargets":"GNRHR; GNRH1","Ntar":2,"isLAD":false,"Target_pathway":"Class A/1 (Rhodopsin-like receptors); G alpha (q) signalling events; GPCR downstream signalling; GPCR ligand binding; Hormone ligand-binding receptors; Signal Transduction; Signaling by GPCR"}
{"pert_id":"BRD-K53397409","pert_iname":"benzoic-acid","canonical_smiles":"OC(=O)c1ccccc1","inchi_key":"WPYMKLBDIGXBTP-UHFFFAOYSA-N","target":"RAB9A","MOA":"Precursor for food preservatives, plasticizers and medicinal compounds","NameAliasMer":"benzoic-acid","mergeMOA":"Precursor for food preservatives, plasticizers and medicinal compounds","mergeTargets":"RAB9A","Ntar":1,"isLAD":false,"Target_pathway":"Intra-Golgi and retrograde Golgi-to-ER traffic; Membrane Trafficking; Metabolism of proteins; Post-translational protein modification; RAB GEFs exchange GTP for GDP on RABs; RAB geranylgeranylation; RHOBTB3 ATPase cycle; Rab regulation of trafficking; Retrograde transport at the Trans-Golgi-Network; Signal Transduction; Signaling by Rho GTPases, Miro GTPases and RHOBTB3; Vesicle-mediated transport"}